#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029003.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_7029003
loop_
_publ_author_name
'Armstrong, David R.'
'Clegg, William'
'Hernán-Gómez, Alberto'
'Kennedy, Alan R.'
'Livingstone, Zoe'
'Robertson, Stuart D.'
'Russo, Luca'
'Hevia, Eva'
_publ_section_title
;
 Probing the metallating ability of a polybasic sodium alkylmagnesiate
 supported by a bulky bis(amido) ligand: deprotomagnesiation reactions of
 nitrogen-based aromatic substrates.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4361
_journal_page_last               4369
_journal_paper_doi               10.1039/c3dt52639a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2 C20 H40 Na O5 +,C88 H102 Mg2 N8 Si2 2-'
_chemical_formula_sum            'C128 H182 Mg2 N8 Na2 O10 Si2'
_chemical_formula_weight         2143.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.694(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3321(10)
_cell_length_b                   17.1557(8)
_cell_length_c                   19.9580(11)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      3.12
_cell_volume                     6061.2(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractomer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.2164
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41345
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.753
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12833
_refine_ls_number_restraints     1123
_refine_ls_restrained_S_all      0.767
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4767
_reflns_number_total             12833
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52639a.txt
_cod_data_source_block           rem532
_cod_original_cell_volume        6061.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7029003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg Mg 0.88833(5) 0.47636(5) 0.45227(5) 0.0234(2) Uani 1 1 d U
Na Na 0.72503(7) 0.90333(8) 0.41940(6) 0.0470(4) Uani 1 1 d U
N1 N 0.94199(12) 0.54903(13) 0.54253(11) 0.0250(6) Uani 1 1 d U
N2 N 1.02927(12) 0.59184(14) 0.64598(11) 0.0284(6) Uani 1 1 d U
N3 N 0.82751(12) 0.38512(13) 0.46418(11) 0.0228(5) Uani 1 1 d U
N4 N 0.77417(11) 0.50429(12) 0.37814(11) 0.0219(5) Uani 1 1 d U
O1 O 0.65914(14) 1.00564(15) 0.44584(13) 0.0636(7) Uani 1 1 d U
O2 O 0.64921(12) 0.80329(14) 0.43067(12) 0.0570(7) Uani 1 1 d U
O3 O 0.65701(12) 0.88549(15) 0.29055(12) 0.0562(7) Uani 1 1 d U
O4 O 0.80942(12) 0.89563(13) 0.54393(11) 0.0458(6) Uani 1 1 d U
O5 O 0.82941(12) 0.93281(15) 0.39533(11) 0.0538(7) Uani 1 1 d U
C1 C 1.01803(15) 0.55297(16) 0.58187(14) 0.0252(7) Uani 1 1 d U
C2 C 0.96143(16) 0.61354(17) 0.64802(15) 0.0274(7) Uani 1 1 d U
C3 C 0.94418(18) 0.65100(18) 0.70130(16) 0.0369(8) Uani 1 1 d U
H3 H 0.9823 0.6708 0.7450 0.044 Uiso 1 1 calc R
