#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:17:55 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181712 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037495.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_7037495
loop_
_publ_author_name
'Francos, Javier'
'Kennedy, Alan R.'
'O'Hara, Charles T'
_publ_section_title
;
 Synthetic and reactivity studies of hetero-tri-anionic sodium zincates.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6222
_journal_page_last               6233
_journal_paper_doi               10.1039/c5dt04329h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C44 H56 N6 Na2'
_chemical_formula_weight         714.93
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.458(4)
_cell_angle_beta                 97.698(4)
_cell_angle_gamma                99.085(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6350(6)
_cell_length_b                   10.5208(6)
_cell_length_c                   20.1793(7)
_cell_measurement_reflns_used    18811
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.0876
_cell_measurement_theta_min      3.1798
_cell_volume                     1994.72(19)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53408
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+1.3659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                7405
_reflns_number_total             9799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5dt04329h2.cif
_cod_data_source_block           cbphnphamine
_cod_depositor_comments
'Adding full bibliography for 7037489--7037496.cif.'
_cod_original_cell_volume        1994.72(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037495
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
Na1 Na 0.39576(7) 0.35896(6) 0.49057(3) 0.02435(16) Uani 1 1 d .
Na2 Na 0.90045(8) 0.91681(7) 0.04719(4) 0.02985(17) Uani 1 1 d .
N1 N 0.65540(14) 0.42112(13) 0.48914(7) 0.0213(3) Uani 1 1 d .
N2 N 0.29715(16) 0.16392(15) 0.41434(8) 0.0297(3) Uani 1 1 d .
N3 N 0.27223(16) 0.19641(15) 0.56154(8) 0.0304(3) Uani 1 1 d .
N4 N 1.10997(15) 0.86469(14) -0.00975(7) 0.0260(3) Uani 1 1 d .
N5 N 0.88085(18) 0.88179(15) 0.16552(8) 0.0340(4) Uani 1 1 d .
N6 N 0.6858(2) 0.73963(18) 0.04499(10) 0.0470(5) Uani 1 1 d .
C1 C 0.51693(18) 0.47268(16) 0.36147(8) 0.0236(3) Uani 1 1 d .
H1 H 0.4924 0.5115 0.4011 0.028 Uiso 1 1 calc R
C2 C 0.4508(2) 0.49760(18) 0.30008(9) 0.0298(4) Uani 1 1 d .
H2 H 0.3801 0.5513 0.2978 0.036 Uiso 1 1 calc R
C3 C 0.4873(2) 0.44396(19) 0.24082(9) 0.0324(4) Uani 1 1 d .
H3 H 0.4432 0.4628 0.1984 0.039 Uiso 1 1 calc R
C4 C 0.5869(2) 0.36448(18) 0.24451(9) 0.0292(4) Uani 1 1 d .
H4 H 0.6114 0.3286 0.2042 0.035 Uiso 1 1 calc R
C5 C 0.65471(18) 0.33408(16) 0.30703(8) 0.0235(3) Uani 1 1 d .
C6 C 0.75354(19) 0.24796(17) 0.31003(9) 0.0269(4) Uani 1 1 d .
H6 H 0.7756 0.2085 0.2700 0.032 Uiso 1 1 calc R
C7 C 0.81693(18) 0.22232(16) 0.37130(9) 0.0260(4) Uani 1 1 d .
H7 H 0.8827 0.1637 0.3732 0.031 Uiso 1 1 calc R
C8 C 0.78856(17) 0.27926(15) 0.43134(9) 0.0222(3) Uani 1 1 d .
H8 H 0.8370 0.2596 0.4726 0.027 Uiso 1 1 calc R
C9 C 0.69018(16) 0.36495(15) 0.43239(8) 0.0190(3) Uani 1 1 d .
C10 C 0.62035(16) 0.39093(15) 0.36729(8) 0.0200(3) Uani 1 1 d .
C11 C 0.74045(17) 0.40052(15) 0.54936(8) 0.0198(3) Uani 1 1 d .
C12 C 0.70251(18) 0.29705(16) 0.58697(9) 0.0251(3) Uani 1 1 d .
H12 H 0.6200 0.2353 0.5708 0.030 Uiso 1 1 calc R
C13 C 0.7828(2) 0.28233(17) 0.64763(9) 0.0289(4) Uani 1 1 d .
H13 H 0.7548 0.2110 0.6723 0.035 Uiso 1 1 calc R
C14 C 0.9031(2) 0.37077(18) 0.67223(9) 0.0290(4) Uani 1 1 d .
H14 H 0.9569 0.3617 0.7142 0.035 Uiso 1 1 calc R
C15 C 0.9444(2) 0.47265(17) 0.63513(9) 0.0302(4) Uani 1 1 d .
