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#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/89/7028940.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_7028940
loop_
_publ_author_name
'Robinson, Sarah'
'Davies, E. Stephen'
'Lewis, William'
'Blake, Alexander J.'
'Liddle, Stephen T.'
_publ_section_title
;
 Alkali metal derivatives of an ortho-phenylene diamine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4351
_journal_page_last               4360
_journal_paper_doi               10.1039/c3dt52632a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C88 H132 N4 Na4 O4'
_chemical_formula_sum            'C88 H132 N4 Na4 O4'
_chemical_formula_weight         1401.94
_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           'enCIFer editing of SHELXL-97 created file'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.983(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6580(3)
_cell_length_b                   24.4174(5)
_cell_length_c                   16.7902(4)
_cell_measurement_reflns_used    7897
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.27
_cell_measurement_theta_min      3.62
_cell_volume                     4178.95(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19821
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.44
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.143
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2572
_exptl_crystal_size_mid          0.2331
_exptl_crystal_size_min          0.0919
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     1955
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0497
_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)+(0.0569P)²+1.8456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                6204
_reflns_number_total             8310
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52632a.txt
_cod_data_source_block           3
_cod_original_cell_volume        4178.93(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028940
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.70954(6) 0.42369(3) 0.27867(4) 0.03099(17) Uani 1 1 d U . .
Na2 Na 0.82047(7) 0.48305(3) 0.46072(4) 0.02924(16) Uani 1 1 d U . .
O1 O 0.4978(5) 0.4541(4) 0.2167(4) 0.0419(8) Uani 0.459(19) 1 d PDU A 1
O1A O 0.5052(4) 0.4664(3) 0.2304(4) 0.0428(8) Uani 0.541(19) 1 d PDU A 2
O2 O 0.6009(8) 0.3474(2) 0.2396(5) 0.0445(10) Uani 0.399(5) 1 d PDU A 1
O2A O 0.6085(5) 0.33371(15) 0.2481(3) 0.0409(7) Uani 0.601(5) 1 d PDU A 2
N1 N 0.82624(14) 0.50698(6) 0.31982(9) 0.0266(2) Uani 1 1 d DU A .
N2 N 0.90068(13) 0.40883(6) 0.39391(9) 0.0232(2) Uani 1 1 d DU A .
C1 C 0.95853(16) 0.49677(7) 0.34774(10) 0.0216(2) Uani 1 1 d U A .
C2 C 0.99887(15) 0.44418(7) 0.38905(10) 0.0203(2) Uani 1 1 d U . .
C3 C 1.13426(16) 0.43363(7) 0.42035(10) 0.0237(3) Uani 1 1 d U . .
H3 H 1.1622 0.4005 0.4498 0.028 Uiso 1 1 calc R . .
C4 C 1.22973(17) 0.47036(8) 0.40965(11) 0.0275(3) Uani 1 1 d U . .
H4 H 1.3203 0.4616 0.4305 0.033 Uiso 1 1 calc R A .
C5 C 1.19092(18) 0.51928(8) 0.36864(11) 0.0292(3) Uani 1 1 d U . .
H5 H 1.2548 0.5442 0.3609 0.035 Uiso 1 1 calc R . .
C6 C 1.05735(18) 0.53204(7) 0.33843(10) 0.0256(3) Uani 1 1 d U . .
H6 H 1.0325 0.5659 0.3105 0.031 Uiso 1 1 calc R A .
C7 C 0.7851(10) 0.5496(3) 0.2609(4) 0.0279(5) Uani 0.690(7) 1 d PDU A 1
C7A C 0.779(2) 0.5490(7) 0.2594(10) 0.0286(6) Uani 0.310(7) 1 d PDU A 2
C8 C 0.7793(7) 0.5414(2) 0.1770(4) 0.0228(4) Uani 0.690(7) 1 d PDU A 1
C8A C 0.7799(16) 0.5428(5) 0.1751(10) 0.0241(7) Uani 0.310(7) 1 d PDU A 2
C9 C 0.7220(9) 0.5802(3) 0.1158(5) 0.0233(7) Uani 0.690(7) 1 d PDU A 1
H9 H 0.7203 0.5733 0.0598 0.028 Uiso 0.690(7) 1 calc PR A 1
C9A C 0.710(2) 0.5831(7) 0.1192(11) 0.0237(10) Uani 0.310(7) 1 d PDU A 2
H9A H 0.7064 0.5800 0.0623 0.028 Uiso 0.310(7) 1 calc PR A 2
C10 C 0.6679(5) 0.6283(2) 0.1345(3) 0.0259(7) Uani 0.690(7) 1 d PDU A 1
C10A C 0.6456(12) 0.6268(5) 0.1427(6) 0.0259(10) Uani 0.310(7) 1 d PDU A 2
C11 C 0.6795(4) 0.63849(16) 0.2180(2) 0.0286(7) Uani 0.690(7) 1 d PDU A 1
H11 H 0.6459 0.6718 0.2327 0.034 Uiso 0.690(7) 1 calc PR A 1
C11A C 0.6439(9) 0.6292(4) 0.2248(5) 0.0267(10) Uani 0.310(7) 1 d PDU A 2
H11A H 0.5965 0.6580 0.2409 0.032 Uiso 0.310(7) 1 calc PR A 2
C12 C 0.7392(4) 0.60121(16) 0.2806(2) 0.0296(6) Uani 0.690(7) 1 d PDU A 1
C12A C 0.7083(9) 0.5915(4) 0.2847(5) 0.0293(9) Uani 0.310(7) 1 d PDU A 2
C13 C 0.83447(17) 0.49061(7) 0.14750(11) 0.0254(3) Uani 1 1 d DU . .
