# 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_rem560dls
_database_code_depnum_ccdc_archive 'CCDC 1431263'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DENSX01_rem560dls           
;
PROBLEM: The ratio of the calculated to measured crystal density
RESPONSE: Density was not measured
;
_vrf_THETM01_rem560dls           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weak diffraction at high angles; data collected using synchrotron radiation
;
_vrf_PLAT411_rem560dls           
;
PROBLEM: Short Inter H...H Contact  H12    ..  H66D    ..       1.79 Ang.
RESPONSE: An artefact of disorder
;

# Added during the CSD deposition process: Wednesday 14th of October 2015 12:50:06 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2 C24 H48 Na O6 +,C 88 H100 Mg2 N8 Si2 2-,2 C4 H8 O'
_chemical_formula_sum            'C144 H212 Mg2 N8 Na2 O14 Si2'
_chemical_formula_weight         2429.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0312 0.0235 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0419 0.0344 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0679 0.0668 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.601(7)
_cell_length_b                   15.449(8)
_cell_length_c                   34.612(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.851(8)
_cell_angle_gamma                90
_cell_volume                     6730(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3662
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.28

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             2636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond Light Source beamline I19'
_diffrn_measurement_device_type  
'Crystal Logic diffractometer and Rigaku Saturn 724+ detector'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29380
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         21.314
_diffrn_reflns_theta_full        21.314
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8121
_reflns_number_gt                3861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_refine_special_details          'Disordered THF ligands and solvent molecule'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1966P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8121
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     3054
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.3319
_refine_ls_wR_factor_gt          0.2634
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.54482(18) 0.62620(15) 0.56459(7) 0.0537(8) Uani 1 1 d . . . . .
N1 N 0.5873(5) 0.6128(4) 0.50692(17) 0.0568(16) Uani 1 1 d . . . . .
N2 N 0.5387(5) 0.4908(4) 0.44611(17) 0.0556(16) Uani 1 1 d . . . . .
C1 C 0.6537(6) 0.5491(5) 0.4970(2) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.7207 0.5445 0.5107 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6298(6) 0.4907(5) 0.4683(2) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.6808 0.4471 0.4636 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4771(6) 0.5619(5) 0.4509(2) 0.0553(19) Uani 1 1 d . . . . .
C4 C 0.3844(7) 0.5742(5) 0.4271(2) 0.067(2) Uani 1 1 d . . . . .
H4 H 0.3659 0.5330 0.4075 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3209(7) 0.6450(6) 0.4317(3) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.2594 0.6527 0.4151 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3448(7) 0.7049(6) 0.4602(3) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.3005 0.7541 0.4628 0.092 Uiso 1 1 calc R U . . .
C7 C 0.4326(6) 0.6938(5) 0.4847(2) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.4473 0.7347 0.5048 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5004(6) 0.6239(5) 0.4809(2) 0.0549(19) Uani 1 1 d . . . . .
N3 N 0.4696(4) 0.7292(4) 0.58716(17) 0.0564(16) Uani 1 1 d . . . . .
C9 C 0.4124(6) 0.7992(5) 0.5717(2) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.4625(6) 0.8763(5) 0.5607(2) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.4049(7) 0.9414(5) 0.5427(3) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.4410 0.9923 0.5352 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2981(8) 0.9360(6) 0.5351(3) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.2601 0.9818 0.5224 0.111 Uiso 1 1 calc R U . . .
C13 C 0.2468(7) 0.8629(7) 0.5463(3) 0.089(3) Uani 1 1 d . . . . .
H13 H 0.1720 0.8590 0.5419 0.106 Uiso 1 1 calc R U . . .
C14 C 0.3017(6) 0.7932(5) 0.5643(2) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.5821(6) 0.8853(4) 0.5658(2) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.6067 0.8456 0.5872 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6368(6) 0.8569(5) 0.5294(2) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.7139 0.8635 0.5335 0.105 Uiso 1 1 calc R U . . .
H16B H 0.6197 0.7962 0.5238 0.105 Uiso 1 1 calc R U . . .
H16C H 0.6118 0.8930 0.5075 0.105 Uiso 1 1 calc R U . . .
C17 C 0.6174(7) 0.9768(5) 0.5772(3) 0.082(3) Uani 1 1 d . . . . .
H17A H 0.6951 0.9789 0.5800 0.124 Uiso 1 1 calc R U . . .
H17B H 0.5926 1.0177 0.5570 0.124 Uiso 1 1 calc R U . . .
H17C H 0.5871 0.9926 0.6017 0.124 Uiso 1 1 calc R U . . .
C18 C 0.2410(6) 0.7155(6) 0.5762(3) 0.080(3) Uani 1 1 d . . . . .
H18 H 0.2936 0.6682 0.5820 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1835(8) 0.7323(7) 0.6128(3) 0.108(3) Uani 1 1 d . . . . .
H19A H 0.1446 0.6802 0.6199 0.162 Uiso 1 1 calc R U . . .
H19B H 0.2352 0.7474 0.6338 0.162 Uiso 1 1 calc R U . . .
H19C H 0.1334 0.7803 0.6085 0.162 Uiso 1 1 calc R U . . .
C20 C 0.1618(7) 0.6822(7) 0.5444(3) 0.110(4) Uani 1 1 d . . . . .
H20A H 0.1244 0.6314 0.5539 0.165 Uiso 1 1 calc R U . . .
H20B H 0.1101 0.7278 0.5375 0.165 Uiso 1 1 calc R U . . .
H20C H 0.2002 0.6663 0.5215 0.165 Uiso 1 1 calc R U . . .
N4 N 0.6151(4) 0.6322(4) 0.61898(16) 0.0543(16) Uani 1 1 d . . . . .
C21 C 0.7135(6) 0.6069(5) 0.6360(2) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.8078(6) 0.6468(5) 0.6252(3) 0.070(2) Uani 1 1 d . . . . .
C23 C 0.9045(7) 0.6190(6) 0.6406(3) 0.087(3) Uani 1 1 d . . . . .
H23 H 0.9674 0.6462 0.6326 0.105 Uiso 1 1 calc R U . . .
C24 C 0.9130(9) 0.5525(7) 0.6674(3) 0.097(3) Uani 1 1 d . . . . .
H24 H 0.9804 0.5333 0.6774 0.117 Uiso 1 1 calc R U . . .
C25 C 0.8210(9) 0.5152(6) 0.6790(3) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.8257 0.4707 0.6980 0.104 Uiso 1 1 calc R U . . .
C26 C 0.7218(7) 0.5401(5) 0.6643(2) 0.070(2) Uani 1 1 d . . . . .
C27 C 0.8062(6) 0.7191(5) 0.5958(3) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.7299 0.7336 0.5897 0.087 Uiso 1 1 calc R U . . .
C28 C 0.8605(8) 0.8030(6) 0.6110(3) 0.098(3) Uani 1 1 d . . . . .
H28A H 0.8569 0.8471 0.5907 0.147 Uiso 1 1 calc R U . . .
H28B H 0.8240 0.8240 0.6336 0.147 Uiso 1 1 calc R U . . .
H28C H 0.9350 0.7909 0.6186 0.147 Uiso 1 1 calc R U . . .
C29 C 0.8527(7) 0.6929(6) 0.5579(3) 0.088(3) Uani 1 1 d . . . . .
H29A H 0.8496 0.7421 0.5401 0.132 Uiso 1 1 calc R U . . .
H29B H 0.9269 0.6751 0.5628 0.132 Uiso 1 1 calc R U . . .
H29C H 0.8118 0.6445 0.5465 0.132 Uiso 1 1 calc R U . . .
C30 C 0.6256(8) 0.4972(5) 0.6783(2) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.5647 0.5126 0.6599 0.096 Uiso 1 1 calc R U . . .
C31 C 0.6312(10) 0.3986(6) 0.6804(3) 0.124(4) Uani 1 1 d . . . . .
H31A H 0.5647 0.3759 0.6899 0.186 Uiso 1 1 calc R U . . .
H31B H 0.6419 0.3752 0.6545 0.186 Uiso 1 1 calc R U . . .
H31C H 0.6907 0.3813 0.6980 0.186 Uiso 1 1 calc R U . . .
C32 C 0.6003(9) 0.5327(7) 0.7179(3) 0.109(3) Uani 1 1 d . . . . .
H32A H 0.5367 0.5039 0.7269 0.164 Uiso 1 1 calc R U . . .
H32B H 0.6604 0.5217 0.7363 0.164 Uiso 1 1 calc R U . . .
H32C H 0.5875 0.5951 0.7160 0.164 Uiso 1 1 calc R U . . .
Si Si 0.52204(16) 0.70374(13) 0.63188(6) 0.0567(7) Uani 1 1 d . . . . .
C33 C 0.4165(6) 0.6526(5) 0.6608(2) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.3783(8) 0.6861(6) 0.6942(3) 0.089(3) Uani 1 1 d . . . . .
H34 H 0.4090 0.7376 0.7047 0.107 Uiso 1 1 calc R U . . .
C35 C 0.2953(9) 0.6467(8) 0.7131(3) 0.115(4) Uani 1 1 d . . . . .
H35 H 0.2713 0.6721 0.7361 0.137 Uiso 1 1 calc R U . . .
C36 C 0.2484(9) 0.5727(8) 0.6995(3) 0.122(4) Uani 1 1 d . . . . .
H36 H 0.1910 0.5473 0.7122 0.147 Uiso 1 1 calc R U . . .
C37 C 0.2867(8) 0.5352(7) 0.6662(3) 0.103(3) Uani 1 1 d . . . . .
H37 H 0.2569 0.4826 0.6564 0.124 Uiso 1 1 calc R U . . .
C38 C 0.3688(7) 0.5751(5) 0.6473(2) 0.075(2) Uani 1 1 d . . . . .
H38 H 0.3934 0.5491 0.6245 0.090 Uiso 1 1 calc R U . . .
C39 C 0.5698(6) 0.7982(5) 0.6626(2) 0.060(2) Uani 1 1 d . . . . .
C40 C 0.5123(7) 0.8741(6) 0.6627(2) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.4501 0.8784 0.6461 0.090 Uiso 1 1 calc R U . . .
C41 C 0.5410(9) 0.9447(6) 0.6858(3) 0.085(3) Uani 1 1 d . . . . .
H41 H 0.4991 0.9958 0.6853 0.102 Uiso 1 1 calc R U . . .
C42 C 0.6313(8) 0.9386(6) 0.7095(3) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.6526 0.9864 0.7253 0.101 Uiso 1 1 calc R U . . .
C43 C 0.6894(8) 0.8666(8) 0.7106(3) 0.103(3) Uani 1 1 d . . . . .
H43 H 0.7516 0.8635 0.7272 0.123 Uiso 1 1 calc R U . . .
C44 C 0.6594(7) 0.7947(6) 0.6874(3) 0.087(3) Uani 1 1 d . . . . .
H44 H 0.7010 0.7435 0.6888 0.104 Uiso 1 1 calc R U . . .
Na Na -0.0875(3) 0.8142(2) 0.38360(10) 0.1044(13) Uani 1 1 d D . . . .
O1 O -0.0991(6) 0.7447(4) 0.32459(18) 0.101(2) Uani 1 1 d D U . . .
C45X C -0.1321(17) 0.6642(10) 0.3105(5) 0.096(5) Uani 0.481(11) 1 d D U P A 1
H45A H -0.2102 0.6642 0.3058 0.115 Uiso 0.481(11) 1 calc R U P A 1
H45B H -0.1135 0.6190 0.3300 0.115 Uiso 0.481(11) 1 calc R U P A 1
C46X C -0.0803(17) 0.6452(13) 0.2743(6) 0.086(5) Uani 0.481(11) 1 d D U P A 1
H46A H -0.1269 0.6606 0.2515 0.103 Uiso 0.481(11) 1 calc R U P A 1
H46B H -0.0609 0.5832 0.2728 0.103 Uiso 0.481(11) 1 calc R U P A 1
C47X C 0.0205(15) 0.7035(12) 0.2772(6) 0.108(6) Uani 0.481(11) 1 d D U P A 1
H47A H 0.0805 0.6743 0.2914 0.130 Uiso 0.481(11) 1 calc R U P A 1
H47B H 0.0427 0.7211 0.2513 0.130 Uiso 0.481(11) 1 calc R U P A 1
C48X C -0.0192(16) 0.7789(11) 0.2993(6) 0.110(6) Uani 0.481(11) 1 d D U P A 1
H48A H 0.0398 0.8062 0.3148 0.132 Uiso 0.481(11) 1 calc R U P A 1
H48B H -0.0513 0.8228 0.2814 0.132 Uiso 0.481(11) 1 calc R U P A 1
C45Y C -0.2045(11) 0.7104(11) 0.3124(5) 0.096(5) Uani 0.519(11) 1 d D U P A 2
H45C H -0.2547 0.7590 0.3077 0.115 Uiso 0.519(11) 1 calc R U P A 2
H45D H -0.2315 0.6739 0.3333 0.115 Uiso 0.519(11) 1 calc R U P A 2
C46Y C -0.1985(13) 0.6587(10) 0.2769(5) 0.095(5) Uani 0.519(11) 1 d D U P A 2
H46C H -0.2103 0.6945 0.2533 0.114 Uiso 0.519(11) 1 calc R U P A 2
H46D H -0.2496 0.6099 0.2762 0.114 Uiso 0.519(11) 1 calc R U P A 2
C47Y C -0.0827(16) 0.6271(14) 0.2819(8) 0.104(6) Uani 0.519(11) 1 d D U P A 2
H47C H -0.0766 0.5762 0.2993 0.125 Uiso 0.519(11) 1 calc R U P A 2
H47D H -0.0535 0.6123 0.2567 0.125 Uiso 0.519(11) 1 calc R U P A 2
C48Y C -0.0295(13) 0.7033(12) 0.2994(6) 0.106(5) Uani 0.519(11) 1 d D U P A 2
H48C H 0.0363 0.6853 0.3141 0.127 Uiso 0.519(11) 1 calc R U P A 2
H48D H -0.0097 0.7440 0.2789 0.127 Uiso 0.519(11) 1 calc R U P A 2
O2 O -0.2554(5) 0.7784(5) 0.4067(2) 0.112(2) Uani 1 1 d D U . . .
C49X C -0.3126(14) 0.8564(12) 0.4151(9) 0.122(7) Uani 0.466(18) 1 d D U P B 1
H49A H -0.2901 0.9047 0.3986 0.146 Uiso 0.466(18) 1 calc R U P B 1
H49B H -0.3001 0.8730 0.4426 0.146 Uiso 0.466(18) 1 calc R U P B 1
C50X C -0.4263(13) 0.8353(14) 0.4067(9) 0.109(6) Uani 0.466(18) 1 d D U P B 1
H50A H -0.4591 0.8764 0.3876 0.131 Uiso 0.466(18) 1 calc R U P B 1
H50B H -0.4664 0.8370 0.4305 0.131 Uiso 0.466(18) 1 calc R U P B 1
C51X C -0.4244(16) 0.7421(14) 0.3897(8) 0.100(6) Uani 0.466(18) 1 d D U P B 1
H51A H -0.4875 0.7083 0.3966 0.120 Uiso 0.466(18) 1 calc R U P B 1
H51B H -0.4197 0.7427 0.3613 0.120 Uiso 0.466(18) 1 calc R U P B 1
C52X C -0.3257(16) 0.7081(11) 0.4093(9) 0.125(6) Uani 0.466(18) 1 d D U P B 1
H52A H -0.3369 0.6930 0.4366 0.150 Uiso 0.466(18) 1 calc R U P B 1
H52B H -0.2992 0.6565 0.3958 0.150 Uiso 0.466(18) 1 calc R U P B 1
C49Y C -0.3532(14) 0.8150(14) 0.4200(6) 0.117(5) Uani 0.534(18) 1 d D U P B 2
H49C H -0.3498 0.8790 0.4199 0.141 Uiso 0.534(18) 1 calc R U P B 2
H49D H -0.3652 0.7955 0.4467 0.141 Uiso 0.534(18) 1 calc R U P B 2
C50Y C -0.4410(14) 0.7837(17) 0.3927(7) 0.119(6) Uani 0.534(18) 1 d D U P B 2
H50C H -0.4547 0.8246 0.3710 0.143 Uiso 0.534(18) 1 calc R U P B 2
H50D H -0.5076 0.7741 0.4061 0.143 Uiso 0.534(18) 1 calc R U P B 2
C51Y C -0.3937(14) 0.6980(13) 0.3788(6) 0.099(5) Uani 0.534(18) 1 d D U P B 2
H51C H -0.4414 0.6488 0.3839 0.119 Uiso 0.534(18) 1 calc R U P B 2
H51D H -0.3820 0.7002 0.3507 0.119 Uiso 0.534(18) 1 calc R U P B 2
C52Y C -0.2911(14) 0.6890(9) 0.4015(7) 0.110(5) Uani 0.534(18) 1 d D U P B 2
H52C H -0.3013 0.6609 0.4268 0.132 Uiso 0.534(18) 1 calc R U P B 2
H52D H -0.2395 0.6549 0.3872 0.132 Uiso 0.534(18) 1 calc R U P B 2
O3 O -0.0236(6) 0.6893(4) 0.4152(2) 0.116(2) Uani 1 1 d D U . . .
C53X C 0.0153(19) 0.6079(9) 0.4036(4) 0.108(5) Uani 0.634(15) 1 d D U P C 1
H53A H 0.0805 0.6156 0.3892 0.130 Uiso 0.634(15) 1 calc R U P C 1
H53B H -0.0385 0.5781 0.3866 0.130 Uiso 0.634(15) 1 calc R U P C 1
C54X C 0.0388(16) 0.5562(11) 0.4389(5) 0.113(5) Uani 0.634(15) 1 d D U P C 1
H54A H 0.1116 0.5676 0.4498 0.136 Uiso 0.634(15) 1 calc R U P C 1
H54B H 0.0306 0.4935 0.4337 0.136 Uiso 0.634(15) 1 calc R U P C 1
C55X C -0.0459(15) 0.5891(9) 0.4662(4) 0.104(5) Uani 0.634(15) 1 d D U P C 1
H55A H -0.1148 0.5594 0.4611 0.125 Uiso 0.634(15) 1 calc R U P C 1
H55B H -0.0225 0.5812 0.4937 0.125 Uiso 0.634(15) 1 calc R U P C 1
C56X C -0.0528(17) 0.6825(9) 0.4557(4) 0.112(5) Uani 0.634(15) 1 d D U P C 1
H56A H -0.1258 0.7043 0.4585 0.134 Uiso 0.634(15) 1 calc R U P C 1
H56B H -0.0033 0.7169 0.4726 0.134 Uiso 0.634(15) 1 calc R U P C 1
C53Y C -0.016(4) 0.6083(11) 0.3945(5) 0.104(7) Uani 0.366(15) 1 d D U P C 2
H53C H 0.0547 0.6017 0.3837 0.125 Uiso 0.366(15) 1 calc R U P C 2
H53D H -0.0712 0.6047 0.3731 0.125 Uiso 0.366(15) 1 calc R U P C 2
