#------------------------------------------------------------------------------
#$Date: 2019-01-16 01:03:25 +0200 (Wed, 16 Jan 2019) $
#$Revision: 213084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/28/7122840.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_7122840
loop_
_publ_author_name
'Gauld, Richard M.'
'Kennedy, Alan R.'
'McLellan, Ross'
'Barker, Jim'
'Reid, Jacqueline'
'Mulvey, Robert E.'
_publ_section_title
;
 Diverse outcomes of CO2 fixation using alkali metal amides including
 formation of a heterobimetallic lithium--sodium carbamato-anhydride via
 lithium--sodium bis-hexamethyldisilazide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08308H
_journal_year                    2019
_chemical_formula_moiety
;
C24 H54 Li N4 Na O8 Si4, 0.5(C4 H8 O), C1.75 H3.5 O0.5, 0.25(C)
;
_chemical_formula_sum            'C28 H62 Li N4 Na O9 Si4'
_chemical_formula_weight         741.10
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.116(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2504(11)
_cell_length_b                   13.1969(5)
_cell_length_c                   17.7522(8)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    123
_cell_measurement_theta_max      69.394
_cell_measurement_theta_min      3.975
_cell_volume                     4829.2(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        69.988
_diffrn_reflns_theta_max         69.988
_diffrn_reflns_theta_min         6.853
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2660
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5340
_reflns_number_total             6709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08308h2.cif
_cod_data_source_block           rmg2_099
_cod_database_code               7122840
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.738055
 0.261945
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Si2-C6 = Si2-C7 = Si2-C8
 1.85 with sigma of 0.01
 Si2A-C6A = Si2A-C7A = Si2A-C8A
 1.85 with sigma of 0.01
 O9-C28 = O9-C25 = O7-C20 = O7-C17 = O8A-C21A = O8A-C24A
 1.43 with sigma of 0.01
 O8-C21 = O8-C24 = O10-C32 = O10-C29 = O7A-C17A = O7A-C20A
 1.43 with sigma of 0.01
 C25-C26 = C26-C27 = C27-C28 = C17-C18 = C18-C19 = C19-C20
 1.53 with sigma of 0.01
 C21-C22 = C22-C23 = C23-C24 = C21A-C22A = C22A-C23A = C23A-C24A
 1.53 with sigma of 0.01
 C29-C30 = C30-C31 = C31-C32 = C17A-C18A = C18A-C19A = C19A-C20A
 1.53 with sigma of 0.01
 C20A-C17A = C18A-C20A = C24A-C22A = C21-C23 = O8-C23 = O8A-C22A
 2.35 with sigma of 0.02
 C21A-C24A
 2.25 with sigma of 0.02
 C23A-C21A = C24-C22
 2.3 with sigma of 0.02
4. Rigid bond restraints
 Si2, N2, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8A, C24A, C21A, C22A, C23A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O8, C24, C22, C21, C23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O7A, C17A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Si2 \\sim N2 \\sim C6 \\sim C7 \\sim C8: within 1.95A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O9 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O10 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O8A \\sim C24A \\sim C21A \\sim C22A \\sim C23A: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
O8 \\sim C24 \\sim C22 \\sim C21 \\sim C23: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01
O7A \\sim C17A \\sim C18A \\sim C19A \\sim C20A: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si2) = Uanis(Si2A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
6. Others
 Sof(Si2A)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=
 Sof(H7Ac)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=1-FVAR(1)
 Sof(Si2)=Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(C7)=Sof(H7a)=Sof(H7b)=
 Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=FVAR(1)
 Fixed Sof: O7(0.65) C17(0.65) H17a(0.65) H17b(0.65) C18(0.65) H18a(0.65)
 H18b(0.65) C19(0.65) H19a(0.65) H19b(0.65) C20(0.65) H20a(0.65) H20b(0.65)
 O8(0.5) C24(0.5) H24a(0.5) H24b(0.5) C22(0.5) H22a(0.5) H22b(0.5) C21(0.5)
 H21a(0.5) H21b(0.5) C23(0.5) H23a(0.5) H23b(0.5) O9(0.5) C25(0.5) H25a(0.5)
 H25b(0.5) C26(0.5) H26a(0.5) H26b(0.5) C27(0.5) H27a(0.5) H27b(0.5) C28(0.5)
 H28a(0.5) H28b(0.5) O10(0.5) C29(0.5) H29a(0.5) H29b(0.5) C30(0.5) H30a(0.5)
 H30b(0.5) C31(0.25) H31a(0.25) H31b(0.25) C32(0.5) H32a(0.5) H32b(0.5)
 O7A(0.35) C17A(0.35) H17c(0.35) H17d(0.35) C18A(0.35) H18c(0.35) H18d(0.35)
 C19A(0.35) H19c(0.35) H19d(0.35) C20A(0.35) H20c(0.35) H20d(0.35) O8A(0.5)
 C24A(0.5) H24c(0.5) H24d(0.5) C21A(0.5) H21c(0.5) H21d(0.5) C22A(0.5)
 H22c(0.5) H22d(0.5) C23A(0.5) H23c(0.5) H23d(0.5) C31A(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C24(H24a,
 H24b), C22(H22a,H22b), C21(H21a,H21b), C23(H23a,H23b), C25(H25a,H25b),
 C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b),
  C31(H31a,H31b), C32(H32a,H32b), C17A(H17c,H17d), C18A(H18c,H18d), C19A(H19c,
 H19d), C20A(H20c,H20d), C24A(H24c,H24d), C21A(H21c,H21d), C22A(H22c,H22d),
 C23A(H23c,H23d)
7.b Me refined with riding coordinates:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C8A(H8Aa,H8Ab,H8Ac),
 C7A(H7Aa,H7Ab,H7Ac), C6A(H6Aa,H6Ab,H6Ac)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4)
7.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c),
 C16(H16a,H16b,H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Na1 Na 0.500000 0.9523(4) 0.500000 0.0796(12) Uani 1 2 d S T P . .
Na2 Na 0.500000 0.4624(4) 0.000000 0.0582(9) Uani 1 2 d S T P A .
Li1 Li 0.5220(6) 0.6883(11) 0.2737(7) 0.062(3) Uani 1 1 d . . . . .
Si1 Si 0.35278(10) 0.4572(2) 0.18392(13) 0.0609(5) Uani 1 1 d . . . . .
Si2 Si 0.6372(9) 0.6767(11) 0.1009(10) 0.064(2) Uani 0.66(3) 1 d D U P A 1
Si3 Si 0.63275(10) 0.7349(2) 0.55997(12) 0.0658(6) Uani 1 1 d . . . . .