H13 H 0.8780 0.4681 0.1977 0.030 Uiso 0.690(7) 1 calc PR A 1
H13A H 0.8776 0.4686 0.1983 0.030 Uiso 0.310(7) 1 calc PR A 2
C14 C 0.72542(19) 0.45552(8) 0.08994(12) 0.0307(4) Uani 1 1 d DU A .
H14A H 0.6610 0.4458 0.1189 0.046 Uiso 1 1 calc R . .
H14B H 0.7637 0.4221 0.0747 0.046 Uiso 1 1 calc R . .
H14C H 0.6821 0.4763 0.0395 0.046 Uiso 1 1 calc R . .
C15 C 0.9377(2) 0.50408(10) 0.10346(14) 0.0416(5) Uani 1 1 d DU A .
H15A H 0.8972 0.5254 0.0530 0.062 Uiso 1 1 calc R . .
H15B H 0.9736 0.4700 0.0883 0.062 Uiso 1 1 calc R . .
H15C H 1.0086 0.5255 0.1408 0.062 Uiso 1 1 calc R . .
C16 C 0.5916(5) 0.6680(3) 0.0673(3) 0.0289(8) Uani 0.690(7) 1 d PDU A 1
H16 H 0.6091 0.6591 0.0134 0.035 Uiso 0.690(7) 1 calc PR A 1
C16A C 0.5699(11) 0.6670(6) 0.0773(8) 0.0272(12) Uani 0.310(7) 1 d PDU A 2
H16A H 0.5745 0.6512 0.0232 0.033 Uiso 0.310(7) 1 calc PR A 2
C17 C 0.4446(5) 0.6624(3) 0.0566(4) 0.0339(13) Uani 0.690(7) 1 d PDU A 1
H17A H 0.4177 0.6243 0.0433 0.051 Uiso 0.690(7) 1 calc PR A 1
H17B H 0.3956 0.6863 0.0113 0.051 Uiso 0.690(7) 1 calc PR A 1
H17C H 0.4264 0.6730 0.1084 0.051 Uiso 0.690(7) 1 calc PR A 1
C17A C 0.4224(11) 0.6666(7) 0.0707(10) 0.033(2) Uani 0.310(7) 1 d PDU A 2
H17D H 0.3879 0.6294 0.0585 0.050 Uiso 0.310(7) 1 calc PR A 2
H17E H 0.3754 0.6913 0.0258 0.050 Uiso 0.310(7) 1 calc PR A 2
H17F H 0.4104 0.6790 0.1235 0.050 Uiso 0.310(7) 1 calc PR A 2
C18 C 0.6295(14) 0.7282(3) 0.0903(8) 0.0386(16) Uani 0.690(7) 1 d PDU A 1
H18A H 0.6182 0.7364 0.1449 0.058 Uiso 0.690(7) 1 calc PR A 1
H18B H 0.5730 0.7524 0.0483 0.058 Uiso 0.690(7) 1 calc PR A 1
H18C H 0.7213 0.7341 0.0922 0.058 Uiso 0.690(7) 1 calc PR A 1
C18A C 0.638(3) 0.7231(6) 0.0830(17) 0.034(2) Uani 0.310(7) 1 d PDU A 2
H18D H 0.6350 0.7417 0.1342 0.052 Uiso 0.310(7) 1 calc PR A 2
H18E H 0.5923 0.7454 0.0348 0.052 Uiso 0.310(7) 1 calc PR A 2
H18F H 0.7293 0.7178 0.0838 0.052 Uiso 0.310(7) 1 calc PR A 2
C19 C 0.7421(4) 0.61352(16) 0.3697(2) 0.0361(7) Uani 0.690(7) 1 d PDU A 1
H19 H 0.8132 0.5906 0.4068 0.043 Uiso 0.690(7) 1 calc PR A 1
C19A C 0.6962(10) 0.5962(3) 0.3729(5) 0.0355(11) Uani 0.310(7) 1 d PDU A 2
H19A H 0.7745 0.5772 0.4103 0.043 Uiso 0.310(7) 1 calc PR A 2
C20 C 0.6132(4) 0.5960(2) 0.3842(2) 0.0489(9) Uani 0.690(7) 1 d PDU A 1
H20A H 0.5405 0.6162 0.3464 0.073 Uiso 0.690(7) 1 calc PR A 1
H20B H 0.6161 0.6038 0.4420 0.073 Uiso 0.690(7) 1 calc PR A 1
H20C H 0.6001 0.5566 0.3736 0.073 Uiso 0.690(7) 1 calc PR A 1
C20A C 0.5762(9) 0.5647(5) 0.3797(5) 0.0494(17) Uani 0.310(7) 1 d PDU A 2
