#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:51:24 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181732 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/73/7037359.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037359
loop_
_publ_author_name
'Livingstone, Zoe'
'Hernán-Gómez, Alberto'
'Baillie, Sharon E.'
'Armstrong, David R.'
'Carrella, Luca M.'
'Clegg, William'
'Harrington, Ross W.'
'Kennedy, Alan R.'
'Rentschler, Eva'
'Hevia, Eva'
_publ_section_title
;
 Assessing the reactivity of sodium alkyl-magnesiates towards quinoxaline:
 single electron transfer (SET) vs. nucleophilic alkylation processes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6175
_journal_page_last               6182
_journal_paper_doi               10.1039/c5dt04044b
_journal_volume                  45
_journal_year                    2016
_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
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.851(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.601(7)
_cell_length_b                   15.449(8)
_cell_length_c                   34.612(19)
_cell_measurement_reflns_used    3662
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.22
_cell_volume                     6730(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Crystal Logic diffractometer and Rigaku Saturn 724+ detector'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29380
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        21.314
_diffrn_reflns_theta_max         21.314
_diffrn_reflns_theta_min         1.714
_diffrn_source                   'Diamond Light Source beamline I19'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2636
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     3054
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1966P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.3319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             8121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04044b2.cif
_cod_data_source_block           rem560dls
_cod_depositor_comments
'Adding full bibliography for 7037359--7037362.cif.'
_cod_database_code               7037359
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.999
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