Si4 Si 0.41086(12) 0.9888(2) 0.17128(12) 0.0712(6) Uani 1 1 d . . . . .
O1 O 0.4684(3) 0.5720(4) 0.2359(3) 0.0621(12) Uani 1 1 d . . . . .
O2 O 0.4962(3) 0.5267(5) 0.1250(3) 0.0692(14) Uani 1 1 d . . . . .
O3 O 0.5654(2) 0.6573(5) 0.2017(3) 0.0655(13) Uani 1 1 d . . . . .
O4 O 0.5598(2) 0.7220(5) 0.3863(3) 0.0618(12) Uani 1 1 d . . . . .
O5 O 0.5132(3) 0.8818(6) 0.3810(3) 0.0772(16) Uani 1 1 d . . . . .
O6 O 0.4799(3) 0.8174(5) 0.2491(3) 0.0715(15) Uani 1 1 d . . . . .
N1 N 0.4096(2) 0.4635(5) 0.1421(3) 0.0456(10) Uani 1 1 d . . . . .
H1 H 0.406102 0.424281 0.100570 0.055 Uiso 1 1 calc R U . . .
N2 N 0.5781(3) 0.5877(6) 0.0960(4) 0.0592(15) Uani 1 1 d . U . . .
N3 N 0.5767(3) 0.8146(5) 0.4971(3) 0.0520(12) Uani 1 1 d . . . . .
N4 N 0.4523(3) 0.9701(5) 0.2715(3) 0.0521(12) Uani 1 1 d . . . . .
H4 H 0.453863 1.018649 0.306195 0.063 Uiso 1 1 calc R U . . .
C1 C 0.3199(4) 0.5838(9) 0.1914(6) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.354238 0.625668 0.229807 0.122 Uiso 1 1 calc R U . . .
H1B H 0.284212 0.576759 0.210659 0.122 Uiso 1 1 calc R U . . .
H1C H 0.303866 0.616215 0.137802 0.122 Uiso 1 1 calc R U . . .
C2 C 0.3859(5) 0.3922(8) 0.2833(6) 0.082(2) Uani 1 1 d . . . . .
H2A H 0.403280 0.325968 0.276648 0.123 Uiso 1 1 calc R U . . .
H2B H 0.351377 0.382749 0.304241 0.123 Uiso 1 1 calc R U . . .
H2C H 0.420704 0.433292 0.321639 0.123 Uiso 1 1 calc R U . . .
C3 C 0.2895(4) 0.3770(9) 0.1105(6) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.269506 0.413497 0.058986 0.126 Uiso 1 1 calc R U . . .
H3B H 0.256214 0.360832 0.132437 0.126 Uiso 1 1 calc R U . . .
H3C H 0.309083 0.314112 0.101244 0.126 Uiso 1 1 calc R U . . .
C4 C 0.4603(3) 0.5278(6) 0.1716(4) 0.0541(15) Uani 1 1 d . . . . .
C5 C 0.5471(3) 0.5943(7) 0.1483(4) 0.0592(17) Uani 1 1 d . . . . .
C6 C 0.6058(9) 0.8080(13) 0.0908(13) 0.080(4) Uani 0.66(3) 1 d D U P A 1
H6A H 0.640444 0.855515 0.093883 0.119 Uiso 0.66(3) 1 calc R U P A 1
H6B H 0.569628 0.815680 0.038372 0.119 Uiso 0.66(3) 1 calc R U P A 1
H6C H 0.590626 0.822218 0.134933 0.119 Uiso 0.66(3) 1 calc R U P A 1
C7 C 0.704(4) 0.661(5) 0.201(3) 0.085(5) Uani 0.66(3) 1 d D U P A 1
H7A H 0.738460 0.709840 0.206360 0.127 Uiso 0.66(3) 1 calc R U P A 1
H7B H 0.687522 0.672398 0.244400 0.127 Uiso 0.66(3) 1 calc R U P A 1
H7C H 0.721448 0.591934 0.205665 0.127 Uiso 0.66(3) 1 calc R U P A 1
C8 C 0.6606(11) 0.643(2) 0.0133(12) 0.094(5) Uani 0.66(3) 1 d D U P A 1
H8A H 0.694075 0.690417 0.011409 0.141 Uiso 0.66(3) 1 calc R U P A 1
H8B H 0.677469 0.574021 0.019936 0.141 Uiso 0.66(3) 1 calc R U P A 1
H8C H 0.622430 0.648347 -0.037491 0.141 Uiso 0.66(3) 1 calc R U P A 1
C9 C 0.5931(5) 0.6154(8) 0.5663(6) 0.081(2) Uani 1 1 d . . . . .
H9A H 0.559600 0.628229 0.588433 0.122 Uiso 1 1 calc R U . . .
H9B H 0.625418 0.568362 0.602025 0.122 Uiso 1 1 calc R U . . .
H9C H 0.573224 0.585742 0.511923 0.122 Uiso 1 1 calc R U . . .
C10 C 0.6616(4) 0.8048(10) 0.6577(5) 0.085(3) Uani 1 1 d . . . . .
H10A H 0.679219 0.870565 0.650465 0.127 Uiso 1 1 calc R U . . .
H10B H 0.695530 0.765462 0.698945 0.127 Uiso 1 1 calc R U . . .
H10C H 0.625280 0.815483 0.675285 0.127 Uiso 1 1 calc R U . . .
C11 C 0.7018(4) 0.7192(11) 0.5250(6) 0.093(3) Uani 1 1 d . . . . .
H11A H 0.688857 0.673452 0.478099 0.140 Uiso 1 1 calc R U . . .
H11B H 0.739289 0.690617 0.569236 0.140 Uiso 1 1 calc R U . . .
H11C H 0.713522 0.785349 0.509411 0.140 Uiso 1 1 calc R U . . .
C12 C 0.5495(3) 0.8010(6) 0.4151(4) 0.0542(15) Uani 1 1 d . . . . .
C13 C 0.4825(3) 0.8830(7) 0.2987(4) 0.0577(16) Uani 1 1 d . . . . .
C14 C 0.3421(5) 0.9010(13) 0.1316(7) 0.119(5) Uani 1 1 d . . . . .
H14A H 0.358316 0.831559 0.134122 0.178 Uiso 1 1 calc R U . . .
H14B H 0.315898 0.918478 0.075047 0.178 Uiso 1 1 calc R U . . .
H14C H 0.315351 0.906156 0.164469 0.178 Uiso 1 1 calc R U . . .
C15 C 0.4640(6) 0.9830(9) 0.1121(6) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.500701 1.029207 0.136051 0.133 Uiso 1 1 calc R U . . .
H15B H 0.439124 1.002933 0.055684 0.133 Uiso 1 1 calc R U . . .