H15 H 1.0280 0.5332 0.6513 0.036 Uiso 1 1 calc R
C16 C 0.86460(18) 0.48692(17) 0.57444(9) 0.0267(4) Uani 1 1 d .
H16 H 0.8949 0.5570 0.5493 0.032 Uiso 1 1 calc R
C17 C 0.4131(2) 0.09162(19) 0.41003(12) 0.0399(5) Uani 1 1 d .
H17A H 0.4586 0.0811 0.4553 0.060 Uiso 1 1 calc R
H17B H 0.4831 0.1387 0.3854 0.060 Uiso 1 1 calc R
H17C H 0.3757 0.0064 0.3864 0.060 Uiso 1 1 calc R
C18 C 0.2369(3) 0.1880(2) 0.34639(11) 0.0454(5) Uani 1 1 d .
H18A H 0.3115 0.2351 0.3243 0.068 Uiso 1 1 calc R
H18B H 0.1612 0.2395 0.3491 0.068 Uiso 1 1 calc R
H18C H 0.1977 0.1054 0.3204 0.068 Uiso 1 1 calc R
C19 C 0.1834(2) 0.0919(2) 0.44590(10) 0.0373(4) Uani 1 1 d .
H19A H 0.1524 0.0058 0.4211 0.045 Uiso 1 1 calc R
H19B H 0.1011 0.1380 0.4416 0.045 Uiso 1 1 calc R
C20 C 0.2257(2) 0.07401(18) 0.51924(10) 0.0347(4) Uani 1 1 d .
H20A H 0.1437 0.0240 0.5362 0.042 Uiso 1 1 calc R
H20B H 0.3037 0.0227 0.5234 0.042 Uiso 1 1 calc R
C21 C 0.3386(2) 0.1666(2) 0.62723(11) 0.0410(5) Uani 1 1 d .
H21A H 0.3718 0.2469 0.6561 0.061 Uiso 1 1 calc R
H21B H 0.4195 0.1231 0.6215 0.061 Uiso 1 1 calc R
H21C H 0.2690 0.1100 0.6480 0.061 Uiso 1 1 calc R
C22 C 0.1535(2) 0.2624(2) 0.57191(12) 0.0441(5) Uani 1 1 d .
H22A H 0.1071 0.2828 0.5285 0.066 Uiso 1 1 calc R
H22B H 0.1888 0.3425 0.6007 0.066 Uiso 1 1 calc R
H22C H 0.0849 0.2063 0.5935 0.066 Uiso 1 1 calc R
C23 C 1.3334(2) 0.9897(2) 0.09240(11) 0.0362(4) Uani 1 1 d .
H23 H 1.3136 1.0324 0.0529 0.043 Uiso 1 1 calc R
C24 C 1.4244(2) 1.0549(2) 0.14607(12) 0.0475(6) Uani 1 1 d .
H24 H 1.4669 1.1419 0.1434 0.057 Uiso 1 1 calc R
C25 C 1.4556(2) 0.9942(3) 0.20500(12) 0.0511(6) Uani 1 1 d .
H25 H 1.5139 1.0415 0.2430 0.061 Uiso 1 1 calc R
C26 C 1.4019(2) 0.8673(3) 0.20736(11) 0.0441(5) Uani 1 1 d .
H26 H 1.4269 0.8256 0.2466 0.053 Uiso 1 1 calc R
C27 C 1.30943(19) 0.7959(2) 0.15246(9) 0.0326(4) Uani 1 1 d .
C28 C 1.2554(2) 0.6631(2) 0.15464(10) 0.0382(5) Uani 1 1 d .
H28 H 1.2811 0.6195 0.1931 0.046 Uiso 1 1 calc R
C29 C 1.1655(2) 0.5985(2) 0.10049(10) 0.0349(4) Uani 1 1 d .
H29 H 1.1317 0.5088 0.1009 0.042 Uiso 1 1 calc R
C30 C 1.12304(19) 0.66263(18) 0.04473(9) 0.0288(4) Uani 1 1 d .
H30 H 1.0613 0.6143 0.0080 0.035 Uiso 1 1 calc R
C31 C 1.16666(18) 0.79409(17) 0.04015(9) 0.0255(4) Uani 1 1 d .
C32 C 1.26858(18) 0.86050(18) 0.09474(9) 0.0281(4) Uani 1 1 d .
C33 C 1.05530(18) 0.79628(16) -0.07154(8) 0.0237(3) Uani 1 1 d .
C34 C 1.1250(2) 0.70784(17) -0.10412(9) 0.0282(4) Uani 1 1 d .
H34 H 1.2126 0.6894 -0.0826 0.034 Uiso 1 1 calc R
C35 C 1.0679(2) 0.64735(18) -0.16713(10) 0.0340(4) Uani 1 1 d .