C4 C 0.86764(19) 0.65761(18) 0.68657(17) 0.0424(8) Uani 1 1 d U
H4 H 0.8530 0.6827 0.7213 0.051 Uiso 1 1 calc R
C5 C 0.81185(18) 0.62844(18) 0.62237(17) 0.0412(8) Uani 1 1 d U
H5 H 0.7603 0.6325 0.6150 0.049 Uiso 1 1 calc R
C6 C 0.83052(16) 0.59338(17) 0.56859(16) 0.0324(7) Uani 1 1 d U
H6 H 0.7925 0.5756 0.5239 0.039 Uiso 1 1 calc R
C7 C 0.90706(15) 0.58547(16) 0.58282(14) 0.0235(6) Uani 1 1 d U
C8 C 1.10250(16) 0.6058(2) 0.70467(15) 0.0419(9) Uani 1 1 d U
H8A H 1.1405 0.5729 0.6977 0.063 Uiso 1 1 calc R
H8B H 1.1003 0.5933 0.7517 0.063 Uiso 1 1 calc R
H8C H 1.1162 0.6608 0.7043 0.063 Uiso 1 1 calc R
C9 C 0.74638(15) 0.55134(16) 0.31658(14) 0.0250(7) Uani 1 1 d U
C10 C 0.79482(16) 0.60922(17) 0.30560(15) 0.0294(7) Uani 1 1 d U
C11 C 0.77436(17) 0.64650(18) 0.23849(15) 0.0342(8) Uani 1 1 d U
H11 H 0.8088 0.6819 0.2317 0.041 Uiso 1 1 calc R
C12 C 0.70521(18) 0.63350(19) 0.18137(16) 0.0430(9) Uani 1 1 d U
H12 H 0.6937 0.6554 0.1344 0.052 Uiso 1 1 calc R
C13 C 0.65393(17) 0.58812(19) 0.19467(15) 0.0382(8) Uani 1 1 d U
H13 H 0.6046 0.5829 0.1572 0.046 Uiso 1 1 calc R
C14 C 0.67063(16) 0.54929(17) 0.26055(15) 0.0298(7) Uani 1 1 d U
C15 C 0.60440(15) 0.51523(17) 0.27368(15) 0.0303(7) Uani 1 1 d U
H15 H 0.6253 0.4811 0.3179 0.036 Uiso 1 1 calc R
C16 C 0.54995(16) 0.46629(19) 0.21028(15) 0.0413(8) Uani 1 1 d U
H16A H 0.5244 0.4999 0.1677 0.062 Uiso 1 1 calc R
H16B H 0.5123 0.4420 0.2249 0.062 Uiso 1 1 calc R
H16C H 0.5783 0.4257 0.1976 0.062 Uiso 1 1 calc R
C17 C 0.56136(17) 0.58276(19) 0.29065(17) 0.0451(9) Uani 1 1 d U
H17A H 0.5967 0.6144 0.3307 0.068 Uiso 1 1 calc R
H17B H 0.5223 0.5616 0.3051 0.068 Uiso 1 1 calc R
H17C H 0.5376 0.6153 0.2470 0.068 Uiso 1 1 calc R
C18 C 0.86547(16) 0.63712(18) 0.36850(15) 0.0335(8) Uani 1 1 d U
H18 H 0.8916 0.5906 0.3980 0.040 Uiso 1 1 calc R
C19 C 0.8417(2) 0.6899(2) 0.41709(19) 0.0670(12) Uani 1 1 d U
H19A H 0.8223 0.7392 0.3917 0.101 Uiso 1 1 calc R
H19B H 0.8853 0.7002 0.4629 0.101 Uiso 1 1 calc R
H19C H 0.8020 0.6641 0.4279 0.101 Uiso 1 1 calc R
C20 C 0.92173(18) 0.6814(2) 0.34906(18) 0.0564(10) Uani 1 1 d U
H20A H 0.9340 0.6514 0.3135 0.085 Uiso 1 1 calc R
H20B H 0.9678 0.6899 0.3932 0.085 Uiso 1 1 calc R
H20C H 0.9002 0.7318 0.3277 0.085 Uiso 1 1 calc R
C21 C 0.83733(14) 0.31770(17) 0.50752(15) 0.0252(7) Uani 1 1 d U
C22 C 0.84796(16) 0.24375(18) 0.48133(15) 0.0332(7) Uani 1 1 d U
C23 C 0.85561(19) 0.17783(19) 0.52451(17) 0.0484(9) Uani 1 1 d U
H23 H 0.8623 0.1285 0.5064 0.058 Uiso 1 1 calc R
C24 C 0.8537(2) 0.1821(2) 0.59279(18) 0.0570(10) Uani 1 1 d U
H24 H 0.8572 0.1362 0.6206 0.068 Uiso 1 1 calc R
C25 C 0.84666(19) 0.2539(2) 0.61985(16) 0.0449(9) Uani 1 1 d U
H25 H 0.8477 0.2573 0.6678 0.054 Uiso 1 1 calc R
C26 C 0.83810(16) 0.32146(17) 0.57930(15) 0.0294(7) Uani 1 1 d U
C27 C 0.83803(16) 0.39890(17) 0.61547(14) 0.0320(7) Uani 1 1 d U