H15C H 0.480075 0.913638 0.113205 0.133 Uiso 1 1 calc R U . . .
C16 C 0.3812(7) 1.1228(10) 0.1692(7) 0.107(4) Uani 1 1 d . . . . .
H16A H 0.349857 1.125622 0.195891 0.160 Uiso 1 1 calc R U . . .
H16B H 0.360187 1.145350 0.112631 0.160 Uiso 1 1 calc R U . . .
H16C H 0.417975 1.167284 0.197850 0.160 Uiso 1 1 calc R U . . .
O7 O 0.5686(6) 0.3218(10) 0.0465(7) 0.094(3) Uiso 0.65 1 d D . P A 1
C17 C 0.6186(13) 0.349(3) 0.1232(17) 0.207(16) Uiso 0.65 1 d D . P A 1
H17A H 0.602460 0.341445 0.167792 0.249 Uiso 0.65 1 calc R U P A 1
H17B H 0.632067 0.420247 0.121906 0.249 Uiso 0.65 1 calc R U P A 1
C18 C 0.6759(12) 0.278(2) 0.1367(16) 0.133(8) Uiso 0.65 1 d D . P A 1
H18A H 0.689179 0.243231 0.189969 0.160 Uiso 0.65 1 calc R U P A 1
H18B H 0.713581 0.314672 0.133327 0.160 Uiso 0.65 1 calc R U P A 1
C19 C 0.6476(12) 0.2024(19) 0.0660(13) 0.149(9) Uiso 0.65 1 d D . P A 1
H19A H 0.681589 0.176753 0.047494 0.179 Uiso 0.65 1 calc R U P A 1
H19B H 0.626647 0.144339 0.081665 0.179 Uiso 0.65 1 calc R U P A 1
C20 C 0.5977(8) 0.2672(15) 0.0003(10) 0.100(5) Uiso 0.65 1 d D . P A 1
H20A H 0.618946 0.313215 -0.026229 0.120 Uiso 0.65 1 calc R U P A 1
H20B H 0.565631 0.224515 -0.041641 0.120 Uiso 0.65 1 calc R U P A 1
O8 O 0.4422(8) 1.0864(14) 0.4797(10) 0.108(4) Uiso 0.5 1 d D U P B 1
C24 C 0.4190(12) 1.1483(19) 0.4099(12) 0.114(5) Uiso 0.5 1 d D U P B 1
H24A H 0.388832 1.110954 0.362304 0.137 Uiso 0.5 1 calc R U P B 1
H24B H 0.454953 1.176576 0.396474 0.137 Uiso 0.5 1 calc R U P B 1
C22 C 0.3665(11) 1.163(2) 0.4966(16) 0.134(5) Uiso 0.5 1 d D U P B 1
H22A H 0.346239 1.202555 0.528374 0.161 Uiso 0.5 1 calc R U P B 1
H22B H 0.337402 1.107013 0.468043 0.161 Uiso 0.5 1 calc R U P B 1
C21 C 0.4334(12) 1.126(2) 0.5491(11) 0.129(5) Uiso 0.5 1 d D U P B 1
H21A H 0.464052 1.181031 0.576377 0.154 Uiso 0.5 1 calc R U P B 1
H21B H 0.433112 1.073308 0.588745 0.154 Uiso 0.5 1 calc R U P B 1
C23 C 0.3840(14) 1.2307(17) 0.4377(16) 0.131(5) Uiso 0.5 1 d D U P B 1
H23A H 0.345249 1.256965 0.392860 0.157 Uiso 0.5 1 calc R U P B 1
H23B H 0.412975 1.287428 0.465578 0.157 Uiso 0.5 1 calc R U P B 1
O9 O 0.6310(7) 0.3153(13) 0.3198(9) 0.105(4) Uani 0.5 1 d D U P C 1
C25 C 0.5698(8) 0.3390(16) 0.3213(11) 0.096(5) Uani 0.5 1 d D U P C 1
H25A H 0.550446 0.278807 0.336754 0.115 Uiso 0.5 1 calc R U P C 1
H25B H 0.539988 0.362830 0.267240 0.115 Uiso 0.5 1 calc R U P C 1
C26 C 0.5819(11) 0.4223(15) 0.3843(11) 0.101(5) Uani 0.5 1 d D U P C 1
H26A H 0.591156 0.393898 0.439132 0.121 Uiso 0.5 1 calc R U P C 1
H26B H 0.544447 0.468967 0.370093 0.121 Uiso 0.5 1 calc R U P C 1
C27 C 0.6416(12) 0.4759(19) 0.3798(14) 0.120(6) Uani 0.5 1 d D U P C 1
H27A H 0.630083 0.544584 0.356342 0.144 Uiso 0.5 1 calc R U P C 1
H27B H 0.676090 0.481980 0.434639 0.144 Uiso 0.5 1 calc R U P C 1
C28 C 0.6641(11) 0.4095(15) 0.3252(16) 0.115(5) Uani 0.5 1 d D U P C 1
H28A H 0.652336 0.440511 0.270716 0.138 Uiso 0.5 1 calc R U P C 1
H28B H 0.711671 0.399619 0.349286 0.138 Uiso 0.5 1 calc R U P C 1
O10 O 0.6334(7) 1.0009(17) 0.2973(13) 0.134(6) Uani 0.5 1 d D U P D 1
C29 C 0.6639(11) 0.915(2) 0.346(2) 0.136(7) Uani 0.5 1 d D U P D 1
H29A H 0.639727 0.852879 0.319875 0.164 Uiso 0.5 1 calc R U P D 1
H29B H 0.661637 0.921530 0.400023 0.164 Uiso 0.5 1 calc R U P D 1
C30 C 0.7340(10) 0.903(3) 0.3552(15) 0.121(7) Uani 0.5 1 d D U P D 1
H30A H 0.764346 0.940253 0.402983 0.145 Uiso 0.5 1 calc R U P D 1
H30B H 0.747523 0.831641 0.356579 0.145 Uiso 0.5 1 calc R U P D 1
C31 C 0.7244(18) 0.955(3) 0.276(2) 0.110(8) Uani 0.25 1 d D U P D 1
H31A H 0.702006 0.910097 0.228787 0.132 Uiso 0.25 1 calc R U P D 1
H31B H 0.766341 0.977049 0.273559 0.132 Uiso 0.25 1 calc R U P D 1
C32 C 0.6823(11) 1.046(2) 0.277(2) 0.134(7) Uani 0.5 1 d D U P D 1
H32A H 0.707073 1.096253 0.317994 0.160 Uiso 0.5 1 calc R U P D 1
H32B H 0.664048 1.078896 0.222840 0.160 Uiso 0.5 1 calc R U P D 1
O7A O 0.5895(9) 0.3501(18) 0.0578(12) 0.086(4) Uiso 0.35 1 d D U P A 2
