#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006336.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_7006336
loop_
_publ_author_name
'Avent, Anthony G.'
'Antolini, Floria'
'Hitchcock, Peter B.'
'Khvostov, Alexei V.'
'Lappert, Michael F.'
'Protchenko, Andrey V.'
_publ_section_title
;
 Reactions between a sodium amide Na[N(SiMe3)R1] (R1 = SiMe3, SiMe2Ph
 or But) and a cyanoalkane RCN (R = Ad or Bu(t)).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               927
_journal_paper_doi               10.1039/b506753g
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H84 N6 Na6'
_chemical_formula_sum            'C66 H84 N6 Na6'
_chemical_formula_weight         1099.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-07-19T14:26:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.552(2)
_cell_angle_beta                 106.080(2)
_cell_angle_gamma                108.896(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8309(5)
_cell_length_b                   12.2435(5)
_cell_length_c                   12.8840(6)
_cell_measurement_reflns_used    34411
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     1628.15(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.949425E-1
_diffrn_orient_matrix_UB_12      -0.389631E-1
_diffrn_orient_matrix_UB_13      -0.224882E-1
_diffrn_orient_matrix_UB_21      0.95638E-2
_diffrn_orient_matrix_UB_22      -0.621321E-1
_diffrn_orient_matrix_UB_23      0.39318E-1
_diffrn_orient_matrix_UB_31      0.47868E-2
_diffrn_orient_matrix_UB_32      0.520959E-1
_diffrn_orient_matrix_UB_33      0.709465E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21553
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         3.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.6126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                5254
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506753g.txt
_cod_data_source_block           (4b)-jul1705
_cod_original_cell_volume        1628.15(12)
_cod_database_code               7006336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.56865(6) 0.57809(6) 0.36694(6) 0.03950(18) Uani 1 1 d . . .
Na2 Na 0.64390(6) 0.39760(6) 0.48099(5) 0.03703(18) Uani 1 1 d . . .
Na3 Na 0.71131(6) 0.60965(6) 0.68571(5) 0.03459(17) Uani 1 1 d . . .
N1 N 0.48285(13) 0.36114(13) 0.31002(11) 0.0340(3) Uani 1 1 d . . .
N2 N 0.75305(12) 0.60549(13) 0.51309(12) 0.0345(3) Uani 1 1 d . . .
N3 N 0.62855(13) 0.39827(12) 0.65618(12) 0.0344(3) Uani 1 1 d . . .
C1 C 0.44901(14) 0.28887(14) 0.21554(13) 0.0301(3) Uani 1 1 d . . .
C2 C 0.34873(15) 0.29548(14) 0.11470(13) 0.0302(3) Uani 1 1 d . . .
C3 C 0.38399(17) 0.37222(17) 0.05025(15) 0.0414(4) Uani 1 1 d . . .
H3 H 0.472 0.4152 0.0645 0.05 Uiso 1 1 calc R . .
C4 C 0.2930(2) 0.3868(2) -0.03401(17) 0.0505(5) Uani 1 1 d . . .
H4 H 0.3191 0.4393 -0.0771 0.061 Uiso 1 1 calc R . .
C5 C 0.16461(19) 0.3257(2) -0.05601(16) 0.0487(5) Uani 1 1 d . . .
H5 H 0.1023 0.3354 -0.1144 0.058 Uiso 1 1 calc R . .
C6 C 0.12760(17) 0.25056(18) 0.00740(15) 0.0441(4) Uani 1 1 d . . .
H6 H 0.0393 0.2093 -0.0065 0.053 Uiso 1 1 calc R . .
C7 C 0.21817(16) 0.23470(16) 0.09131(14) 0.0364(4) Uani 1 1 d . . .
H7 H 0.1911 0.1816 0.1337 0.044 Uiso 1 1 calc R . .
C8 C 0.50002(19) 0.18937(17) 0.18759(15) 0.0434(4) Uani 1 1 d . . .
C9 C 0.3914(3) 0.0666(2) 0.1434(3) 0.0979(11) Uani 1 1 d . . .
H9A H 0.3257 0.0642 0.0761 0.147 Uiso 1 1 calc R . .
H9B H 0.3544 0.0511 0.2013 0.147 Uiso 1 1 calc R . .
H9C H 0.424 0.0049 0.1241 0.147 Uiso 1 1 calc R . .
C10 C 0.6037(3) 0.1954(2) 0.2916(2) 0.0773(8) Uani 1 1 d . . .