H27 H 0.8194 0.4393 0.5761 0.038 Uiso 1 1 calc R
C28 C 0.91893(17) 0.42065(19) 0.66637(15) 0.0434(9) Uani 1 1 d U
H28A H 0.9382 0.3829 0.7065 0.065 Uiso 1 1 calc R
H28B H 0.9194 0.4729 0.6864 0.065 Uiso 1 1 calc R
H28C H 0.9510 0.4201 0.6388 0.065 Uiso 1 1 calc R
C29 C 0.78761(18) 0.4020(2) 0.65799(16) 0.0488(9) Uani 1 1 d U
H29A H 0.7365 0.3849 0.6263 0.073 Uiso 1 1 calc R
H29B H 0.7858 0.4555 0.6743 0.073 Uiso 1 1 calc R
H29C H 0.8082 0.3675 0.7006 0.073 Uiso 1 1 calc R
C30 C 0.85868(18) 0.23727(19) 0.41059(16) 0.0395(8) Uani 1 1 d U
H30 H 0.8385 0.2861 0.3821 0.047 Uiso 1 1 calc R
C31 C 0.94359(19) 0.2334(2) 0.4278(2) 0.0629(11) Uani 1 1 d U
H31A H 0.9690 0.2788 0.4572 0.094 Uiso 1 1 calc R
H31B H 0.9510 0.2334 0.3820 0.094 Uiso 1 1 calc R
H31C H 0.9649 0.1856 0.4552 0.094 Uiso 1 1 calc R
C32 C 0.8166(2) 0.1696(2) 0.36347(18) 0.0698(12) Uani 1 1 d U
H32A H 0.8365 0.1206 0.3892 0.105 Uiso 1 1 calc R
H32B H 0.8231 0.1704 0.3173 0.105 Uiso 1 1 calc R
H32C H 0.7627 0.1739 0.3533 0.105 Uiso 1 1 calc R
C33 C 0.69541(15) 0.35037(17) 0.32040(15) 0.0262(7) Uani 1 1 d U
C34 C 0.64246(18) 0.29278(19) 0.31731(17) 0.0431(8) Uani 1 1 d U
H34 H 0.6254 0.2901 0.3557 0.052 Uiso 1 1 calc R
C35 C 0.6142(2) 0.2398(2) 0.26021(18) 0.0519(9) Uani 1 1 d U
H35 H 0.5779 0.2023 0.2597 0.062 Uiso 1 1 calc R
C36 C 0.6386(2) 0.2415(2) 0.20441(18) 0.0523(10) Uani 1 1 d U
H36 H 0.6216 0.2033 0.1669 0.063 Uiso 1 1 calc R
C37 C 0.68754(18) 0.2989(2) 0.20323(17) 0.0453(9) Uani 1 1 d U
H37 H 0.7030 0.3019 0.1638 0.054 Uiso 1 1 calc R
C38 C 0.71448(16) 0.35295(19) 0.26014(15) 0.0344(8) Uani 1 1 d U
H38 H 0.7472 0.3932 0.2577 0.041 Uiso 1 1 calc R
C39 C 0.67575(15) 0.42597(18) 0.44899(14) 0.0274(7) Uani 1 1 d U
C40 C 0.65557(16) 0.35898(19) 0.47681(15) 0.0338(8) Uani 1 1 d U
H40 H 0.6744 0.3101 0.4693 0.041 Uiso 1 1 calc R
C41 C 0.60952(17) 0.3607(2) 0.51462(16) 0.0450(9) Uani 1 1 d U
H41 H 0.5956 0.3135 0.5308 0.054 Uiso 1 1 calc R
C42 C 0.58389(17) 0.4308(2) 0.52879(17) 0.0490(9) Uani 1 1 d U
H42 H 0.5527 0.4325 0.5553 0.059 Uiso 1 1 calc R
C43 C 0.60388(17) 0.4986(2) 0.50419(16) 0.0451(9) Uani 1 1 d U
H43 H 0.5873 0.5474 0.5148 0.054 Uiso 1 1 calc R
C44 C 0.64849(15) 0.49613(18) 0.46375(15) 0.0323(7) Uani 1 1 d U
H44 H 0.6604 0.5434 0.4460 0.039 Uiso 1 1 calc R
C51 C 0.6273(3) 0.9991(3) 0.4987(2) 0.0863(13) Uani 1 1 d U
H51A H 0.5765 0.9752 0.4764 0.104 Uiso 1 1 calc R
H51B H 0.6597 0.9661 0.5400 0.104 Uiso 1 1 calc R
C52 C 0.6226(4) 1.0733(4) 0.5228(3) 0.1389(19) Uani 1 1 d U
H52A H 0.6667 1.0840 0.5690 0.167 Uiso 1 1 calc R
H52B H 0.5761 1.0787 0.5320 0.167 Uiso 1 1 calc R
C53 C 0.6209(4) 1.1281(3) 0.4658(3) 0.1315(19) Uani 1 1 d U
H53A H 0.5687 1.1459 0.4365 0.158 Uiso 1 1 calc R
H53B H 0.6530 1.1740 0.4876 0.158 Uiso 1 1 calc R
C54 C 0.6501(3) 1.0842(3) 0.4209(2) 0.0861(13) Uani 1 1 d U
H54A H 0.6145 1.0868 0.3689 0.103 Uiso 1 1 calc R