H35 H 1.1172 0.5883 -0.1879 0.041 Uiso 1 1 calc R
C36 C 0.9404(2) 0.67166(19) -0.20020(9) 0.0358(4) Uani 1 1 d .
H36 H 0.9014 0.6289 -0.2430 0.043 Uiso 1 1 calc R
C37 C 0.8716(2) 0.7586(2) -0.16994(9) 0.0340(4) Uani 1 1 d .
H37 H 0.7847 0.7770 -0.1922 0.041 Uiso 1 1 calc R
C38 C 0.92786(19) 0.81984(18) -0.10700(9) 0.0280(4) Uani 1 1 d .
H38 H 0.8782 0.8799 -0.0873 0.034 Uiso 1 1 calc R
C39 C 0.8165(2) 0.9885(2) 0.19032(11) 0.0408(5) Uani 1 1 d .
H39A H 0.7317 0.9962 0.1591 0.061 Uiso 1 1 calc R
H39B H 0.8849 1.0690 0.1940 0.061 Uiso 1 1 calc R
H39C H 0.7896 0.9719 0.2346 0.061 Uiso 1 1 calc R
C40 C 1.0143(2) 0.8809(2) 0.20885(12) 0.0464(5) Uani 1 1 d .
H40A H 1.0803 0.9606 0.2056 0.070 Uiso 1 1 calc R
H40B H 1.0559 0.8063 0.1947 0.070 Uiso 1 1 calc R
H40C H 0.9966 0.8753 0.2554 0.070 Uiso 1 1 calc R
C41 C 0.7873(3) 0.7583(2) 0.16624(13) 0.0567(7) Uani 1 1 d .
H41A H 0.7581 0.7523 0.2113 0.068 Uiso 1 1 calc R
H41B H 0.8416 0.6876 0.1587 0.068 Uiso 1 1 calc R
C42 C 0.6574(3) 0.7381(3) 0.11532(15) 0.0666(8) Uani 1 1 d .
H42A H 0.5993 0.6540 0.1207 0.080 Uiso 1 1 calc R
H42B H 0.6008 0.8063 0.1242 0.080 Uiso 1 1 calc R
C43 C 0.5499(3) 0.7486(3) 0.00501(19) 0.0736(9) Uani 1 1 d .
H43A H 0.5597 0.7428 -0.0427 0.110 Uiso 1 1 calc R
H43B H 0.5216 0.8314 0.0173 0.110 Uiso 1 1 calc R
H43C H 0.4773 0.6777 0.0137 0.110 Uiso 1 1 calc R
C44 C 0.7329(3) 0.6240(2) 0.02105(18) 0.0725(9) Uani 1 1 d .
H44A H 0.6641 0.5482 0.0275 0.109 Uiso 1 1 calc R
H44B H 0.8258 0.6185 0.0462 0.109 Uiso 1 1 calc R
H44C H 0.7408 0.6268 -0.0268 0.109 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
Na Na 0.0362 0.0249 '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'
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'
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 Na1 N2 137.85(6) 2_666 .
N1 Na1 N1 97.00(5) 2_666 .
N2 Na1 N1 110.96(5) . .
N1 Na1 N3 113.26(5) 2_666 .
N2 Na1 N3 73.85(5) . .
N1 Na1 N3 127.73(5) . .
N1 Na1 C11 26.12(4) 2_666 2_666
N2 Na1 C11 112.78(5) . 2_666
N1 Na1 C11 106.17(5) . 2_666
N3 Na1 C11 119.90(5) . 2_666
N1 Na1 Na1 48.83(4) 2_666 2_666
N2 Na1 Na1 145.88(5) . 2_666
N1 Na1 Na1 48.16(4) . 2_666
N3 Na1 Na1 139.51(5) . 2_666
C11 Na1 Na1 62.44(4) 2_666 2_666
N5 Na2 N4 118.42(6) . 2_775
N5 Na2 N6 74.09(6) . .
N4 Na2 N6 124.90(7) 2_775 .
N5 Na2 N4 122.95(6) . .
N4 Na2 N4 99.18(5) 2_775 .
N6 Na2 N4 118.51(6) . .
N5 Na2 C33 93.53(5) . 2_775
N4 Na2 C33 27.68(5) 2_775 2_775
N6 Na2 C33 133.32(6) . 2_775
N4 Na2 C33 106.12(5) . 2_775
N5 Na2 C31 96.68(6) . .
N4 Na2 C31 120.52(5) 2_775 .
N6 Na2 C31 109.46(6) . .
N4 Na2 C31 26.79(5) . .
C33 Na2 C31 116.70(5) 2_775 .