C54Y C -0.034(3) 0.5414(12) 0.4245(7) 0.107(7) Uani 0.366(15) 1 d D U P C 2
H54C H -0.0039 0.4846 0.4173 0.128 Uiso 0.366(15) 1 calc R U P C 2
H54D H -0.1101 0.5346 0.4292 0.128 Uiso 0.366(15) 1 calc R U P C 2
C55Y C 0.029(3) 0.5815(14) 0.4599(8) 0.110(7) Uani 0.366(15) 1 d D U P C 2
H55C H -0.0011 0.5621 0.4845 0.133 Uiso 0.366(15) 1 calc R U P C 2
H55D H 0.1047 0.5658 0.4602 0.133 Uiso 0.366(15) 1 calc R U P C 2
C56Y C 0.013(3) 0.6758(13) 0.4542(5) 0.108(7) Uani 0.366(15) 1 d D U P C 2
H56C H -0.0391 0.6982 0.4721 0.129 Uiso 0.366(15) 1 calc R U P C 2
H56D H 0.0814 0.7067 0.4595 0.129 Uiso 0.366(15) 1 calc R U P C 2
O4X O -0.131(2) 0.9454(11) 0.3540(8) 0.132(8) Uani 0.409(15) 1 d D U P D 1
C57X C -0.103(3) 1.0318(14) 0.3655(7) 0.141(8) Uani 0.409(15) 1 d D U P D 1
H57A H -0.0298 1.0345 0.3770 0.169 Uiso 0.409(15) 1 calc R U P D 1
H57B H -0.1529 1.0548 0.3842 0.169 Uiso 0.409(15) 1 calc R U P D 1
C58X C -0.113(3) 1.0795(15) 0.3283(9) 0.170(8) Uani 0.409(15) 1 d D U P D 1
H58A H -0.0516 1.0687 0.3121 0.204 Uiso 0.409(15) 1 calc R U P D 1
H58B H -0.1214 1.1426 0.3322 0.204 Uiso 0.409(15) 1 calc R U P D 1
C59X C -0.217(3) 1.0367(17) 0.3110(10) 0.167(8) Uani 0.409(15) 1 d D U P D 1
H59A H -0.2790 1.0480 0.3267 0.200 Uiso 0.409(15) 1 calc R U P D 1
H59B H -0.2331 1.0531 0.2837 0.200 Uiso 0.409(15) 1 calc R U P D 1
C60X C -0.176(3) 0.9459(15) 0.3153(9) 0.163(8) Uani 0.409(15) 1 d D U P D 1
H60A H -0.2346 0.9033 0.3120 0.196 Uiso 0.409(15) 1 calc R U P D 1
H60B H -0.1218 0.9334 0.2963 0.196 Uiso 0.409(15) 1 calc R U P D 1
O4Y O -0.1788(17) 0.9352(9) 0.3571(6) 0.137(7) Uani 0.591(15) 1 d D U P D 2
C57Y C -0.199(3) 1.0239(11) 0.3674(6) 0.159(7) Uani 0.591(15) 1 d D U P D 2
H57C H -0.1380 1.0483 0.3828 0.191 Uiso 0.591(15) 1 calc R U P D 2
H57D H -0.2631 1.0277 0.3829 0.191 Uiso 0.591(15) 1 calc R U P D 2
C58Y C -0.216(2) 1.0710(10) 0.3311(6) 0.155(7) Uani 0.591(15) 1 d D U P D 2
H58C H -0.1498 1.0993 0.3235 0.186 Uiso 0.591(15) 1 calc R U P D 2
H58D H -0.2723 1.1153 0.3330 0.186 Uiso 0.591(15) 1 calc R U P D 2
C59Y C -0.251(2) 0.9981(12) 0.3022(5) 0.159(7) Uani 0.591(15) 1 d D U P D 2
H59C H -0.3186 1.0127 0.2881 0.191 Uiso 0.591(15) 1 calc R U P D 2
H59D H -0.1957 0.9873 0.2834 0.191 Uiso 0.591(15) 1 calc R U P D 2
C60Y C -0.263(2) 0.9230(11) 0.3278(7) 0.160(7) Uani 0.591(15) 1 d D U P D 2
H60C H -0.3336 0.9233 0.3393 0.192 Uiso 0.591(15) 1 calc R U P D 2
H60D H -0.2543 0.8680 0.3137 0.192 Uiso 0.591(15) 1 calc R U P D 2
O5X O 0.0571(8) 0.8919(8) 0.3936(4) 0.102(4) Uani 0.464(8) 1 d D U P D 1
C61X C 0.0846(14) 0.9580(12) 0.3676(6) 0.105(5) Uani 0.464(8) 1 d D U P D 1
H61A H 0.0891 1.0146 0.3810 0.126 Uiso 0.464(8) 1 calc R U P D 1
H61B H 0.0308 0.9621 0.3458 0.126 Uiso 0.464(8) 1 calc R U P D 1
C62X C 0.1897(14) 0.9333(14) 0.3533(6) 0.111(6) Uani 0.464(8) 1 d D U P D 1
H62A H 0.2423 0.9801 0.3582 0.133 Uiso 0.464(8) 1 calc R U P D 1
H62B H 0.1842 0.9208 0.3252 0.133 Uiso 0.464(8) 1 calc R U P D 1
C63X C 0.2221(15) 0.8504(14) 0.3768(7) 0.108(6) Uani 0.464(8) 1 d D U P D 1
H63A H 0.2107 0.7977 0.3609 0.130 Uiso 0.464(8) 1 calc R U P D 1
H63B H 0.2975 0.8531 0.3862 0.130 Uiso 0.464(8) 1 calc R U P D 1
C64X C 0.1510(13) 0.8514(14) 0.4095(6) 0.110(6) Uani 0.464(8) 1 d D U P D 1
H64A H 0.1360 0.7919 0.4184 0.132 Uiso 0.464(8) 1 calc R U P D 1
H64B H 0.1825 0.8851 0.4315 0.132 Uiso 0.464(8) 1 calc R U P D 1
O5Y O 0.0905(8) 0.8522(8) 0.3590(4) 0.103(4) Uani 0.536(8) 1 d D U P D 2
C61Y C 0.1123(14) 0.8964(13) 0.3226(5) 0.113(6) Uani 0.536(8) 1 d D U P D 2
H61C H 0.1275 0.9583 0.3277 0.136 Uiso 0.536(8) 1 calc R U P D 2
H61D H 0.0494 0.8925 0.3043 0.136 Uiso 0.536(8) 1 calc R U P D 2
C62Y C 0.2056(12) 0.8546(12) 0.3053(4) 0.103(5) Uani 0.536(8) 1 d D U P D 2
H62C H 0.2425 0.8944 0.2880 0.124 Uiso 0.536(8) 1 calc R U P D 2
H62D H 0.1857 0.8008 0.2911 0.124 Uiso 0.536(8) 1 calc R U P D 2
C63Y C 0.2723(11) 0.8360(12) 0.3432(5) 0.105(5) Uani 0.536(8) 1 d D U P D 2
H63C H 0.3234 0.7882 0.3397 0.126 Uiso 0.536(8) 1 calc R U P D 2
H63D H 0.3115 0.8882 0.3524 0.126 Uiso 0.536(8) 1 calc R U P D 2
C64Y C 0.1891(12) 0.8109(15) 0.3702(6) 0.115(6) Uani 0.536(8) 1 d D U P D 2
H64C H 0.1797 0.7473 0.3699 0.138 Uiso 0.536(8) 1 calc R U P D 2
H64D H 0.2116 0.8284 0.3969 0.138 Uiso 0.536(8) 1 calc R U P D 2
O6 O -0.0159(9) 0.8943(7) 0.4398(3) 0.204(4) Uani 1 1 d D U . . .
C65X C 0.069(2) 0.959(2) 0.4400(10) 0.187(8) Uani 0.5 1 d D U P E -2
H65A H 0.0765 0.9819 0.4135 0.225 Uiso 0.5 1 calc R U P E -2
H65B H 0.1377 0.9319 0.4487 0.225 Uiso 0.5 1 calc R U P E -2
C66X C 0.043(2) 1.0305(14) 0.4667(8) 0.170(8) Uani 0.5 1 d D U P E -2
H66A H -0.0035 1.0742 0.4535 0.204 Uiso 0.5 1 calc R U P E -2
H66B H 0.1080 1.0592 0.4777 0.204 Uiso 0.5 1 calc R U P E -2
C67X C -0.016(3) 0.9810(19) 0.4984(7) 0.150(7) Uani 0.5 1 d D U P E -2
H67A H 0.0342 0.9554 0.5181 0.180 Uiso 0.5 1 calc R U P E -2
H67B H -0.0667 1.0191 0.5113 0.180 Uiso 0.5 1 calc R U P E -2
C68X C -0.073(3) 0.913(2) 0.4746(8) 0.206(9) Uani 0.5 1 d D U P E -2
H68A H -0.0779 0.8594 0.4901 0.247 Uiso 0.5 1 calc R U P E -2
H68B H -0.1454 0.9327 0.4672 0.247 Uiso 0.5 1 calc R U P E -2
C65Y C 0.086(2) 0.937(3) 0.4493(8) 0.219(9) Uani 0.5 1 d D U P E -1
H65C H 0.1038 0.9796 0.4294 0.262 Uiso 0.5 1 calc R U P E -1
H65D H 0.1446 0.8940 0.4524 0.262 Uiso 0.5 1 calc R U P E -1
C66Y C 0.065(3) 0.980(2) 0.4870(9) 0.231(9) Uani 0.5 1 d D U P E -1
H66C H 0.0118 1.0269 0.4839 0.277 Uiso 0.5 1 calc R U P E -1
H66D H 0.1304 1.0019 0.5005 0.277 Uiso 0.5 1 calc R U P E -1
C67Y C 0.019(3) 0.898(3) 0.5076(6) 0.252(10) Uani 0.5 1 d D U P E -1
H67C H 0.0757 0.8561 0.5155 0.302 Uiso 0.5 1 calc R U P E -1
H67D H -0.0210 0.9139 0.5305 0.302 Uiso 0.5 1 calc R U P E -1
C68Y C -0.053(3) 0.862(3) 0.4760(7) 0.244(11) Uani 0.5 1 d D U P E -1
H68C H -0.0506 0.7981 0.4764 0.293 Uiso 0.5 1 calc R U P E -1
H68D H -0.1267 0.8811 0.4794 0.293 Uiso 0.5 1 calc R U P E -1
O7X O 0.5272(16) 0.8402(15) 0.2897(7) 0.137(6) Uani 0.381(10) 1 d D U P F 1
C69X C 0.534(2) 0.812(3) 0.2506(8) 0.143(7) Uani 0.381(10) 1 d D U P F 1
H69A H 0.5950 0.7720 0.2486 0.172 Uiso 0.381(10) 1 calc R U P F 1
H69B H 0.5451 0.8623 0.2335 0.172 Uiso 0.381(10) 1 calc R U P F 1
C70X C 0.433(3) 0.767(3) 0.2388(11) 0.136(8) Uani 0.381(10) 1 d D U P F 1
H70A H 0.4391 0.7035 0.2424 0.163 Uiso 0.381(10) 1 calc R U P F 1
H70B H 0.4108 0.7795 0.2115 0.163 Uiso 0.381(10) 1 calc R U P F 1
C71X C 0.3537(17) 0.807(2) 0.2671(8) 0.130(8) Uani 0.381(10) 1 d D U P F 1
H71A H 0.3244 0.8626 0.2572 0.157 Uiso 0.381(10) 1 calc R U P F 1
H71B H 0.2946 0.7668 0.2719 0.157 Uiso 0.381(10) 1 calc R U P F 1
C72X C 0.424(2) 0.820(2) 0.3023(7) 0.137(8) Uani 0.381(10) 1 d D U P F 1
H72A H 0.3967 0.8673 0.3182 0.164 Uiso 0.381(10) 1 calc R U P F 1
H72B H 0.4264 0.7661 0.3181 0.164 Uiso 0.381(10) 1 calc R U P F 1
O7Y O 0.5919(10) 0.7684(9) 0.2748(4) 0.125(4) Uani 0.619(10) 1 d D U P F 2
C69Y C 0.5806(14) 0.6969(11) 0.2493(6) 0.137(6) Uani 0.619(10) 1 d D U P F 2
H69C H 0.5663 0.6434 0.2639 0.165 Uiso 0.619(10) 1 calc R U P F 2
H69D H 0.6463 0.6885 0.2352 0.165 Uiso 0.619(10) 1 calc R U P F 2
C70Y C 0.4905(15) 0.7168(13) 0.2220(5) 0.137(6) Uani 0.619(10) 1 d D U P F 2
H70C H 0.4486 0.6641 0.2155 0.164 Uiso 0.619(10) 1 calc R U P F 2
H70D H 0.5155 0.7424 0.1978 0.164 Uiso 0.619(10) 1 calc R U P F 2
C71Y C 0.4235(14) 0.7831(18) 0.2442(8) 0.127(6) Uani 0.619(10) 1 d D U P F 2
H71C H 0.3813 0.8213 0.2263 0.152 Uiso 0.619(10) 1 calc R U P F 2
H71D H 0.3757 0.7540 0.2620 0.152 Uiso 0.619(10) 1 calc R U P F 2
C72Y C 0.5107(16) 0.8317(12) 0.2658(6) 0.122(5) Uani 0.619(10) 1 d D U P F 2
H72C H 0.5384 0.8785 0.2495 0.146 Uiso 0.619(10) 1 calc R U P F 2
H72D H 0.4847 0.8574 0.2897 0.146 Uiso 0.619(10) 1 calc R U P F 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
Mg N1 2.103(7) . ?
Mg N2 2.115(6) 3_666 ?
Mg N3 2.028(6) . ?
Mg N4 2.042(6) . ?
N1 C1 1.347(9) . ?
N1 C8 1.394(9) . ?
N2 Mg 2.115(6) 3_666 ?
N2 C2 1.350(9) . ?
N2 C3 1.360(9) . ?
C1 H1 0.950 . ?
C1 C2 1.364(10) . ?
C2 H2 0.950 . ?
C3 C4 1.409(10) . ?
C3 C8 1.432(10) . ?
C4 H4 0.950 . ?
C4 C5 1.369(11) . ?
C5 H5 0.950 . ?
C5 C6 1.374(12) . ?
C6 H6 0.950 . ?
C6 C7 1.372(11) . ?
C7 H7 0.950 . ?
C7 C8 1.387(10) . ?
N3 C9 1.391(9) . ?
N3 Si 1.698(6) . ?
C9 C10 1.410(10) . ?
C9 C14 1.410(10) . ?
C10 C11 1.372(11) . ?
C10 C15 1.515(10) . ?
C11 H11 0.950 . ?
C11 C12 1.361(12) . ?
C12 H12 0.950 . ?
C12 C13 1.367(12) . ?
C13 H13 0.950 . ?
C13 C14 1.407(12) . ?
C14 C18 1.493(11) . ?
C15 H15 1.000 . ?
C15 C16 1.530(11) . ?
C15 C17 1.529(10) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18 1.000 . ?
C18 C19 1.513(13) . ?
C18 C20 1.537(13) . ?
C19 H19A 0.980 . ?
C19 H19B 0.980 . ?
C19 H19C 0.980 . ?
C20 H20A 0.980 . ?
C20 H20B 0.980 . ?
C20 H20C 0.980 . ?
N4 C21 1.402(9) . ?
N4 Si 1.688(6) . ?
C21 C22 1.405(11) . ?
C21 C26 1.422(11) . ?
C22 C23 1.376(11) . ?
C22 C27 1.510(11) . ?
C23 H23 0.950 . ?
C23 C24 1.384(13) . ?
C24 H24 0.950 . ?
C24 C25 1.373(14) . ?
C25 H25 0.950 . ?
C25 C26 1.381(12) . ?
C26 C30 1.484(12) . ?
C27 H27 1.000 . ?
C27 C28 1.547(12) . ?
C27 C29 1.515(12) . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?
C29 H29A 0.980 . ?
C29 H29B 0.980 . ?
C29 H29C 0.980 . ?
C30 H30 1.000 . ?
C30 C31 1.528(12) . ?
C30 C32 1.524(13) . ?
C31 H31A 0.980 . ?
C31 H31B 0.980 . ?
C31 H31C 0.980 . ?
C32 H32A 0.980 . ?
C32 H32B 0.980 . ?
C32 H32C 0.980 . ?
Si C33 1.878(8) . ?
Si C39 1.887(8) . ?
C33 C34 1.374(11) . ?
C33 C38 1.410(11) . ?
C34 H34 0.950 . ?
C34 C35 1.401(13) . ?
C35 H35 0.950 . ?
C35 C36 1.361(14) . ?
C36 H36 0.950 . ?
C36 C37 1.397(13) . ?
C37 H37 0.950 . ?
C37 C38 1.394(12) . ?
C38 H38 0.950 . ?
C39 C40 1.379(11) . ?
C39 C44 1.385(11) . ?
C40 H40 0.950 . ?
C40 C41 1.390(11) . ?
C41 H41 0.950 . ?
C41 C42 1.373(12) . ?
C42 H42 0.950 . ?
C42 C43 1.331(13) . ?
C43 H43 0.950 . ?
C43 C44 1.411(12) . ?
C44 H44 0.950 . ?
Na O1 2.306(7) . ?
Na O2 2.364(7) . ?
Na O3 2.341(6) . ?
Na O4X 2.324(12) . ?
Na O4Y 2.356(11) . ?
Na O5X 2.195(10) . ?
Na O5Y 2.508(10) . ?
Na O6 2.440(10) . ?
O1 C45X 1.391(12) . ?
O1 C48X 1.465(12) . ?
O1 C45Y 1.472(12) . ?
O1 C48Y 1.419(12) . ?
C45X H45A 0.990 . ?
C45X H45B 0.990 . ?
C45X C46X 1.472(14) . ?
C46X H46A 0.990 . ?
C46X H46B 0.990 . ?
C46X C47X 1.557(16) . ?
C47X H47A 0.990 . ?
C47X H47B 0.990 . ?
C47X C48X 1.494(14) . ?
C48X H48A 0.990 . ?
C48X H48B 0.990 . ?
C45Y H45C 0.990 . ?
C45Y H45D 0.990 . ?
C45Y C46Y 1.472(14) . ?
C46Y H46C 0.990 . ?
C46Y H46D 0.990 . ?
C46Y C47Y 1.540(17) . ?
C47Y H47C 0.990 . ?
C47Y H47D 0.990 . ?
C47Y C48Y 1.471(14) . ?
C48Y H48C 0.990 . ?
C48Y H48D 0.990 . ?
O2 C49X 1.441(13) . ?
O2 C52X 1.408(14) . ?
O2 C49Y 1.452(13) . ?
O2 C52Y 1.461(13) . ?
C49X H49A 0.990 . ?
C49X H49B 0.990 . ?
C49X C50X 1.484(14) . ?
C50X H50A 0.990 . ?
C50X H50B 0.990 . ?
C50X C51X 1.555(16) . ?
C51X H51A 0.990 . ?
C51X H51B 0.990 . ?
C51X C52X 1.483(15) . ?
C52X H52A 0.990 . ?
C52X H52B 0.990 . ?
C49Y H49C 0.990 . ?
C49Y H49D 0.990 . ?
C49Y C50Y 1.500(14) . ?
C50Y H50C 0.990 . ?
C50Y H50D 0.990 . ?
C50Y C51Y 1.539(16) . ?
C51Y H51C 0.990 . ?
C51Y H51D 0.990 . ?
C51Y C52Y 1.486(14) . ?
C52Y H52C 0.990 . ?
C52Y H52D 0.990 . ?
O3 C53X 1.415(12) . ?
O3 C56X 1.469(12) . ?
O3 C53Y 1.448(14) . ?
O3 C56Y 1.422(13) . ?
C53X H53A 0.990 . ?
C53X H53B 0.990 . ?
C53X C54X 1.477(13) . ?
C54X H54A 0.990 . ?
C54X H54B 0.990 . ?
C54X C55X 1.546(15) . ?
C55X H55A 0.990 . ?
C55X H55B 0.990 . ?
C55X C56X 1.490(13) . ?
C56X H56A 0.990 . ?
C56X H56B 0.990 . ?
C53Y H53C 0.990 . ?
C53Y H53D 0.990 . ?
C53Y C54Y 1.490(15) . ?
C54Y H54C 0.990 . ?
C54Y H54D 0.990 . ?
C54Y C55Y 1.553(17) . ?
C55Y H55C 0.990 . ?
C55Y H55D 0.990 . ?
C55Y C56Y 1.483(15) . ?
C56Y H56C 0.990 . ?
C56Y H56D 0.990 . ?
O4X C57X 1.432(14) . ?
O4X C60X 1.429(14) . ?
C57X H57A 0.990 . ?
C57X H57B 0.990 . ?
C57X C58X 1.485(15) . ?
C58X H58A 0.990 . ?
C58X H58B 0.990 . ?
C58X C59X 1.560(18) . ?
C59X H59A 0.990 . ?
C59X H59B 0.990 . ?
C59X C60X 1.497(15) . ?
C60X H60A 0.990 . ?
C60X H60B 0.990 . ?
O4Y C57Y 1.444(13) . ?
O4Y C60Y 1.444(13) . ?
C57Y H57C 0.990 . ?
C57Y H57D 0.990 . ?
C57Y C58Y 1.457(14) . ?
C58Y H58C 0.990 . ?
C58Y H58D 0.990 . ?
C58Y C59Y 1.554(16) . ?
C59Y H59C 0.990 . ?
C59Y H59D 0.990 . ?
C59Y C60Y 1.472(14) . ?
C60Y H60C 0.990 . ?
C60Y H60D 0.990 . ?
O5X C61X 1.415(13) . ?
O5X C64X 1.425(13) . ?
C61X H61A 0.990 . ?
C61X H61B 0.990 . ?
C61X C62X 1.487(14) . ?
C62X H62A 0.990 . ?
C62X H62B 0.990 . ?
C62X C63X 1.560(16) . ?
C63X H63A 0.990 . ?
C63X H63B 0.990 . ?
C63X C64X 1.478(15) . ?
C64X H64A 0.990 . ?
C64X H64B 0.990 . ?
O5Y C61Y 1.471(12) . ?
O5Y C64Y 1.433(13) . ?
C61Y H61C 0.990 . ?
C61Y H61D 0.990 . ?
C61Y C62Y 1.493(13) . ?
C62Y H62C 0.990 . ?
C62Y H62D 0.990 . ?
C62Y C63Y 1.549(15) . ?
C63Y H63C 0.990 . ?
C63Y H63D 0.990 . ?
C63Y C64Y 1.492(14) . ?
C64Y H64C 0.990 . ?
C64Y H64D 0.990 . ?
O6 C65X 1.467(14) . ?
O6 C68X 1.459(14) . ?
O6 C65Y 1.468(15) . ?
O6 C68Y 1.445(14) . ?
C65X H65A 0.990 . ?
C65X H65B 0.990 . ?
C65X C66X 1.490(15) . ?
C66X H66A 0.990 . ?
C66X H66B 0.990 . ?
C66X C67X 1.557(17) . ?
C67X H67A 0.990 . ?
C67X H67B 0.990 . ?
C67X C68X 1.494(15) . ?
C68X H68A 0.990 . ?
C68X H68B 0.990 . ?
C65Y H65C 0.990 . ?
C65Y H65D 0.990 . ?
C65Y C66Y 1.502(15) . ?
C66Y H66C 0.990 . ?
C66Y H66D 0.990 . ?
C66Y C67Y 1.580(18) . ?
C67Y H67C 0.990 . ?
C67Y H67D 0.990 . ?
C67Y C68Y 1.485(15) . ?
C68Y H68C 0.990 . ?
C68Y H68D 0.990 . ?
O7X C69X 1.428(14) . ?
O7X C72X 1.430(14) . ?
C69X H69A 0.990 . ?
C69X H69B 0.990 . ?
C69X C70X 1.495(15) . ?
C70X H70A 0.990 . ?
C70X H70B 0.990 . ?
C70X C71X 1.560(17) . ?
C71X H71A 0.990 . ?
C71X H71B 0.990 . ?
C71X C72X 1.481(15) . ?
C72X H72A 0.990 . ?
C72X H72B 0.990 . ?
O7Y C69Y 1.417(12) . ?
O7Y C72Y 1.438(13) . ?
C69Y H69C 0.990 . ?
C69Y H69D 0.990 . ?
C69Y C70Y 1.474(14) . ?
C70Y H70C 0.990 . ?
C70Y H70D 0.990 . ?
C70Y C71Y 1.555(16) . ?
C71Y H71C 0.990 . ?
C71Y H71D 0.990 . ?
C71Y C72Y 1.499(14) . ?
C72Y H72C 0.990 . ?
C72Y H72D 0.990 . ?