H20D H 0.5743 0.5649 0.4377 0.074 Uiso 0.310(7) 1 calc PR A 2
H20E H 0.5807 0.5269 0.3614 0.074 Uiso 0.310(7) 1 calc PR A 2
H20F H 0.4965 0.5822 0.3444 0.074 Uiso 0.310(7) 1 calc PR A 2
C21 C 0.7741(5) 0.67376(17) 0.3947(2) 0.0523(11) Uani 0.690(7) 1 d PDU A 1
H21A H 0.8541 0.6846 0.3812 0.079 Uiso 0.690(7) 1 calc PR A 1
H21B H 0.7875 0.6779 0.4546 0.079 Uiso 0.690(7) 1 calc PR A 1
H21C H 0.7011 0.6971 0.3641 0.079 Uiso 0.690(7) 1 calc PR A 1
C21A C 0.7033(12) 0.6556(4) 0.4025(5) 0.055(2) Uani 0.310(7) 1 d PDU A 2
H21D H 0.6215 0.6745 0.3736 0.082 Uiso 0.310(7) 1 calc PR A 2
H21E H 0.7772 0.6740 0.3902 0.082 Uiso 0.310(7) 1 calc PR A 2
H21F H 0.7156 0.6564 0.4627 0.082 Uiso 0.310(7) 1 calc PR A 2
C22 C 0.928(3) 0.3525(5) 0.4077(14) 0.0267(6) Uani 0.436(4) 1 d PDU A 1
C22A C 0.933(2) 0.3528(4) 0.4061(11) 0.0262(5) Uani 0.564(4) 1 d PDU A 2
C23 C 0.9755(10) 0.3210(5) 0.3506(5) 0.0278(6) Uani 0.436(4) 1 d PDU A 1
C23A C 0.9862(8) 0.3214(4) 0.3533(4) 0.0281(5) Uani 0.564(4) 1 d PDU A 2
C24 C 0.9760(6) 0.2638(3) 0.3645(4) 0.0275(8) Uani 0.436(4) 1 d PDU A 1
H24 H 1.0099 0.2411 0.3298 0.033 Uiso 0.436(4) 1 calc PR A 1
C24A C 1.0130(4) 0.2654(2) 0.3634(3) 0.0266(7) Uani 0.564(4) 1 d PDU A 2
H24A H 1.0491 0.2468 0.3254 0.032 Uiso 0.564(4) 1 calc PR A 2
C25 C 0.9306(5) 0.23812(18) 0.4253(3) 0.0273(7) Uani 0.436(4) 1 d PDU A 1
C25A C 0.9876(4) 0.23681(14) 0.4281(2) 0.0244(6) Uani 0.564(4) 1 d PDU A 2
C26 C 0.8800(5) 0.2713(2) 0.4749(3) 0.0253(7) Uani 0.436(4) 1 d PDU A 1
H26 H 0.8482 0.2544 0.5162 0.030 Uiso 0.436(4) 1 calc PR A 1
C26A C 0.9355(4) 0.26617(15) 0.4821(2) 0.0252(6) Uani 0.564(4) 1 d PDU A 2
H26A H 0.9180 0.2475 0.5274 0.030 Uiso 0.564(4) 1 calc PR A 2
C27 C 0.8729(6) 0.3283(2) 0.4678(4) 0.0270(7) Uani 0.436(4) 1 d PDU A 1
C27A C 0.9081(4) 0.32222(18) 0.4722(3) 0.0253(6) Uani 0.564(4) 1 d PDU A 2
C28 C 1.01121(18) 0.34581(8) 0.27615(11) 0.0281(3) Uani 1 1 d DU . .
H28 H 1.0030 0.3865 0.2792 0.034 Uiso 0.436(4) 1 calc PR A 1
H28A H 1.0030 0.3865 0.2792 0.034 Uiso 0.564(4) 1 calc PR A 2
C29 C 0.91160(19) 0.32630(8) 0.19555(11) 0.0323(4) Uani 1 1 d DU A .
H29A H 0.9203 0.2867 0.1898 0.048 Uiso 1 1 calc R . .
H29B H 0.9281 0.3450 0.1479 0.048 Uiso 1 1 calc R . .
H29C H 0.8226 0.3348 0.1974 0.048 Uiso 1 1 calc R . .
C30 C 1.1509(2) 0.33292(10) 0.27370(14) 0.0419(5) Uani 1 1 d DU A .
H30A H 1.1605 0.2933 0.2684 0.063 Uiso 1 1 calc R . .
H30B H 1.2141 0.3458 0.3252 0.063 Uiso 1 1 calc R . .
H30C H 1.1672 0.3514 0.2259 0.063 Uiso 1 1 calc R . .