H54B H 0.6993 1.1059 0.4255 0.103 Uiso 1 1 calc R
C55 C 0.5695(2) 0.8156(3) 0.3994(2) 0.0853(14) Uani 1 1 d U
H55A H 0.5450 0.7851 0.3538 0.102 Uiso 1 1 calc R
H55B H 0.5574 0.8714 0.3885 0.102 Uiso 1 1 calc R
C56 C 0.5445(3) 0.7877(3) 0.4574(3) 0.1001(15) Uani 1 1 d U
H56A H 0.5517 0.8286 0.4946 0.120 Uiso 1 1 calc R
H56B H 0.4908 0.7718 0.4359 0.120 Uiso 1 1 calc R
C57 C 0.5928(3) 0.7224(3) 0.4884(3) 0.0921(14) Uani 1 1 d U
H57A H 0.5696 0.6738 0.4623 0.111 Uiso 1 1 calc R
H57B H 0.6027 0.7164 0.5408 0.111 Uiso 1 1 calc R
C58 C 0.6641(2) 0.7402(2) 0.4794(2) 0.0655(11) Uani 1 1 d U
H58A H 0.7048 0.7540 0.5272 0.079 Uiso 1 1 calc R
H58B H 0.6806 0.6943 0.4595 0.079 Uiso 1 1 calc R
C59 C 0.6225(2) 0.9391(2) 0.23185(19) 0.0629(10) Uani 1 1 d U
H59A H 0.6606 0.9608 0.2154 0.075 Uiso 1 1 calc R
H59B H 0.5989 0.9827 0.2475 0.075 Uiso 1 1 calc R
C60 C 0.5631(2) 0.8932(3) 0.17063(19) 0.0734(12) Uani 1 1 d U
H60A H 0.5117 0.9101 0.1636 0.088 Uiso 1 1 calc R
H60B H 0.5693 0.9003 0.1241 0.088 Uiso 1 1 calc R
C61 C 0.5759(2) 0.8100(3) 0.1947(2) 0.0809(13) Uani 1 1 d U
H61A H 0.5360 0.7915 0.2100 0.097 Uiso 1 1 calc R
H61B H 0.5767 0.7761 0.1549 0.097 Uiso 1 1 calc R
C62 C 0.6507(2) 0.8104(3) 0.2575(2) 0.0714(12) Uani 1 1 d U
H62A H 0.6535 0.7687 0.2928 0.086 Uiso 1 1 calc R
H62B H 0.6918 0.8024 0.2405 0.086 Uiso 1 1 calc R
C63 C 0.8311(2) 0.9641(2) 0.5880(2) 0.0732(12) Uani 1 1 d U
H63A H 0.7889 0.9820 0.6001 0.088 Uiso 1 1 calc R
H63B H 0.8434 1.0063 0.5607 0.088 Uiso 1 1 calc R
C64 C 0.89751(19) 0.94656(19) 0.65562(18) 0.0493(9) Uani 1 1 d U
H64A H 0.8836 0.9447 0.6982 0.059 Uiso 1 1 calc R
H64B H 0.9374 0.9864 0.6648 0.059 Uiso 1 1 calc R
C65 C 0.92407(18) 0.8676(2) 0.64187(18) 0.0498(9) Uani 1 1 d U
H65A H 0.9625 0.8727 0.6210 0.060 Uiso 1 1 calc R
H65B H 0.9453 0.8364 0.6874 0.060 Uiso 1 1 calc R
C66 C 0.85224(18) 0.83172(18) 0.58750(16) 0.0417(8) Uani 1 1 d U
H66A H 0.8635 0.7929 0.5566 0.050 Uiso 1 1 calc R
H66B H 0.8240 0.8056 0.6130 0.050 Uiso 1 1 calc R
C67 C 0.9059(2) 0.9156(3) 0.4423(2) 0.0763(12) Uani 1 1 d U
H67A H 0.9100 0.8617 0.4611 0.092 Uiso 1 1 calc R
H67B H 0.9239 0.9518 0.4845 0.092 Uiso 1 1 calc R
C68 C 0.9515(2) 0.9246(3) 0.3991(2) 0.0752(12) Uani 1 1 d U
H68A H 0.9586 0.8738 0.3792 0.090 Uiso 1 1 calc R
H68B H 1.0017 0.9468 0.4293 0.090 Uiso 1 1 calc R
C69 C 0.90737(19) 0.9788(2) 0.33913(19) 0.0555(10) Uani 1 1 d U
H69A H 0.9170 0.9691 0.2947 0.067 Uiso 1 1 calc R
H69B H 0.9193 1.0338 0.3543 0.067 Uiso 1 1 calc R
C70 C 0.82730(18) 0.9590(2) 0.32649(16) 0.0466(9) Uani 1 1 d U
H70A H 0.7945 1.0056 0.3095 0.056 Uiso 1 1 calc R
H70B H 0.8074 0.9176 0.2891 0.056 Uiso 1 1 calc R
Si Si 0.74362(4) 0.41874(5) 0.40168(4) 0.0232(2) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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 N3 118.00(9) . .