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 Mg N2 84.1(2) . 3_666 ?
N1 Mg N3 126.1(3) . . ?
N1 Mg N4 139.5(3) . . ?
N2 Mg N3 120.0(3) 3_666 . ?
N2 Mg N4 112.9(2) 3_666 . ?
N3 Mg N4 78.4(2) . . ?
Mg N1 C1 120.3(5) . . ?
Mg N1 C8 111.8(5) . . ?
C1 N1 C8 113.8(6) . . ?
Mg N2 C2 120.1(5) 3_666 . ?
Mg N2 C3 115.5(5) 3_666 . ?
C2 N2 C3 113.9(6) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(7) . . ?
H1 C1 C2 118.3 . . ?
N2 C2 C1 124.4(7) . . ?
N2 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
N2 C3 C4 119.9(7) . . ?
N2 C3 C8 122.1(7) . . ?
C4 C3 C8 117.9(7) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(8) . . ?
H4 C4 C5 119.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(8) . . ?
H5 C5 C6 119.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(8) . . ?
H6 C6 C7 120.0 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(8) . . ?
H7 C7 C8 119.3 . . ?
N1 C8 C3 120.8(7) . . ?
N1 C8 C7 120.1(7) . . ?
C3 C8 C7 119.0(7) . . ?
Mg N3 C9 134.8(5) . . ?
Mg N3 Si 90.1(3) . . ?
C9 N3 Si 134.4(5) . . ?
N3 C9 C10 122.1(6) . . ?
N3 C9 C14 120.6(7) . . ?
C10 C9 C14 117.2(7) . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 C15 120.1(7) . . ?
C11 C10 C15 119.1(7) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.5(9) . . ?
H11 C11 C12 118.8 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(9) . . ?
H12 C12 C13 120.9 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.9(8) . . ?
H13 C13 C14 119.0 . . ?
C9 C14 C13 119.4(8) . . ?
C9 C14 C18 121.2(8) . . ?
C13 C14 C18 119.4(8) . . ?
C10 C15 H15 107.5 . . ?
C10 C15 C16 111.4(6) . . ?
C10 C15 C17 113.0(6) . . ?
H15 C15 C16 107.5 . . ?
H15 C15 C17 107.5 . . ?
C16 C15 C17 109.9(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.4 . . ?
C14 C18 C19 111.6(8) . . ?
C14 C18 C20 113.2(8) . . ?
H18 C18 C19 107.4 . . ?
H18 C18 C20 107.4 . . ?
C19 C18 C20 109.6(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Mg N4 C21 135.1(5) . . ?
Mg N4 Si 89.9(3) . . ?
C21 N4 Si 133.1(5) . . ?
N4 C21 C22 120.4(7) . . ?
N4 C21 C26 121.6(7) . . ?
C22 C21 C26 117.9(7) . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 C27 121.4(7) . . ?
C23 C22 C27 118.3(8) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(9) . . ?
H23 C23 C24 119.0 . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 118.0(9) . . ?
H24 C24 C25 121.0 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(9) . . ?
H25 C25 C26 118.8 . . ?
C21 C26 C25 119.3(9) . . ?
C21 C26 C30 121.1(8) . . ?
C25 C26 C30 119.6(8) . . ?
C22 C27 H27 106.7 . . ?
C22 C27 C28 113.5(8) . . ?
C22 C27 C29 113.1(7) . . ?
H27 C27 C28 106.7 . . ?
H27 C27 C29 106.7 . . ?
C28 C27 C29 109.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 107.4 . . ?
C26 C30 C31 115.1(9) . . ?
C26 C30 C32 110.2(7) . . ?
H30 C30 C31 107.4 . . ?
H30 C30 C32 107.4 . . ?
C31 C30 C32 109.1(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 Si N4 98.9(3) . . ?
N3 Si C33 109.3(3) . . ?
N3 Si C39 115.7(3) . . ?
N4 Si C33 112.7(3) . . ?
N4 Si C39 116.7(3) . . ?
C33 Si C39 103.8(3) . . ?
Si C33 C34 125.2(6) . . ?
Si C33 C38 118.8(6) . . ?
C34 C33 C38 116.0(7) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(9) . . ?
H34 C34 C35 119.0 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(10) . . ?
H35 C35 C36 119.2 . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.2(9) . . ?
H36 C36 C37 120.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(9) . . ?
H37 C37 C38 120.0 . . ?
C33 C38 C37 122.2(8) . . ?
C33 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
Si C39 C40 120.4(6) . . ?
Si C39 C44 123.1(7) . . ?
C40 C39 C44 116.4(8) . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.1(9) . . ?
H40 C40 C41 118.5 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(9) . . ?
H41 C41 C42 120.8 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(9) . . ?
H42 C42 C43 119.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(9) . . ?
H43 C43 C44 119.7 . . ?
C39 C44 C43 120.6(9) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
O1 Na O2 99.9(3) . . ?
O1 Na O3 92.0(3) . . ?
O1 Na O4X 90.7(8) . . ?
O1 Na O4Y 90.9(5) . . ?
O1 Na O5X 114.2(5) . . ?
O1 Na O5Y 80.0(4) . . ?
O1 Na O6 161.3(4) . . ?
O2 Na O3 86.7(3) . . ?
O2 Na O4X 99.1(8) . . ?
O2 Na O4Y 83.7(6) . . ?
O2 Na O5X 145.5(5) . . ?
O2 Na O5Y 179.9(5) . . ?
O2 Na O6 98.6(4) . . ?
O3 Na O4X 173.2(8) . . ?
O3 Na O4Y 170.2(6) . . ?
O3 Na O5X 96.5(4) . . ?
O3 Na O5Y 93.4(3) . . ?
O3 Na O6 86.6(4) . . ?
O4X Na O5X 76.6(8) . . ?
O4X Na O6 88.8(7) . . ?
O4Y Na O5Y 96.3(6) . . ?
O4Y Na O6 93.6(6) . . ?
O5X Na O6 47.6(5) . . ?
O5Y Na O6 81.4(5) . . ?
Na O1 C45X 136.9(8) . . ?
Na O1 C48X 110.3(8) . . ?
Na O1 C45Y 116.0(7) . . ?
Na O1 C48Y 137.7(9) . . ?
C45X O1 C48X 108.4(10) . . ?
C45Y O1 C48Y 103.8(9) . . ?
O1 C45X H45A 109.7 . . ?
O1 C45X H45B 109.7 . . ?
O1 C45X C46X 109.8(11) . . ?
H45A C45X H45B 108.2 . . ?
H45A C45X C46X 109.7 . . ?
H45B C45X C46X 109.7 . . ?
C45X C46X H46A 111.2 . . ?
C45X C46X H46B 111.2 . . ?
C45X C46X C47X 103.0(12) . . ?
H46A C46X H46B 109.1 . . ?
H46A C46X C47X 111.2 . . ?
H46B C46X C47X 111.2 . . ?
C46X C47X H47A 111.6 . . ?
C46X C47X H47B 111.6 . . ?
C46X C47X C48X 101.0(11) . . ?
H47A C47X H47B 109.4 . . ?
H47A C47X C48X 111.6 . . ?
H47B C47X C48X 111.6 . . ?
O1 C48X C47X 106.5(11) . . ?
O1 C48X H48A 110.4 . . ?
O1 C48X H48B 110.4 . . ?
C47X C48X H48A 110.4 . . ?
C47X C48X H48B 110.4 . . ?
H48A C48X H48B 108.6 . . ?
O1 C45Y H45C 109.5 . . ?
O1 C45Y H45D 109.5 . . ?
O1 C45Y C46Y 110.6(11) . . ?
H45C C45Y H45D 108.1 . . ?
H45C C45Y C46Y 109.5 . . ?
H45D C45Y C46Y 109.5 . . ?
C45Y C46Y H46C 111.9 . . ?
C45Y C46Y H46D 111.9 . . ?
C45Y C46Y C47Y 99.5(11) . . ?
H46C C46Y H46D 109.6 . . ?
H46C C46Y C47Y 111.9 . . ?
H46D C46Y C47Y 111.9 . . ?
C46Y C47Y H47C 111.4 . . ?
C46Y C47Y H47D 111.4 . . ?
C46Y C47Y C48Y 101.7(12) . . ?
H47C C47Y H47D 109.3 . . ?
H47C C47Y C48Y 111.4 . . ?
H47D C47Y C48Y 111.4 . . ?
O1 C48Y C47Y 109.3(12) . . ?
O1 C48Y H48C 109.8 . . ?
O1 C48Y H48D 109.8 . . ?
C47Y C48Y H48C 109.8 . . ?
C47Y C48Y H48D 109.8 . . ?
H48C C48Y H48D 108.3 . . ?
Na O2 C49X 109.8(11) . . ?
Na O2 C52X 141.1(11) . . ?
Na O2 C49Y 143.6(10) . . ?
Na O2 C52Y 117.0(9) . . ?
C49X O2 C52X 108.1(12) . . ?
C49Y O2 C52Y 98.4(11) . . ?
O2 C49X H49A 110.7 . . ?
O2 C49X H49B 110.7 . . ?
O2 C49X C50X 105.3(11) . . ?
H49A C49X H49B 108.8 . . ?
H49A C49X C50X 110.7 . . ?
H49B C49X C50X 110.7 . . ?
C49X C50X H50A 110.9 . . ?
C49X C50X H50B 110.9 . . ?
C49X C50X C51X 104.1(11) . . ?
H50A C50X H50B 108.9 . . ?
H50A C50X C51X 110.9 . . ?
H50B C50X C51X 110.9 . . ?
C50X C51X H51A 111.6 . . ?
C50X C51X H51B 111.6 . . ?
C50X C51X C52X 100.6(13) . . ?
H51A C51X H51B 109.4 . . ?
H51A C51X C52X 111.6 . . ?
H51B C51X C52X 111.6 . . ?
O2 C52X C51X 102.2(13) . . ?
O2 C52X H52A 111.3 . . ?
O2 C52X H52B 111.3 . . ?
C51X C52X H52A 111.3 . . ?
C51X C52X H52B 111.3 . . ?
H52A C52X H52B 109.2 . . ?
O2 C49Y H49C 110.4 . . ?
O2 C49Y H49D 110.4 . . ?
O2 C49Y C50Y 106.5(12) . . ?
H49C C49Y H49D 108.6 . . ?
H49C C49Y C50Y 110.4 . . ?
H49D C49Y C50Y 110.4 . . ?
C49Y C50Y H50C 111.6 . . ?
C49Y C50Y H50D 111.6 . . ?
C49Y C50Y C51Y 100.9(11) . . ?
H50C C50Y H50D 109.4 . . ?
H50C C50Y C51Y 111.6 . . ?
H50D C50Y C51Y 111.6 . . ?
C50Y C51Y H51C 110.8 . . ?
C50Y C51Y H51D 110.8 . . ?
C50Y C51Y C52Y 104.8(11) . . ?
H51C C51Y H51D 108.9 . . ?
H51C C51Y C52Y 110.8 . . ?
H51D C51Y C52Y 110.8 . . ?
O2 C52Y C51Y 103.4(11) . . ?
O2 C52Y H52C 111.1 . . ?
O2 C52Y H52D 111.1 . . ?
C51Y C52Y H52C 111.1 . . ?
C51Y C52Y H52D 111.1 . . ?
H52C C52Y H52D 109.0 . . ?
Na O3 C53X 135.8(7) . . ?
Na O3 C56X 114.1(7) . . ?
Na O3 C53Y 120.7(10) . . ?
Na O3 C56Y 130.8(10) . . ?
C53X O3 C56X 108.2(9) . . ?
C53Y O3 C56Y 108.5(12) . . ?
O3 C53X H53A 110.2 . . ?
O3 C53X H53B 110.2 . . ?
O3 C53X C54X 107.7(11) . . ?
H53A C53X H53B 108.5 . . ?
H53A C53X C54X 110.2 . . ?
H53B C53X C54X 110.2 . . ?
C53X C54X H54A 111.3 . . ?
C53X C54X H54B 111.3 . . ?
C53X C54X C55X 102.2(11) . . ?
H54A C54X H54B 109.2 . . ?
H54A C54X C55X 111.3 . . ?
H54B C54X C55X 111.3 . . ?
C54X C55X H55A 111.5 . . ?
C54X C55X H55B 111.5 . . ?
C54X C55X C56X 101.6(11) . . ?
H55A C55X H55B 109.3 . . ?
H55A C55X C56X 111.5 . . ?
H55B C55X C56X 111.5 . . ?
O3 C56X C55X 106.8(10) . . ?
O3 C56X H56A 110.4 . . ?
O3 C56X H56B 110.4 . . ?
C55X C56X H56A 110.4 . . ?
C55X C56X H56B 110.4 . . ?
H56A C56X H56B 108.6 . . ?
O3 C53Y H53C 111.0 . . ?
O3 C53Y H53D 111.0 . . ?
O3 C53Y C54Y 103.9(13) . . ?
H53C C53Y H53D 109.0 . . ?
H53C C53Y C54Y 111.0 . . ?
H53D C53Y C54Y 111.0 . . ?
C53Y C54Y H54C 111.6 . . ?
C53Y C54Y H54D 111.6 . . ?
C53Y C54Y C55Y 100.8(15) . . ?
H54C C54Y H54D 109.4 . . ?
H54C C54Y C55Y 111.6 . . ?
H54D C54Y C55Y 111.6 . . ?
C54Y C55Y H55C 111.1 . . ?
C54Y C55Y H55D 111.1 . . ?
C54Y C55Y C56Y 103.3(13) . . ?
H55C C55Y H55D 109.1 . . ?
H55C C55Y C56Y 111.1 . . ?
H55D C55Y C56Y 111.1 . . ?
O3 C56Y C55Y 107.8(12) . . ?
O3 C56Y H56C 110.1 . . ?
O3 C56Y H56D 110.1 . . ?
C55Y C56Y H56C 110.1 . . ?
C55Y C56Y H56D 110.1 . . ?
H56C C56Y H56D 108.5 . . ?
Na O4X C57X 129.8(15) . . ?
Na O4X C60X 119.5(16) . . ?
C57X O4X C60X 109.6(13) . . ?
O4X C57X H57A 111.3 . . ?
O4X C57X H57B 111.3 . . ?
O4X C57X C58X 102.3(13) . . ?
H57A C57X H57B 109.2 . . ?
H57A C57X C58X 111.3 . . ?
H57B C57X C58X 111.3 . . ?
C57X C58X H58A 112.0 . . ?
C57X C58X H58B 112.0 . . ?
C57X C58X C59X 98.8(15) . . ?
H58A C58X H58B 109.7 . . ?
H58A C58X C59X 112.0 . . ?
H58B C58X C59X 112.0 . . ?
C58X C59X H59A 112.8 . . ?
C58X C59X H59B 112.8 . . ?
C58X C59X C60X 94.7(15) . . ?
H59A C59X H59B 110.2 . . ?
H59A C59X C60X 112.8 . . ?
H59B C59X C60X 112.8 . . ?
O4X C60X C59X 102.5(14) . . ?
O4X C60X H60A 111.3 . . ?
O4X C60X H60B 111.3 . . ?
C59X C60X H60A 111.3 . . ?
C59X C60X H60B 111.3 . . ?
H60A C60X H60B 109.2 . . ?
Na O4Y C57Y 138.3(13) . . ?
Na O4Y C60Y 119.9(12) . . ?
C57Y O4Y C60Y 99.4(13) . . ?
O4Y C57Y H57C 110.5 . . ?
O4Y C57Y H57D 110.5 . . ?
O4Y C57Y C58Y 106.3(12) . . ?
H57C C57Y H57D 108.7 . . ?
H57C C57Y C58Y 110.5 . . ?
H57D C57Y C58Y 110.5 . . ?
C57Y C58Y H58C 111.3 . . ?
C57Y C58Y H58D 111.3 . . ?
C57Y C58Y C59Y 102.6(11) . . ?
H58C C58Y H58D 109.2 . . ?
H58C C58Y C59Y 111.3 . . ?
H58D C58Y C59Y 111.3 . . ?
C58Y C59Y H59C 111.2 . . ?
C58Y C59Y H59D 111.2 . . ?
C58Y C59Y C60Y 102.6(12) . . ?
H59C C59Y H59D 109.2 . . ?
H59C C59Y C60Y 111.2 . . ?
H59D C59Y C60Y 111.2 . . ?
O4Y C60Y C59Y 102.9(13) . . ?
O4Y C60Y H60C 111.2 . . ?
O4Y C60Y H60D 111.2 . . ?
C59Y C60Y H60C 111.2 . . ?
C59Y C60Y H60D 111.2 . . ?
H60C C60Y H60D 109.1 . . ?
Na O5X C61X 121.4(11) . . ?
Na O5X C64X 119.2(12) . . ?
C61X O5X C64X 109.8(11) . . ?
O5X C61X H61A 110.5 . . ?
O5X C61X H61B 110.5 . . ?
O5X C61X C62X 106.0(11) . . ?
H61A C61X H61B 108.7 . . ?
H61A C61X C62X 110.5 . . ?
H61B C61X C62X 110.5 . . ?
C61X C62X H62A 110.8 . . ?
C61X C62X H62B 110.8 . . ?
C61X C62X C63X 104.5(11) . . ?
H62A C62X H62B 108.9 . . ?
H62A C62X C63X 110.8 . . ?
H62B C62X C63X 110.8 . . ?
C62X C63X H63A 111.0 . . ?
C62X C63X H63B 111.0 . . ?
C62X C63X C64X 103.8(12) . . ?
H63A C63X H63B 109.0 . . ?
H63A C63X C64X 111.0 . . ?
H63B C63X C64X 111.0 . . ?
O5X C64X C63X 103.4(12) . . ?
O5X C64X H64A 111.1 . . ?
O5X C64X H64B 111.1 . . ?
C63X C64X H64A 111.1 . . ?
C63X C64X H64B 111.1 . . ?
H64A C64X H64B 109.1 . . ?
Na O5Y C61Y 127.4(9) . . ?
Na O5Y C64Y 125.6(9) . . ?
C61Y O5Y C64Y 104.1(10) . . ?
O5Y C61Y H61C 109.9 . . ?
O5Y C61Y H61D 109.9 . . ?
O5Y C61Y C62Y 109.1(11) . . ?
H61C C61Y H61D 108.3 . . ?
H61C C61Y C62Y 109.9 . . ?
H61D C61Y C62Y 109.9 . . ?
C61Y C62Y H62C 112.1 . . ?
C61Y C62Y H62D 112.1 . . ?
C61Y C62Y C63Y 98.4(11) . . ?
H62C C62Y H62D 109.7 . . ?
H62C C62Y C63Y 112.1 . . ?
H62D C62Y C63Y 112.1 . . ?
C62Y C63Y H63C 111.3 . . ?
C62Y C63Y H63D 111.3 . . ?
C62Y C63Y C64Y 102.2(11) . . ?
H63C C63Y H63D 109.2 . . ?
H63C C63Y C64Y 111.3 . . ?
H63D C63Y C64Y 111.3 . . ?
O5Y C64Y C63Y 109.9(11) . . ?
O5Y C64Y H64C 109.7 . . ?
O5Y C64Y H64D 109.7 . . ?
C63Y C64Y H64C 109.7 . . ?
C63Y C64Y H64D 109.7 . . ?
H64C C64Y H64D 108.2 . . ?
Na O6 C65X 126.1(13) . . ?
Na O6 C68X 125.6(12) . . ?
Na O6 C65Y 133.7(13) . . ?
Na O6 C68Y 113.4(13) . . ?
C65X O6 C68X 104.5(12) . . ?
C65Y O6 C68Y 105.8(15) . . ?
O6 C65X H65A 109.9 . . ?
O6 C65X H65B 109.9 . . ?
O6 C65X C66X 108.7(14) . . ?
H65A C65X H65B 108.3 . . ?
H65A C65X C66X 109.9 . . ?
H65B C65X C66X 109.9 . . ?
C65X C66X H66A 111.4 . . ?
C65X C66X H66B 111.4 . . ?
C65X C66X C67X 101.7(14) . . ?
H66A C66X H66B 109.3 . . ?
H66A C66X C67X 111.4 . . ?
H66B C66X C67X 111.4 . . ?
C66X C67X H67A 111.6 . . ?
C66X C67X H67B 111.6 . . ?
C66X C67X C68X 100.9(14) . . ?
H67A C67X H67B 109.4 . . ?
H67A C67X C68X 111.6 . . ?
H67B C67X C68X 111.6 . . ?
O6 C68X C67X 110.8(14) . . ?
O6 C68X H68A 109.5 . . ?
O6 C68X H68B 109.5 . . ?
C67X C68X H68A 109.5 . . ?
C67X C68X H68B 109.5 . . ?
H68A C68X H68B 108.1 . . ?
O6 C65Y H65C 111.5 . . ?
O6 C65Y H65D 111.5 . . ?
O6 C65Y C66Y 101.5(16) . . ?
H65C C65Y H65D 109.3 . . ?
H65C C65Y C66Y 111.5 . . ?
H65D C65Y C66Y 111.5 . . ?
C65Y C66Y H66C 112.4 . . ?
C65Y C66Y H66D 112.4 . . ?
C65Y C66Y C67Y 97.0(16) . . ?
H66C C66Y H66D 109.9 . . ?
H66C C66Y C67Y 112.4 . . ?
H66D C66Y C67Y 112.4 . . ?
C66Y C67Y H67C 111.6 . . ?
C66Y C67Y H67D 111.6 . . ?
C66Y C67Y C68Y 100.8(15) . . ?
H67C C67Y H67D 109.4 . . ?
H67C C67Y C68Y 111.6 . . ?
H67D C67Y C68Y 111.6 . . ?
O6 C68Y C67Y 107.7(14) . . ?
O6 C68Y H68C 110.2 . . ?
O6 C68Y H68D 110.2 . . ?
C67Y C68Y H68C 110.2 . . ?
C67Y C68Y H68D 110.2 . . ?
H68C C68Y H68D 108.5 . . ?
C69X O7X C72X 108.7(14) . . ?
O7X C69X H69A 110.1 . . ?
O7X C69X H69B 110.1 . . ?
O7X C69X C70X 108.0(14) . . ?
H69A C69X H69B 108.4 . . ?
H69A C69X C70X 110.1 . . ?
H69B C69X C70X 110.1 . . ?
C69X C70X H70A 111.4 . . ?
C69X C70X H70B 111.4 . . ?
C69X C70X C71X 102.0(14) . . ?
H70A C70X H70B 109.2 . . ?
H70A C70X C71X 111.4 . . ?
H70B C70X C71X 111.4 . . ?
C70X C71X H71A 111.5 . . ?
C70X C71X H71B 111.5 . . ?
C70X C71X C72X 101.3(15) . . ?
H71A C71X H71B 109.3 . . ?
H71A C71X C72X 111.5 . . ?
H71B C71X C72X 111.5 . . ?
O7X C72X C71X 107.1(14) . . ?
O7X C72X H72A 110.3 . . ?
O7X C72X H72B 110.3 . . ?
C71X C72X H72A 110.3 . . ?
C71X C72X H72B 110.3 . . ?
H72A C72X H72B 108.6 . . ?
C69Y O7Y C72Y 110.2(11) . . ?
O7Y C69Y H69C 110.4 . . ?
O7Y C69Y H69D 110.4 . . ?
O7Y C69Y C70Y 106.7(11) . . ?
H69C C69Y H69D 108.6 . . ?
H69C C69Y C70Y 110.4 . . ?
H69D C69Y C70Y 110.4 . . ?
C69Y C70Y H70C 111.0 . . ?
C69Y C70Y H70D 111.0 . . ?
C69Y C70Y C71Y 103.8(12) . . ?
H70C C70Y H70D 109.0 . . ?
H70C C70Y C71Y 111.0 . . ?
H70D C70Y C71Y 111.0 . . ?
C70Y C71Y H71C 111.8 . . ?
C70Y C71Y H71D 111.8 . . ?
C70Y C71Y C72Y 100.0(11) . . ?
H71C C71Y H71D 109.5 . . ?
H71C C71Y C72Y 111.8 . . ?
H71D C71Y C72Y 111.8 . . ?
O7Y C72Y C71Y 105.3(12) . . ?
O7Y C72Y H72C 110.7 . . ?
O7Y C72Y H72D 110.7 . . ?
C71Y C72Y H72C 110.7 . . ?
C71Y C72Y H72D 110.7 . . ?
H72C C72Y H72D 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
Mg N1 C1 C2 125.8(7) . . . . ?
C8 N1 C1 C2 -11.0(10) . . . . ?
Mg N2 C2 C1 -134.3(7) 3_666 . . . ?
C3 N2 C2 C1 8.8(10) . . . . ?
N1 C1 C2 N2 1.4(12) . . . . ?
Mg N2 C3 C4 -40.8(8) 3_666 . . . ?
Mg N2 C3 C8 136.2(6) 3_666 . . . ?
C2 N2 C3 C4 174.3(7) . . . . ?
C2 N2 C3 C8 -8.7(9) . . . . ?
N2 C3 C4 C5 179.3(7) . . . . ?
C8 C3 C4 C5 2.2(11) . . . . ?
C3 C4 C5 C6 -1.1(13) . . . . ?
C4 C5 C6 C7 -0.9(14) . . . . ?
C5 C6 C7 C8 1.8(13) . . . . ?
C6 C7 C8 N1 -178.2(7) . . . . ?
C6 C7 C8 C3 -0.7(11) . . . . ?
Mg N1 C8 C3 -129.9(6) . . . . ?
Mg N1 C8 C7 47.6(8) . . . . ?
C1 N1 C8 C3 10.6(9) . . . . ?
C1 N1 C8 C7 -172.0(7) . . . . ?
N2 C3 C8 N1 -0.9(10) . . . . ?
N2 C3 C8 C7 -178.4(7) . . . . ?
C4 C3 C8 N1 176.2(6) . . . . ?
C4 C3 C8 C7 -1.3(10) . . . . ?
Mg N3 C9 C10 -86.2(9) . . . . ?
Mg N3 C9 C14 89.6(9) . . . . ?
Si N3 C9 C10 81.7(9) . . . . ?
Si N3 C9 C14 -102.4(8) . . . . ?
N3 C9 C10 C11 174.6(7) . . . . ?
N3 C9 C10 C15 -0.6(11) . . . . ?
C14 C9 C10 C11 -1.3(11) . . . . ?
C14 C9 C10 C15 -176.6(7) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C15 C10 C11 C12 176.3(8) . . . . ?
C10 C11 C12 C13 0.6(14) . . . . ?
C11 C12 C13 C14 -1.8(15) . . . . ?
C12 C13 C14 C9 1.4(14) . . . . ?
C12 C13 C14 C18 179.3(9) . . . . ?
N3 C9 C14 C13 -175.9(8) . . . . ?
N3 C9 C14 C18 6.2(11) . . . . ?
C10 C9 C14 C13 0.2(11) . . . . ?
C10 C9 C14 C18 -177.7(7) . . . . ?
C9 C10 C15 C16 91.8(8) . . . . ?
C9 C10 C15 C17 -144.0(8) . . . . ?
C11 C10 C15 C16 -83.5(9) . . . . ?
C11 C10 C15 C17 40.7(10) . . . . ?
C9 C14 C18 C19 101.3(9) . . . . ?
C9 C14 C18 C20 -134.5(8) . . . . ?
C13 C14 C18 C19 -76.6(11) . . . . ?
C13 C14 C18 C20 47.6(11) . . . . ?
Mg N4 C21 C22 65.6(9) . . . . ?
Mg N4 C21 C26 -113.9(8) . . . . ?
Si N4 C21 C22 -94.0(9) . . . . ?
Si N4 C21 C26 86.5(9) . . . . ?
N4 C21 C22 C23 -177.0(7) . . . . ?
N4 C21 C22 C27 1.4(12) . . . . ?
C26 C21 C22 C23 2.5(12) . . . . ?
C26 C21 C22 C27 -179.1(7) . . . . ?
C21 C22 C23 C24 -0.9(14) . . . . ?
C27 C22 C23 C24 -179.3(8) . . . . ?
C22 C23 C24 C25 -1.2(14) . . . . ?
C23 C24 C25 C26 1.7(15) . . . . ?
C24 C25 C26 C21 -0.1(13) . . . . ?
C24 C25 C26 C30 -179.8(9) . . . . ?
N4 C21 C26 C25 177.5(7) . . . . ?
N4 C21 C26 C30 -2.9(11) . . . . ?
C22 C21 C26 C25 -2.0(11) . . . . ?
C22 C21 C26 C30 177.6(7) . . . . ?
C21 C22 C27 C28 123.7(8) . . . . ?
C21 C22 C27 C29 -110.7(8) . . . . ?
C23 C22 C27 C28 -58.0(10) . . . . ?
C23 C22 C27 C29 67.7(10) . . . . ?
C21 C26 C30 C31 134.0(8) . . . . ?
C21 C26 C30 C32 -102.2(9) . . . . ?
C25 C26 C30 C31 -46.4(11) . . . . ?
C25 C26 C30 C32 77.5(10) . . . . ?
Mg N4 Si N3 -13.6(3) . . . . ?
Mg N4 Si C33 101.7(3) . . . . ?
Mg N4 Si C39 -138.3(3) . . . . ?
C21 N4 Si N3 152.2(7) . . . . ?
C21 N4 Si C33 -92.5(7) . . . . ?
C21 N4 Si C39 27.4(8) . . . . ?
Mg N3 Si N4 13.7(3) . . . . ?
Mg N3 Si C33 -104.2(3) . . . . ?
Mg N3 Si C39 139.1(3) . . . . ?
C9 N3 Si N4 -157.8(7) . . . . ?
C9 N3 Si C33 84.3(7) . . . . ?
C9 N3 Si C39 -32.4(8) . . . . ?
N3 Si C33 C34 -117.1(8) . . . . ?
N3 Si C33 C38 60.7(7) . . . . ?
N4 Si C33 C34 134.0(8) . . . . ?
N4 Si C33 C38 -48.2(8) . . . . ?
C39 Si C33 C34 6.8(9) . . . . ?
C39 Si C33 C38 -175.3(7) . . . . ?
Si C33 C34 C35 176.5(8) . . . . ?
C38 C33 C34 C35 -1.3(14) . . . . ?
C33 C34 C35 C36 0.1(18) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C35 C36 C37 C38 -2.0(19) . . . . ?
C36 C37 C38 C33 0.8(16) . . . . ?
Si C33 C38 C37 -177.1(8) . . . . ?
C34 C33 C38 C37 0.9(13) . . . . ?
N3 Si C39 C40 40.0(7) . . . . ?
N3 Si C39 C44 -143.3(7) . . . . ?
N4 Si C39 C40 155.7(6) . . . . ?
N4 Si C39 C44 -27.6(8) . . . . ?
C33 Si C39 C40 -79.7(7) . . . . ?
C33 Si C39 C44 97.0(8) . . . . ?
Si C39 C40 C41 177.3(7) . . . . ?
C44 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 0.5(14) . . . . ?
C40 C41 C42 C43 -0.7(15) . . . . ?
C41 C42 C43 C44 0.0(16) . . . . ?
Si C39 C44 C43 -178.0(7) . . . . ?
C40 C39 C44 C43 -1.1(13) . . . . ?
C42 C43 C44 C39 0.9(16) . . . . ?
Na O1 C45X C46X -156.4(13) . . . . ?
C48X O1 C45X C46X -4(2) . . . . ?
O1 C45X C46X C47X 23(2) . . . . ?
C45X C46X C47X C48X -32(2) . . . . ?
Na O1 C48X C47X 142.3(14) . . . . ?
C45X O1 C48X C47X -18(2) . . . . ?
C46X C47X C48X O1 31(2) . . . . ?
Na O1 C45Y C46Y -173.1(10) . . . . ?
C48Y O1 C45Y C46Y -7.9(18) . . . . ?
O1 C45Y C46Y C47Y 28.3(19) . . . . ?
C45Y C46Y C47Y C48Y -37(2) . . . . ?
Na O1 C48Y C47Y 142.0(14) . . . . ?
C45Y O1 C48Y C47Y -18(2) . . . . ?
C46Y C47Y C48Y O1 36(2) . . . . ?
Na O2 C49X C50X 147.6(18) . . . . ?
C52X O2 C49X C50X -23(3) . . . . ?
O2 C49X C50X C51X -5(3) . . . . ?
C49X C50X C51X C52X 29(3) . . . . ?
Na O2 C52X C51X -123.8(15) . . . . ?
C49X O2 C52X C51X 42(2) . . . . ?
C50X C51X C52X O2 -43(2) . . . . ?
Na O2 C49Y C50Y 119.1(16) . . . . ?
C52Y O2 C49Y C50Y -48(2) . . . . ?
O2 C49Y C50Y C51Y 27(2) . . . . ?
C49Y C50Y C51Y C52Y 4(2) . . . . ?
Na O2 C52Y C51Y -122.3(11) . . . . ?
C49Y O2 C52Y C51Y 49.0(17) . . . . ?
C50Y C51Y C52Y O2 -33(2) . . . . ?
Na O3 C53X C54X -177.7(11) . . . . ?
C56X O3 C53X C54X -15(2) . . . . ?
O3 C53X C54X C55X 32(2) . . . . ?
C53X C54X C55X C56X -36(2) . . . . ?
Na O3 C56X C55X 157.8(11) . . . . ?
C53X O3 C56X C55X -8.9(19) . . . . ?
C54X C55X C56X O3 27.7(19) . . . . ?
Na O3 C53Y C54Y -149.0(17) . . . . ?
C56Y O3 C53Y C54Y 31(3) . . . . ?
O3 C53Y C54Y C55Y -39(3) . . . . ?
C53Y C54Y C55Y C56Y 34(3) . . . . ?
Na O3 C56Y C55Y 171.4(19) . . . . ?
C53Y O3 C56Y C55Y -9(4) . . . . ?
C54Y C55Y C56Y O3 -16(4) . . . . ?
Na O4X C57X C58X 156(2) . . . . ?
C60X O4X C57X C58X -12(4) . . . . ?
O4X C57X C58X C59X 41(3) . . . . ?
C57X C58X C59X C60X -54(3) . . . . ?
Na O4X C60X C59X 166(2) . . . . ?
C57X O4X C60X C59X -24(4) . . . . ?
C58X C59X C60X O4X 47(3) . . . . ?
Na O4Y C57Y C58Y 153(2) . . . . ?
C60Y O4Y C57Y C58Y -46(2) . . . . ?
O4Y C57Y C58Y C59Y 23(3) . . . . ?
C57Y C58Y C59Y C60Y 8(3) . . . . ?
Na O4Y C60Y C59Y -144.0(17) . . . . ?
C57Y O4Y C60Y C59Y 51(2) . . . . ?
C58Y C59Y C60Y O4Y -36(3) . . . . ?
Na O5X C61X C62X -120.0(16) . . . . ?
C64X O5X C61X C62X 26(2) . . . . ?
O5X C61X C62X C63X -5(2) . . . . ?
C61X C62X C63X C64X -17(3) . . . . ?
Na O5X C64X C63X 110.0(16) . . . . ?
C61X O5X C64X C63X -37(2) . . . . ?
C62X C63X C64X O5X 31(2) . . . . ?
Na O5Y C61Y C62Y -139.7(13) . . . . ?
C64Y O5Y C61Y C62Y 22(2) . . . . ?
O5Y C61Y C62Y C63Y -37.5(19) . . . . ?
C61Y C62Y C63Y C64Y 37.9(19) . . . . ?
Na O5Y C64Y C63Y 166.7(13) . . . . ?
C61Y O5Y C64Y C63Y 5(2) . . . . ?
C62Y C63Y C64Y O5Y -28(2) . . . . ?
Na O6 C65X C66X 141.3(19) . . . . ?
C68X O6 C65X C66X -18(4) . . . . ?
O6 C65X C66X C67X 34(3) . . . . ?
C65X C66X C67X C68X -35(3) . . . . ?
Na O6 C68X C67X -166(2) . . . . ?
C65X O6 C68X C67X -6(4) . . . . ?
C66X C67X C68X O6 26(4) . . . . ?
Na O6 C65Y C66Y 174.0(17) . . . . ?
C68Y O6 C65Y C66Y -39(4) . . . . ?
O6 C65Y C66Y C67Y 50(3) . . . . ?
C65Y C66Y C67Y C68Y -44(3) . . . . ?
Na O6 C68Y C67Y 164(3) . . . . ?
C65Y O6 C68Y C67Y 9(5) . . . . ?
C66Y C67Y C68Y O6 23(4) . . . . ?
C72X O7X C69X C70X -3(4) . . . . ?
O7X C69X C70X C71X 24(4) . . . . ?
C69X C70X C71X C72X -34(4) . . . . ?
C69X O7X C72X C71X -20(4) . . . . ?
C70X C71X C72X O7X 34(3) . . . . ?
C72Y O7Y C69Y C70Y 2(2) . . . . ?
O7Y C69Y C70Y C71Y -24(2) . . . . ?
C69Y C70Y C71Y C72Y 35(2) . . . . ?
C69Y O7Y C72Y C71Y 22(2) . . . . ?
C70Y C71Y C72Y O7Y -34(2) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.062