N5 Na2 C38 83.52(5) . 2_775
N4 Na2 C38 50.22(5) 2_775 2_775
N6 Na2 C38 149.41(6) . 2_775
N4 Na2 C38 91.06(5) . 2_775
C33 Na2 C38 26.67(5) 2_775 2_775
C31 Na2 C38 93.38(5) . 2_775
N5 Na2 Na2 141.94(6) . 2_775
N4 Na2 Na2 50.82(4) 2_775 2_775
N6 Na2 Na2 143.88(6) . 2_775
N4 Na2 Na2 48.36(4) . 2_775
C33 Na2 Na2 63.11(4) 2_775 2_775
C31 Na2 Na2 71.55(4) . 2_775
C38 Na2 Na2 61.98(4) 2_775 2_775
C9 N1 C11 114.48(13) . .
C9 N1 Na1 128.51(10) . 2_666
C11 N1 Na1 104.12(9) . 2_666
C9 N1 Na1 109.16(10) . .
C11 N1 Na1 113.73(10) . .
Na1 N1 Na1 83.00(5) 2_666 .
C17 N2 C18 109.10(17) . .
C17 N2 C19 111.47(16) . .
C18 N2 C19 108.30(16) . .
C17 N2 Na1 106.47(12) . .
C18 N2 Na1 115.33(12) . .
C19 N2 Na1 106.18(12) . .
C22 N3 C21 108.10(16) . .
C22 N3 C20 112.10(17) . .
C21 N3 C20 108.00(15) . .
C22 N3 Na1 97.87(11) . .
C21 N3 Na1 123.04(12) . .
C20 N3 Na1 107.40(11) . .
C31 N4 C33 116.25(14) . .
C31 N4 Na2 145.50(12) . 2_775
C33 N4 Na2 96.81(10) . 2_775
C31 N4 Na2 96.92(10) . .
C33 N4 Na2 108.10(10) . .
Na2 N4 Na2 80.82(5) 2_775 .
C40 N5 C39 108.40(17) . .
C40 N5 C41 109.22(18) . .
C39 N5 C41 110.86(18) . .
C40 N5 Na2 115.65(13) . .
C39 N5 Na2 105.41(12) . .
C41 N5 Na2 107.25(14) . .
C44 N6 C43 108.5(2) . .
C44 N6 C42 113.2(2) . .
C43 N6 C42 105.5(2) . .
C44 N6 Na2 104.12(14) . .
C43 N6 Na2 120.47(16) . .
C42 N6 Na2 105.31(14) . .
C2 C1 C10 121.82(16) . .
C2 C1 H1 119.1 . .
C10 C1 H1 119.1 . .
C1 C2 C3 120.23(16) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 119.55(16) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 121.70(16) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 121.03(16) . .
C6 C5 C10 120.11(15) . .
C4 C5 C10 118.86(15) . .
C7 C6 C5 118.99(16) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 C7 C8 122.34(15) . .
C6 C7 H7 118.8 . .
C8 C7 H7 118.8 . .
C7 C8 C9 121.92(15) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
N1 C9 C8 124.74(15) . .
N1 C9 C10 119.23(13) . .
C8 C9 C10 116.02(14) . .
C1 C10 C5 117.80(15) . .
C1 C10 C9 121.61(14) . .
C5 C10 C9 120.59(14) . .
C12 C11 C16 117.19(15) . .
C12 C11 N1 122.14(15) . .
C16 C11 N1 120.64(14) . .
C12 C11 Na1 134.21(11) . 2_666
C16 C11 Na1 87.14(10) . 2_666
N1 C11 Na1 49.77(7) . 2_666
C13 C12 C11 121.37(16) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C12 120.39(16) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.27(16) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C14 C15 C16 120.30(17) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 121.46(16) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 114.21(16) . .
N2 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
N2 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
N3 C20 C19 113.64(16) . .
N3 C20 H20A 108.8 . .
C19 C20 H20A 108.8 . .
N3 C20 H20B 108.8 . .
C19 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
N3 C21 H21A 109.5 . .
N3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C32 121.2(2) . .
C24 C23 H23 119.4 . .
C32 C23 H23 119.4 . .
C23 C24 C25 120.6(2) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 119.6(2) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 121.4(2) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C28 121.27(19) . .
C26 C27 C32 118.9(2) . .
C28 C27 C32 119.85(17) . .
C29 C28 C27 119.10(18) . .
C29 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
C28 C29 C30 120.93(19) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 123.26(18) . .
C31 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
N4 C31 C30 124.55(16) . .
N4 C31 C32 119.20(16) . .
C30 C31 C32 116.03(16) . .
N4 C31 Na2 56.29(8) . .
C30 C31 Na2 105.28(11) . .
C32 C31 Na2 104.59(10) . .
C23 C32 C27 117.98(17) . .