C31 C 0.9382(5) 0.17635(18) 0.4378(3) 0.0296(8) Uani 0.436(4) 1 d PDU A 1
H31 H 0.8684 0.1662 0.4641 0.036 Uiso 0.436(4) 1 calc PR A 1
C31A C 1.0182(4) 0.17585(13) 0.4418(2) 0.0256(6) Uani 0.564(4) 1 d PDU A 2
H31A H 1.0514 0.1626 0.3953 0.031 Uiso 0.564(4) 1 calc PR A 2
C32 C 0.9101(6) 0.14471(19) 0.3568(3) 0.0463(12) Uani 0.436(4) 1 d PDU A 1
H32A H 0.8282 0.1580 0.3179 0.069 Uiso 0.436(4) 1 calc PR A 1
H32B H 0.9017 0.1057 0.3677 0.069 Uiso 0.436(4) 1 calc PR A 1
H32C H 0.9823 0.1500 0.3325 0.069 Uiso 0.436(4) 1 calc PR A 1
C32A C 0.8947(3) 0.14298(14) 0.4393(3) 0.0362(8) Uani 0.564(4) 1 d PDU A 2
H32D H 0.8581 0.1562 0.4830 0.054 Uiso 0.564(4) 1 calc PR A 2
H32E H 0.9174 0.1041 0.4486 0.054 Uiso 0.564(4) 1 calc PR A 2
H32F H 0.8297 0.1475 0.3848 0.054 Uiso 0.564(4) 1 calc PR A 2
C33 C 1.0689(5) 0.1597(2) 0.4986(4) 0.0328(10) Uani 0.436(4) 1 d PDU A 1
H33A H 1.1397 0.1673 0.4738 0.049 Uiso 0.436(4) 1 calc PR A 1
H33B H 1.0674 0.1205 0.5107 0.049 Uiso 0.436(4) 1 calc PR A 1
H33C H 1.0837 0.1806 0.5503 0.049 Uiso 0.436(4) 1 calc PR A 1
C33A C 1.1257(4) 0.16610(17) 0.5234(3) 0.0323(8) Uani 0.564(4) 1 d PDU A 2
H33D H 1.2038 0.1873 0.5234 0.048 Uiso 0.564(4) 1 calc PR A 2
H33E H 1.1478 0.1270 0.5289 0.048 Uiso 0.564(4) 1 calc PR A 2
H33F H 1.0946 0.1777 0.5702 0.048 Uiso 0.564(4) 1 calc PR A 2
C34 C 0.8080(6) 0.3608(3) 0.5219(4) 0.0268(9) Uani 0.436(4) 1 d PDU A 1
H34 H 0.8563 0.3964 0.5347 0.032 Uiso 0.436(4) 1 calc PR A 1
C34A C 0.8470(5) 0.35240(19) 0.5307(3) 0.0263(8) Uani 0.564(4) 1 d PDU A 2
H34A H 0.8854 0.3901 0.5389 0.032 Uiso 0.564(4) 1 calc PR A 2
C35 C 0.6654(6) 0.3748(3) 0.4754(4) 0.0322(12) Uani 0.436(4) 1 d PDU A 1
H35A H 0.6617 0.3929 0.4226 0.048 Uiso 0.436(4) 1 calc PR A 1
H35B H 0.6299 0.3994 0.5096 0.048 Uiso 0.436(4) 1 calc PR A 1
H35C H 0.6133 0.3411 0.4641 0.048 Uiso 0.436(4) 1 calc PR A 1
C35A C 0.6985(5) 0.3585(2) 0.4900(3) 0.0324(10) Uani 0.564(4) 1 d PDU A 2
H35D H 0.6826 0.3761 0.4354 0.049 Uiso 0.564(4) 1 calc PR A 2
H35E H 0.6611 0.3811 0.5256 0.049 Uiso 0.564(4) 1 calc PR A 2
H35F H 0.6573 0.3223 0.4830 0.049 Uiso 0.564(4) 1 calc PR A 2
C36 C 0.8152(7) 0.3343(3) 0.6051(3) 0.0342(12) Uani 0.436(4) 1 d PDU A 1
H36A H 0.7638 0.3003 0.5955 0.051 Uiso 0.436(4) 1 calc PR A 1
H36B H 0.7796 0.3595 0.6384 0.051 Uiso 0.436(4) 1 calc PR A 1
H36C H 0.9068 0.3259 0.6349 0.051 Uiso 0.436(4) 1 calc PR A 1
C36A C 0.8729(6) 0.3263(2) 0.6170(3) 0.0377(11) Uani 0.564(4) 1 d PDU A 2
H36D H 0.8283 0.2908 0.6116 0.056 Uiso 0.564(4) 1 calc PR A 2
H36E H 0.8395 0.3503 0.6528 0.056 Uiso 0.564(4) 1 calc PR A 2
H36F H 0.9674 0.3210 0.6416 0.056 Uiso 0.564(4) 1 calc PR A 2
C37 C 0.4457(8) 0.4956(5) 0.1559(6) 0.0449(11) Uani 0.459(19) 1 d PDU A 1
H37A H 0.4404 0.4818 0.0996 0.054 Uiso 0.459(19) 1 calc PR A 1
H37B H 0.5036 0.5282 0.1672 0.054 Uiso 0.459(19) 1 calc PR A 1
C37A C 0.4526(6) 0.5108(4) 0.1723(5) 0.0446(10) Uani 0.541(19) 1 d PDU A 2
H37C H 0.4561 0.5014 0.1156 0.053 Uiso 0.541(19) 1 calc PR A 2
H37D H 0.5024 0.5451 0.1904 0.053 Uiso 0.541(19) 1 calc PR A 2
C38 C 0.3100(9) 0.5110(5) 0.1603(7) 0.0470(12) Uani 0.459(19) 1 d PDU A 1