C17A C 0.6567(11) 0.366(2) 0.076(2) 0.096(5) Uiso 0.35 1 d D U P A 2
H17C H 0.680323 0.391507 0.131330 0.115 Uiso 0.35 1 calc R U P A 2
H17D H 0.664994 0.409450 0.035245 0.115 Uiso 0.35 1 calc R U P A 2
C18A C 0.6697(14) 0.254(2) 0.0662(18) 0.094(5) Uiso 0.35 1 d D U P A 2
H18C H 0.715238 0.238442 0.074023 0.112 Uiso 0.35 1 calc R U P A 2
H18D H 0.639155 0.222624 0.015370 0.112 Uiso 0.35 1 calc R U P A 2
C19A C 0.6533(12) 0.231(3) 0.1409(15) 0.097(5) Uiso 0.35 1 d D U P A 2
H19C H 0.684434 0.264591 0.190150 0.117 Uiso 0.35 1 calc R U P A 2
H19D H 0.652759 0.157628 0.150834 0.117 Uiso 0.35 1 calc R U P A 2
C20A C 0.5851(11) 0.278(2) 0.1162(16) 0.088(5) Uiso 0.35 1 d D U P A 2
H20C H 0.550563 0.226851 0.091115 0.106 Uiso 0.35 1 calc R U P A 2
H20D H 0.578535 0.310626 0.162540 0.106 Uiso 0.35 1 calc R U P A 2
Si2A Si 0.6416(18) 0.654(2) 0.106(2) 0.064(2) Uani 0.34(3) 1 d D . P A 2
C8A C 0.677(2) 0.594(4) 0.036(3) 0.094(5) Uani 0.34(3) 1 d D . P A 2
H8AA H 0.715723 0.631608 0.039460 0.141 Uiso 0.34(3) 1 calc R U P A 2
H8AB H 0.688091 0.523759 0.052290 0.141 Uiso 0.34(3) 1 calc R U P A 2
H8AC H 0.644766 0.596623 -0.019746 0.141 Uiso 0.34(3) 1 calc R U P A 2
C7A C 0.710(7) 0.648(11) 0.205(6) 0.085(5) Uani 0.34(3) 1 d D . P A 2
H7AA H 0.745493 0.691079 0.204030 0.127 Uiso 0.34(3) 1 calc R U P A 2
H7AB H 0.695337 0.672919 0.247836 0.127 Uiso 0.34(3) 1 calc R U P A 2
H7AC H 0.725053 0.578239 0.217338 0.127 Uiso 0.34(3) 1 calc R U P A 2
C6A C 0.602(2) 0.776(2) 0.066(3) 0.080(4) Uani 0.34(3) 1 d D . P A 2
H6AA H 0.634958 0.826254 0.067469 0.119 Uiso 0.34(3) 1 calc R U P A 2
H6AB H 0.571519 0.767406 0.009487 0.119 Uiso 0.34(3) 1 calc R U P A 2
H6AC H 0.578357 0.799749 0.099233 0.119 Uiso 0.34(3) 1 calc R U P A 2
O8A O 0.3956(11) 1.0473(17) 0.4407(15) 0.141(5) Uiso 0.5 1 d D U P B 2
C24A C 0.3829(16) 1.129(2) 0.3854(18) 0.150(6) Uiso 0.5 1 d D U P B 2
H24C H 0.372944 1.103158 0.329675 0.180 Uiso 0.5 1 calc R U P B 2
H24D H 0.421604 1.173360 0.400149 0.180 Uiso 0.5 1 calc R U P B 2
C21A C 0.3500(15) 1.059(2) 0.4779(19) 0.148(6) Uiso 0.5 1 d D U P B 2
H21C H 0.367114 1.031765 0.533847 0.178 Uiso 0.5 1 calc R U P B 2
H21D H 0.308840 1.024451 0.446172 0.178 Uiso 0.5 1 calc R U P B 2
C22A C 0.3395(17) 1.174(2) 0.4789(18) 0.161(7) Uiso 0.5 1 d D U P B 2
H22C H 0.378752 1.210314 0.514709 0.193 Uiso 0.5 1 calc R U P B 2
H22D H 0.301911 1.191751 0.493216 0.193 Uiso 0.5 1 calc R U P B 2
C23A C 0.3260(16) 1.189(3) 0.3884(19) 0.161(7) Uiso 0.5 1 d D U P B 2
H23C H 0.283938 1.159291 0.353051 0.194 Uiso 0.5 1 calc R U P B 2
H23D H 0.327910 1.261056 0.374341 0.194 Uiso 0.5 1 calc R U P B 2
C31A C 0.7364(14) 1.006(3) 0.3210(18) 0.059(6) Uiso 0.25 1 d . . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
O O 0.0492 0.0322 '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'
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'
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
O5 Na1 O5 134.8(4) . 2_656
O5 Na1 N3 92.6(2) 2_656 .
O5 Na1 N3 52.9(2) 2_656 2_656
O5 Na1 N3 52.9(2) . .
O5 Na1 N3 92.6(2) . 2_656
O5 Na1 C12 112.1(3) 2_656 .
O5 Na1 C12 26.5(2) 2_656 2_656
O5 Na1 C12 112.1(3) . 2_656
O5 Na1 C12 26.5(2) . .
O5 Na1 C21 140.7(4) 2_656 2_656
O5 Na1 C21 78.9(5) . 2_656
O5 Na1 C21 140.7(4) . .
O5 Na1 C21 78.9(5) 2_656 .
O5 Na1 O8A 99.3(6) . 2_656
O5 Na1 O8A 102.9(6) 2_656 2_656
O5 Na1 O8A 99.3(6) 2_656 .
O5 Na1 O8A 102.9(6) . .
N3 Na1 N3 87.0(3) . 2_656
N3 Na1 C12 84.7(2) . 2_656
N3 Na1 C12 27.34(17) 2_656 2_656
N3 Na1 C12 84.7(2) 2_656 .
N3 Na1 C12 27.34(17) . .
N3 Na1 C21 164.8(4) 2_656 2_656
N3 Na1 C21 97.6(6) 2_656 .
N3 Na1 C21 164.8(4) . .
N3 Na1 C21 97.6(6) . 2_656
C12 Na1 C12 94.9(3) . 2_656
C12 Na1 C21 167.2(4) . .
C12 Na1 C21 92.7(6) 2_656 .
C12 Na1 C21 92.7(6) . 2_656
C12 Na1 C21 167.2(4) 2_656 2_656
O8 Na1 O5 101.7(5) . 2_656
O8 Na1 O5 115.7(5) 2_656 2_656
O8 Na1 O5 101.7(5) 2_656 .