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

data_rem560c
_database_code_depnum_ccdc_archive 'CCDC 1431264'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 Na O6 +,C45 H62 Mg N3 Si -'
_chemical_formula_sum            'C69 H110 Mg N3 Na O6 Si'
_chemical_formula_weight         1152.98

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3693(4)
_cell_length_b                   20.9222(6)
_cell_length_c                   24.8200(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6942.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6899
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.66

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   .
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            18830
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         26.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6943
_reflns_number_gt                5114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_refine_special_details          
'Cation disordered over inversion centre; anion disordered over mirror plane'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+6.3613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6943
_refine_ls_number_parameters     514
_refine_ls_number_restraints     1199
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.88865(8) 0.64218(6) 0.2500 0.0370(3) Uani 1 2 d S TU P . .
Si Si 1.08720(6) 0.64111(4) 0.2500 0.0233(2) Uani 1 2 d S TU P . .
C1 C 1.1937(3) 0.58230(17) 0.2537(5) 0.0266(11) Uani 0.5 1 d D U P A -1
C2 C 1.2136(3) 0.5339(2) 0.21681(18) 0.0327(10) Uani 0.5 1 d D U P A -1
H2 H 1.1728 0.5302 0.1856 0.039 Uiso 0.5 1 calc R U P A -1
C3 C 1.2910(5) 0.4909(3) 0.2242(2) 0.0444(13) Uani 0.5 1 d D U P A -1
H3 H 1.3008 0.4570 0.1993 0.053 Uiso 0.5 1 calc R U P A -1
C4 C 1.3538(5) 0.4974(3) 0.2677(2) 0.0470(14) Uani 0.5 1 d D U P A -1
H4 H 1.4082 0.4687 0.2725 0.056 Uiso 0.5 1 calc R U P A -1
C5 C 1.3373(4) 0.5454(3) 0.3043(2) 0.0516(14) Uani 0.5 1 d D U P A -1
H5 H 1.3808 0.5503 0.3343 0.062 Uiso 0.5 1 calc R U P A -1
C6 C 1.2574(4) 0.5867(2) 0.2976(2) 0.0392(11) Uani 0.5 1 d D U P A -1
H6 H 1.2460 0.6190 0.3238 0.047 Uiso 0.5 1 calc R U P A -1
C7 C 1.1539(2) 0.72161(15) 0.2500 0.0308(7) Uani 1 2 d DS TU P A .
C8 C 1.2574(3) 0.72955(18) 0.2500 0.0546(11) Uani 1 2 d DS TU P . .
H8 H 1.2993 0.6929 0.2500 0.066 Uiso 1 2 calc R U P A .
C9 C 1.3004(3) 0.7898(2) 0.2500 0.0851(19) Uani 1 2 d DS TU P A .
H9 H 1.3712 0.7940 0.2500 0.102 Uiso 1 2 calc R U P . .
C10 C 1.2413(3) 0.84364(19) 0.2500 0.0763(16) Uani 1 2 d DS TU P . .
H10 H 1.2710 0.8849 0.2500 0.092 Uiso 1 2 calc R U P A .
C11 C 1.1395(3) 0.83751(17) 0.2500 0.0475(9) Uani 1 2 d DS TU P A .
H11 H 1.0981 0.8745 0.2500 0.057 Uiso 1 2 calc R U P . .
C12 C 1.0972(3) 0.77764(15) 0.2500 0.0326(7) Uani 1 2 d DS TU P . .
H12 H 1.0263 0.7742 0.2500 0.039 Uiso 1 2 calc R U P A .
N1 N 1.00431(14) 0.63436(9) 0.19809(7) 0.0281(4) Uani 1 1 d . U . . .
C13 C 1.02227(17) 0.62222(10) 0.14349(9) 0.0295(5) Uani 1 1 d D U . . .
C14 C 1.0342(2) 0.67177(11) 0.10543(10) 0.0401(6) Uani 1 1 d D U . . .
C15 C 1.0529(3) 0.65754(13) 0.05174(10) 0.0527(8) Uani 1 1 d D U . . .
H15 H 1.0612 0.6917 0.0269 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0599(2) 0.59598(13) 0.03341(11) 0.0476(7) Uani 1 1 d D U . . .
H16 H 1.0749 0.5874 -0.0033 0.057 Uiso 1 1 calc R U . . .
C17 C 1.0446(2) 0.54700(12) 0.06929(10) 0.0403(6) Uani 1 1 d D U . . .
H17 H 1.0475 0.5041 0.0568 0.048 Uiso 1 1 calc R U . . .
C18 C 1.02511(18) 0.55855(11) 0.12326(10) 0.0339(5) Uani 1 1 d D U . . .
C19 C 1.0221(2) 0.74090(12) 0.12134(11) 0.0531(8) Uani 1 1 d D U . . .
H19 H 1.0103 0.7425 0.1611 0.064 Uiso 1 1 calc R U . . .
C20 C 1.1162(3) 0.78074(14) 0.10895(13) 0.0715(11) Uani 1 1 d D U . . .
H20A H 1.1050 0.8252 0.1199 0.107 Uiso 1 1 calc R U . . .
H20B H 1.1733 0.7632 0.1289 0.107 Uiso 1 1 calc R U . . .
H20C H 1.1302 0.7791 0.0702 0.107 Uiso 1 1 calc R U . . .
C21 C 0.9307(3) 0.76915(15) 0.09359(16) 0.0829(13) Uani 1 1 d D U . . .
H21A H 0.9233 0.8141 0.1041 0.124 Uiso 1 1 calc R U . . .
H21B H 0.9391 0.7663 0.0544 0.124 Uiso 1 1 calc R U . . .
H21C H 0.8709 0.7453 0.1044 0.124 Uiso 1 1 calc R U . . .
C22 C 0.9982(2) 0.50255(12) 0.15954(12) 0.0502(7) Uani 1 1 d D U . . .
H22 H 1.0149 0.5119 0.1980 0.060 Uiso 0.5 1 calc R U P B 1
H22X H 0.9908 0.5206 0.1966 0.060 Uiso 0.5 1 calc R U P C 2
C23 C 0.8770(5) 0.4964(3) 0.1509(4) 0.0527(19) Uani 0.5 1 d D U P D 1
H23A H 0.8513 0.4611 0.1728 0.079 Uiso 0.5 1 calc R U P D 1
H23B H 0.8446 0.5363 0.1619 0.079 Uiso 0.5 1 calc R U P D 1
H23C H 0.8627 0.4881 0.1128 0.079 Uiso 0.5 1 calc R U P D 1
C24 C 1.0381(5) 0.4370(2) 0.1426(2) 0.0441(13) Uani 0.5 1 d D U P D 1
H24A H 1.0164 0.4047 0.1687 0.066 Uiso 0.5 1 calc R U P D 1
H24B H 1.0121 0.4261 0.1068 0.066 Uiso 0.5 1 calc R U P D 1
H24C H 1.1113 0.4382 0.1414 0.066 Uiso 0.5 1 calc R U P D 1
C23X C 0.9081(6) 0.4707(3) 0.1483(4) 0.060(2) Uani 0.5 1 d D U P D 2
H23D H 0.8988 0.4358 0.1741 0.091 Uiso 0.5 1 calc R U P D 2
H23E H 0.8523 0.5009 0.1513 0.091 Uiso 0.5 1 calc R U P D 2
H23F H 0.9105 0.4533 0.1116 0.091 Uiso 0.5 1 calc R U P D 2
C24X C 1.0946(6) 0.4554(3) 0.1618(3) 0.0622(18) Uani 0.5 1 d D U P D 2
H24D H 1.1547 0.4804 0.1698 0.093 Uiso 0.5 1 calc R U P D 2
H24E H 1.0846 0.4233 0.1901 0.093 Uiso 0.5 1 calc R U P D 2
H24F H 1.1026 0.4340 0.1270 0.093 Uiso 0.5 1 calc R U P D 2
N2 N 0.7477(3) 0.6659(2) 0.2608(2) 0.0462(17) Uani 0.5 1 d D U P E -1
C25 C 0.6708(3) 0.6187(3) 0.2484(8) 0.0631(13) Uani 0.5 1 d D U P E -1
C26 C 0.5938(5) 0.6437(5) 0.2074(3) 0.083(2) Uani 0.5 1 d D U P E -1
H26A H 0.6262 0.6482 0.1717 0.099 Uiso 0.5 1 calc R U P E -1
H26B H 0.5387 0.6124 0.2038 0.099 Uiso 0.5 1 calc R U P E -1
C27 C 0.5511(5) 0.7078(4) 0.2243(3) 0.092(2) Uani 0.5 1 d D U P E -1
H27A H 0.5128 0.7030 0.2582 0.110 Uiso 0.5 1 calc R U P E -1
H27B H 0.5053 0.7241 0.1962 0.110 Uiso 0.5 1 calc R U P E -1
C28 C 0.6374(5) 0.7546(4) 0.2326(3) 0.082(2) Uani 0.5 1 d D U P E -1
H28A H 0.6103 0.7960 0.2453 0.098 Uiso 0.5 1 calc R U P E -1
H28B H 0.6711 0.7621 0.1977 0.098 Uiso 0.5 1 calc R U P E -1
C29 C 0.7144(4) 0.7301(3) 0.2735(2) 0.0604(15) Uani 0.5 1 d D U P E -1
C30 C 0.6165(6) 0.5910(5) 0.2975(4) 0.093(3) Uani 0.5 1 d D U P E -1
H30A H 0.5664 0.5598 0.2855 0.139 Uiso 0.5 1 calc R U P E -1
H30B H 0.6650 0.5698 0.3211 0.139 Uiso 0.5 1 calc R U P E -1
H30C H 0.5833 0.6255 0.3172 0.139 Uiso 0.5 1 calc R U P E -1
C31 C 0.7257(5) 0.5629(3) 0.2219(3) 0.077(2) Uani 0.5 1 d D U P E -1
H31A H 0.6776 0.5293 0.2126 0.116 Uiso 0.5 1 calc R U P E -1
H31B H 0.7593 0.5778 0.1892 0.116 Uiso 0.5 1 calc R U P E -1
H31C H 0.7754 0.5457 0.2471 0.116 Uiso 0.5 1 calc R U P E -1
C32 C 0.6727(5) 0.7380(5) 0.3313(3) 0.086(2) Uani 0.5 1 d D U P E -1
H32A H 0.6519 0.7824 0.3369 0.129 Uiso 0.5 1 calc R U P E -1
H32B H 0.6151 0.7096 0.3362 0.129 Uiso 0.5 1 calc R U P E -1
H32C H 0.7248 0.7269 0.3575 0.129 Uiso 0.5 1 calc R U P E -1
C33 C 0.8078(4) 0.7724(3) 0.2703(3) 0.0657(18) Uani 0.5 1 d D U P E -1
H33A H 0.7896 0.8167 0.2786 0.098 Uiso 0.5 1 calc R U P E -1
H33B H 0.8575 0.7574 0.2964 0.098 Uiso 0.5 1 calc R U P E -1
H33C H 0.8360 0.7702 0.2339 0.098 Uiso 0.5 1 calc R U P E -1
Na Na 0.5000 0.5000 0.5000 0.0588(5) Uani 1 2 d S U P . .
O1 O 0.55266(19) 0.43871(12) 0.42492(13) 0.0850(8) Uani 1 1 d D U . . .
C34 C 0.6209(4) 0.3860(3) 0.4207(3) 0.1214(18) Uani 1 1 d D U . . .
H34A H 0.6223 0.3606 0.4543 0.146 Uiso 0.5 1 calc R U P F 1
H34B H 0.6895 0.4009 0.4123 0.146 Uiso 0.5 1 calc R U P F 1
H34C H 0.6853 0.3977 0.4378 0.146 Uiso 0.5 1 calc R U P G 2
H34D H 0.5932 0.3487 0.4402 0.146 Uiso 0.5 1 calc R U P G 2
C35 C 0.5770(9) 0.3475(4) 0.3741(5) 0.122(3) Uani 0.5 1 d D U P H 1
H35A H 0.5147 0.3252 0.3846 0.147 Uiso 0.5 1 calc R U P H 1
H35B H 0.6256 0.3161 0.3597 0.147 Uiso 0.5 1 calc R U P H 1
C36 C 0.5558(11) 0.4039(5) 0.3320(4) 0.115(4) Uani 0.5 1 d D U P H 1
H36A H 0.6178 0.4215 0.3160 0.138 Uiso 0.5 1 calc R U P H 1
H36B H 0.5081 0.3915 0.3034 0.138 Uiso 0.5 1 calc R U P H 1
C37 C 0.5100(3) 0.4478(2) 0.3737(2) 0.0949(13) Uani 1 1 d D U . . .
H37A H 0.5198 0.4927 0.3624 0.114 Uiso 0.5 1 calc R U P H 1
H37B H 0.4371 0.4396 0.3757 0.114 Uiso 0.5 1 calc R U P H 1
H37C H 0.5439 0.4827 0.3539 0.114 Uiso 0.5 1 calc R U P H 2
H37D H 0.4377 0.4576 0.3764 0.114 Uiso 0.5 1 calc R U P H 2
C35X C 0.6380(9) 0.3690(7) 0.3657(5) 0.138(4) Uani 0.5 1 d D U P H 2
H35C H 0.6560 0.3234 0.3611 0.165 Uiso 0.5 1 calc R U P H 2
H35D H 0.6884 0.3966 0.3480 0.165 Uiso 0.5 1 calc R U P H 2
C36X C 0.5271(11) 0.3843(6) 0.3468(6) 0.137(5) Uani 0.5 1 d D U P H 2
H36C H 0.5223 0.3877 0.3071 0.164 Uiso 0.5 1 calc R U P H 2
H36D H 0.4793 0.3516 0.3598 0.164 Uiso 0.5 1 calc R U P H 2
O2 O 0.65453(16) 0.55744(13) 0.49884(12) 0.0805(8) Uani 1 1 d D U . . .
C38 C 0.7275(3) 0.5492(2) 0.4574(2) 0.1035(15) Uani 1 1 d D U . . .
H38A H 0.6952 0.5335 0.4241 0.124 Uiso 1 1 calc R U . . .
H38B H 0.7784 0.5176 0.4688 0.124 Uiso 1 1 calc R U . . .
C39 C 0.7751(3) 0.6116(2) 0.4476(2) 0.0984(14) Uani 1 1 d D U . . .
H39A H 0.7539 0.6289 0.4123 0.118 Uiso 0.5 1 calc R U P I 1
H39B H 0.8488 0.6072 0.4476 0.118 Uiso 0.5 1 calc R U P I 1
H39C H 0.8402 0.6078 0.4289 0.118 Uiso 0.5 1 calc R U P J 2
H39D H 0.7309 0.6416 0.4280 0.118 Uiso 0.5 1 calc R U P J 2
C40 C 0.7415(6) 0.6565(4) 0.4934(4) 0.088(3) Uani 0.5 1 d D U P K 1
H40A H 0.6941 0.6894 0.4803 0.106 Uiso 0.5 1 calc R U P K 1
H40B H 0.7992 0.6776 0.5109 0.106 Uiso 0.5 1 calc R U P K 1
C41 C 0.6892(4) 0.6077(3) 0.5321(2) 0.1191(18) Uani 1 1 d D U . . .
H41A H 0.7372 0.5914 0.5592 0.143 Uiso 0.5 1 calc R U P K 1
H41B H 0.6326 0.6283 0.5512 0.143 Uiso 0.5 1 calc R U P K 1
H41C H 0.7018 0.5925 0.5693 0.143 Uiso 0.5 1 calc R U P K 2
H41D H 0.6405 0.6434 0.5332 0.143 Uiso 0.5 1 calc R U P K 2
C40X C 0.7858(6) 0.6280(5) 0.5048(4) 0.098(3) Uani 0.5 1 d D U P K 2
H40C H 0.7966 0.6745 0.5092 0.118 Uiso 0.5 1 calc R U P K 2
H40D H 0.8435 0.6051 0.5207 0.118 Uiso 0.5 1 calc R U P K 2
O3 O 0.42347(15) 0.57781(11) 0.44495(10) 0.0663(7) Uani 1 1 d D U . . .
C42 C 0.4697(3) 0.63669(17) 0.43310(17) 0.0713(10) Uani 1 1 d D U . . .
H42A H 0.5245 0.6306 0.4067 0.086 Uiso 1 1 calc R U . . .
H42B H 0.4979 0.6559 0.4662 0.086 Uiso 1 1 calc R U . . .
C43 C 0.3907(3) 0.6786(2) 0.4102(2) 0.0945(13) Uani 1 1 d D U . . .
H43A H 0.4095 0.7242 0.4138 0.113 Uiso 0.5 1 calc R U P L 1
H43B H 0.3799 0.6689 0.3716 0.113 Uiso 0.5 1 calc R U P L 1
H43C H 0.4188 0.7091 0.3837 0.113 Uiso 0.5 1 calc R U P M 2
H43D H 0.3553 0.7026 0.4388 0.113 Uiso 0.5 1 calc R U P M 2
C44 C 0.3025(5) 0.6651(3) 0.4407(3) 0.077(2) Uani 0.5 1 d D U P N 1
H44A H 0.2410 0.6748 0.4200 0.092 Uiso 0.5 1 calc R U P N 1
H44B H 0.3015 0.6888 0.4752 0.092 Uiso 0.5 1 calc R U P N 1
C45 C 0.3154(4) 0.5949(3) 0.4492(3) 0.0531(14) Uani 0.5 1 d D U P N 1
H45A H 0.2898 0.5830 0.4853 0.064 Uiso 0.5 1 calc R U P N 1
H45B H 0.2765 0.5711 0.4219 0.064 Uiso 0.5 1 calc R U P N 1
C44X C 0.3200(6) 0.6291(3) 0.3824(3) 0.075(2) Uani 0.5 1 d D U P N 2
H44C H 0.2502 0.6449 0.3818 0.090 Uiso 0.5 1 calc R U P N 2
H44D H 0.3418 0.6206 0.3450 0.090 Uiso 0.5 1 calc R U P N 2
C45X C 0.3285(5) 0.5701(3) 0.4161(3) 0.0589(16) Uani 0.5 1 d D U P N 2
H45C H 0.2719 0.5668 0.4416 0.071 Uiso 0.5 1 calc R U P N 2
H45D H 0.3297 0.5313 0.3932 0.071 Uiso 0.5 1 calc R U P N 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
Mg N1 2.019(2) . ?
Mg N1 2.019(2) 6_556 ?
Mg N2 1.967(4) . ?
Si C1 1.884(4) . ?
Si C7 1.906(3) . ?
Si N1 1.7052(19) . ?
Si N1 1.7052(19) 6_556 ?
C1 C2 1.392(9) . ?
C1 C6 1.385(11) . ?
C2 H2 0.950 . ?
C2 C3 1.383(7) . ?
C3 H3 0.950 . ?
C3 C4 1.374(6) . ?
C4 H4 0.950 . ?
C4 C5 1.372(7) . ?
C5 H5 0.950 . ?
C5 C6 1.385(7) . ?
C6 H6 0.950 . ?
C7 C8 1.393(5) . ?
C7 C12 1.396(4) . ?
C8 H8 0.950 . ?
C8 C9 1.386(5) . ?
C9 H9 0.950 . ?
C9 C10 1.376(6) . ?
C10 H10 0.950 . ?
C10 C11 1.367(6) . ?
C11 H11 0.950 . ?
C11 C12 1.374(5) . ?
C12 H12 0.950 . ?
N1 C13 1.399(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.424(3) . ?
C14 C15 1.388(4) . ?
C14 C19 1.508(3) . ?
C15 H15 0.950 . ?
C15 C16 1.369(4) . ?
C16 H16 0.950 . ?
C16 C17 1.373(4) . ?
C17 H17 0.950 . ?
C17 C18 1.386(3) . ?
C18 C22 1.521(3) . ?
C19 H19 1.000 . ?
C19 C20 1.541(4) . ?
C19 C21 1.522(4) . ?
C20 H20A 0.980 . ?
C20 H20B 0.980 . ?
C20 H20C 0.980 . ?
C21 H21A 0.980 . ?
C21 H21B 0.980 . ?
C21 H21C 0.980 . ?
C22 H22 1.000 . ?
C22 H22X 1.000 . ?
C22 C23 1.640(7) . ?
C22 C24 1.530(5) . ?
C22 C23X 1.404(8) . ?
C22 C24X 1.623(7) . ?
C23 H23A 0.980 . ?
C23 H23B 0.980 . ?
C23 H23C 0.980 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C23X H23D 0.980 . ?
C23X H23E 0.980 . ?
C23X H23F 0.980 . ?
C24X H24D 0.980 . ?
C24X H24E 0.980 . ?
C24X H24F 0.980 . ?
N2 C25 1.459(7) . ?
N2 C29 1.449(7) . ?
C25 C26 1.540(14) . ?
C25 C30 1.532(16) . ?
C25 C31 1.527(11) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C26 C27 1.516(10) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C27 C28 1.527(10) . ?
C28 H28A 0.990 . ?
C28 H28B 0.990 . ?
C28 C29 1.534(8) . ?
C29 C32 1.548(9) . ?
C29 C33 1.533(8) . ?
C30 H30A 0.980 . ?
C30 H30B 0.980 . ?
C30 H30C 0.980 . ?
C31 H31A 0.980 . ?
C31 H31B 0.980 . ?
C31 H31C 0.980 . ?
C32 H32A 0.980 . ?
C32 H32B 0.980 . ?
C32 H32C 0.980 . ?
C33 H33A 0.980 . ?
C33 H33B 0.980 . ?
C33 H33C 0.980 . ?
Na O1 2.369(3) . ?
Na O1 2.369(3) 5_666 ?
Na O2 2.390(2) . ?
Na O2 2.390(2) 5_666 ?
Na O3 2.359(2) . ?
Na O3 2.359(2) 5_666 ?
O1 C34 1.435(5) . ?
O1 C37 1.406(5) . ?
C34 H34A 0.990 . ?
C34 H34B 0.990 . ?
C34 H34C 0.990 . ?
C34 H34D 0.990 . ?
C34 C35 1.527(10) . ?
C34 C35X 1.429(10) . ?
C35 H35A 0.990 . ?
C35 H35B 0.990 . ?
C35 C36 1.600(12) . ?
C36 H36A 0.990 . ?
C36 H36B 0.990 . ?
C36 C37 1.512(10) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
C37 H37C 0.990 . ?
C37 H37D 0.990 . ?
C37 C36X 1.503(10) . ?
C35X H35C 0.990 . ?
C35X H35D 0.990 . ?
C35X C36X 1.588(12) . ?
C36X H36C 0.990 . ?
C36X H36D 0.990 . ?
O2 C38 1.428(5) . ?
O2 C41 1.416(5) . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.473(5) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 H39C 0.990 . ?
C39 H39D 0.990 . ?
C39 C40 1.541(9) . ?
C39 C40X 1.468(9) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.567(8) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C41 H41C 0.990 . ?
C41 H41D 0.990 . ?
C41 C40X 1.519(8) . ?
C40X H40C 0.990 . ?
C40X H40D 0.990 . ?
O3 C42 1.409(4) . ?
O3 C45 1.493(6) . ?
O3 C45X 1.467(6) . ?
C42 H42A 0.990 . ?
C42 H42B 0.990 . ?
C42 C43 1.486(5) . ?
C43 H43A 0.990 . ?
C43 H43B 0.990 . ?
C43 H43C 0.990 . ?
C43 H43D 0.990 . ?
C43 C44 1.429(8) . ?
C43 C44X 1.563(7) . ?
C44 H44A 0.990 . ?
C44 H44B 0.990 . ?
C44 C45 1.493(8) . ?
C45 H45A 0.990 . ?
C45 H45B 0.990 . ?
C44X H44C 0.990 . ?
C44X H44D 0.990 . ?
C44X C45X 1.495(8) . ?
C45X H45C 0.990 . ?
C45X H45D 0.990 . ?

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 Mg N1 79.28(11) . 6_556 ?
N1 Mg N2 147.25(17) . . ?
N1 Mg N2 131.84(17) 6_556 . ?
C1 Si C7 102.92(15) . . ?
C1 Si N1 118.3(3) . . ?
C1 Si N1 113.6(3) . 6_556 ?
C7 Si N1 112.17(9) . . ?
C7 Si N1 112.17(9) . 6_556 ?
N1 Si N1 98.15(13) . 6_556 ?
Si C1 C2 126.0(7) . . ?
Si C1 C6 117.4(6) . . ?
C2 C1 C6 116.6(4) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(5) . . ?
H2 C2 C3 119.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
H3 C3 C4 120.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
H4 C4 C5 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
H5 C5 C6 120.0 . . ?
C1 C6 C5 121.9(5) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
Si C7 C8 124.8(3) . . ?
Si C7 C12 119.2(2) . . ?
C8 C7 C12 116.0(3) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(4) . . ?
H8 C8 C9 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
H9 C9 C10 119.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(4) . . ?
H10 C10 C11 120.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
H11 C11 C12 120.2 . . ?
C7 C12 C11 122.8(3) . . ?
C7 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
Mg N1 Si 90.51(9) . . ?
Mg N1 C13 139.80(15) . . ?
Si N1 C13 129.43(16) . . ?
N1 C13 C14 122.3(2) . . ?
N1 C13 C18 121.0(2) . . ?
C14 C13 C18 116.6(2) . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 C19 121.1(2) . . ?
C15 C14 C19 118.5(2) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(2) . . ?
H15 C15 C16 118.9 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.5(3) . . ?
H16 C16 C17 120.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(2) . . ?
H17 C17 C18 119.2 . . ?
C13 C18 C17 120.6(2) . . ?
C13 C18 C22 120.4(2) . . ?
C17 C18 C22 118.8(2) . . ?
C14 C19 H19 107.9 . . ?
C14 C19 C20 112.3(3) . . ?
C14 C19 C21 109.9(2) . . ?
H19 C19 C20 107.9 . . ?
H19 C19 C21 107.9 . . ?
C20 C19 C21 110.8(3) . . ?
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 . . ?
C18 C22 H22 111.2 . . ?
C18 C22 H22X 106.1 . . ?
C18 C22 C23 102.5(3) . . ?
C18 C22 C24 116.4(3) . . ?
C18 C22 C23X 116.7(4) . . ?
C18 C22 C24X 107.5(3) . . ?
H22 C22 C23 111.2 . . ?
H22 C22 C24 111.2 . . ?
H22X C22 C23X 106.1 . . ?
H22X C22 C24X 106.1 . . ?
C23 C22 C24 103.7(4) . . ?
C23X C22 C24X 113.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23X H23D 109.5 . . ?
C22 C23X H23E 109.5 . . ?
C22 C23X H23F 109.5 . . ?
H23D C23X H23E 109.5 . . ?
H23D C23X H23F 109.5 . . ?
H23E C23X H23F 109.5 . . ?
C22 C24X H24D 109.5 . . ?
C22 C24X H24E 109.5 . . ?
C22 C24X H24F 109.5 . . ?
H24D C24X H24E 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
Mg N2 C25 118.4(4) . . ?
Mg N2 C29 123.9(3) . . ?
C25 N2 C29 117.2(4) . . ?
N2 C25 C26 112.3(7) . . ?
N2 C25 C30 115.0(13) . . ?
N2 C25 C31 105.7(5) . . ?
C26 C25 C30 109.7(5) . . ?
C26 C25 C31 107.3(12) . . ?
C30 C25 C31 106.3(7) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C25 C26 C27 111.6(7) . . ?
H26A C26 H26B 108.0 . . ?
H26A C26 C27 109.3 . . ?
H26B C26 C27 109.3 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
C26 C27 C28 108.7(6) . . ?
H27A C27 H27B 108.3 . . ?
H27A C27 C28 110.0 . . ?
H27B C27 C28 110.0 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.4(6) . . ?
H28A C28 H28B 107.9 . . ?
H28A C28 C29 109.1 . . ?
H28B C28 C29 109.1 . . ?
N2 C29 C28 111.9(5) . . ?
N2 C29 C32 114.3(6) . . ?
N2 C29 C33 105.9(4) . . ?
C28 C29 C32 109.6(5) . . ?
C28 C29 C33 108.7(6) . . ?
C32 C29 C33 106.2(6) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 Na O1 180.0 . 5_666 ?
O1 Na O2 90.33(10) . . ?
O1 Na O2 89.67(10) 5_666 . ?
O1 Na O2 90.33(10) 5_666 5_666 ?
O1 Na O2 89.67(10) . 5_666 ?
O1 Na O3 92.68(9) . . ?
O1 Na O3 92.68(9) 5_666 5_666 ?
O1 Na O3 87.32(9) 5_666 . ?
O1 Na O3 87.32(9) . 5_666 ?
O2 Na O2 180.0 . 5_666 ?
O2 Na O3 91.20(8) . . ?
O2 Na O3 88.80(8) . 5_666 ?
O2 Na O3 91.20(8) 5_666 5_666 ?
O2 Na O3 88.80(8) 5_666 . ?
O3 Na O3 180.0 . 5_666 ?
Na O1 C34 131.5(3) . . ?
Na O1 C37 121.2(2) . . ?
C34 O1 C37 107.1(4) . . ?
O1 C34 H34A 111.3 . . ?
O1 C34 H34B 111.3 . . ?
O1 C34 H34C 109.4 . . ?
O1 C34 H34D 109.4 . . ?
O1 C34 C35 102.5(5) . . ?
O1 C34 C35X 111.3(6) . . ?
H34A C34 H34B 109.2 . . ?
H34A C34 C35 111.3 . . ?
H34B C34 C35 111.3 . . ?
H34C C34 H34D 108.0 . . ?
H34C C34 C35X 109.4 . . ?
H34D C34 C35X 109.4 . . ?
C34 C35 H35A 111.8 . . ?
C34 C35 H35B 111.8 . . ?
C34 C35 C36 99.9(7) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 C36 111.8 . . ?
H35B C35 C36 111.8 . . ?
C35 C36 H36A 112.9 . . ?
C35 C36 H36B 112.9 . . ?
C35 C36 C37 94.2(7) . . ?
H36A C36 H36B 110.3 . . ?
H36A C36 C37 112.9 . . ?
H36B C36 C37 112.9 . . ?
O1 C37 C36 111.9(5) . . ?
O1 C37 H37A 109.2 . . ?
O1 C37 H37B 109.2 . . ?
O1 C37 H37C 111.2 . . ?
O1 C37 H37D 111.2 . . ?
O1 C37 C36X 102.7(6) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
H37C C37 H37D 109.1 . . ?
H37C C37 C36X 111.2 . . ?
H37D C37 C36X 111.2 . . ?
C34 C35X H35C 112.8 . . ?
C34 C35X H35D 112.8 . . ?
C34 C35X C36X 94.7(8) . . ?
H35C C35X H35D 110.3 . . ?
H35C C35X C36X 112.8 . . ?
H35D C35X C36X 112.8 . . ?
C37 C36X C35X 100.9(8) . . ?
C37 C36X H36C 111.6 . . ?
C37 C36X H36D 111.6 . . ?
C35X C36X H36C 111.6 . . ?
C35X C36X H36D 111.6 . . ?
H36C C36X H36D 109.4 . . ?
Na O2 C38 122.6(3) . . ?
Na O2 C41 130.5(3) . . ?
C38 O2 C41 106.6(3) . . ?
O2 C38 H38A 110.1 . . ?
O2 C38 H38B 110.1 . . ?
O2 C38 C39 107.9(4) . . ?
H38A C38 H38B 108.4 . . ?
H38A C38 C39 110.1 . . ?
H38B C38 C39 110.1 . . ?
C38 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
C38 C39 H39C 112.7 . . ?
C38 C39 H39D 112.7 . . ?
C38 C39 C40 107.0(4) . . ?
C38 C39 C40X 95.1(5) . . ?
H39A C39 H39B 108.6 . . ?
H39A C39 C40 110.3 . . ?
H39B C39 C40 110.3 . . ?
H39C C39 H39D 110.2 . . ?
H39C C39 C40X 112.7 . . ?
H39D C39 C40X 112.7 . . ?
C39 C40 H40A 111.6 . . ?
C39 C40 H40B 111.6 . . ?
C39 C40 C41 100.7(5) . . ?
H40A C40 H40B 109.4 . . ?
H40A C40 C41 111.6 . . ?
H40B C40 C41 111.6 . . ?
O2 C41 C40 105.8(4) . . ?
O2 C41 H41A 110.6 . . ?
O2 C41 H41B 110.6 . . ?
O2 C41 H41C 111.2 . . ?
O2 C41 H41D 111.2 . . ?
O2 C41 C40X 103.0(5) . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
H41C C41 H41D 109.1 . . ?
H41C C41 C40X 111.2 . . ?
H41D C41 C40X 111.2 . . ?
C39 C40X C41 106.5(5) . . ?
C39 C40X H40C 110.4 . . ?
C39 C40X H40D 110.4 . . ?
C41 C40X H40C 110.4 . . ?
C41 C40X H40D 110.4 . . ?
H40C C40X H40D 108.6 . . ?
Na O3 C42 122.26(18) . . ?
Na O3 C45 123.0(3) . . ?
Na O3 C45X 125.6(3) . . ?
C42 O3 C45 103.3(3) . . ?
C42 O3 C45X 112.0(3) . . ?
O3 C42 H42A 110.4 . . ?
O3 C42 H42B 110.4 . . ?
O3 C42 C43 106.5(3) . . ?
H42A C42 H42B 108.6 . . ?
H42A C42 C43 110.4 . . ?
H42B C42 C43 110.4 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C42 C43 H43C 111.4 . . ?
C42 C43 H43D 111.4 . . ?
C42 C43 C44 105.5(4) . . ?
C42 C43 C44X 102.0(4) . . ?
H43A C43 H43B 108.8 . . ?
H43A C43 C44 110.6 . . ?
H43B C43 C44 110.6 . . ?
H43C C43 H43D 109.2 . . ?
H43C C43 C44X 111.4 . . ?
H43D C43 C44X 111.4 . . ?
C43 C44 H44A 111.8 . . ?
C43 C44 H44B 111.8 . . ?
C43 C44 C45 100.1(5) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 C45 111.8 . . ?
H44B C44 C45 111.8 . . ?
O3 C45 C44 109.7(5) . . ?
O3 C45 H45A 109.7 . . ?
O3 C45 H45B 109.7 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C43 C44X H44C 110.8 . . ?
C43 C44X H44D 110.8 . . ?
C43 C44X C45X 104.8(5) . . ?
H44C C44X H44D 108.9 . . ?
H44C C44X C45X 110.8 . . ?
H44D C44X C45X 110.8 . . ?
O3 C45X C44X 104.3(5) . . ?
O3 C45X H45C 110.9 . . ?
O3 C45X H45D 110.9 . . ?
C44X C45X H45C 110.9 . . ?
C44X C45X H45D 110.9 . . ?
H45C C45X H45D 108.9 . . ?