H38A H 0.2485 0.5167 0.1040 0.056 Uiso 0.459(19) 1 calc PR A 1
H38B H 0.3126 0.5446 0.1938 0.056 Uiso 0.459(19) 1 calc PR A 1
C38A C 0.3112(8) 0.5168(4) 0.1741(6) 0.0471(11) Uani 0.541(19) 1 d PDU A 2
H38C H 0.2541 0.5303 0.1200 0.056 Uiso 0.541(19) 1 calc PR A 2
H38D H 0.3050 0.5422 0.2187 0.056 Uiso 0.541(19) 1 calc PR A 2
C39 C 0.2714(8) 0.4611(6) 0.2026(8) 0.0454(11) Uani 0.459(19) 1 d PDU A 1
H39A H 0.2406 0.4305 0.1631 0.055 Uiso 0.459(19) 1 calc PR A 1
H39B H 0.2034 0.4701 0.2301 0.055 Uiso 0.459(19) 1 calc PR A 1
C39A C 0.2736(7) 0.4585(5) 0.1914(7) 0.0472(12) Uani 0.541(19) 1 d PDU A 2
H39C H 0.2005 0.4588 0.2166 0.057 Uiso 0.541(19) 1 calc PR A 2
H39D H 0.2472 0.4366 0.1394 0.057 Uiso 0.541(19) 1 calc PR A 2
C40 C 0.4040(8) 0.4486(5) 0.2660(5) 0.0449(10) Uani 0.459(19) 1 d PDU A 1
H40A H 0.4238 0.4751 0.3126 0.054 Uiso 0.459(19) 1 calc PR A 1
H40B H 0.4056 0.4111 0.2886 0.054 Uiso 0.459(19) 1 calc PR A 1
C40A C 0.3974(6) 0.4355(4) 0.2517(5) 0.0446(10) Uani 0.541(19) 1 d PDU A 2
H40C H 0.3989 0.4423 0.3101 0.054 Uiso 0.541(19) 1 calc PR A 2
H40D H 0.4050 0.3957 0.2433 0.054 Uiso 0.541(19) 1 calc PR A 2
C41 C 0.5087(8) 0.3409(3) 0.1577(4) 0.0515(11) Uani 0.399(5) 1 d PDU A 1
H41A H 0.5502 0.3507 0.1140 0.062 Uiso 0.399(5) 1 calc PR A 1
H41B H 0.4311 0.3646 0.1515 0.062 Uiso 0.399(5) 1 calc PR A 1
C41A C 0.5192(5) 0.3180(2) 0.1693(3) 0.0557(9) Uani 0.601(5) 1 d PDU A 2
H41C H 0.5195 0.3457 0.1262 0.067 Uiso 0.601(5) 1 calc PR A 2
H41D H 0.4289 0.3148 0.1737 0.067 Uiso 0.601(5) 1 calc PR A 2
C42 C 0.4701(7) 0.2826(3) 0.1511(4) 0.0589(13) Uani 0.399(5) 1 d PDU A 1
H42A H 0.4584 0.2688 0.0939 0.071 Uiso 0.399(5) 1 calc PR A 1
H42B H 0.3872 0.2773 0.1655 0.071 Uiso 0.399(5) 1 calc PR A 1
C42A C 0.5652(4) 0.26395(18) 0.1468(2) 0.0517(9) Uani 0.601(5) 1 d PDU A 2
H42C H 0.6272 0.2688 0.1134 0.062 Uiso 0.601(5) 1 calc PR A 2
H42D H 0.4904 0.2413 0.1148 0.062 Uiso 0.601(5) 1 calc PR A 2
C43 C 0.5823(7) 0.2534(3) 0.2129(4) 0.0447(10) Uani 0.399(5) 1 d PDU A 1
H43A H 0.6564 0.2466 0.1897 0.054 Uiso 0.399(5) 1 calc PR A 1
H43B H 0.5538 0.2183 0.2315 0.054 Uiso 0.399(5) 1 calc PR A 1
C43A C 0.6341(5) 0.23764(19) 0.2318(3) 0.0488(8) Uani 0.601(5) 1 d PDU A 2
H43C H 0.5842 0.2056 0.2422 0.059 Uiso 0.601(5) 1 calc PR A 2
H43D H 0.7242 0.2259 0.2347 0.059 Uiso 0.601(5) 1 calc PR A 2
C44 C 0.6173(11) 0.2957(3) 0.2829(5) 0.0423(10) Uani 0.399(5) 1 d PDU A 1
H44A H 0.5578 0.2929 0.3182 0.051 Uiso 0.399(5) 1 calc PR A 1
H44B H 0.7089 0.2910 0.3182 0.051 Uiso 0.399(5) 1 calc PR A 1
C44A C 0.6362(7) 0.28321(19) 0.2941(3) 0.0421(8) Uani 0.601(5) 1 d PDU A 2
H44C H 0.5693 0.2763 0.3232 0.050 Uiso 0.601(5) 1 calc PR A 2
H44D H 0.7234 0.2851 0.3361 0.050 Uiso 0.601(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
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
O2 Na1 O1 77.1(3) . .
O2 Na1 O1A 85.3(3) . .
O1 Na1 O1A 9.2(2) . .
O2 Na1 N1 179.4(2) . .
O1 Na1 N1 102.4(2) . .
O1A Na1 N1 94.3(2) . .
O2 Na1 N2 111.35(19) . .
O1 Na1 N2 154.2(2) . .
O1A Na1 N2 146.7(2) . .
N1 Na1 N2 69.22(5) . .
O2 Na1 O2A 6.7(3) . .
O1 Na1 O2A 83.2(2) . .
O1A Na1 O2A 91.1(2) . .
N1 Na1 O2A 173.89(12) . .
N2 Na1 O2A 104.68(12) . .