N1 Mg N4 118.32(9) . .
N1 Mg C1 102.41(10) . 3_766
N3 Mg N4 76.74(9) . .
N3 Mg C1 116.18(10) . 3_766
N4 Mg C1 124.85(9) . 3_766
O1 Na O2 96.31(10) . .
O1 Na O3 102.92(9) . .
O1 Na O4 90.74(9) . .
O1 Na O5 118.73(11) . .
O2 Na O3 85.07(9) . .
O2 Na O4 93.01(8) . .
O2 Na O5 144.95(11) . .
O3 Na O4 166.33(10) . .
O3 Na O5 87.32(9) . .
O4 Na O5 86.53(8) . .
Mg N1 C1 124.97(18) . .
Mg N1 C7 125.35(18) . .
C1 N1 C7 107.9(2) . .
C1 N2 C2 111.1(2) . .
C1 N2 C8 124.6(2) . .
C2 N2 C8 124.2(2) . .
Mg N3 C21 139.73(17) . .
Mg N3 Si 94.54(10) . .
C21 N3 Si 125.56(18) . .
Mg N4 C9 131.46(18) . .
Mg N4 Si 89.54(9) . .
C9 N4 Si 133.43(18) . .
Na O1 C51 122.9(2) . .
Na O1 C54 129.0(3) . .
C51 O1 C54 107.8(3) . .
Na O2 C55 117.4(2) . .
Na O2 C58 132.3(2) . .
C55 O2 C58 107.6(3) . .
Na O3 C59 132.4(2) . .
Na O3 C62 121.3(2) . .
C59 O3 C62 106.1(3) . .
Na O4 C63 120.62(19) . .
Na O4 C66 131.65(18) . .
C63 O4 C66 107.5(2) . .
Na O5 C67 125.4(2) . .
Na O5 C70 125.33(18) . .
C67 O5 C70 108.6(2) . .
Mg C1 N1 129.24(19) 3_766 .
Mg C1 N2 123.14(18) 3_766 .
N1 C1 N2 106.9(2) . .
N2 C2 C3 132.0(3) . .
N2 C2 C7 104.4(2) . .
C3 C2 C7 123.5(3) . .
C2 C3 H3 122.1 . .
C2 C3 C4 115.9(3) . .
H3 C3 C4 122.1 . .
C3 C4 H4 119.0 . .
C3 C4 C5 121.9(3) . .
H4 C4 C5 119.0 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.1(3) . .
H5 C5 C6 119.4 . .
C5 C6 H6 121.2 . .
C5 C6 C7 117.7(3) . .
H6 C6 C7 121.2 . .
N1 C7 C2 109.7(2) . .
N1 C7 C6 130.4(2) . .
C2 C7 C6 119.8(3) . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C10 119.5(2) . .
N4 C9 C14 125.8(3) . .
C10 C9 C14 114.7(2) . .
C9 C10 C11 120.9(3) . .
C9 C10 C18 121.1(2) . .
C11 C10 C18 117.8(3) . .
C10 C11 H11 119.1 . .
C10 C11 C12 121.8(3) . .
H11 C11 C12 119.1 . .
C11 C12 H12 121.0 . .
C11 C12 C13 117.9(3) . .
H12 C12 C13 121.0 . .
C12 C13 H13 118.5 . .
C12 C13 C14 123.0(3) . .
H13 C13 C14 118.5 . .
C9 C14 C13 119.9(3) . .
C9 C14 C15 122.5(2) . .
C13 C14 C15 117.0(2) . .
C14 C15 H15 107.9 . .
C14 C15 C16 114.5(2) . .
C14 C15 C17 108.4(2) . .
H15 C15 C16 107.9 . .
H15 C15 C17 107.9 . .
C16 C15 C17 110.0(2) . .
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 . .