O8 Na1 O5 115.7(5) . .
O8 Na1 N3 103.5(5) . 2_656
O8 Na1 N3 103.5(5) 2_656 .
O8 Na1 N3 165.5(5) . .
O8 Na1 N3 165.5(5) 2_656 2_656
O8 Na1 C12 109.2(5) . 2_656
O8 Na1 C12 109.2(5) 2_656 .
O8 Na1 C12 142.2(5) 2_656 2_656
O8 Na1 C12 142.2(5) . .
O8 Na1 O8 68.2(10) 2_656 .
O8 Na1 C21 25.0(5) 2_656 2_656
O8 Na1 C21 69.8(8) 2_656 .
O8 Na1 C21 69.8(8) . 2_656
O8 Na1 C21 25.0(5) . .
O8 Na1 O8A 26.9(6) 2_656 2_656
O8 Na1 O8A 93.5(9) . 2_656
C21 Na1 C21 81.8(12) . 2_656
O8A Na1 N3 80.8(6) 2_656 .
O8A Na1 N3 152.6(6) . .
O8A Na1 C12 95.0(6) 2_656 .
O8A Na1 C12 126.2(6) . .
O8A Na1 O8A 119.7(11) 2_656 .
O2 Na2 O2 138.7(4) . 2_655
O2 Na2 N2 53.40(18) . .
O2 Na2 N2 97.8(2) . 2_655
O2 Na2 N2 97.8(2) 2_655 .
O2 Na2 N2 53.39(18) 2_655 2_655
O2 Na2 C5 26.82(19) . .
O2 Na2 C5 26.82(19) 2_655 2_655
O2 Na2 C5 118.9(3) . 2_655
O2 Na2 C5 118.9(3) 2_655 .
O2 Na2 C17 120.2(8) 2_655 .
O2 Na2 C17 80.6(6) . .
O2 Na2 C17 80.6(6) 2_655 2_655
O2 Na2 C17 120.2(8) . 2_655
N2 Na2 N2 98.6(4) . 2_655
N2 Na2 C5 26.64(17) 2_655 2_655
N2 Na2 C5 97.8(3) . 2_655
N2 Na2 C5 97.8(3) 2_655 .
N2 Na2 C5 26.64(17) . .
N2 Na2 C17 166.8(8) 2_655 .
N2 Na2 C17 166.8(8) . 2_655
N2 Na2 C17 69.8(6) 2_655 2_655
N2 Na2 C17 69.8(6) . .
C5 Na2 C5 109.0(3) . 2_655
C5 Na2 C17 145.3(9) 2_655 .
C5 Na2 C17 74.8(5) 2_655 2_655
C5 Na2 C17 145.3(9) . 2_655
C5 Na2 C17 74.8(5) . .
O7 Na2 O2 111.0(3) . 2_655
O7 Na2 O2 101.5(3) 2_655 2_655
O7 Na2 O2 101.5(3) . .
O7 Na2 O2 111.0(3) 2_655 .
O7 Na2 N2 160.5(3) 2_655 .
O7 Na2 N2 95.1(4) . .
O7 Na2 N2 95.1(4) 2_655 2_655
O7 Na2 N2 160.5(3) . 2_655
O7 Na2 C5 137.3(3) . 2_655
O7 Na2 C5 100.6(3) . .
O7 Na2 C5 137.3(3) 2_655 .
O7 Na2 C5 100.6(3) 2_655 2_655
O7 Na2 O7 75.5(7) 2_655 .
O7 Na2 C17 26.3(5) 2_655 2_655
O7 Na2 C17 97.7(8) 2_655 .
O7 Na2 C17 97.7(8) . 2_655
O7 Na2 C17 26.3(5) . .
O7 Na2 O7A 89.3(7) . 2_655
O7 Na2 O7A 13.8(6) 2_655 2_655
C17 Na2 C17 122.4(13) . 2_655
O7A Na2 O2 107.6(5) 2_655 .
O7A Na2 O2 97.9(5) . .
O7A Na2 N2 82.3(6) . .
O7A Na2 N2 161.0(5) 2_655 .
O7A Na2 C5 91.4(6) . .
O7A Na2 C5 134.3(5) 2_655 .
O1 Li1 O3 89.9(6) . .
O1 Li1 O4 121.9(7) . .
O1 Li1 O6 116.8(7) . .
O1 Li1 C4 21.4(3) . .
O1 Li1 C5 69.2(4) . .
O1 Li1 C12 130.3(6) . .
O3 Li1 O6 111.3(7) . .
O3 Li1 C4 69.6(4) . .
O3 Li1 C5 21.0(3) . .
O3 Li1 C12 136.2(7) . .
O4 Li1 O3 128.0(7) . .
O4 Li1 O6 91.0(6) . .
O4 Li1 C4 140.6(7) . .
O4 Li1 C5 143.1(7) . .
O4 Li1 C12 21.3(3) . .
O6 Li1 C4 116.7(6) . .
O6 Li1 C5 116.2(6) . .
O6 Li1 C12 69.7(4) . .
C5 Li1 C4 48.7(3) . .
C12 Li1 C4 151.7(5) . .
C12 Li1 C5 156.6(6) . .
N1 Si1 C1 111.6(4) . .
N1 Si1 C2 110.2(4) . .
N1 Si1 C3 102.5(4) . .
C1 Si1 C3 110.5(5) . .
C2 Si1 C1 112.2(5) . .
C2 Si1 C3 109.3(5) . .
N2 Si2 C6 112.1(11) . .
N2 Si2 C7 107(3) . .
N2 Si2 C8 104.0(10) . .
C6 Si2 C7 110(2) . .
C6 Si2 C8 110.7(11) . .
C7 Si2 C8 113(3) . .
N3 Si3 C9 108.9(4) . .
N3 Si3 C10 102.6(4) . .
N3 Si3 C11 110.1(4) . .
C9 Si3 C10 112.1(5) . .
C9 Si3 C11 113.6(6) . .
C10 Si3 C11 109.1(5) . .
N4 Si4 C14 111.0(4) . .
N4 Si4 C15 112.4(4) . .
N4 Si4 C16 101.9(4) . .
C14 Si4 C15 111.9(7) . .
C14 Si4 C16 110.5(7) . .
C15 Si4 C16 108.7(5) . .
C4 O1 Li1 124.2(6) . .
C4 O2 Na2 143.5(5) . .
C4 O2 C5 114.8(6) . .
C5 O2 Na2 101.2(4) . .
C5 O3 Li1 124.4(6) . .
C12 O4 Li1 124.0(6) . .