O2 Na1 C1 156.0(2) . .
O1 Na1 C1 126.5(2) . .
O1A Na1 C1 118.56(19) . .
N1 Na1 C1 24.37(5) . .
N2 Na1 C1 49.94(5) . .
O2A Na1 C1 150.29(13) . .
O2 Na1 Na2 132.1(2) . .
O1 Na1 Na2 108.4(2) . .
O1A Na1 Na2 99.9(2) . .
N1 Na1 Na2 48.32(4) . .
N2 Na1 Na2 47.34(4) . .
O2A Na1 Na2 127.79(12) . .
C1 Na1 Na2 50.61(3) . .
N2 Na2 N1 67.61(5) . .
N2 Na2 C4 152.73(6) . 3_766
N1 Na2 C4 139.33(6) . 3_766
N2 Na2 C2 30.57(5) . .
N1 Na2 C2 55.63(5) . .
C4 Na2 C2 148.79(6) 3_766 .
N2 Na2 C1 55.64(5) . .
N1 Na2 C1 30.00(5) . .
C4 Na2 C1 142.72(6) 3_766 .
C2 Na2 C1 31.18(5) . .
N2 Na2 C3 150.25(6) . 3_766
N1 Na2 C3 117.91(6) . 3_766
C4 Na2 C3 29.83(5) 3_766 3_766
C2 Na2 C3 125.27(6) . 3_766
C1 Na2 C3 112.99(6) . 3_766
N2 Na2 C5 124.48(6) . 3_766
N1 Na2 C5 167.32(6) . 3_766
C4 Na2 C5 28.32(6) 3_766 3_766
C2 Na2 C5 132.09(6) . 3_766
C1 Na2 C5 150.61(6) . 3_766
C3 Na2 C5 49.97(5) 3_766 3_766
N2 Na2 Na1 46.75(4) . .
N1 Na2 Na1 46.36(4) . .
C4 Na2 Na1 148.58(5) 3_766 .
C2 Na2 Na1 62.49(4) . .
C1 Na2 Na1 61.87(4) . .
C3 Na2 Na1 158.37(5) 3_766 .
C5 Na2 Na1 143.55(5) 3_766 .
N2 Na2 Na2 82.30(4) . 3_766
N1 Na2 Na2 88.64(4) . 3_766
C4 Na2 Na2 92.66(5) 3_766 3_766
C2 Na2 Na2 57.10(4) . 3_766
C1 Na2 Na2 61.20(4) . 3_766
C3 Na2 Na2 69.08(4) 3_766 3_766
C5 Na2 Na2 89.41(4) 3_766 3_766
Na1 Na2 Na2 118.55(3) . 3_766
C37 O1 C40 106.2(5) . .
C37 O1 Na1 132.2(4) . .
C40 O1 Na1 116.7(4) . .
C37A O1A C40A 111.2(4) . .
C37A O1A Na1 134.6(4) . .
C40A O1A Na1 113.1(4) . .
C44 O2 C41 109.3(5) . .
C44 O2 Na1 128.2(4) . .
C41 O2 Na1 122.1(4) . .
C41A O2A C44A 104.0(3) . .
C41A O2A Na1 124.6(3) . .
C44A O2A Na1 130.6(3) . .
C1 N1 C7 116.8(5) . .
C1 N1 C7A 119.1(10) . .
C1 N1 Na1 109.98(11) . .
C7 N1 Na1 113.4(5) . .
C7A N1 Na1 111.3(10) . .
C1 N1 Na2 86.56(10) . .
C7 N1 Na2 139.4(3) . .
C7A N1 Na2 138.9(6) . .
Na1 N1 Na2 85.31(6) . .
C2 N2 C22 119.9(11) . .
C2 N2 C22A 117.3(8) . .
C2 N2 Na1 109.83(10) . .
C22 N2 Na1 111.4(14) . .
C22A N2 Na1 112.2(10) . .
C2 N2 Na2 86.30(10) . .
C22 N2 Na2 137.6(5) . .
C22A N2 Na2 139.9(4) . .
Na1 N2 Na2 85.90(5) . .
N1 C1 C6 125.43(16) . .
N1 C1 C2 116.85(15) . .
C6 C1 C2 117.71(15) . .
N1 C1 Na2 63.43(9) . .
C6 C1 Na2 136.39(12) . .
C2 C1 Na2 72.98(9) . .
N1 C1 Na1 45.65(9) . .
C6 C1 Na1 153.11(11) . .
C2 C1 Na1 77.00(9) . .
Na2 C1 Na1 67.52(4) . .
N2 C2 C3 125.24(15) . .
N2 C2 C1 117.07(14) . .
C3 C2 C1 117.69(15) . .
N2 C2 Na2 63.13(9) . .
C3 C2 Na2 132.52(12) . .
C1 C2 Na2 75.84(9) . .
C4 C3 C2 122.44(16) . .
C4 C3 Na2 69.29(10) . 3_766
C2 C3 Na2 94.46(11) . 3_766
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
Na2 C3 H3 106.6 3_766 .
C5 C4 C3 119.53(16) . .
C5 C4 Na2 86.28(11) . 3_766
C3 C4 Na2 80.88(10) . 3_766
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
Na2 C4 H4 102.8 3_766 .
C4 C5 C6 119.88(16) . .