C10 C18 H18 108.0 . .
C10 C18 C19 108.2(3) . .
C10 C18 C20 116.9(2) . .
H18 C18 C19 108.0 . .
H18 C18 C20 108.0 . .
C19 C18 C20 107.4(3) . .
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 . .
N3 C21 C22 120.8(2) . .
N3 C21 C26 121.5(3) . .
C22 C21 C26 117.7(3) . .
C21 C22 C23 119.6(3) . .
C21 C22 C30 120.3(3) . .
C23 C22 C30 119.9(3) . .
C22 C23 H23 119.0 . .
C22 C23 C24 122.0(3) . .
H23 C23 C24 119.0 . .
C23 C24 H24 120.6 . .
C23 C24 C25 118.8(3) . .
H24 C24 C25 120.6 . .
C24 C25 H25 119.1 . .
C24 C25 C26 121.9(3) . .
H25 C25 C26 119.1 . .
C21 C26 C25 119.9(3) . .
C21 C26 C27 121.1(3) . .
C25 C26 C27 118.6(3) . .
C26 C27 H27 107.6 . .
C26 C27 C28 109.5(2) . .
C26 C27 C29 114.7(3) . .
H27 C27 C28 107.6 . .
H27 C27 C29 107.6 . .
C28 C27 C29 109.4(2) . .
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 . .
C22 C30 H30 107.5 . .
C22 C30 C31 109.2(2) . .
C22 C30 C32 113.4(3) . .
H30 C30 C31 107.5 . .
H30 C30 C32 107.5 . .
C31 C30 C32 111.5(3) . .
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 . .
C34 C33 C38 115.2(3) . .
C34 C33 Si 124.5(2) . .
C38 C33 Si 120.3(2) . .
C33 C34 H34 118.8 . .
C33 C34 C35 122.4(3) . .
H34 C34 C35 118.8 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.2(3) . .
H35 C35 C36 119.9 . .
C35 C36 H36 120.2 . .
C35 C36 C37 119.5(3) . .
H36 C36 C37 120.2 . .
C36 C37 H37 120.1 . .
C36 C37 C38 119.8(3) . .
H37 C37 C38 120.1 . .
C33 C38 C37 122.7(3) . .
C33 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
C40 C39 C44 115.9(3) . .
C40 C39 Si 120.1(2) . .
C44 C39 Si 123.8(2) . .
C39 C40 H40 118.5 . .
C39 C40 C41 123.0(3) . .
H40 C40 C41 118.5 . .
C40 C41 H41 120.1 . .
C40 C41 C42 119.8(3) . .
H41 C41 C42 120.1 . .
C41 C42 H42 120.3 . .
C41 C42 C43 119.4(3) . .
H42 C42 C43 120.3 . .
C42 C43 H43 119.8 . .
C42 C43 C44 120.4(3) . .
H43 C43 C44 119.8 . .
C39 C44 C43 121.5(3) . .
C39 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
O1 C51 H51A 110.3 . .
O1 C51 H51B 110.3 . .
O1 C51 C52 107.3(4) . .
H51A C51 H51B 108.5 . .
H51A C51 C52 110.3 . .
H51B C51 C52 110.3 . .
C51 C52 H52A 110.2 . .
C51 C52 H52B 110.2 . .
C51 C52 C53 107.7(5) . .
H52A C52 H52B 108.5 . .
H52A C52 C53 110.2 . .
H52B C52 C53 110.2 . .
C52 C53 H53A 110.8 . .
C52 C53 H53B 110.8 . .
C52 C53 C54 104.8(5) . .
H53A C53 H53B 108.9 . .
H53A C53 C54 110.8 . .
H53B C53 C54 110.8 . .
O1 C54 C53 107.4(4) . .
O1 C54 H54A 110.2 . .
O1 C54 H54B 110.2 . .
C53 C54 H54A 110.2 . .
C53 C54 H54B 110.2 . .
H54A C54 H54B 108.5 . .
O2 C55 H55A 111.0 . .
O2 C55 H55B 111.0 . .
O2 C55 C56 104.0(3) . .
H55A C55 H55B 109.0 . .
H55A C55 C56 111.0 . .
H55B C55 C56 111.0 . .
C55 C56 H56A 111.1 . .
C55 C56 H56B 111.1 . .
C55 C56 C57 103.1(4) . .
H56A C56 H56B 109.1 . .
H56A C56 C57 111.1 . .
H56B C56 C57 111.1 . .
C56 C57 H57A 110.7 . .
C56 C57 H57B 110.7 . .