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
C7 Si C1 C2 -122.4(5) . . . . ?
C7 Si C1 C6 58.7(6) . . . . ?
N1 Si C1 C2 1.9(7) . . . . ?
N1 Si C1 C2 116.1(7) 6_556 . . . ?
N1 Si C1 C6 -177.0(4) . . . . ?
N1 Si C1 C6 -62.8(5) 6_556 . . . ?
Si C1 C2 C3 -176.9(5) . . . . ?
C6 C1 C2 C3 2.0(9) . . . . ?
C1 C2 C3 C4 -3.2(9) . . . . ?
C2 C3 C4 C5 1.8(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 C1 -1.7(10) . . . . ?
Si C1 C6 C5 179.4(5) . . . . ?
C2 C1 C6 C5 0.4(10) . . . . ?
Si C7 C8 C9 180.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
Si C7 C12 C11 180.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C1 Si N1 Mg 132.6(3) . . . . ?
C1 Si N1 C13 -42.5(3) . . . . ?
C7 Si N1 Mg -107.82(11) . . . . ?
C7 Si N1 C13 77.1(2) . . . . ?
N1 Si N1 Mg 10.21(13) 6_556 . . . ?
N1 Si N1 C13 -164.87(14) 6_556 . . . ?
Mg N1 C13 C14 94.8(3) . . . . ?
Mg N1 C13 C18 -82.4(3) . . . . ?
Si N1 C13 C14 -92.8(3) . . . . ?
Si N1 C13 C18 89.9(3) . . . . ?
N1 C13 C14 C15 179.3(2) . . . . ?
N1 C13 C14 C19 -3.6(4) . . . . ?
C18 C13 C14 C15 -3.3(4) . . . . ?
C18 C13 C14 C19 173.8(2) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C19 C14 C15 C16 -176.6(3) . . . . ?
C14 C15 C16 C17 2.0(5) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C16 C17 C18 C22 173.7(3) . . . . ?
N1 C13 C18 C17 -178.9(2) . . . . ?
N1 C13 C18 C22 6.2(3) . . . . ?
C14 C13 C18 C17 3.7(3) . . . . ?
C14 C13 C18 C22 -171.2(2) . . . . ?
C13 C14 C19 C20 122.6(3) . . . . ?
C13 C14 C19 C21 -113.6(3) . . . . ?
C15 C14 C19 C20 -60.2(3) . . . . ?
C15 C14 C19 C21 63.5(4) . . . . ?
C13 C18 C22 C23 88.9(4) . . . . ?
C13 C18 C22 C24 -158.6(4) . . . . ?
C13 C18 C22 C23X 110.0(5) . . . . ?
C13 C18 C22 C24X -121.1(3) . . . . ?
C17 C18 C22 C23 -86.1(4) . . . . ?
C17 C18 C22 C24 26.4(5) . . . . ?
C17 C18 C22 C23X -65.0(5) . . . . ?
C17 C18 C22 C24X 64.0(4) . . . . ?
Mg N2 C25 C26 -124.1(7) . . . . ?
Mg N2 C25 C30 109.5(7) . . . . ?
Mg N2 C25 C31 -7.4(14) . . . . ?
C29 N2 C25 C26 48.0(15) . . . . ?
C29 N2 C25 C30 -78.5(9) . . . . ?
C29 N2 C25 C31 164.7(7) . . . . ?
N2 C25 C26 C27 -51.7(13) . . . . ?
C30 C25 C26 C27 77.5(9) . . . . ?
C31 C25 C26 C27 -167.4(7) . . . . ?
C25 C26 C27 C28 55.9(9) . . . . ?
C26 C27 C28 C29 -56.3(8) . . . . ?
Mg N2 C29 C28 123.9(5) . . . . ?
Mg N2 C29 C32 -110.8(6) . . . . ?
Mg N2 C29 C33 5.7(7) . . . . ?
C25 N2 C29 C28 -47.6(12) . . . . ?
C25 N2 C29 C32 77.7(11) . . . . ?
C25 N2 C29 C33 -165.8(9) . . . . ?
C27 C28 C29 N2 51.5(7) . . . . ?
C27 C28 C29 C32 -76.3(8) . . . . ?
C27 C28 C29 C33 168.1(6) . . . . ?
Na O1 C34 C35 148.5(5) . . . . ?
Na O1 C34 C35X -173.2(7) . . . . ?
C37 O1 C34 C35 -26.7(7) . . . . ?
C37 O1 C34 C35X 11.6(9) . . . . ?
O1 C34 C35 C36 45.9(9) . . . . ?
C34 C35 C36 C37 -45.0(10) . . . . ?
Na O1 C37 C36 179.5(6) . . . . ?
Na O1 C37 C36X -155.3(7) . . . . ?
C34 O1 C37 C36 -4.7(8) . . . . ?
C34 O1 C37 C36X 20.5(8) . . . . ?
C35 C36 C37 O1 31.7(10) . . . . ?
O1 C34 C35X C36X -35.4(12) . . . . ?
O1 C37 C36X C35X -41.8(12) . . . . ?
C34 C35X C36X C37 45.7(13) . . . . ?
Na O2 C38 C39 144.8(3) . . . . ?
C41 O2 C38 C39 -29.8(5) . . . . ?
O2 C38 C39 C40 11.0(6) . . . . ?
O2 C38 C39 C40X 43.7(6) . . . . ?
C38 C39 C40 C41 9.7(7) . . . . ?
Na O2 C41 C40 -138.0(4) . . . . ?
Na O2 C41 C40X -172.4(5) . . . . ?
C38 O2 C41 C40 36.0(6) . . . . ?
C38 O2 C41 C40X 1.6(6) . . . . ?
C39 C40 C41 O2 -27.6(7) . . . . ?
C38 C39 C40X C41 -41.7(8) . . . . ?
O2 C41 C40X C39 26.8(8) . . . . ?
Na O3 C42 C43 -165.7(3) . . . . ?
C45 O3 C42 C43 -21.6(5) . . . . ?
C45X O3 C42 C43 18.5(5) . . . . ?
O3 C42 C43 C44 38.7(6) . . . . ?
O3 C42 C43 C44X -30.1(5) . . . . ?
C42 C43 C44 C45 -36.5(6) . . . . ?
Na O3 C45 C44 142.6(4) . . . . ?
C42 O3 C45 C44 -1.2(6) . . . . ?
C43 C44 C45 O3 23.8(7) . . . . ?
C42 C43 C44X C45X 31.3(7) . . . . ?
Na O3 C45X C44X -173.3(4) . . . . ?
C42 O3 C45X C44X 2.3(7) . . . . ?
C43 C44X C45X O3 -20.9(8) . . . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.049


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

data_sbzl2
_database_code_depnum_ccdc_archive 'CCDC 1431265'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H86 Mg N3 Na O4 Si,0.7 C4 H8 O'
_chemical_formula_sum            'C59.8 H91.6 Mg N3 Na O4.7 Si'
_chemical_formula_weight         1003.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.4651(11)
_cell_length_b                   10.8289(4)
_cell_length_c                   22.8846(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6062.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7254
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      29.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21243
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.811
_reflns_number_total             11240
_reflns_number_gt                8326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.545
_reflns_Friedel_fraction_max     0.554
_reflns_Friedel_fraction_full    0.614