C23 C32 C31 121.44(17) . .
C27 C32 C31 120.57(17) . .
N4 C33 C38 119.88(15) . .
N4 C33 C34 124.03(16) . .
C38 C33 C34 115.97(16) . .
N4 C33 Na2 55.51(8) . 2_775
C38 C33 Na2 80.55(10) . 2_775
C34 C33 Na2 134.74(12) . 2_775
C35 C34 C33 121.18(17) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C36 C35 C34 121.16(18) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C37 C36 C35 118.73(18) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C36 C37 C38 120.60(18) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C37 C38 C33 122.35(17) . .
C37 C38 Na2 138.07(13) . 2_775
C33 C38 Na2 72.78(10) . 2_775
C37 C38 H38 118.8 . .
C33 C38 H38 118.8 . .
Na2 C38 H38 62.3 2_775 .
N5 C39 H39A 109.5 . .
N5 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N5 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N5 C41 C42 114.5(2) . .
N5 C41 H41A 108.6 . .
C42 C41 H41A 108.6 . .
N5 C41 H41B 108.6 . .
C42 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
N6 C42 C41 114.4(2) . .
N6 C42 H42A 108.7 . .
C41 C42 H42A 108.7 . .
N6 C42 H42B 108.7 . .
C41 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
N6 C43 H43A 109.5 . .
N6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N6 C44 H44A 109.5 . .
N6 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N6 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N1 2.4625(15) 2_666
Na1 N2 2.4681(17) .
Na1 N1 2.4883(15) .
Na1 N3 2.5499(17) .
Na1 C11 3.1283(16) 2_666
Na1 Na1 3.2807(13) 2_666
Na2 N5 2.4653(18) .
Na2 N4 2.4753(16) 2_775
Na2 N6 2.5502(19) .
Na2 N4 2.5673(16) .
Na2 C33 2.9821(18) 2_775
Na2 C31 3.0639(18) .
Na2 C38 3.080(2) 2_775
Na2 Na2 3.2698(14) 2_775
N1 C9 1.363(2) .
N1 C11 1.420(2) .
N1 Na1 2.4625(15) 2_666
N2 C17 1.456(3) .
N2 C18 1.469(2) .
N2 C19 1.471(2) .
N3 C22 1.460(3) .
N3 C21 1.467(3) .
N3 C20 1.473(3) .
N4 C31 1.391(2) .
N4 C33 1.395(2) .
N4 Na2 2.4753(16) 2_775
N5 C40 1.457(3) .
N5 C39 1.460(2) .
N5 C41 1.462(3) .
N6 C44 1.443(3) .
N6 C43 1.462(4) .
N6 C42 1.481(3) .
C1 C2 1.375(2) .
C1 C10 1.413(2) .
C1 H1 0.9500 .
C2 C3 1.402(3) .
C2 H2 0.9500 .
C3 C4 1.366(3) .
C3 H3 0.9500 .
C4 C5 1.419(2) .
C4 H4 0.9500 .
C5 C6 1.413(2) .
C5 C10 1.424(2) .
C6 C7 1.365(3) .
C6 H6 0.9500 .
C7 C8 1.398(2) .
C7 H7 0.9500 .
C8 C9 1.409(2) .
C8 H8 0.9500 .
C9 C10 1.455(2) .
C11 C12 1.394(2) .
C11 C16 1.397(2) .
C11 Na1 3.1283(16) 2_666
C12 C13 1.388(2) .
C12 H12 0.9500 .
C13 C14 1.380(3) .
C13 H13 0.9500 .
C14 C15 1.382(3) .
C14 H14 0.9500 .
C15 C16 1.386(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.512(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.371(3) .
C23 C32 1.410(3) .
C23 H23 0.9500 .
C24 C25 1.403(4) .
C24 H24 0.9500 .
C25 C26 1.359(4) .
C25 H25 0.9500 .
C26 C27 1.417(3) .
C26 H26 0.9500 .
C27 C28 1.417(3) .
C27 C32 1.425(3) .
C28 C29 1.370(3) .
C28 H28 0.9500 .
C29 C30 1.394(3) .
C29 H29 0.9500 .
C30 C31 1.393(3) .
C30 H30 0.9500 .
C31 C32 1.438(2) .
C33 C38 1.401(2) .
C33 C34 1.411(2) .
C33 Na2 2.9821(18) 2_775
C34 C35 1.389(3) .
C34 H34 0.9500 .
C35 C36 1.386(3) .
C35 H35 0.9500 .
C36 C37 1.371(3) .
C36 H36 0.9500 .
C37 C38 1.389(3) .
C37 H37 0.9500 .
C38 Na2 3.080(2) 2_775
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.487(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Na1 N1 C9 -128.42(11) 2_666 .