H10A H 0.6738 0.2748 0.3181 0.116 Uiso 1 1 calc R . .
H10B H 0.636 0.1332 0.2729 0.116 Uiso 1 1 calc R . .
H10C H 0.5683 0.1819 0.3509 0.116 Uiso 1 1 calc R . .
C11 C 0.5624(3) 0.2106(3) 0.0993(2) 0.0838(9) Uani 1 1 d . . .
H11A H 0.6322 0.2904 0.1275 0.126 Uiso 1 1 calc R . .
H11B H 0.4986 0.2062 0.0296 0.126 Uiso 1 1 calc R . .
H11C H 0.5964 0.149 0.0842 0.126 Uiso 1 1 calc R . .
C12 C 0.86347(14) 0.67844(14) 0.52939(13) 0.0299(3) Uani 1 1 d . . .
C13 C 0.94011(14) 0.77499(15) 0.64207(14) 0.0328(4) Uani 1 1 d . . .
C14 C 1.02510(16) 0.75655(17) 0.72998(15) 0.0402(4) Uani 1 1 d . . .
H14 H 1.0402 0.6847 0.7183 0.048 Uiso 1 1 calc R . .
C15 C 1.08795(18) 0.8419(2) 0.83443(16) 0.0516(5) Uani 1 1 d . . .
H15 H 1.1456 0.8279 0.8933 0.062 Uiso 1 1 calc R . .
C16 C 1.0671(2) 0.94678(19) 0.85308(18) 0.0545(5) Uani 1 1 d . . .
H16 H 1.1104 1.0052 0.9244 0.065 Uiso 1 1 calc R . .
C17 C 0.9833(2) 0.96609(18) 0.76767(18) 0.0528(5) Uani 1 1 d . . .
H17 H 0.9684 1.0381 0.7801 0.063 Uiso 1 1 calc R . .
C18 C 0.92010(17) 0.88104(16) 0.66316(16) 0.0425(4) Uani 1 1 d . . .
H18 H 0.8621 0.8956 0.605 0.051 Uiso 1 1 calc R . .
C19 C 0.93256(15) 0.68297(16) 0.44207(14) 0.0355(4) Uani 1 1 d . . .
C20 C 0.9535(2) 0.8011(2) 0.41035(18) 0.0507(5) Uani 1 1 d . . .
H20A H 0.8709 0.8068 0.3783 0.076 Uiso 1 1 calc R . .
H20B H 0.9957 0.8033 0.3547 0.076 Uiso 1 1 calc R . .
H20C H 1.0074 0.869 0.4777 0.076 Uiso 1 1 calc R . .
C21 C 0.8527(2) 0.5765(2) 0.33728(16) 0.0563(5) Uani 1 1 d . . .
H21A H 0.7686 0.5788 0.3042 0.084 Uiso 1 1 calc R . .
H21B H 0.8425 0.5013 0.3579 0.084 Uiso 1 1 calc R . .
H21C H 0.8959 0.5812 0.2823 0.084 Uiso 1 1 calc R . .
C22 C 1.06338(17) 0.67722(19) 0.49255(17) 0.0446(4) Uani 1 1 d . . .
H22A H 1.0519 0.6019 0.5132 0.067 Uiso 1 1 calc R . .
H22B H 1.1161 0.7455 0.5598 0.067 Uiso 1 1 calc R . .
H22C H 1.1057 0.6807 0.437 0.067 Uiso 1 1 calc R . .
C23 C 0.63375(15) 0.32678(14) 0.71470(13) 0.0292(3) Uani 1 1 d . . .
C24 C 0.51033(15) 0.22674(14) 0.70560(14) 0.0319(3) Uani 1 1 d . . .
C25 C 0.45230(16) 0.23475(16) 0.78508(15) 0.0387(4) Uani 1 1 d . . .
H25 H 0.4939 0.301 0.851 0.046 Uiso 1 1 calc R . .
C26 C 0.33408(18) 0.14754(18) 0.77012(18) 0.0474(5) Uani 1 1 d . . .
H26 H 0.2958 0.1552 0.8253 0.057 Uiso 1 1 calc R . .
C27 C 0.27284(18) 0.05052(17) 0.67557(19) 0.0498(5) Uani 1 1 d . . .
H27 H 0.1932 -0.0098 0.6659 0.06 Uiso 1 1 calc R . .