C4 C5 Na2 65.39(10) . 3_766
C6 C5 Na2 91.76(11) . 3_766
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
Na2 C5 H5 112.6 3_766 .
C5 C6 C1 122.66(17) . .
C5 C6 H6 118.7 . .
C1 C6 H6 118.7 . .
C8 C7 N1 120.7(6) . .
C8 C7 C12 116.1(4) . .
N1 C7 C12 123.1(5) . .
C12A C7A C8A 122.1(10) . .
C12A C7A N1 114.8(11) . .
C8A C7A N1 121.8(12) . .
C9 C8 C7 121.4(5) . .
C9 C8 C13 116.2(5) . .
C7 C8 C13 122.4(6) . .
C9A C8A C7A 115.5(11) . .
C9A C8A C13 123.6(10) . .
C7A C8A C13 120.2(12) . .
C10 C9 C8 122.0(5) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C10A C9A C8A 123.8(13) . .
C10A C9A H9A 118.1 . .
C8A C9A H9A 118.1 . .
C9 C10 C11 117.3(4) . .
C9 C10 C16 122.6(4) . .
C11 C10 C16 120.0(4) . .
C9A C10A C11A 117.8(10) . .
C9A C10A C16A 119.6(10) . .
C11A C10A C16A 122.3(8) . .
C10 C11 C12 121.9(3) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C10A C11A C12A 123.0(8) . .
C10A C11A H11A 118.5 . .
C12A C11A H11A 118.5 . .
C11 C12 C7 120.9(4) . .
C11 C12 C19 119.2(3) . .
C7 C12 C19 119.6(4) . .
C11A C12A C7A 117.6(8) . .
C11A C12A C19A 119.2(7) . .
C7A C12A C19A 123.2(8) . .
C8 C13 C15 112.6(3) . .
C8A C13 C15 111.0(6) . .
C8 C13 C14 111.5(3) . .
C8A C13 C14 111.8(6) . .
C15 C13 C14 109.53(16) . .
C8 C13 H13 107.7 . .
C8A C13 H13 109.1 . .
C15 C13 H13 107.7 . .
C14 C13 H13 107.7 . .
C8 C13 H13A 106.7 . .
C8A C13 H13A 108.1 . .
C15 C13 H13A 108.1 . .
C14 C13 H13A 108.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 C17 109.6(3) . .
C10 C16 C18 112.1(5) . .
C17 C16 C18 107.4(8) . .
C10 C16 H16 109.2 . .
C17 C16 H16 109.2 . .
C18 C16 H16 109.2 . .
C10A C16A C18A 112.9(10) . .
C10A C16A C17A 111.3(8) . .
C18A C16A C17A 117.4(18) . .
C10A C16A H16A 104.6 . .
C18A C16A H16A 104.6 . .
C17A C16A H16A 104.6 . .
C16A C17A H17D 109.5 . .
C16A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C16A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C16A C18A H18D 109.5 . .
C16A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C16A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C12 C19 C20 110.0(3) . .
C12 C19 C21 113.4(3) . .
C20 C19 C21 111.3(3) . .
C12 C19 H19 107.3 . .
C20 C19 H19 107.3 . .
C21 C19 H19 107.3 . .
C20A C19A C21A 114.6(8) . .
C20A C19A C12A 110.2(6) . .
C21A C19A C12A 112.2(6) . .
C20A C19A H19A 106.4 . .
C21A C19A H19A 106.4 . .
C12A C19A H19A 106.4 . .
C19A C20A H20D 109.5 . .
C19A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C19A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C19A C21A H21D 109.5 . .
C19A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C19A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
N2 C22 C27 114.3(8) . .
N2 C22 C23 120.6(9) . .
C27 C22 C23 123.2(9) . .
C23A C22A N2 124.2(7) . .
C23A C22A C27A 113.9(6) . .
N2 C22A C27A 121.8(6) . .
C24 C23 C22 113.8(7) . .
C24 C23 C28 122.3(7) . .
C22 C23 C28 123.6(9) . .
C24A C23A C22A 124.2(6) . .
C24A C23A C28 114.0(5) . .
C22A C23A C28 121.7(7) . .
C25 C24 C23 125.3(6) . .
C25 C24 H24 117.3 . .
C23 C24 H24 117.3 . .
C25A C24A C23A 120.6(4) . .
C25A C24A H24A 119.7 . .
C23A C24A H24A 119.7 . .
C26 C25 C24 117.2(5) . .
C26 C25 C31 120.8(4) . .
C24 C25 C31 122.0(5) . .
C24A C25A C26A 117.3(3) . .
C24A C25A C31A 121.9(3) . .
C26A C25A C31A 120.8(3) . .
C25 C26 C27 123.6(5) . .
C25 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C25A C26A C27A 122.4(3) . .
C25A C26A H26A 118.8 . .
C27A C26A H26A 118.8 . .
C26 C27 C22 116.6(6) . .
C26 C27 C34 119.5(5) . .
C22 C27 C34 123.9(6) . .
C26A C27A C22A 121.6(4) . .
C26A C27A C34A 120.8(4) . .
C22A C27A C34A 117.5(5) . .
C23A C28 C29 112.5(4) . .
C23A C28 C30 110.8(3) . .
C29 C28 C30 109.89(16) . .
C29 C28 C23 108.9(4) . .
C30 C28 C23 114.5(4) . .
C23A C28 H28 107.9 . .