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Oxford Diffraction CrysAlisPro'
_computing_cell_refinement       'Oxford Diffraction CrysAlisPro'
_computing_data_reduction        'Oxford Diffraction CrysAlisPro'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          'Disordered THF ligands and solvent molecule'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+0.7430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2111 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11240
_refine_ls_number_parameters     684
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na -0.33231(9) -0.4936(2) -0.75101(9) 0.0553(6) Uani 1 1 d . . . . .
Mg Mg -0.41778(6) -0.54988(12) -0.89797(6) 0.0283(3) Uani 1 1 d . . . . .
Si Si -0.42956(5) -0.50677(9) -1.01236(5) 0.0266(2) Uani 1 1 d . . . . .
N1 N -0.47560(14) -0.4959(3) -0.95658(16) 0.0285(8) Uani 1 1 d . . . . .
N2 N -0.37284(14) -0.5368(3) -0.97176(15) 0.0302(8) Uani 1 1 d . . . . .
N3 N -0.42743(15) -0.6699(3) -0.82325(16) 0.0327(8) Uani 1 1 d . . . . .
O1 O -0.39068(12) -0.5633(2) -0.81864(13) 0.0323(7) Uani 1 1 d . . . . .
O2 O -0.24153(17) -0.5142(5) -0.77533(18) 0.0705(12) Uani 1 1 d D . . . .
O3 O -0.35459(18) -0.3027(4) -0.71754(19) 0.0703(12) Uani 1 1 d D U . . .
O4 O -0.31869(19) -0.5718(4) -0.65729(17) 0.0706(12) Uani 1 1 d . . . . .
C37 C -0.3945(2) -0.7860(4) -0.8202(2) 0.0415(11) Uani 1 1 d . . . . .
C41 C -0.4735(2) -0.6539(5) -0.7813(2) 0.0417(11) Uani 1 1 d . . . . .
C43 C -0.5063(2) -0.5423(5) -0.8011(3) 0.0578(15) Uani 1 1 d . . . . .
H43A H -0.5170 -0.5528 -0.8421 0.087 Uiso 1 1 calc R U . . .
H43B H -0.4840 -0.4676 -0.7972 0.087 Uiso 1 1 calc R U . . .
H43C H -0.5392 -0.5344 -0.7769 0.087 Uiso 1 1 calc R U . . .
C40 C -0.5100(3) -0.7680(6) -0.7863(3) 0.0634(17) Uani 1 1 d . . . . .
H40A H -0.5392 -0.7627 -0.7564 0.076 Uiso 1 1 calc R U . . .
H40B H -0.5277 -0.7681 -0.8252 0.076 Uiso 1 1 calc R U . . .
C39 C -0.4793(3) -0.8886(5) -0.7782(3) 0.073(2) Uani 1 1 d . . . . .
H39A H -0.4635 -0.8926 -0.7385 0.088 Uiso 1 1 calc R U . . .
H39B H -0.5046 -0.9593 -0.7832 0.088 Uiso 1 1 calc R U . . .
C42 C -0.4562(2) -0.6326(5) -0.7172(2) 0.0466(12) Uani 1 1 d . . . . .
H42A H -0.4294 -0.5655 -0.7155 0.070 Uiso 1 1 calc R U . . .
H42B H -0.4400 -0.7084 -0.7016 0.070 Uiso 1 1 calc R U . . .
H42C H -0.4884 -0.6103 -0.6939 0.070 Uiso 1 1 calc R U . . .
C38 C -0.4344(3) -0.8942(5) -0.8235(3) 0.0627(16) Uani 1 1 d . . . . .
H38A H -0.4512 -0.8958 -0.8629 0.075 Uiso 1 1 calc R U . . .
H38B H -0.4138 -0.9722 -0.8184 0.075 Uiso 1 1 calc R U . . .
C45 C -0.3584(3) -0.7895(5) -0.8754(3) 0.0589(16) Uani 1 1 d . . . . .
H45A H -0.3335 -0.7185 -0.8753 0.088 Uiso 1 1 calc R U . . .
H45B H -0.3816 -0.7862 -0.9103 0.088 Uiso 1 1 calc R U . . .
H45C H -0.3370 -0.8661 -0.8758 0.088 Uiso 1 1 calc R U . . .
C44 C -0.3578(3) -0.7985(5) -0.7665(3) 0.0587(16) Uani 1 1 d . . . . .
H44A H -0.3674 -0.8738 -0.7451 0.088 Uiso 1 1 d R U . . .
H44B H -0.3627 -0.7266 -0.7410 0.088 Uiso 1 1 d R U . . .
H44C H -0.3196 -0.8031 -0.7791 0.088 Uiso 1 1 d R U . . .
C52 C -0.3412(3) -0.1211(7) -0.6644(4) 0.0811(19) Uani 1 1 d D U . . .
H52A H -0.3447 -0.1120 -0.6215 0.097 Uiso 1 1 calc R U . A 1
H52B H -0.3195 -0.0516 -0.6802 0.097 Uiso 1 1 calc R U . A 1
C58 C -0.2197(3) -0.5583(6) -0.8297(3) 0.0698(17) Uani 1 1 d . . . . .
H58A H -0.2460 -0.5449 -0.8620 0.084 Uiso 1 1 calc R U . B 1
H58B H -0.2110 -0.6474 -0.8273 0.084 Uiso 1 1 calc R U . B 1
C54 C -0.3511(3) -0.5790(7) -0.6061(3) 0.079(2) Uani 1 1 d . . . . .
H54A H -0.3884 -0.5476 -0.6137 0.095 Uiso 1 1 calc R U . . .
H54B H -0.3346 -0.5299 -0.5742 0.095 Uiso 1 1 calc R U . . .
C55 C -0.3527(3) -0.7155(8) -0.5900(3) 0.089(2) Uani 1 1 d . . . . .
H55A H -0.3833 -0.7590 -0.6093 0.106 Uiso 1 1 calc R U . . .
H55B H -0.3550 -0.7278 -0.5472 0.106 Uiso 1 1 calc R U . . .
C57 C -0.2740(3) -0.6468(9) -0.6450(3) 0.093(2) Uani 1 1 d . . . . .
H57A H -0.2476 -0.6030 -0.6196 0.112 Uiso 1 1 calc R U . . .
H57B H -0.2552 -0.6716 -0.6814 0.112 Uiso 1 1 calc R U . . .
C50 C -0.4083(4) -0.2636(12) -0.7070(6) 0.068(2) Uani 0.627(10) 1 d D U P C 1
H50A H -0.4254 -0.3075 -0.6737 0.081 Uiso 0.627(10) 1 calc R U P C 1
H50B H -0.4318 -0.2706 -0.7421 0.081 Uiso 0.627(10) 1 calc R U P C 1
C51 C -0.3941(6) -0.1302(19) -0.6924(8) 0.084(3) Uani 0.627(10) 1 d . U P C 1
H51A H -0.3938 -0.0807 -0.7288 0.101 Uiso 0.627(10) 1 calc R U P C 1
H51B H -0.4224 -0.0957 -0.6662 0.101 Uiso 0.627(10) 1 calc R U P C 1
C56 C -0.2967(4) -0.7564(8) -0.6146(4) 0.096(3) Uani 1 1 d . . . . .
H56A H -0.2721 -0.7828 -0.5826 0.115 Uiso 1 1 calc R U . . .
H56B H -0.3012 -0.8260 -0.6422 0.115 Uiso 1 1 calc R U . . .
C53 C -0.3175(3) -0.2411(7) -0.6804(4) 0.091(2) Uani 1 1 d . U . . .
H53A H -0.2822 -0.2289 -0.7006 0.110 Uiso 1 1 calc R U . . .
H53B H -0.3109 -0.2910 -0.6448 0.110 Uiso 1 1 calc R U . . .
C59 C -0.1668(5) -0.4802(13) -0.8391(6) 0.071(3) Uani 0.627(10) 1 d . . P C 1
H59A H -0.1405 -0.5228 -0.8651 0.085 Uiso 0.627(10) 1 calc R U P C 1
H59B H -0.1752 -0.3975 -0.8552 0.085 Uiso 0.627(10) 1 calc R U P C 1
C61 C -0.1965(9) -0.4611(17) -0.7415(9) 0.078(5) Uani 0.627(10) 1 d . . P C 1
H61A H -0.1918 -0.5064 -0.7043 0.094 Uiso 0.627(10) 1 calc R U P C 1
H61B H -0.2039 -0.3733 -0.7326 0.094 Uiso 0.627(10) 1 calc R U P C 1
C60 C -0.1463(5) -0.4727(15) -0.7783(7) 0.077(4) Uani 0.627(10) 1 d . . P C 1
H60A H -0.1223 -0.3999 -0.7732 0.092 Uiso 0.627(10) 1 calc R U P C 1
H60B H -0.1256 -0.5480 -0.7678 0.092 Uiso 0.627(10) 1 calc R U P C 1
C25 C -0.57419(18) -0.5416(5) -0.9550(2) 0.0373(10) Uani 1 1 d . . . . .
C30 C -0.52995(18) -0.4575(4) -0.95103(18) 0.0323(10) Uani 1 1 d . . . . .
C1 C -0.42444(18) -0.3671(4) -1.06207(18) 0.0314(9) Uani 1 1 d . . . . .
C13 C -0.31710(18) -0.5153(4) -0.98058(19) 0.0338(10) Uani 1 1 d . . . . .
C31 C -0.4963(3) -0.2379(4) -0.9308(2) 0.0509(14) Uani 1 1 d . . . . .
H31 H -0.4649 -0.2685 -0.9547 0.061 Uiso 1 1 calc R U . . .
C8 C -0.44544(18) -0.7588(4) -1.0473(2) 0.0334(10) Uani 1 1 d . . . . .
H8 H -0.4416 -0.7757 -1.0068 0.040 Uiso 1 1 calc R U . . .
C7 C -0.44392(17) -0.6361(4) -1.0666(2) 0.0298(9) Uani 1 1 d . . . . .
C2 C -0.3755(2) -0.3395(5) -1.0904(2) 0.0488(13) Uani 1 1 d . . . . .
H2 H -0.3443 -0.3894 -1.0831 0.059 Uiso 1 1 calc R U . . .
C5 C -0.4649(2) -0.1937(4) -1.1135(2) 0.0447(13) Uani 1 1 d . . . . .
H5 H -0.4960 -0.1436 -1.1212 0.054 Uiso 1 1 calc R U . . .
C29 C -0.5418(2) -0.3325(4) -0.9366(2) 0.0414(12) Uani 1 1 d . . . . .
C12 C -0.4507(2) -0.6179(4) -1.1266(2) 0.0393(11) Uani 1 1 d . . . . .
H12 H -0.4508 -0.5358 -1.1413 0.047 Uiso 1 1 calc R U . . .
C4 C -0.4162(2) -0.1686(4) -1.1404(2) 0.0505(14) Uani 1 1 d . . . . .
H4 H -0.4135 -0.1013 -1.1668 0.061 Uiso 1 1 calc R U . . .
C34 C -0.56499(19) -0.6754(4) -0.9710(2) 0.0426(12) Uani 1 1 d . . . . .
H34 H -0.5251 -0.6936 -0.9663 0.051 Uiso 1 1 calc R U . . .
C9 C -0.4525(2) -0.8568(4) -1.0862(2) 0.0440(12) Uani 1 1 d . . . . .
H9 H -0.4532 -0.9393 -1.0721 0.053 Uiso 1 1 calc R U . . .
C6 C -0.4690(2) -0.2925(4) -1.0748(2) 0.0351(10) Uani 1 1 d . . . . .
H6 H -0.5032 -0.3092 -1.0567 0.042 Uiso 1 1 calc R U . . .
C10 C -0.4585(2) -0.8340(5) -1.1451(2) 0.0523(14) Uani 1 1 d . . . . .
H10 H -0.4635 -0.9006 -1.1715 0.063 Uiso 1 1 calc R U . . .
C17 C -0.2262(2) -0.5859(5) -1.0066(3) 0.0498(13) Uani 1 1 d . . . . .
H17 H -0.2031 -0.6491 -1.0214 0.060 Uiso 1 1 calc R U . . .
C19 C -0.3284(2) -0.2980(4) -0.9376(2) 0.0482(13) Uani 1 1 d . . . . .
H19 H -0.3674 -0.3183 -0.9466 0.058 Uiso 1 1 calc R U . . .
C28 C -0.5952(3) -0.2976(5) -0.9250(2) 0.0582(16) Uani 1 1 d . . . . .
H28 H -0.6028 -0.2144 -0.9147 0.070 Uiso 1 1 calc R U . . .
C22 C -0.3046(2) -0.7288(4) -1.0244(3) 0.0455(12) Uani 1 1 d . . . . .
H22 H -0.3422 -0.7380 -1.0077 0.055 Uiso 1 1 calc R U . . .
C18 C -0.28165(18) -0.6078(4) -1.0027(2) 0.0390(11) Uani 1 1 d . . . . .
C14 C -0.2931(2) -0.4006(4) -0.9633(2) 0.0413(11) Uani 1 1 d . . . . .
C11 C -0.4572(2) -0.7145(5) -1.1654(2) 0.0480(13) Uani 1 1 d . . . . .
H11 H -0.4608 -0.6984 -1.2060 0.058 Uiso 1 1 calc R U . . .
C3 C -0.3713(2) -0.2405(5) -1.1292(3) 0.0562(15) Uani 1 1 d . . . . .
H3 H -0.3374 -0.2230 -1.1478 0.067 Uiso 1 1 calc R U . . .
C23 C -0.3102(3) -0.7246(6) -1.0910(3) 0.0672(17) Uani 1 1 d . . . . .
H23A H -0.2739 -0.7163 -1.1087 0.101 Uiso 1 1 calc R U . . .
H23B H -0.3329 -0.6538 -1.1022 0.101 Uiso 1 1 calc R U . . .
H23C H -0.3274 -0.8010 -1.1048 0.101 Uiso 1 1 calc R U . . .
C35 C -0.5802(2) -0.6973(6) -1.0353(3) 0.0557(15) Uani 1 1 d . . . . .
H35A H -0.5577 -0.6440 -1.0603 0.083 Uiso 1 1 calc R U . . .
H35B H -0.6189 -0.6778 -1.0412 0.083 Uiso 1 1 calc R U . . .
H35C H -0.5735 -0.7839 -1.0454 0.083 Uiso 1 1 calc R U . . .
C15 C -0.2370(2) -0.3845(5) -0.9685(3) 0.0590(15) Uani 1 1 d . . . . .
H15 H -0.2216 -0.3079 -0.9569 0.071 Uiso 1 1 calc R U . . .
C26 C -0.6271(2) -0.5005(5) -0.9431(3) 0.0524(14) Uani 1 1 d . . . . .
H26 H -0.6565 -0.5574 -0.9455 0.063 Uiso 1 1 calc R U . . .
C16 C -0.2032(2) -0.4747(6) -0.9896(3) 0.0627(17) Uani 1 1 d . . . . .
H16 H -0.1649 -0.4614 -0.9926 0.075 Uiso 1 1 calc R U . . .
C27 C -0.6375(2) -0.3822(6) -0.9282(3) 0.0648(17) Uani 1 1 d . . . . .
H27 H -0.6739 -0.3570 -0.9199 0.078 Uiso 1 1 calc R U . . .
C33 C -0.5108(3) -0.1079(5) -0.9536(3) 0.074(2) Uani 1 1 d . . . . .
H33A H -0.5403 -0.0730 -0.9299 0.112 Uiso 1 1 calc R U . . .
H33B H -0.5226 -0.1136 -0.9944 0.112 Uiso 1 1 calc R U . . .
H33C H -0.4785 -0.0545 -0.9510 0.112 Uiso 1 1 calc R U . . .
C24 C -0.2707(3) -0.8415(5) -1.0048(4) 0.082(2) Uani 1 1 d . . . . .
H24A H -0.2630 -0.8352 -0.9629 0.123 Uiso 1 1 calc R U . . .
H24B H -0.2363 -0.8436 -1.0266 0.123 Uiso 1 1 calc R U . . .
H24C H -0.2914 -0.9173 -1.0125 0.123 Uiso 1 1 calc R U . . .
C21 C -0.3227(3) -0.2940(5) -0.8706(3) 0.0666(17) Uani 1 1 d . . . . .
H21A H -0.2850 -0.2732 -0.8602 0.100 Uiso 1 1 calc R U . . .
H21B H -0.3320 -0.3750 -0.8543 0.100 Uiso 1 1 calc R U . . .
H21C H -0.3475 -0.2314 -0.8547 0.100 Uiso 1 1 calc R U . . .
C36 C -0.5967(2) -0.7650(6) -0.9319(3) 0.0626(16) Uani 1 1 d . . . . .
H36A H -0.6359 -0.7577 -0.9401 0.094 Uiso 1 1 calc R U . . .
H36B H -0.5899 -0.7449 -0.8908 0.094 Uiso 1 1 calc R U . . .
H36C H -0.5847 -0.8497 -0.9398 0.094 Uiso 1 1 calc R U . . .
C32 C -0.4760(3) -0.2285(5) -0.8675(3) 0.0673(19) Uani 1 1 d . . . . .
H32A H -0.4627 -0.3094 -0.8545 0.101 Uiso 1 1 calc R U . . .
H32B H -0.5062 -0.2019 -0.8422 0.101 Uiso 1 1 calc R U . . .
H32C H -0.4462 -0.1682 -0.8653 0.101 Uiso 1 1 calc R U . . .
C20 C -0.3165(3) -0.1702(5) -0.9636(3) 0.0660(17) Uani 1 1 d . . . . .
H20A H -0.3159 -0.1758 -1.0063 0.099 Uiso 1 1 calc R U . . .
H20B H -0.2809 -0.1410 -0.9496 0.099 Uiso 1 1 calc R U . . .
H20C H -0.3450 -0.1121 -0.9514 0.099 Uiso 1 1 calc R U . . .
O1S O -0.2092(3) -0.1415(7) -0.7870(4) 0.061(2) Uani 0.5 1 d . . P D 1
C1S C -0.2350(5) -0.0356(9) -0.7994(7) 0.059(3) Uani 0.5 1 d . . P D 1
H1S1 H -0.2747 -0.0458 -0.7922 0.070 Uiso 0.5 1 calc R U P D 1
H1S2 H -0.2300 -0.0159 -0.8413 0.070 Uiso 0.5 1 calc R U P D 1
C2S C -0.2140(6) 0.0684(12) -0.7635(6) 0.070 Uiso 0.5 1 d . U P D 1
H2S1 H -0.2152 0.1471 -0.7854 0.070 Uiso 0.5 1 calc R U P D 1
H2S2 H -0.2354 0.0775 -0.7270 0.070 Uiso 0.5 1 calc R U P D 1
C3S C -0.1571(6) 0.0315(14) -0.7509(8) 0.070 Uiso 0.5 1 d . U P D 1
H3S1 H -0.1474 0.0482 -0.7096 0.070 Uiso 0.5 1 calc R U P D 1
H3S2 H -0.1310 0.0751 -0.7767 0.070 Uiso 0.5 1 calc R U P D 1
C4S C -0.1578(5) -0.1079(12) -0.7636(6) 0.060(3) Uani 0.5 1 d . . P D 1
H4S1 H -0.1285 -0.1288 -0.7917 0.072 Uiso 0.5 1 calc R U P D 1
H4S2 H -0.1511 -0.1545 -0.7270 0.072 Uiso 0.5 1 calc R U P D 1
O2S O -0.1564(9) -0.020(3) -0.7436(12) 0.107(10) Uiso 0.2 1 d D U P E 2
C5S C -0.1620(11) 0.073(3) -0.7892(13) 0.074(8) Uiso 0.2 1 d D U P E 2
H5S1 H -0.1337 0.0626 -0.8197 0.089 Uiso 0.2 1 calc R U P E 2
H5S2 H -0.1592 0.1574 -0.7727 0.089 Uiso 0.2 1 calc R U P E 2
C6S C -0.2184(11) 0.050(4) -0.8134(12) 0.096(10) Uiso 0.2 1 d D U P E 2
H6S1 H -0.2174 -0.0098 -0.8462 0.115 Uiso 0.2 1 calc R U P E 2
H6S2 H -0.2360 0.1271 -0.8265 0.115 Uiso 0.2 1 calc R U P E 2
C7S C -0.2471(8) -0.004(3) -0.7606(11) 0.047(6) Uiso 0.2 1 d D U P E 2
H7S1 H -0.2572 -0.0915 -0.7676 0.057 Uiso 0.2 1 calc R U P E 2
H7S2 H -0.2806 0.0433 -0.7514 0.057 Uiso 0.2 1 calc R U P E 2
C8S C -0.2056(10) 0.006(3) -0.7116(10) 0.076(8) Uiso 0.2 1 d D U P E 2
H8S1 H -0.2050 0.0901 -0.6944 0.091 Uiso 0.2 1 calc R U P E 2
H8S2 H -0.2123 -0.0554 -0.6804 0.091 Uiso 0.2 1 calc R U P E 2
C60A C -0.1584(10) -0.416(3) -0.7943(12) 0.077(4) Uani 0.373(10) 1 d . . P C 2
H60C H -0.1236 -0.4026 -0.7732 0.092 Uiso 0.373(10) 1 calc R U P C 2
H60D H -0.1632 -0.3506 -0.8239 0.092 Uiso 0.373(10) 1 calc R U P C 2
C59A C -0.1597(9) -0.546(2) -0.8230(11) 0.071(3) Uani 0.373(10) 1 d . . P C 2
H59C H -0.1405 -0.5472 -0.8610 0.085 Uiso 0.373(10) 1 calc R U P C 2
H59D H -0.1443 -0.6102 -0.7970 0.085 Uiso 0.373(10) 1 calc R U P C 2
C61A C -0.2058(17) -0.420(3) -0.7529(17) 0.078(5) Uani 0.373(10) 1 d D . P C 2
H61C H -0.1934 -0.4416 -0.7130 0.094 Uiso 0.373(10) 1 calc R U P C 2
H61D H -0.2246 -0.3395 -0.7517 0.094 Uiso 0.373(10) 1 calc R U P C 2
C50A C -0.3985(7) -0.2141(17) -0.7242(9) 0.068(2) Uani 0.373(10) 1 d D U P C 2
H50C H -0.4336 -0.2596 -0.7267 0.081 Uiso 0.373(10) 1 calc R U P C 2
H50D H -0.3934 -0.1698 -0.7616 0.081 Uiso 0.373(10) 1 calc R U P C 2
C51A C -0.4027(6) -0.119(3) -0.6750(14) 0.084(3) Uani 0.373(10) 1 d D U P C 2
H51C H -0.4163 -0.0378 -0.6883 0.101 Uiso 0.373(10) 1 calc R U P C 2
H51D H -0.4241 -0.1488 -0.6411 0.101 Uiso 0.373(10) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na O1 2.237(3) . ?
Na O3 2.271(5) . ?
Na O2 2.300(5) . ?
Na O4 2.330(5) . ?
Na H44B 2.6402 . ?
Mg O1 1.938(3) . ?
Mg N2 2.020(4) . ?
Mg N1 2.035(4) . ?
Mg N3 2.160(4) . ?
Si N2 1.701(4) . ?
Si N1 1.707(4) . ?
Si C1 1.897(4) . ?
Si C7 1.904(4) . ?
N1 C30 1.399(5) . ?
N2 C13 1.398(6) . ?
N3 O1 1.467(4) . ?
N3 C41 1.491(6) . ?
N3 C37 1.495(6) . ?
O2 C61A 1.434(13) . ?
O2 C58 1.436(8) . ?
O2 C61 1.463(13) . ?
O3 C50 1.402(9) . ?
O3 C53 1.411(8) . ?
O3 C50A 1.449(11) . ?
O4 C57 1.391(8) . ?
O4 C54 1.416(8) . ?
C37 C38 1.527(7) . ?
C37 C44 1.529(7) . ?
C37 C45 1.542(8) . ?
C41 C43 1.520(7) . ?
C41 C40 1.528(7) . ?
C41 C42 1.545(7) . ?
C43 H43A 0.980 . ?
C43 H43B 0.980 . ?
C43 H43C 0.980 . ?
C40 C39 1.518(9) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C39 C38 1.512(9) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C42 H42A 0.980 . ?
C42 H42B 0.980 . ?
C42 H42C 0.980 . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C45 H45A 0.980 . ?
C45 H45B 0.980 . ?
C45 H45C 0.980 . ?
C44 H44A 0.980 . ?
C44 H44B 0.980 . ?
C44 H44C 0.980 . ?
C52 C51 1.447(17) . ?
C52 C53 1.469(10) . ?
C52 C51A 1.524(12) . ?
C52 H52A 0.990 . ?
C52 H52B 0.990 . ?
C58 C59A 1.48(2) . ?
C58 C59 1.561(14) . ?
C58 H58A 0.990 . ?
C58 H58B 0.990 . ?
C54 C55 1.524(10) . ?
C54 H54A 0.990 . ?
C54 H54B 0.990 . ?
C55 C56 1.547(11) . ?
C55 H55A 0.990 . ?
C55 H55B 0.990 . ?
C57 C56 1.482(11) . ?
C57 H57A 0.990 . ?
C57 H57B 0.990 . ?
C50 C51 1.52(2) . ?
C50 H50A 0.990 . ?
C50 H50B 0.990 . ?
C51 H51A 0.990 . ?
C51 H51B 0.990 . ?
C56 H56A 0.990 . ?
C56 H56B 0.990 . ?
C53 H53A 0.990 . ?
C53 H53B 0.990 . ?
C59 C60 1.48(2) . ?
C59 H59A 0.990 . ?
C59 H59B 0.990 . ?
C61 C60 1.49(3) . ?
C61 H61A 0.990 . ?
C61 H61B 0.990 . ?
C60 H60A 0.990 . ?
C60 H60B 0.990 . ?