N2 Na1 N1 C9 19.45(12) . .
N3 Na1 N1 C9 104.85(11) . .
C11 Na1 N1 C9 -103.43(10) 2_666 .
Na1 Na1 N1 C9 -128.42(11) 2_666 .
N1 Na1 N1 C11 102.39(11) 2_666 .
N2 Na1 N1 C11 -109.74(11) . .
N3 Na1 N1 C11 -24.34(13) . .
C11 Na1 N1 C11 127.38(9) 2_666 .
Na1 Na1 N1 C11 102.39(11) 2_666 .
N1 Na1 N1 Na1 0.0 2_666 2_666
N2 Na1 N1 Na1 147.88(6) . 2_666
N3 Na1 N1 Na1 -126.73(7) . 2_666
C11 Na1 N1 Na1 25.00(5) 2_666 2_666
N1 Na1 N2 C17 155.26(12) 2_666 .
N1 Na1 N2 C17 27.12(13) . .
N3 Na1 N2 C17 -97.72(13) . .
C11 Na1 N2 C17 146.09(12) 2_666 .
Na1 Na1 N2 C17 72.05(15) 2_666 .
N1 Na1 N2 C18 34.10(18) 2_666 .
N1 Na1 N2 C18 -94.04(14) . .
N3 Na1 N2 C18 141.12(15) . .
C11 Na1 N2 C18 24.94(15) 2_666 .
Na1 Na1 N2 C18 -49.11(18) 2_666 .
N1 Na1 N2 C19 -85.84(14) 2_666 .
N1 Na1 N2 C19 146.02(11) . .
N3 Na1 N2 C19 21.18(11) . .
C11 Na1 N2 C19 -95.01(12) 2_666 .
Na1 Na1 N2 C19 -169.06(10) 2_666 .
N1 Na1 N3 C22 25.53(14) 2_666 .
N2 Na1 N3 C22 -110.17(13) . .
N1 Na1 N3 C22 145.54(12) . .
C11 Na1 N3 C22 -2.80(14) 2_666 .
Na1 Na1 N3 C22 78.66(14) 2_666 .
N1 Na1 N3 C21 -92.12(15) 2_666 .
N2 Na1 N3 C21 132.18(15) . .
N1 Na1 N3 C21 27.89(17) . .
C11 Na1 N3 C21 -120.45(14) 2_666 .
Na1 Na1 N3 C21 -38.99(18) 2_666 .
N1 Na1 N3 C20 141.71(11) 2_666 .
N2 Na1 N3 C20 6.01(11) . .
N1 Na1 N3 C20 -98.27(12) . .
C11 Na1 N3 C20 113.38(11) 2_666 .
Na1 Na1 N3 C20 -165.15(10) 2_666 .
N5 Na2 N4 C31 12.44(13) . .
N4 Na2 N4 C31 145.22(12) 2_775 .
N6 Na2 N4 C31 -76.44(12) . .
C33 Na2 N4 C31 117.72(10) 2_775 .
C38 Na2 N4 C31 95.40(10) 2_775 .
Na2 Na2 N4 C31 145.22(12) 2_775 .
N5 Na2 N4 C33 133.00(11) . .
N4 Na2 N4 C33 -94.22(11) 2_775 .
N6 Na2 N4 C33 44.12(13) . .
C33 Na2 N4 C33 -121.72(9) 2_775 .
C31 Na2 N4 C33 120.56(16) . .
C38 Na2 N4 C33 -144.04(11) 2_775 .
Na2 Na2 N4 C33 -94.22(11) 2_775 .
N5 Na2 N4 Na2 -132.78(7) . 2_775
N4 Na2 N4 Na2 0.0 2_775 2_775
N6 Na2 N4 Na2 138.35(7) . 2_775
C33 Na2 N4 Na2 -27.49(5) 2_775 2_775
C31 Na2 N4 Na2 -145.22(12) . 2_775
C38 Na2 N4 Na2 -49.82(5) 2_775 2_775
N4 Na2 N5 C40 -100.36(15) 2_775 .
N6 Na2 N5 C40 138.16(15) . .
N4 Na2 N5 C40 24.17(16) . .
C33 Na2 N5 C40 -87.64(14) 2_775 .
C31 Na2 N5 C40 29.78(15) . .
C38 Na2 N5 C40 -62.88(14) 2_775 .
Na2 Na2 N5 C40 -38.67(18) 2_775 .
N4 Na2 N5 C39 19.35(15) 2_775 .
N6 Na2 N5 C39 -102.13(14) . .
N4 Na2 N5 C39 143.88(12) . .
C33 Na2 N5 C39 32.07(13) 2_775 .
C31 Na2 N5 C39 149.49(13) . .