C56 C57 C58 105.1(4) . .
H57A C57 H57B 108.8 . .
H57A C57 C58 110.7 . .
H57B C57 C58 110.7 . .
O2 C58 C57 107.4(3) . .
O2 C58 H58A 110.2 . .
O2 C58 H58B 110.2 . .
C57 C58 H58A 110.2 . .
C57 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
O3 C59 H59A 110.5 . .
O3 C59 H59B 110.5 . .
O3 C59 C60 106.2(3) . .
H59A C59 H59B 108.7 . .
H59A C59 C60 110.5 . .
H59B C59 C60 110.5 . .
C59 C60 H60A 110.7 . .
C59 C60 H60B 110.7 . .
C59 C60 C61 105.3(3) . .
H60A C60 H60B 108.8 . .
H60A C60 C61 110.7 . .
H60B C60 C61 110.7 . .
C60 C61 H61A 110.9 . .
C60 C61 H61B 110.9 . .
C60 C61 C62 104.2(3) . .
H61A C61 H61B 108.9 . .
H61A C61 C62 110.9 . .
H61B C61 C62 110.9 . .
O3 C62 C61 105.5(3) . .
O3 C62 H62A 110.6 . .
O3 C62 H62B 110.6 . .
C61 C62 H62A 110.6 . .
C61 C62 H62B 110.6 . .
H62A C62 H62B 108.8 . .
O4 C63 H63A 109.8 . .
O4 C63 H63B 109.8 . .
O4 C63 C64 109.2(3) . .
H63A C63 H63B 108.3 . .
H63A C63 C64 109.8 . .
H63B C63 C64 109.8 . .
C63 C64 H64A 110.8 . .
C63 C64 H64B 110.8 . .
C63 C64 C65 104.5(3) . .
H64A C64 H64B 108.9 . .
H64A C64 C65 110.8 . .
H64B C64 C65 110.8 . .
C64 C65 H65A 111.3 . .
C64 C65 H65B 111.3 . .
C64 C65 C66 102.4(3) . .
H65A C65 H65B 109.2 . .
H65A C65 C66 111.3 . .
H65B C65 C66 111.3 . .
O4 C66 C65 105.3(3) . .
O4 C66 H66A 110.7 . .
O4 C66 H66B 110.7 . .
C65 C66 H66A 110.7 . .
C65 C66 H66B 110.7 . .
H66A C66 H66B 108.8 . .
O5 C67 H67A 110.2 . .
O5 C67 H67B 110.2 . .
O5 C67 C68 107.5(3) . .
H67A C67 H67B 108.5 . .
H67A C67 C68 110.2 . .
H67B C67 C68 110.2 . .
C67 C68 H68A 110.8 . .
C67 C68 H68B 110.8 . .
C67 C68 C69 104.6(3) . .
H68A C68 H68B 108.9 . .
H68A C68 C69 110.8 . .
H68B C68 C69 110.8 . .
C68 C69 H69A 111.3 . .
C68 C69 H69B 111.3 . .
C68 C69 C70 102.4(3) . .
H69A C69 H69B 109.2 . .
H69A C69 C70 111.3 . .
H69B C69 C70 111.3 . .
O5 C70 C69 106.2(2) . .
O5 C70 H70A 110.5 . .
O5 C70 H70B 110.5 . .
C69 C70 H70A 110.5 . .
C69 C70 H70B 110.5 . .
H70A C70 H70B 108.7 . .
N3 Si N4 99.16(11) . .
N3 Si C33 114.20(12) . .
N3 Si C39 107.60(11) . .
N4 Si C33 113.33(12) . .
N4 Si C39 117.48(13) . .
C33 Si C39 105.22(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg N1 2.091(2) .
Mg N3 2.028(2) .
Mg N4 2.160(2) .
Mg C1 2.233(3) 3_766
Na O1 2.350(3) .
Na O2 2.326(3) .
Na O3 2.391(2) .
Na O4 2.366(2) .
Na O5 2.310(2) .
N1 C1 1.362(3) .
N1 C7 1.389(3) .
N2 C1 1.380(3) .
N2 C2 1.380(3) .
N2 C8 1.449(3) .
N3 C21 1.410(3) .
N3 Si 1.701(2) .
N4 C9 1.385(3) .
N4 Si 1.717(2) .
O1 C51 1.422(4) .
O1 C54 1.422(5) .
O2 C55 1.426(4) .
O2 C58 1.405(4) .
O3 C59 1.427(4) .
O3 C62 1.429(4) .