C25 C26 1.395(7) . ?
C25 C30 1.417(7) . ?
C25 C34 1.512(7) . ?
C30 C29 1.423(6) . ?
C1 C6 1.388(6) . ?
C1 C2 1.393(7) . ?
C13 C18 1.418(6) . ?
C13 C14 1.429(6) . ?
C31 C29 1.519(8) . ?
C31 C32 1.534(7) . ?
C31 C33 1.544(7) . ?
C31 H31 1.000 . ?
C8 C9 1.396(6) . ?
C8 C7 1.401(6) . ?
C8 H8 0.950 . ?
C7 C12 1.398(6) . ?
C2 C3 1.397(7) . ?
C2 H2 0.950 . ?
C5 C4 1.369(8) . ?
C5 C6 1.392(6) . ?
C5 H5 0.950 . ?
C29 C28 1.385(8) . ?
C12 C11 1.381(7) . ?
C12 H12 0.950 . ?
C4 C3 1.371(8) . ?
C4 H4 0.950 . ?
C34 C36 1.530(8) . ?
C34 C35 1.536(8) . ?
C34 H34 1.000 . ?
C9 C10 1.377(7) . ?
C9 H9 0.950 . ?
C6 H6 0.950 . ?
C10 C11 1.376(7) . ?
C10 H10 0.950 . ?
C17 C18 1.380(6) . ?
C17 C16 1.384(8) . ?
C17 H17 0.950 . ?
C19 C14 1.525(7) . ?
C19 C20 1.535(7) . ?
C19 C21 1.539(8) . ?
C19 H19 1.000 . ?
C28 C27 1.385(9) . ?
C28 H28 0.950 . ?
C22 C18 1.510(7) . ?
C22 C23 1.530(8) . ?
C22 C24 1.543(7) . ?
C22 H22 1.000 . ?
C14 C15 1.388(7) . ?
C11 H11 0.950 . ?
C3 H3 0.950 . ?
C23 H23A 0.980 . ?
C23 H23B 0.980 . ?
C23 H23C 0.980 . ?
C35 H35A 0.980 . ?
C35 H35B 0.980 . ?
C35 H35C 0.980 . ?
C15 C16 1.369(9) . ?
C15 H15 0.950 . ?
C26 C27 1.350(9) . ?
C26 H26 0.950 . ?
C16 H16 0.950 . ?
C27 H27 0.950 . ?
C33 H33A 0.980 . ?
C33 H33B 0.980 . ?
C33 H33C 0.980 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C21 H21A 0.980 . ?
C21 H21B 0.980 . ?
C21 H21C 0.980 . ?
C36 H36A 0.980 . ?
C36 H36B 0.980 . ?
C36 H36C 0.980 . ?
C32 H32A 0.980 . ?
C32 H32B 0.980 . ?
C32 H32C 0.980 . ?
C20 H20A 0.980 . ?
C20 H20B 0.980 . ?
C20 H20C 0.980 . ?
O1S C1S 1.340(12) . ?
O1S C4S 1.414(12) . ?
C1S C2S 1.486(16) . ?
C1S H1S1 0.990 . ?
C1S H1S2 0.990 . ?
C2S C3S 1.477(19) . ?
C2S H2S1 0.990 . ?
C2S H2S2 0.990 . ?
C3S C4S 1.538(19) . ?
C3S H3S1 0.990 . ?
C3S H3S2 0.990 . ?
C4S H4S1 0.990 . ?
C4S H4S2 0.990 . ?
O2S C8S 1.438(12) . ?
O2S C5S 1.458(12) . ?
C5S C6S 1.508(13) . ?
C5S H5S1 0.990 . ?
C5S H5S2 0.990 . ?
C6S C7S 1.513(13) . ?
C6S H6S1 0.990 . ?
C6S H6S2 0.990 . ?
C7S C8S 1.519(12) . ?
C7S H7S1 0.990 . ?
C7S H7S2 0.990 . ?
C8S H8S1 0.990 . ?
C8S H8S2 0.990 . ?
C60A C61A 1.50(6) . ?
C60A C59A 1.55(4) . ?
C60A H60C 0.990 . ?
C60A H60D 0.990 . ?
C59A H59C 0.990 . ?
C59A H59D 0.990 . ?
C61A H61C 0.990 . ?
C61A H61D 0.990 . ?
C50A C51A 1.529(12) . ?
C50A H50C 0.990 . ?
C50A H50D 0.990 . ?
C51A H51C 0.990 . ?
C51A H51D 0.990 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na O3 112.77(16) . . ?
O1 Na O2 114.61(16) . . ?
O3 Na O2 113.66(19) . . ?
O1 Na O4 127.30(17) . . ?
O3 Na O4 93.11(18) . . ?
O2 Na O4 92.84(18) . . ?
O1 Na H44B 63.8 . . ?
O3 Na H44B 140.6 . . ?
O2 Na H44B 101.6 . . ?
O4 Na H44B 67.3 . . ?
O1 Mg N2 127.02(15) . . ?
O1 Mg N1 151.23(15) . . ?
N2 Mg N1 78.88(15) . . ?
O1 Mg N3 41.50(12) . . ?
N2 Mg N3 139.76(15) . . ?
N1 Mg N3 128.20(16) . . ?
N2 Si N1 98.21(17) . . ?
N2 Si C1 115.23(18) . . ?
N1 Si C1 115.92(18) . . ?
N2 Si C7 111.47(18) . . ?
N1 Si C7 114.62(18) . . ?
C1 Si C7 101.99(19) . . ?
C30 N1 Si 135.7(3) . . ?
C30 N1 Mg 133.3(3) . . ?
Si N1 Mg 90.82(16) . . ?
C13 N2 Si 133.2(3) . . ?
C13 N2 Mg 131.5(3) . . ?
Si N2 Mg 91.50(17) . . ?
O1 N3 C41 109.0(3) . . ?
O1 N3 C37 109.2(3) . . ?
C41 N3 C37 118.4(4) . . ?
O1 N3 Mg 61.10(17) . . ?
C41 N3 Mg 121.5(3) . . ?
C37 N3 Mg 118.9(3) . . ?
N3 O1 Mg 77.40(19) . . ?
N3 O1 Na 134.9(2) . . ?
Mg O1 Na 147.28(16) . . ?
C61A O2 C58 109(2) . . ?
C58 O2 C61 108.0(12) . . ?
C61A O2 Na 116(2) . . ?
C58 O2 Na 126.9(4) . . ?
C61 O2 Na 124.1(11) . . ?
C50 O3 C53 110.9(7) . . ?
C53 O3 C50A 103.1(9) . . ?
C50 O3 Na 123.9(6) . . ?
C53 O3 Na 118.7(4) . . ?
C50A O3 Na 138.2(8) . . ?
C57 O4 C54 103.9(5) . . ?
C57 O4 Na 120.7(4) . . ?
C54 O4 Na 134.5(4) . . ?
N3 C37 C38 107.4(4) . . ?
N3 C37 C44 115.4(4) . . ?
C38 C37 C44 110.3(4) . . ?
N3 C37 C45 107.0(4) . . ?
C38 C37 C45 107.9(5) . . ?
C44 C37 C45 108.6(5) . . ?
N3 C41 C43 107.4(4) . . ?
N3 C41 C40 107.5(4) . . ?
C43 C41 C40 108.2(4) . . ?
N3 C41 C42 114.9(4) . . ?
C43 C41 C42 108.0(5) . . ?
C40 C41 C42 110.6(4) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C40 C41 113.4(5) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C38 C39 C40 108.2(5) . . ?
C38 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C38 C37 113.6(5) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C44 H44A 109.6 . . ?
C37 C44 H44B 109.6 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.2 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C52 C53 100.4(9) . . ?
C53 C52 C51A 111.2(12) . . ?
C51 C52 H52A 111.7 . . ?
C53 C52 H52A 111.7 . . ?
C51 C52 H52B 111.7 . . ?
C53 C52 H52B 111.7 . . ?
H52A C52 H52B 109.5 . . ?
O2 C58 C59A 104.3(10) . . ?
O2 C58 C59 104.3(6) . . ?
O2 C58 H58A 110.9 . . ?
C59 C58 H58A 110.9 . . ?
O2 C58 H58B 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
O4 C54 C55 105.6(5) . . ?
O4 C54 H54A 110.6 . . ?
C55 C54 H54A 110.6 . . ?
O4 C54 H54B 110.6 . . ?
C55 C54 H54B 110.6 . . ?
H54A C54 H54B 108.8 . . ?
C54 C55 C56 99.6(6) . . ?
C54 C55 H55A 111.8 . . ?
C56 C55 H55A 111.8 . . ?
C54 C55 H55B 111.8 . . ?
C56 C55 H55B 111.8 . . ?
H55A C55 H55B 109.6 . . ?
O4 C57 C56 105.6(7) . . ?
O4 C57 H57A 110.6 . . ?
C56 C57 H57A 110.6 . . ?
O4 C57 H57B 110.6 . . ?
C56 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
O3 C50 C51 96.3(9) . . ?
O3 C50 H50A 112.5 . . ?
C51 C50 H50A 112.5 . . ?
O3 C50 H50B 112.5 . . ?
C51 C50 H50B 112.5 . . ?
H50A C50 H50B 110.0 . . ?
C52 C51 C50 111.5(13) . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C57 C56 C55 105.8(6) . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
O3 C53 C52 108.4(6) . . ?
O3 C53 H53A 110.0 . . ?
C52 C53 H53A 110.0 . . ?
O3 C53 H53B 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C60 C59 C58 100.4(10) . . ?
C60 C59 H59A 111.7 . . ?
C58 C59 H59A 111.7 . . ?
C60 C59 H59B 111.7 . . ?
C58 C59 H59B 111.7 . . ?
H59A C59 H59B 109.5 . . ?
O2 C61 C60 106.8(15) . . ?
O2 C61 H61A 110.4 . . ?
C60 C61 H61A 110.4 . . ?
O2 C61 H61B 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C59 C60 C61 104.8(10) . . ?
C59 C60 H60A 110.8 . . ?
C61 C60 H60A 110.8 . . ?
C59 C60 H60B 110.8 . . ?
C61 C60 H60B 110.8 . . ?
H60A C60 H60B 108.9 . . ?
C26 C25 C30 119.4(5) . . ?
C26 C25 C34 119.4(5) . . ?
C30 C25 C34 121.2(4) . . ?
N1 C30 C25 122.0(4) . . ?
N1 C30 C29 119.8(4) . . ?
C25 C30 C29 118.1(4) . . ?
C6 C1 C2 116.9(4) . . ?
C6 C1 Si 122.5(3) . . ?
C2 C1 Si 120.4(3) . . ?
N2 C13 C18 122.1(4) . . ?
N2 C13 C14 120.3(4) . . ?
C18 C13 C14 117.5(4) . . ?
C29 C31 C32 111.4(5) . . ?
C29 C31 C33 114.7(5) . . ?
C32 C31 C33 109.5(4) . . ?
C29 C31 H31 106.9 . . ?
C32 C31 H31 106.9 . . ?
C33 C31 H31 106.9 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C12 C7 C8 116.2(4) . . ?
C12 C7 Si 124.0(3) . . ?
C8 C7 Si 119.8(3) . . ?
C1 C2 C3 121.6(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 C31 119.3(5) . . ?
C30 C29 C31 120.9(4) . . ?
C11 C12 C7 122.6(4) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C25 C34 C36 113.0(5) . . ?
C25 C34 C35 110.1(4) . . ?
C36 C34 C35 109.8(4) . . ?
C25 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C1 C6 C5 121.6(5) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C14 C19 C20 113.6(5) . . ?
C14 C19 C21 110.7(5) . . ?
C20 C19 C21 110.1(5) . . ?
C14 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C18 C22 C23 109.6(4) . . ?
C18 C22 C24 113.0(5) . . ?
C23 C22 C24 111.2(5) . . ?
C18 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 C22 119.6(4) . . ?
C13 C18 C22 120.2(4) . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 C19 120.0(5) . . ?
C13 C14 C19 120.5(4) . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C15 C14 122.5(5) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1S O1S C4S 106.2(9) . . ?
O1S C1S C2S 111.6(10) . . ?
O1S C1S H1S1 109.3 . . ?
C2S C1S H1S1 109.3 . . ?
O1S C1S H1S2 109.3 . . ?
C2S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
C3S C2S C1S 103.2(11) . . ?
C3S C2S H2S1 111.1 . . ?
C1S C2S H2S1 111.1 . . ?
C3S C2S H2S2 111.1 . . ?
C1S C2S H2S2 111.1 . . ?
H2S1 C2S H2S2 109.1 . . ?
C2S C3S C4S 102.6(11) . . ?
C2S C3S H3S1 111.3 . . ?
C4S C3S H3S1 111.3 . . ?
C2S C3S H3S2 111.3 . . ?
C4S C3S H3S2 111.3 . . ?
H3S1 C3S H3S2 109.2 . . ?
O1S C4S C3S 109.5(10) . . ?
O1S C4S H4S1 109.8 . . ?
C3S C4S H4S1 109.8 . . ?
O1S C4S H4S2 109.8 . . ?
C3S C4S H4S2 109.8 . . ?
H4S1 C4S H4S2 108.2 . . ?
C8S O2S C5S 98.6(14) . . ?
O2S C5S C6S 103.3(15) . . ?
O2S C5S H5S1 111.1 . . ?
C6S C5S H5S1 111.1 . . ?
O2S C5S H5S2 111.1 . . ?
C6S C5S H5S2 111.1 . . ?
H5S1 C5S H5S2 109.1 . . ?
C5S C6S C7S 101.4(16) . . ?
C5S C6S H6S1 111.5 . . ?
C7S C6S H6S1 111.5 . . ?
C5S C6S H6S2 111.5 . . ?
C7S C6S H6S2 111.5 . . ?
H6S1 C6S H6S2 109.3 . . ?
C6S C7S C8S 104.5(17) . . ?
C6S C7S H7S1 110.9 . . ?
C8S C7S H7S1 110.9 . . ?
C6S C7S H7S2 110.9 . . ?
C8S C7S H7S2 110.9 . . ?
H7S1 C7S H7S2 108.9 . . ?
O2S C8S C7S 99.6(14) . . ?
O2S C8S H8S1 111.8 . . ?
C7S C8S H8S1 111.8 . . ?
O2S C8S H8S2 111.8 . . ?
C7S C8S H8S2 111.8 . . ?
H8S1 C8S H8S2 109.6 . . ?
C61A C60A C59A 103(2) . . ?
C61A C60A H60C 111.1 . . ?
C59A C60A H60C 111.1 . . ?
C61A C60A H60D 111.1 . . ?
C59A C60A H60D 111.1 . . ?
H60C C60A H60D 109.1 . . ?
C58 C59A C60A 98.4(16) . . ?
C58 C59A H59C 112.1 . . ?
C60A C59A H59C 112.1 . . ?
C58 C59A H59D 112.1 . . ?
C60A C59A H59D 112.1 . . ?
H59C C59A H59D 109.7 . . ?
O2 C61A C60A 105(3) . . ?
O2 C61A H61C 110.7 . . ?
C60A C61A H61C 110.7 . . ?
O2 C61A H61D 110.7 . . ?
C60A C61A H61D 110.7 . . ?
H61C C61A H61D 108.8 . . ?
O3 C50A C51A 114.7(16) . . ?
O3 C50A H50C 108.6 . . ?
C51A C50A H50C 108.6 . . ?
O3 C50A H50D 108.6 . . ?
C51A C50A H50D 108.6 . . ?
H50C C50A H50D 107.6 . . ?
C52 C51A C50A 92.4(12) . . ?
C52 C51A H51C 113.2 . . ?
C50A C51A H51C 113.2 . . ?
C52 C51A H51D 113.2 . . ?
C50A C51A H51D 113.2 . . ?
H51C C51A H51D 110.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si N1 C30 169.7(4) . . . . ?
C1 Si N1 C30 46.4(5) . . . . ?
C7 Si N1 C30 -72.0(4) . . . . ?
Mg Si N1 C30 176.0(5) . . . . ?
N2 Si N1 Mg -6.22(16) . . . . ?
C1 Si N1 Mg -129.52(17) . . . . ?
C7 Si N1 Mg 112.00(18) . . . . ?
N1 Si N2 C13 -153.0(4) . . . . ?
C1 Si N2 C13 -29.2(5) . . . . ?
C7 Si N2 C13 86.4(4) . . . . ?
Mg Si N2 C13 -159.3(5) . . . . ?
N1 Si N2 Mg 6.27(16) . . . . ?
C1 Si N2 Mg 130.07(17) . . . . ?
C7 Si N2 Mg -114.33(18) . . . . ?
C41 N3 O1 Mg -116.1(3) . . . . ?
C37 N3 O1 Mg 113.1(3) . . . . ?
C41 N3 O1 Na 69.7(4) . . . . ?
C37 N3 O1 Na -61.0(4) . . . . ?
Mg N3 O1 Na -174.1(3) . . . . ?
O1 N3 C37 C38 178.5(4) . . . . ?
C41 N3 C37 C38 53.0(5) . . . . ?
Mg N3 C37 C38 -114.6(4) . . . . ?
O1 N3 C37 C44 55.0(5) . . . . ?
C41 N3 C37 C44 -70.5(6) . . . . ?
Mg N3 C37 C44 121.9(4) . . . . ?
O1 N3 C37 C45 -65.9(5) . . . . ?
C41 N3 C37 C45 168.6(4) . . . . ?
Mg N3 C37 C45 1.0(5) . . . . ?
O1 N3 C41 C43 65.2(5) . . . . ?
C37 N3 C41 C43 -169.3(4) . . . . ?
Mg N3 C41 C43 -2.0(5) . . . . ?
O1 N3 C41 C40 -178.6(4) . . . . ?
C37 N3 C41 C40 -53.0(5) . . . . ?
Mg N3 C41 C40 114.3(4) . . . . ?
O1 N3 C41 C42 -55.0(5) . . . . ?
C37 N3 C41 C42 70.5(5) . . . . ?
Mg N3 C41 C42 -122.2(4) . . . . ?
N3 C41 C40 C39 53.9(6) . . . . ?
C43 C41 C40 C39 169.6(5) . . . . ?
C42 C41 C40 C39 -72.3(6) . . . . ?
C41 C40 C39 C38 -57.8(7) . . . . ?
C40 C39 C38 C37 57.9(7) . . . . ?
N3 C37 C38 C39 -54.1(6) . . . . ?
C44 C37 C38 C39 72.5(6) . . . . ?
C45 C37 C38 C39 -169.0(5) . . . . ?
C61A O2 C58 C59A 31.4(18) . . . . ?
Na O2 C58 C59A 177.0(10) . . . . ?
C61 O2 C58 C59 -24.2(11) . . . . ?
Na O2 C58 C59 144.8(6) . . . . ?
C57 O4 C54 C55 -45.1(7) . . . . ?
Na O4 C54 C55 124.0(5) . . . . ?
O4 C54 C55 C56 29.5(7) . . . . ?
C54 O4 C57 C56 41.0(8) . . . . ?
Na O4 C57 C56 -129.9(6) . . . . ?
C53 O3 C50 C51 34.3(12) . . . . ?
Na O3 C50 C51 -174.6(8) . . . . ?
C53 C52 C51 C50 18.1(15) . . . . ?
O3 C50 C51 C52 -32.4(15) . . . . ?
O4 C57 C56 C55 -21.3(9) . . . . ?
C54 C55 C56 C57 -5.1(8) . . . . ?
C50 O3 C53 C52 -26.7(10) . . . . ?
C50A O3 C53 C52 2.2(12) . . . . ?
Na O3 C53 C52 -179.5(5) . . . . ?
C51 C52 C53 O3 3.9(12) . . . . ?
C51A C52 C53 O3 18.7(18) . . . . ?
O2 C58 C59 C60 37.9(12) . . . . ?
C58 O2 C61 C60 1.1(13) . . . . ?
Na O2 C61 C60 -168.3(8) . . . . ?
C58 C59 C60 C61 -36.9(14) . . . . ?
O2 C61 C60 C59 23.9(15) . . . . ?
Si N1 C30 C25 93.2(5) . . . . ?
Mg N1 C30 C25 -92.3(5) . . . . ?
Si N1 C30 C29 -91.7(5) . . . . ?
Mg N1 C30 C29 82.8(5) . . . . ?
C26 C25 C30 N1 173.3(5) . . . . ?
C34 C25 C30 N1 -5.7(7) . . . . ?
C26 C25 C30 C29 -1.9(7) . . . . ?
C34 C25 C30 C29 179.1(4) . . . . ?
N2 Si C1 C6 -146.7(3) . . . . ?
N1 Si C1 C6 -32.8(4) . . . . ?
C7 Si C1 C6 92.4(4) . . . . ?
Mg Si C1 C6 -90.4(4) . . . . ?
N2 Si C1 C2 37.2(4) . . . . ?
N1 Si C1 C2 151.1(4) . . . . ?
C7 Si C1 C2 -83.7(4) . . . . ?
Mg Si C1 C2 93.5(4) . . . . ?
Si N2 C13 C18 -97.0(5) . . . . ?
Mg N2 C13 C18 111.2(4) . . . . ?
Si N2 C13 C14 87.6(5) . . . . ?
Mg N2 C13 C14 -64.2(5) . . . . ?
C9 C8 C7 C12 0.9(7) . . . . ?
C9 C8 C7 Si -176.0(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
Si C1 C2 C3 177.1(4) . . . . ?
N1 C30 C29 C28 -173.1(4) . . . . ?
C25 C30 C29 C28 2.2(7) . . . . ?
N1 C30 C29 C31 3.8(6) . . . . ?
C25 C30 C29 C31 179.1(4) . . . . ?
C32 C31 C29 C28 84.8(6) . . . . ?
C33 C31 C29 C28 -40.2(7) . . . . ?
C32 C31 C29 C30 -92.1(6) . . . . ?
C33 C31 C29 C30 142.8(5) . . . . ?
C8 C7 C12 C11 -1.6(7) . . . . ?
Si C7 C12 C11 175.3(4) . . . . ?
C6 C5 C4 C3 -0.2(8) . . . . ?
C26 C25 C34 C36 -44.2(7) . . . . ?
C30 C25 C34 C36 134.8(5) . . . . ?
C26 C25 C34 C35 79.0(6) . . . . ?
C30 C25 C34 C35 -102.0(5) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
Si C1 C6 C5 -177.1(3) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C30 C29 C28 C27 -1.1(8) . . . . ?
C31 C29 C28 C27 -178.1(5) . . . . ?
C16 C17 C18 C13 -0.2(8) . . . . ?
C16 C17 C18 C22 177.2(5) . . . . ?
N2 C13 C18 C17 -175.1(4) . . . . ?
C14 C13 C18 C17 0.4(7) . . . . ?
N2 C13 C18 C22 7.5(7) . . . . ?
C14 C13 C18 C22 -177.0(4) . . . . ?
C23 C22 C18 C17 -79.6(6) . . . . ?
C24 C22 C18 C17 45.0(7) . . . . ?
C23 C22 C18 C13 97.8(5) . . . . ?
C24 C22 C18 C13 -137.6(5) . . . . ?
N2 C13 C14 C15 175.3(4) . . . . ?
C18 C13 C14 C15 -0.3(7) . . . . ?
N2 C13 C14 C19 -2.7(7) . . . . ?
C18 C13 C14 C19 -178.3(4) . . . . ?
C20 C19 C14 C15 47.7(7) . . . . ?
C21 C19 C14 C15 -76.8(6) . . . . ?
C20 C19 C14 C13 -134.4(5) . . . . ?
C21 C19 C14 C13 101.2(5) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C7 C12 C11 C10 1.6(9) . . . . ?
C5 C4 C3 C2 0.2(9) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C19 C14 C15 C16 178.0(5) . . . . ?
C30 C25 C26 C27 0.5(8) . . . . ?
C34 C25 C26 C27 179.5(6) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C18 C17 C16 C15 -0.2(9) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C29 C28 C27 C26 -0.3(9) . . . . ?
C4S O1S C1S C2S -24.1(15) . . . . ?
O1S C1S C2S C3S 27.6(16) . . . . ?
C1S C2S C3S C4S -18.2(15) . . . . ?
C1S O1S C4S C3S 10.9(15) . . . . ?
C2S C3S C4S O1S 5.7(15) . . . . ?
C8S O2S C5S C6S -53(3) . . . . ?
O2S C5S C6S C7S 28(3) . . . . ?
C5S C6S C7S C8S 5(4) . . . . ?
C5S O2S C8S C7S 55(2) . . . . ?
C6S C7S C8S O2S -37(3) . . . . ?
O2 C58 C59A C60A -43.4(18) . . . . ?
C61A C60A C59A C58 40(2) . . . . ?
C58 O2 C61A C60A -4(2) . . . . ?
Na O2 C61A C60A -154.2(16) . . . . ?
C59A C60A C61A O2 -23(3) . . . . ?
C53 O3 C50A C51A -23(2) . . . . ?
Na O3 C50A C51A 159.1(17) . . . . ?
C53 C52 C51A C50A -28(3) . . . . ?
O3 C50A C51A C52 31(3) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.051