C12 O5 Na1 99.4(4) . .
C12 O5 C13 117.9(7) . .
C13 O5 Na1 139.0(5) . .
C13 O6 Li1 125.5(6) . .
Si1 N1 H1 119.5 . .
C4 N1 Si1 120.9(5) . .
C4 N1 H1 119.5 . .
Si2 N2 Na2 141.9(6) . .
C5 N2 Na2 96.1(4) . .
C5 N2 Si2 119.5(7) . .
C5 N2 Si2A 123.1(12) . .
Si2A N2 Na2 140.8(11) . .
Si3 N3 Na1 140.9(3) . .
C12 N3 Na1 94.9(4) . .
C12 N3 Si3 123.0(5) . .
Si4 N4 H4 119.6 . .
C13 N4 Si4 120.7(5) . .
C13 N4 H4 119.6 . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O1 C4 Li1 34.4(4) . .
O1 C4 O2 131.2(6) . .
O1 C4 N1 117.8(6) . .
O2 C4 Li1 98.5(5) . .
O2 C4 N1 110.8(6) . .
N1 C4 Li1 149.8(5) . .
Li1 C5 Na2 148.4(4) . .
O2 C5 Na2 52.0(3) . .
O2 C5 Li1 97.9(5) . .
O3 C5 Na2 172.0(6) . .
O3 C5 Li1 34.6(4) . .
O3 C5 O2 132.4(7) . .
O3 C5 N2 118.3(7) . .
N2 C5 Na2 57.3(4) . .
N2 C5 Li1 152.4(6) . .
N2 C5 O2 109.1(6) . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si3 C10 H10A 109.5 . .
Si3 C10 H10B 109.5 . .
Si3 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si3 C11 H11A 109.5 . .
Si3 C11 H11B 109.5 . .
Si3 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Li1 C12 Na1 145.5(4) . .
O4 C12 Na1 163.0(5) . .
O4 C12 Li1 34.6(4) . .
O4 C12 O5 132.0(6) . .
O4 C12 N3 118.8(7) . .
O5 C12 Na1 54.1(4) . .
O5 C12 Li1 97.4(5) . .
O5 C12 N3 109.2(6) . .
N3 C12 Na1 57.7(4) . .
N3 C12 Li1 153.3(6) . .
O6 C13 O5 129.4(8) . .
O6 C13 N4 118.2(6) . .
N4 C13 O5 112.4(7) . .
Si4 C14 H14A 109.5 . .
Si4 C14 H14B 109.5 . .
Si4 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si4 C15 H15A 109.5 . .
Si4 C15 H15B 109.5 . .
Si4 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si4 C16 H16A 109.5 . .
Si4 C16 H16B 109.5 . .
Si4 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 O7 Na2 107.7(15) . .
C20 O7 Na2 125.2(10) . .
C20 O7 C17 108.3(17) . .
Na2 C17 H17A 98.2 . .
Na2 C17 H17B 73.1 . .
O7 C17 Na2 46.0(10) . .
O7 C17 H17A 110.3 . .
O7 C17 H17B 110.3 . .
O7 C17 C18 107.3(19) . .
H17A C17 H17B 108.5 . .
C18 C17 Na2 147.6(19) . .
C18 C17 H17A 110.3 . .
C18 C17 H17B 110.3 . .
C17 C18 H18A 111.4 . .
C17 C18 H18B 111.4 . .
C17 C18 C19 102(2) . .
H18A C18 H18B 109.2 . .
C19 C18 H18A 111.4 . .
C19 C18 H18B 111.4 . .
C18 C19 H19A 111.3 . .
C18 C19 H19B 111.3 . .
H19A C19 H19B 109.2 . .
C20 C19 C18 102.5(18) . .
C20 C19 H19A 111.3 . .
C20 C19 H19B 111.3 . .
O7 C20 C19 101.6(15) . .
O7 C20 H20A 111.5 . .
O7 C20 H20B 111.5 . .
C19 C20 H20A 111.5 . .
C19 C20 H20B 111.5 . .
H20A C20 H20B 109.3 . .
C24 O8 Na1 128.8(13) . .
C24 O8 C21 115.2(15) . .
C21 O8 Na1 115.4(13) . .
O8 C24 H24A 111.6 . .
O8 C24 H24B 111.6 . .
O8 C24 C23 101.0(12) . .
H24A C24 H24B 109.4 . .
C23 C24 H24A 111.6 . .
C23 C24 H24B 111.6 . .
H22A C22 H22B 109.6 . .
C21 C22 H22A 111.9 . .
C21 C22 H22B 111.9 . .
C21 C22 C23 99.6(14) . .
C23 C22 H22A 111.9 . .
C23 C22 H22B 111.9 . .
Na1 C21 H21A 112.0 . .
Na1 C21 H21B 79.0 . .
O8 C21 Na1 39.6(9) . .
O8 C21 C22 90.6(16) . .
O8 C21 H21A 113.5 . .
O8 C21 H21B 113.5 . .
C22 C21 Na1 123.0(17) . .
C22 C21 H21A 113.5 . .
C22 C21 H21B 113.5 . .
H21A C21 H21B 110.8 . .
C24 C23 C22 95.7(12) . .
C24 C23 H23A 112.6 . .
C24 C23 H23B 112.6 . .
C22 C23 H23A 112.6 . .
C22 C23 H23B 112.6 . .
H23A C23 H23B 110.1 . .
C25 O9 C28 106.5(17) . .
O9 C25 H25A 110.6 . .
O9 C25 H25B 110.6 . .
O9 C25 C26 105.6(16) . .
H25A C25 H25B 108.7 . .
C26 C25 H25A 110.6 . .
C26 C25 H25B 110.6 . .
C25 C26 H26A 111.3 . .
C25 C26 H26B 111.3 . .
C25 C26 C27 102.3(18) . .
H26A C26 H26B 109.2 . .
C27 C26 H26A 111.3 . .
C27 C26 H26B 111.3 . .
C26 C27 H27A 110.7 . .
C26 C27 H27B 110.7 . .
H27A C27 H27B 108.8 . .
C28 C27 C26 105.4(19) . .
C28 C27 H27A 110.7 . .
C28 C27 H27B 110.7 . .
O9 C28 C27 105.0(19) . .
O9 C28 H28A 110.8 . .
O9 C28 H28B 110.8 . .
C27 C28 H28A 110.8 . .
C27 C28 H28B 110.8 . .
H28A C28 H28B 108.8 . .
C32 O10 C29 104.6(17) . .
O10 C29 H29A 109.1 . .
O10 C29 H29B 109.1 . .
O10 C29 C30 112.6(17) . .
H29A C29 H29B 107.8 . .