C38 Na2 N5 C39 56.83(13) 2_775 .
Na2 Na2 N5 C39 81.04(15) 2_775 .
N4 Na2 N5 C41 137.53(15) 2_775 .
N6 Na2 N5 C41 16.06(15) . .
N4 Na2 N5 C41 -97.94(16) . .
C33 Na2 N5 C41 150.25(15) 2_775 .
C31 Na2 N5 C41 -92.33(15) . .
C38 Na2 N5 C41 175.01(16) 2_775 .
Na2 Na2 N5 C41 -160.77(14) 2_775 .
N5 Na2 N6 C44 -108.12(19) . .
N4 Na2 N6 C44 138.02(18) 2_775 .
N4 Na2 N6 C44 11.1(2) . .
C33 Na2 N6 C44 172.30(18) 2_775 .
C31 Na2 N6 C44 -16.5(2) . .
C38 Na2 N6 C44 -152.64(18) 2_775 .
Na2 Na2 N6 C44 68.6(2) 2_775 .
N5 Na2 N6 C43 130.0(2) . .
N4 Na2 N6 C43 16.2(2) 2_775 .
N4 Na2 N6 C43 -110.71(19) . .
C33 Na2 N6 C43 50.4(2) 2_775 .
C31 Na2 N6 C43 -138.40(19) . .
C38 Na2 N6 C43 85.5(2) 2_775 .
Na2 Na2 N6 C43 -53.3(2) 2_775 .
N5 Na2 N6 C42 11.19(16) . .
N4 Na2 N6 C42 -102.67(17) 2_775 .
N4 Na2 N6 C42 130.45(16) . .
C33 Na2 N6 C42 -68.39(19) 2_775 .
C31 Na2 N6 C42 102.76(17) . .
C38 Na2 N6 C42 -33.3(2) 2_775 .
Na2 Na2 N6 C42 -172.13(15) 2_775 .
C10 C1 C2 C3 -1.5(3) . .
C1 C2 C3 C4 1.4(3) . .
C2 C3 C4 C5 0.2(3) . .
C3 C4 C5 C6 177.61(18) . .
C3 C4 C5 C10 -1.7(3) . .
C4 C5 C6 C7 179.52(17) . .
C10 C5 C6 C7 -1.2(3) . .
C5 C6 C7 C8 -0.6(3) . .
C6 C7 C8 C9 1.3(3) . .
C11 N1 C9 C8 7.9(2) . .
Na1 N1 C9 C8 142.74(13) 2_666 .
Na1 N1 C9 C8 -120.85(14) . .
C11 N1 C9 C10 -173.53(14) . .
Na1 N1 C9 C10 -38.7(2) 2_666 .
Na1 N1 C9 C10 57.69(16) . .
C7 C8 C9 N1 178.37(16) . .
C7 C8 C9 C10 -0.2(2) . .
C2 C1 C10 C5 -0.1(2) . .
C2 C1 C10 C9 179.94(16) . .
C6 C5 C10 C1 -177.71(16) . .
C4 C5 C10 C1 1.6(2) . .
C6 C5 C10 C9 2.3(2) . .
C4 C5 C10 C9 -178.40(15) . .
N1 C9 C10 C1 -0.2(2) . .
C8 C9 C10 C1 178.44(15) . .
N1 C9 C10 C5 179.78(14) . .
C8 C9 C10 C5 -1.6(2) . .
C9 N1 C11 C12 -91.75(18) . .
Na1 N1 C11 C12 123.17(14) 2_666 .
Na1 N1 C11 C12 34.70(18) . .
C9 N1 C11 C16 90.34(18) . .
Na1 N1 C11 C16 -54.74(16) 2_666 .
Na1 N1 C11 C16 -143.22(13) . .
C9 N1 C11 Na1 145.08(16) . 2_666
Na1 N1 C11 Na1 -88.48(8) . 2_666
C16 C11 C12 C13 1.6(2) . .
N1 C11 C12 C13 -176.42(15) . .
Na1 C11 C12 C13 -113.36(18) 2_666 .
C11 C12 C13 C14 0.0(3) . .
C12 C13 C14 C15 -1.4(3) . .
C13 C14 C15 C16 1.1(3) . .
C14 C15 C16 C11 0.6(3) . .
C12 C11 C16 C15 -1.9(3) . .
N1 C11 C16 C15 176.13(16) . .
Na1 C11 C16 C15 137.51(16) 2_666 .
C17 N2 C19 C20 67.0(2) . .
C18 N2 C19 C20 -173.02(17) . .
Na1 N2 C19 C20 -48.60(19) . .
C22 N3 C20 C19 73.2(2) . .
C21 N3 C20 C19 -167.85(16) . .
Na1 N3 C20 C19 -33.21(18) . .