O4 C63 1.426(4) .
O4 C66 1.437(3) .
O5 C67 1.428(4) .
O5 C70 1.430(3) .
C1 Mg 2.233(3) 3_766
C2 C3 1.393(4) .
C2 C7 1.390(4) .
C3 H3 0.950 .
C3 C4 1.393(4) .
C4 H4 0.950 .
C4 C5 1.395(4) .
C5 H5 0.950 .
C5 C6 1.398(4) .
C6 H6 0.950 .
C6 C7 1.397(4) .
C8 H8A 0.980 .
C8 H8B 0.980 .
C8 H8C 0.980 .
C9 C10 1.441(4) .
C9 C14 1.442(4) .
C10 C11 1.391(4) .
C10 C18 1.514(4) .
C11 H11 0.950 .
C11 C12 1.383(4) .
C12 H12 0.950 .
C12 C13 1.368(4) .
C13 H13 0.950 .
C13 C14 1.391(4) .
C14 C15 1.523(4) .
C15 H15 1.000 .
C15 C16 1.531(4) .
C15 C17 1.541(4) .
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 1.527(4) .
C18 C20 1.500(4) .
C19 H19A 0.980 .
C19 H19B 0.980 .
C19 H19C 0.980 .
C20 H20A 0.980 .
C20 H20B 0.980 .
C20 H20C 0.980 .
C21 C22 1.418(4) .
C21 C26 1.428(4) .
C22 C23 1.393(4) .
C22 C30 1.511(4) .
C23 H23 0.950 .
C23 C24 1.380(4) .
C24 H24 0.950 .
C24 C25 1.373(5) .
C25 H25 0.950 .
C25 C26 1.385(4) .
C26 C27 1.512(4) .
C27 H27 1.000 .
C27 C28 1.530(4) .
C27 C29 1.529(4) .
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 1.537(4) .
C30 C32 1.510(4) .
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 C34 1.406(4) .
C33 C38 1.393(4) .
C33 Si 1.913(3) .
C34 H34 0.950 .
C34 C35 1.386(4) .
C35 H35 0.950 .
C35 C36 1.372(5) .
C36 H36 0.950 .
C36 C37 1.373(5) .
C37 H37 0.950 .
C37 C38 1.394(4) .
C38 H38 0.950 .
C39 C40 1.398(4) .
C39 C44 1.392(4) .
C39 Si 1.904(3) .
C40 H40 0.950 .
C40 C41 1.379(4) .
C41 H41 0.950 .
C41 C42 1.373(5) .
C42 H42 0.950 .
C42 C43 1.377(5) .
C43 H43 0.950 .
C43 C44 1.399(4) .
C44 H44 0.950 .
C51 H51A 0.990 .
C51 H51B 0.990 .
C51 C52 1.376(6) .
C52 H52A 0.990 .
C52 H52B 0.990 .
C52 C53 1.467(7) .
C53 H53A 0.990 .
C53 H53B 0.990 .
C53 C54 1.448(6) .
C54 H54A 0.990 .
C54 H54B 0.990 .
C55 H55A 0.990 .
C55 H55B 0.990 .
C55 C56 1.501(5) .
C56 H56A 0.990 .
C56 H56B 0.990 .
C56 C57 1.430(6) .
C57 H57A 0.990 .
C57 H57B 0.990 .
C57 C58 1.493(5) .
C58 H58A 0.990 .
C58 H58B 0.990 .
C59 H59A 0.990 .
C59 H59B 0.990 .
C59 C60 1.518(5) .
C60 H60A 0.990 .
C60 H60B 0.990 .
C60 C61 1.494(5) .
C61 H61A 0.990 .
C61 H61B 0.990 .
C61 C62 1.485(5) .
C62 H62A 0.990 .
C62 H62B 0.990 .
C63 H63A 0.990 .
C63 H63B 0.990 .
C63 C64 1.473(4) .
C64 H64A 0.990 .
C64 H64B 0.990 .
C64 C65 1.513(4) .
C65 H65A 0.990 .
C65 H65B 0.990 .
C65 C66 1.508(4) .
C66 H66A 0.990 .
C66 H66B 0.990 .
C67 H67A 0.990 .
C67 H67B 0.990 .
C67 C68 1.469(5) .
C68 H68A 0.990 .
C68 H68B 0.990 .
C68 C69 1.484(5) .
C69 H69A 0.990 .
C69 H69B 0.990 .
C69 C70 1.504(4) .
C70 H70A 0.990 .
C70 H70B 0.990 .