C30 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C29 C30 H30A 112.9 . .
C29 C30 H30B 112.9 . .
H30A C30 H30B 110.3 . .
C31 C30 C29 94.1(17) . .
C31 C30 H30A 112.9 . .
C31 C30 H30B 112.9 . .
C30 C31 H31A 111.3 . .
C30 C31 H31B 111.3 . .
C30 C31 C32 102(2) . .
H31A C31 H31B 109.2 . .
C32 C31 H31A 111.3 . .
C32 C31 H31B 111.3 . .
O10 C32 C31 102(2) . .
O10 C32 H32A 111.3 . .
O10 C32 H32B 111.3 . .
C31 C32 H32A 111.3 . .
C31 C32 H32B 111.3 . .
H32A C32 H32B 109.2 . .
C17A O7A Na2 130.1(16) . .
C17A O7A C20A 106.7(15) . .
C20A O7A Na2 116.8(13) . .
O7A C17A H17C 113.0 . .
O7A C17A H17D 113.0 . .
O7A C17A C18A 93.5(18) . .
H17C C17A H17D 110.4 . .
C18A C17A H17C 113.0 . .
C18A C17A H17D 113.0 . .
C17A C18A H18C 113.9 . .
C17A C18A H18D 113.9 . .
C17A C18A C19A 88(2) . .
H18C C18A H18D 111.1 . .
C19A C18A H18C 113.9 . .
C19A C18A H18D 113.9 . .
C18A C19A H19C 111.4 . .
C18A C19A H19D 111.4 . .
C18A C19A C20A 102.0(14) . .
H19C C19A H19D 109.2 . .
C20A C19A H19C 111.4 . .
C20A C19A H19D 111.4 . .
O7A C20A C19A 98.2(15) . .
O7A C20A H20C 112.1 . .
O7A C20A H20D 112.1 . .
C19A C20A H20C 112.1 . .
C19A C20A H20D 112.1 . .
H20C C20A H20D 109.8 . .
N2 Si2A C8A 106(2) . .
N2 Si2A C7A 117(6) . .
N2 Si2A C6A 99(2) . .
C7A Si2A C8A 103(6) . .
C6A Si2A C8A 112(2) . .
C6A Si2A C7A 120(4) . .
Si2A C8A H8AA 109.5 . .
Si2A C8A H8AB 109.5 . .
Si2A C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
Si2A C7A H7AA 109.5 . .
Si2A C7A H7AB 109.5 . .
Si2A C7A H7AC 109.5 . .
H7AA C7A H7AB 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
Si2A C6A H6AA 109.5 . .
Si2A C6A H6AB 109.5 . .
Si2A C6A H6AC 109.5 . .
H6AA C6A H6AB 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C24A O8A Na1 125.9(17) . .
C21A O8A Na1 125.3(17) . .
C21A O8A C24A 104.4(13) . .
O8A C24A H24C 109.9 . .
O8A C24A H24D 109.9 . .
O8A C24A C23A 109.0(15) . .
H24C C24A H24D 108.3 . .
C23A C24A H24C 109.9 . .
C23A C24A H24D 109.9 . .
O8A C21A H21C 110.8 . .
O8A C21A H21D 110.8 . .
O8A C21A C22A 104.9(13) . .
H21C C21A H21D 108.8 . .
C22A C21A H21C 110.8 . .
C22A C21A H21D 110.8 . .
C21A C22A H22C 112.8 . .
C21A C22A H22D 112.8 . .
C21A C22A C23A 94.9(13) . .
H22C C22A H22D 110.2 . .
C23A C22A H22C 112.8 . .
C23A C22A H22D 112.8 . .
C24A C23A C22A 97.7(13) . .
C24A C23A H23C 112.2 . .
C24A C23A H23D 112.2 . .
C22A C23A H23C 112.2 . .
C22A C23A H23D 112.2 . .
H23C C23A H23D 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O5 2.425(6) .
Na1 O5 2.425(6) 2_656
Na1 N3 2.507(7) 2_656
Na1 N3 2.507(7) .
Na1 C12 2.954(8) 2_656
Na1 C12 2.954(8) .
Na1 O8 2.137(17) .
Na1 O8 2.137(17) 2_656
Na1 C21 3.03(2) 2_656
Na1 C21 3.03(2) .
Na1 O8A 2.50(2) 2_656
Na1 O8A 2.50(2) .
Na2 O2 2.407(6) .
Na2 O2 2.407(6) 2_655
Na2 N2 2.536(6) .
Na2 N2 2.536(6) 2_655
Na2 C5 2.997(8) 2_655
Na2 C5 2.997(8) .
Na2 O7 2.346(13) 2_655
Na2 O7 2.346(13) .
Na2 C17 3.11(2) 2_655
Na2 C17 3.11(2) .
Na2 O7A 2.38(2) .
Na2 O7A 2.38(2) 2_655
Li1 O1 1.904(15) .
Li1 O3 1.916(12) .
Li1 O4 1.905(13) .
Li1 O6 1.913(15) .
Li1 C4 2.789(15) .
Li1 C5 2.785(14) .
Li1 C12 2.779(14) .
Si1 N1 1.693(5) .
Si1 C1 1.849(10) .
Si1 C2 1.847(9) .
Si1 C3 1.850(9) .
Si2 N2 1.739(19) .
Si2 C6 1.852(10) .
Si2 C7 1.852(10) .
Si2 C8 1.869(10) .
Si3 N3 1.691(6) .
Si3 C9 1.830(11) .
Si3 C10 1.853(10) .
Si3 C11 1.873(9) .
Si4 N4 1.685(5) .
Si4 C14 1.835(14) .
Si4 C15 1.855(10) .
Si4 C16 1.884(12) .
O1 C4 1.231(9) .
O2 C4 1.348(9) .
O2 C5 1.378(9) .
O3 C5 1.210(9) .
O4 C12 1.221(9) .
O5 C12 1.336(10) .
O5 C13 1.361(9) .
O6 C13 1.220(9) .
N1 H1 0.8800 .
N1 C4 1.350(9) .
N2 C5 1.351(9) .
N2 Si2A 1.61(4) .
N3 C12 1.362(8) .
N4 H4 0.8800 .
N4 C13 1.328(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O7 C17 1.443(12) .
O7 C20 1.419(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.527(12) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.539(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.533(12) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O8 C24 1.410(12) .
O8 C21 1.418(12) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C23 1.524(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C21 1.512(12) .
C22 C23 1.530(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
O9 C25 1.408(11) .
O9 C28 1.429(12) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.519(12) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.532(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.525(12) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O10 C29 1.430(12) .
O10 C32 1.402(12) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.513(12) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.511(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.526(12) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O7A C17A 1.421(12) .