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

data_ahg2
_database_code_depnum_ccdc_archive 'CCDC 1431266'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 N2 Si'
_chemical_formula_sum            'C12 H20 N2 Si'
_chemical_formula_weight         220.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   10.1849(6)
_cell_length_b                   15.8617(13)
_cell_length_c                   8.2200(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1327.94(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3136
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      72.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_reflns_number            7852
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.161
_diffrn_reflns_theta_max         73.097
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             2398
_reflns_number_gt                1991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_max     0.796
_reflns_Friedel_fraction_full    0.831

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    SHELXS86
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+0.2189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 709 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         2398
_refine_ls_number_parameters     147
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 0.02514(11) 0.64886(7) 0.7627(2) 0.0451(4) Uani 1 1 d . . . . .
N1 N 0.0320(3) 0.9098(2) 0.8535(5) 0.0290(7) Uani 1 1 d . . . . .
H1H H -0.046(5) 0.910(3) 0.880(7) 0.047(15) Uiso 1 1 d . . . . .
N2 N 0.2357(3) 0.9109(2) 0.6281(5) 0.0310(8) Uani 1 1 d . . . . .
H2H H 0.305(4) 0.913(2) 0.579(5) 0.025(11) Uiso 1 1 d . . . . .
C1 C 0.1854(4) 0.9871(2) 0.6844(5) 0.0265(9) Uani 1 1 d . . . . .
C2 C 0.2371(4) 1.0639(2) 0.6348(5) 0.0322(9) Uani 1 1 d . . . . .
H2 H 0.3128 1.0648 0.5673 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1799(4) 1.1395(2) 0.6825(5) 0.0327(9) Uani 1 1 d . . . . .
H3 H 0.2180 1.1915 0.6500 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0680(4) 1.1392(2) 0.7770(6) 0.0320(9) Uani 1 1 d . . . . .
H4 H 0.0271 1.1907 0.8068 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0156(4) 1.0627(2) 0.8283(5) 0.0289(9) Uani 1 1 d . . . . .
H5 H -0.0621 1.0626 0.8922 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0747(3) 0.9863(2) 0.7879(5) 0.0257(9) Uani 1 1 d . . . . .
C7 C 0.0588(3) 0.8333(2) 0.7596(6) 0.0293(8) Uani 1 1 d . . . . .
H7 H 0.0057 0.8346 0.6574 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2045(4) 0.8346(2) 0.7152(5) 0.0331(10) Uani 1 1 d . . . . .
H8A H 0.2582 0.8313 0.8155 0.040 Uiso 1 1 calc R U . . .
H8B H 0.2257 0.7851 0.6467 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0199(4) 0.7566(2) 0.8582(6) 0.0340(9) Uani 1 1 d . . . . .
H9A H -0.0709 0.7659 0.8973 0.041 Uiso 1 1 calc R U . . .
H9B H 0.0771 0.7551 0.9556 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1947(5) 0.6065(3) 0.7433(10) 0.0627(15) Uani 1 1 d . . . . .
H10A H 0.2363 0.6049 0.8508 0.094 Uiso 1 1 calc R U . . .
H10B H 0.2459 0.6429 0.6708 0.094 Uiso 1 1 calc R U . . .
H10C H 0.1912 0.5493 0.6981 0.094 Uiso 1 1 calc R U . . .
C11 C -0.0540(9) 0.6516(4) 0.5589(10) 0.093(3) Uani 1 1 d . . . . .
H11A H -0.0055 0.6902 0.4877 0.140 Uiso 1 1 calc R U . . .
H11B H -0.1449 0.6712 0.5699 0.140 Uiso 1 1 calc R U . . .
H11C H -0.0535 0.5949 0.5116 0.140 Uiso 1 1 calc R U . . .
C12 C -0.0674(8) 0.5776(3) 0.9031(11) 0.091(3) Uani 1 1 d . . . . .
H12A H -0.1596 0.5952 0.9073 0.136 Uiso 1 1 calc R U . . .
H12B H -0.0292 0.5809 1.0123 0.136 Uiso 1 1 calc R U . . .
H12C H -0.0620 0.5195 0.8632 0.136 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si C9 1.881(4) . ?
Si C10 1.860(5) . ?
Si C11 1.860(7) . ?
Si C12 1.870(6) . ?
N1 H1H 0.82(5) . ?
N1 C6 1.397(5) . ?
N1 C7 1.464(5) . ?
N2 H2H 0.82(4) . ?
N2 C1 1.391(5) . ?
N2 C8 1.443(5) . ?
C1 C2 1.389(5) . ?
C1 C6 1.412(5) . ?
C2 H2 0.950 . ?
C2 C3 1.389(5) . ?
C3 H3 0.950 . ?
C3 C4 1.379(6) . ?
C4 H4 0.950 . ?
C4 C5 1.390(6) . ?
C5 H5 0.950 . ?
C5 C6 1.394(5) . ?
C7 H7 1.000 . ?
C7 C8 1.528(5) . ?
C7 C9 1.515(5) . ?
C8 H8A 0.990 . ?
C8 H8B 0.990 . ?
C9 H9A 0.990 . ?
C9 H9B 0.990 . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Si C10 113.0(2) . . ?
C9 Si C11 110.0(2) . . ?
C9 Si C12 106.1(3) . . ?
C10 Si C11 109.5(4) . . ?
C10 Si C12 107.6(3) . . ?
C11 Si C12 110.6(4) . . ?
H1H N1 C6 113(3) . . ?
H1H N1 C7 109(3) . . ?
C6 N1 C7 117.3(4) . . ?
H2H N2 C1 116(3) . . ?
H2H N2 C8 119(3) . . ?
C1 N2 C8 118.9(3) . . ?
N2 C1 C2 121.7(4) . . ?
N2 C1 C6 119.1(4) . . ?
C2 C1 C6 119.2(4) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(4) . . ?
H2 C2 C3 119.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
H3 C3 C4 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
H4 C4 C5 120.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
H5 C5 C6 119.3 . . ?
N1 C6 C1 119.3(3) . . ?
N1 C6 C5 121.9(4) . . ?
C1 C6 C5 118.7(3) . . ?
N1 C7 H7 108.9 . . ?
N1 C7 C8 107.2(3) . . ?
N1 C7 C9 109.5(4) . . ?
H7 C7 C8 108.9 . . ?
H7 C7 C9 108.9 . . ?
C8 C7 C9 113.1(3) . . ?
N2 C8 C7 110.1(3) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
Si C9 C7 119.9(3) . . ?
Si C9 H9A 107.3 . . ?
Si C9 H9B 107.3 . . ?
C7 C9 H9A 107.3 . . ?
C7 C9 H9B 107.3 . . ?
H9A C9 H9B 106.9 . . ?
Si C10 H10A 109.5 . . ?
Si C10 H10B 109.5 . . ?
Si C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si C11 H11A 109.5 . . ?
Si C11 H11B 109.5 . . ?
Si C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si C12 H12A 109.5 . . ?
Si C12 H12B 109.5 . . ?
Si 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
C8 N2 C1 C2 162.9(4) . . . . ?
C8 N2 C1 C6 -20.5(5) . . . . ?
N2 C1 C2 C3 175.2(4) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 N1 172.6(4) . . . . ?
C4 C5 C6 C1 -3.9(6) . . . . ?
C7 N1 C6 C1 -28.3(5) . . . . ?
C7 N1 C6 C5 155.3(4) . . . . ?
N2 C1 C6 N1 10.9(5) . . . . ?
N2 C1 C6 C5 -172.5(4) . . . . ?
C2 C1 C6 N1 -172.4(4) . . . . ?
C2 C1 C6 C5 4.2(5) . . . . ?
C6 N1 C7 C8 50.3(5) . . . . ?
C6 N1 C7 C9 173.5(3) . . . . ?
C1 N2 C8 C7 44.1(5) . . . . ?
N1 C7 C8 N2 -56.5(5) . . . . ?
C9 C7 C8 N2 -177.4(3) . . . . ?
N1 C7 C9 Si 173.4(3) . . . . ?
C8 C7 C9 Si -67.0(4) . . . . ?
C10 Si C9 C7 76.0(4) . . . . ?
C11 Si C9 C7 -46.8(5) . . . . ?
C12 Si C9 C7 -166.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2H N1 0.82(4) 2.48(5) 3.270(5) 161(4) 3_554
C5 H5 N2 0.95 2.66 3.577(6) 163 2_575

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.056