N2 C19 C20 N3 59.2(2) . .
C32 C23 C24 C25 0.0(3) . .
C23 C24 C25 C26 4.1(3) . .
C24 C25 C26 C27 -2.9(3) . .
C25 C26 C27 C28 178.98(19) . .
C25 C26 C27 C32 -2.2(3) . .
C26 C27 C28 C29 179.55(18) . .
C32 C27 C28 C29 0.8(3) . .
C27 C28 C29 C30 -2.3(3) . .
C28 C29 C30 C31 -0.5(3) . .
C33 N4 C31 C30 -28.4(2) . .
Na2 N4 C31 C30 169.58(15) 2_775 .
Na2 N4 C31 C30 85.71(17) . .
C33 N4 C31 C32 157.35(15) . .
Na2 N4 C31 C32 -4.7(3) 2_775 .
Na2 N4 C31 C32 -88.51(15) . .
C33 N4 C31 Na2 -114.13(15) . .
Na2 N4 C31 Na2 83.86(18) 2_775 .
C29 C30 C31 N4 -169.74(17) . .
C29 C30 C31 C32 4.6(3) . .
C29 C30 C31 Na2 -110.44(17) . .
N5 Na2 C31 N4 -169.52(11) . .
N4 Na2 C31 N4 -40.82(13) 2_775 .
N6 Na2 C31 N4 115.04(11) . .
C33 Na2 C31 N4 -72.15(11) 2_775 .
C38 Na2 C31 N4 -85.66(11) 2_775 .
Na2 Na2 C31 N4 -26.71(9) 2_775 .
N5 Na2 C31 C30 68.85(12) . .
N4 Na2 C31 C30 -162.45(11) 2_775 .
N6 Na2 C31 C30 -6.59(14) . .
N4 Na2 C31 C30 -121.63(17) . .
C33 Na2 C31 C30 166.22(11) 2_775 .
C38 Na2 C31 C30 152.71(12) 2_775 .
Na2 Na2 C31 C30 -148.34(12) 2_775 .
N5 Na2 C31 C32 -53.91(12) . .
N4 Na2 C31 C32 74.79(13) 2_775 .
N6 Na2 C31 C32 -129.35(12) . .
N4 Na2 C31 C32 115.61(17) . .
C33 Na2 C31 C32 43.46(13) 2_775 .
C38 Na2 C31 C32 29.95(12) 2_775 .
Na2 Na2 C31 C32 88.90(12) 2_775 .
C24 C23 C32 C27 -5.1(3) . .
C24 C23 C32 C31 176.31(18) . .
C26 C27 C32 C23 6.1(2) . .
C28 C27 C32 C23 -175.08(17) . .
C26 C27 C32 C31 -175.27(16) . .
C28 C27 C32 C31 3.5(2) . .
N4 C31 C32 C23 -12.8(2) . .
C30 C31 C32 C23 172.51(17) . .
Na2 C31 C32 C23 -72.01(17) . .
N4 C31 C32 C27 168.65(15) . .
C30 C31 C32 C27 -6.1(2) . .
Na2 C31 C32 C27 109.42(15) . .
C31 N4 C33 C38 138.80(17) . .
Na2 N4 C33 C38 -51.35(16) 2_775 .
Na2 N4 C33 C38 31.18(18) . .
C31 N4 C33 C34 -45.3(2) . .
Na2 N4 C33 C34 124.51(15) 2_775 .
Na2 N4 C33 C34 -152.95(14) . .
C31 N4 C33 Na2 -169.85(17) . 2_775
Na2 N4 C33 Na2 82.54(7) . 2_775
N4 C33 C34 C35 -176.93(17) . .
C38 C33 C34 C35 -0.9(3) . .
Na2 C33 C34 C35 -104.0(2) 2_775 .
C33 C34 C35 C36 0.0(3) . .
C34 C35 C36 C37 0.9(3) . .
C35 C36 C37 C38 -0.8(3) . .
C36 C37 C38 C33 -0.3(3) . .
C36 C37 C38 Na2 100.2(2) . 2_775
N4 C33 C38 C37 177.26(17) . .
C34 C33 C38 C37 1.1(3) . .
Na2 C33 C38 C37 136.53(18) 2_775 .
N4 C33 C38 Na2 40.74(14) . 2_775
C34 C33 C38 Na2 -135.45(15) . 2_775
C40 N5 C41 C42 -170.2(2) . .
C39 N5 C41 C42 70.4(3) . .
Na2 N5 C41 C42 -44.1(2) . .
C44 N6 C42 C41 74.3(3) . .
C43 N6 C42 C41 -167.2(2) . .
Na2 N6 C42 C41 -38.8(3) . .
N5 C41 C42 N6 60.5(3) . .