O7A C20A 1.441(12) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C17A C18A 1.529(12) .
C18A H18C 0.9900 .
C18A H18D 0.9900 .
C18A C19A 1.531(12) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C19A C20A 1.536(12) .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
Si2A C8A 1.860(12) .
Si2A C7A 1.852(12) .
Si2A C6A 1.851(12) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
O8A C24A 1.414(12) .
O8A C21A 1.413(12) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C24A C23A 1.509(12) .
C21A H21C 0.9900 .
C21A H21D 0.9900 .
C21A C22A 1.529(12) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C22A C23A 1.533(12) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
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
Na1 O5 C12 Li1 158.9(3)
Na1 O5 C12 O4 159.4(7)
Na1 O5 C12 N3 -18.3(6)
Na1 O5 C13 O6 -148.7(7)
Na1 O5 C13 N4 31.9(11)
Na1 N3 C12 Li1 -156.3(11)
Na1 N3 C12 O4 -160.6(6)
Na1 N3 C12 O5 17.5(6)
Na1 O8 C24 C23 -178.2(16)
Na1 O8 C21 C22 -147.4(15)
Na1 O8A C24A C23A -159(2)
Na1 O8A C21A C22A 126(2)
Na2 O2 C4 Li1 -165.3(7)
Na2 O2 C4 O1 -177.1(6)
Na2 O2 C4 N1 7.2(11)
Na2 O2 C5 Li1 169.5(4)
Na2 O2 C5 O3 171.3(8)
Na2 O2 C5 N2 -4.9(7)
Na2 N2 C5 Li1 -163.4(11)
Na2 N2 C5 O2 4.6(6)
Na2 N2 C5 O3 -172.2(6)
Na2 N2 Si2A C8A -18(3)
Na2 N2 Si2A C7A -132(5)
Na2 N2 Si2A C6A 98(2)
Na2 O7 C17 C18 -158(2)
Na2 O7 C20 C19 167.7(13)
Na2 C17 C18 C19 -37(6)
Na2 O7A C17A C18A -152.5(18)
Na2 O7A C20A C19A -175.2(19)
Li1 O1 C4 O2 20.9(13)
Li1 O1 C4 N1 -163.7(7)
Li1 O3 C5 O2 -3.1(14)
Li1 O3 C5 N2 172.8(7)
Li1 O4 C12 Na1 103.1(16)
Li1 O4 C12 O5 -1.0(12)
Li1 O4 C12 N3 176.6(7)
Li1 O6 C13 O5 -1.6(13)
Li1 O6 C13 N4 177.8(7)
Si1 N1 C4 Li1 -9.2(13)
Si1 N1 C4 O1 9.1(9)
Si1 N1 C4 O2 -174.6(5)
Si2 N2 C5 Na2 166.0(9)
Si2 N2 C5 Li1 2.6(17)
Si2 N2 C5 O2 170.6(8)
Si2 N2 C5 O3 -6.2(12)
Si3 N3 C12 Na1 169.8(6)
Si3 N3 C12 Li1 13.5(15)
Si3 N3 C12 O4 9.2(9)
Si3 N3 C12 O5 -172.6(5)
Si4 N4 C13 O5 -179.9(5)
Si4 N4 C13 O6 0.6(10)
C1 Si1 N1 C4 52.1(6)
C2 Si1 N1 C4 -73.3(7)
C3 Si1 N1 C4 170.4(6)
C4 O2 C5 Na2 -173.7(7)
C4 O2 C5 Li1 -4.1(7)
C4 O2 C5 O3 -2.4(12)
C4 O2 C5 N2 -178.6(6)
C5 O2 C4 Li1 4.1(7)
C5 O2 C4 O1 -7.6(12)
C5 O2 C4 N1 176.7(6)
C5 N2 Si2A C8A 166(2)
C5 N2 Si2A C7A 53(6)
C5 N2 Si2A C6A -78(2)
C6 Si2 N2 Na2 101.1(11)
C6 Si2 N2 C5 -55.9(14)
C7 Si2 N2 Na2 -139(3)
C7 Si2 N2 C5 64(3)
C8 Si2 N2 Na2 -18.5(14)
C8 Si2 N2 C5 -175.5(10)
C9 Si3 N3 Na1 92.4(6)
C9 Si3 N3 C12 -71.4(7)
C10 Si3 N3 Na1 -26.5(6)
C10 Si3 N3 C12 169.7(6)
C11 Si3 N3 Na1 -142.5(6)
C11 Si3 N3 C12 53.7(7)
C12 O5 C13 O6 4.4(12)
C12 O5 C13 N4 -175.0(6)
C13 O5 C12 Na1 -162.5(7)
C13 O5 C12 Li1 -3.6(7)
C13 O5 C12 O4 -3.0(12)
C13 O5 C12 N3 179.2(6)
C14 Si4 N4 C13 63.8(8)
C15 Si4 N4 C13 -62.4(7)
C16 Si4 N4 C13 -178.6(7)
O7 C17 C18 C19 -7(4)
C17 O7 C20 C19 39(3)
C17 C18 C19 C20 30(3)
C18 C19 C20 O7 -42(2)
C20 O7 C17 Na2 138(2)
C20 O7 C17 C18 -20(4)
O8 C24 C23 C22 -29(2)
C24 O8 C21 Na1 -172(3)
C24 O8 C21 C22 41(3)
C21 O8 C24 C23 -8(3)
C21 C22 C23 C24 56(2)
C23 C22 C21 Na1 -81(2)
C23 C22 C21 O8 -57(2)
O9 C25 C26 C27 29(2)
C25 O9 C28 C27 34(2)
C25 C26 C27 C28 -8(2)
C26 C27 C28 O9 -15(2)
C28 O9 C25 C26 -41(2)
O10 C29 C30 C31 -28(4)
C29 O10 C32 C31 29(3)
C29 C30 C31 C32 44(3)
C30 C31 C32 O10 -49(4)
C32 O10 C29 C30 -1(4)
O7A C17A C18A C19A -66(2)
C17A O7A C20A C19A -20(3)
C17A C18A C19A C20A 55(3)
C18A C19A C20A O7A -24(3)
C20A O7A C17A C18A 57(3)
Si2A N2 C5 Na2 177.1(14)
Si2A N2 C5 Li1 14(2)
Si2A N2 C5 O2 -178.3(13)
Si2A N2 C5 O3 4.8(16)
O8A C24A C23A C22A 34(3)
O8A C21A C22A C23A 51(3)
C24A O8A C21A C22A -31(3)
C21A O8A C24A C23A -2(4)
C21A C22A C23A C24A -48(2)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.738055
2 0.261945