C28 C 0.32786(19) 0.04169(18) 0.59511(19) 0.0530(5) Uani 1 1 d . . .
H28 H 0.2853 -0.0243 0.529 0.064 Uiso 1 1 calc R . .
C29 C 0.44548(18) 0.12881(16) 0.60990(16) 0.0445(4) Uani 1 1 d . . .
H29 H 0.4822 0.1213 0.5536 0.053 Uiso 1 1 calc R . .
C30 C 0.75949(16) 0.32580(16) 0.79498(15) 0.0359(4) Uani 1 1 d . . .
C31 C 0.87241(17) 0.44041(18) 0.80987(18) 0.0462(5) Uani 1 1 d . . .
H31A H 0.8768 0.4462 0.736 0.069 Uiso 1 1 calc R . .
H31B H 0.9519 0.4377 0.8565 0.069 Uiso 1 1 calc R . .
H31C H 0.8608 0.5107 0.8466 0.069 Uiso 1 1 calc R . .
C32 C 0.77778(19) 0.21465(18) 0.7403(2) 0.0515(5) Uani 1 1 d . . .
H32A H 0.7053 0.1419 0.7314 0.077 Uiso 1 1 calc R . .
H32B H 0.8569 0.2125 0.7882 0.077 Uiso 1 1 calc R . .
H32C H 0.7828 0.2186 0.6662 0.077 Uiso 1 1 calc R . .
C33 C 0.75399(19) 0.3182(2) 0.91100(16) 0.0509(5) Uani 1 1 d . . .
H33A H 0.6817 0.2453 0.9024 0.076 Uiso 1 1 calc R . .
H33B H 0.7431 0.389 0.9476 0.076 Uiso 1 1 calc R . .
H33C H 0.8336 0.3154 0.9573 0.076 Uiso 1 1 calc R . .
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 0 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Na1 N3 138.59(6) . 2_666 ?
N2 Na1 N1 96.69(5) . . ?
N3 Na1 N1 97.46(5) 2_666 . ?
N2 Na1 Na2 49.28(4) . . ?
N3 Na1 Na2 123.61(4) 2_666 . ?
N1 Na1 Na2 48.67(4) . . ?
N2 Na1 Na3 126.48(4) . 2_666 ?
N3 Na1 Na3 48.10(4) 2_666 2_666 ?
N1 Na1 Na3 49.91(4) . 2_666 ?
Na2 Na1 Na3 82.60(2) . 2_666 ?
N3 Na2 N1 128.91(6) . . ?
N3 Na2 N2 99.24(5) . . ?
N1 Na2 N2 98.17(5) . . ?
N3 Na2 Na1 118.07(4) . . ?
N1 Na2 Na1 50.69(4) . . ?
N2 Na2 Na1 48.76(4) . . ?
N3 Na2 Na3 49.55(4) . . ?
N1 Na2 Na3 121.20(4) . . ?
N2 Na2 Na3 50.20(4) . . ?
Na1 Na2 Na3 78.04(2) . . ?
N3 Na3 N2 96.21(5) . . ?
N3 Na3 N1 96.82(5) . 2_666 ?
N2 Na3 N1 116.84(5) . 2_666 ?
N3 Na3 Na2 47.90(4) . . ?
N2 Na3 Na2 48.79(4) . . ?
N1 Na3 Na2 109.81(4) 2_666 . ?
N3 Na3 Na1 48.50(4) . 2_666 ?
N2 Na3 Na1 109.16(4) . 2_666 ?
N1 Na3 Na1 48.86(4) 2_666 2_666 ?
Na2 Na3 Na1 71.21(2) . 2_666 ?
C1 N1 Na2 131.31(12) . . ?
C1 N1 Na1 130.12(12) . . ?
Na2 N1 Na1 80.64(5) . . ?
C1 N1 Na3 104.41(10) . 2_666 ?
Na2 N1 Na3 118.61(6) . 2_666 ?
Na1 N1 Na3 81.24(5) . 2_666 ?
C12 N2 Na1 124.75(11) . . ?
C12 N2 Na2 138.70(12) . . ?
Na1 N2 Na2 81.96(5) . . ?
C12 N2 Na3 111.74(11) . . ?
Na1 N2 Na3 109.98(6) . . ?
Na2 N2 Na3 81.01(5) . . ?
C23 N3 Na2 132.56(11) . . ?
C23 N3 Na3 137.01(12) . . ?
Na2 N3 Na3 82.55(5) . . ?
C23 N3 Na1 107.05(11) . 2_666 ?
Na2 N3 Na1 101.62(6) . 2_666 ?
Na3 N3 Na1 83.39(5) . 2_666 ?
N1 C1 C2 119.25(14) . . ?
N1 C1 C8 126.25(15) . . ?
C2 C1 C8 114.50(13) . . ?
C3 C2 C7 117.47(15) . . ?
C3 C2 C1 121.05(14) . . ?
C7 C2 C1 121.14(15) . . ?
C4 C3 C2 121.11(17) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.52(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.37(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.42(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 121.10(17) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C10 110.6(2) . . ?
C9 C8 C11 109.4(2) . . ?
C10 C8 C11 106.3(2) . . ?
C9 C8 C1 110.08(17) . . ?
C10 C8 C1 110.07(15) . . ?
C11 C8 C1 110.29(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 119.61(14) . . ?
N2 C12 C19 125.73(15) . . ?
C13 C12 C19 114.64(13) . . ?
C18 C13 C14 117.60(16) . . ?
C18 C13 C12 120.71(15) . . ?
C14 C13 C12 121.51(15) . . ?
C15 C14 C13 120.92(18) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.39(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.45(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.24(18) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C21 C19 C20 110.02(16) . . ?
C21 C19 C22 108.51(16) . . ?
C20 C19 C22 108.22(15) . . ?
C21 C19 C12 110.08(14) . . ?
C20 C19 C12 109.54(15) . . ?
C22 C19 C12 110.44(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 119.63(14) . . ?
N3 C23 C30 125.15(14) . . ?
C24 C23 C30 115.14(13) . . ?
C25 C24 C29 117.37(16) . . ?
C25 C24 C23 122.35(15) . . ?
C29 C24 C23 119.98(15) . . ?
C24 C25 C26 121.39(17) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.11(18) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.43(18) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.43(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 121.26(18) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C33 C30 C31 108.81(16) . . ?
C33 C30 C32 108.34(16) . . ?
C31 C30 C32 110.13(15) . . ?
C33 C30 C23 112.51(14) . . ?
C31 C30 C23 109.41(14) . . ?
C32 C30 C23 107.62(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 N2 2.3362(15) . ?
Na1 N3 2.3868(15) 2_666 ?
Na1 N1 2.4122(15) . ?
Na1 Na2 3.0761(10) . ?
Na1 Na3 3.1656(9) 2_666 ?
Na2 N3 2.3129(15) . ?
Na2 N1 2.3409(15) . ?
Na2 N2 2.3544(15) . ?
Na2 Na3 3.0909(9) . ?
Na3 N3 2.3721(15) . ?
Na3 N2 2.4041(15) . ?
Na3 N1 2.4503(15) 2_666 ?
Na3 Na1 3.1656(9) 2_666 ?
N1 C1 1.252(2) . ?
N1 Na3 2.4503(15) 2_666 ?
N2 C12 1.256(2) . ?
N3 C23 1.252(2) . ?
N3 Na1 2.3868(15) 2_666 ?
C1 C2 1.531(2) . ?
C1 C8 1.559(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.398(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.95 . ?
C4 C5 1.380(3) . ?
C4 H4 0.95 . ?
C5 C6 1.376(3) . ?
C5 H5 0.95 . ?
C6 C7 1.385(2) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.515(3) . ?
C8 C10 1.518(3) . ?
C8 C11 1.532(3) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.528(2) . ?
C12 C19 1.561(2) . ?
C13 C18 1.390(3) . ?
C13 C14 1.395(2) . ?
C14 C15 1.390(3) . ?
C14 H14 0.95 . ?
C15 C16 1.380(3) . ?
C15 H15 0.95 . ?
C16 C17 1.373(3) . ?
C16 H16 0.95 . ?
C17 C18 1.389(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C21 1.525(3) . ?
C19 C20 1.530(3) . ?
C19 C22 1.533(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.531(2) . ?
C23 C30 1.564(2) . ?
C24 C25 1.389(2) . ?
C24 C29 1.391(2) . ?
C25 C26 1.396(2) . ?
C25 H25 0.95 . ?
C26 C27 1.376(3) . ?
C26 H26 0.95 . ?
C27 C28 1.376(3) . ?
C27 H27 0.95 . ?
C28 C29 1.391(3) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C33 1.531(3) . ?
C30 C31 1.531(2) . ?
C30 C32 1.534(3) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