C29 C28 H28 107.8 . .
C30 C28 H28 107.8 . .
C23 C28 H28 107.8 . .
C23A C28 H28A 107.8 . .
C29 C28 H28A 107.8 . .
C30 C28 H28A 107.8 . .
C23 C28 H28A 107.7 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C25 113.1(4) . .
C32 C31 C33 111.5(4) . .
C25 C31 C33 111.1(4) . .
C32 C31 H31 106.9 . .
C25 C31 H31 106.9 . .
C33 C31 H31 106.9 . .
C33A C31A C25A 111.0(3) . .
C33A C31A C32A 110.9(3) . .
C25A C31A C32A 111.3(3) . .
C33A C31A H31A 107.8 . .
C25A C31A H31A 107.8 . .
C32A C31A H31A 107.8 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C27 C34 C36 114.7(5) . .
C27 C34 C35 111.7(4) . .
C36 C34 C35 109.8(5) . .
C27 C34 H34 106.7 . .
C36 C34 H34 106.7 . .
C35 C34 H34 106.7 . .
C27A C34A C36A 114.6(3) . .
C27A C34A C35A 109.9(3) . .
C36A C34A C35A 109.8(4) . .
C27A C34A H34A 107.4 . .
C36A C34A H34A 107.4 . .
C35A C34A H34A 107.4 . .
C34A C35A H35D 109.5 . .
C34A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C34A C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C34A C36A H36D 109.5 . .
C34A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C34A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
O1 C37 C38 108.5(5) . .
O1 C37 H37A 110.0 . .
C38 C37 H37A 110.0 . .
O1 C37 H37B 110.0 . .
C38 C37 H37B 110.0 . .
H37A C37 H37B 108.4 . .
O1A C37A C38A 104.3(4) . .
O1A C37A H37C 110.9 . .
C38A C37A H37C 110.9 . .
O1A C37A H37D 110.9 . .
C38A C37A H37D 110.9 . .
H37C C37A H37D 108.9 . .
C37 C38 C39 102.4(6) . .
C37 C38 H38A 111.3 . .
C39 C38 H38A 111.3 . .
C37 C38 H38B 111.3 . .
C39 C38 H38B 111.3 . .
H38A C38 H38B 109.2 . .
C37A C38A C39A 103.3(5) . .
C37A C38A H38C 111.1 . .
C39A C38A H38C 111.1 . .
C37A C38A H38D 111.1 . .
C39A C38A H38D 111.1 . .
H38C C38A H38D 109.1 . .
C38 C39 C40 99.4(6) . .
C38 C39 H39A 111.9 . .
C40 C39 H39A 111.9 . .
C38 C39 H39B 111.9 . .
C40 C39 H39B 111.9 . .
H39A C39 H39B 109.6 . .
C40A C39A C38A 104.2(6) . .
C40A C39A H39C 110.9 . .
C38A C39A H39C 110.9 . .
C40A C39A H39D 110.9 . .
C38A C39A H39D 110.9 . .
H39C C39A H39D 108.9 . .
O1 C40 C39 103.4(5) . .
O1 C40 H40A 111.1 . .
C39 C40 H40A 111.1 . .
O1 C40 H40B 111.1 . .
C39 C40 H40B 111.1 . .
H40A C40 H40B 109.1 . .
O1A C40A C39A 103.4(5) . .
O1A C40A H40C 111.1 . .
C39A C40A H40C 111.1 . .
O1A C40A H40D 111.1 . .
C39A C40A H40D 111.1 . .
H40C C40A H40D 109.0 . .
O2 C41 C42 105.9(5) . .
O2 C41 H41A 110.5 . .
C42 C41 H41A 110.5 . .
O2 C41 H41B 110.5 . .
C42 C41 H41B 110.5 . .
H41A C41 H41B 108.7 . .
O2A C41A C42A 106.9(4) . .
O2A C41A H41C 110.3 . .
C42A C41A H41C 110.3 . .
O2A C41A H41D 110.3 . .
C42A C41A H41D 110.3 . .
H41C C41A H41D 108.6 . .
C41 C42 C43 104.8(5) . .
C41 C42 H42A 110.8 . .
C43 C42 H42A 110.8 . .
C41 C42 H42B 110.8 . .
C43 C42 H42B 110.8 . .
H42A C42 H42B 108.9 . .
C41A C42A C43A 103.7(3) . .
C41A C42A H42C 111.0 . .
C43A C42A H42C 111.0 . .
C41A C42A H42D 111.0 . .
C43A C42A H42D 111.0 . .
H42C C42A H42D 109.0 . .
C42 C43 C44 100.1(5) . .
C42 C43 H43A 111.8 . .
C44 C43 H43A 111.8 . .
C42 C43 H43B 111.8 . .
C44 C43 H43B 111.8 . .
H43A C43 H43B 109.5 . .
C44A C43A C42A 103.8(4) . .
C44A C43A H43C 111.0 . .
C42A C43A H43C 111.0 . .
C44A C43A H43D 111.0 . .
C42A C43A H43D 111.0 . .
H43C C43A H43D 109.0 . .
O2 C44 C43 103.8(5) . .
O2 C44 H44A 111.0 . .
C43 C44 H44A 111.0 . .
O2 C44 H44B 111.0 . .
C43 C44 H44B 111.0 . .
H44A C44 H44B 109.0 . .
O2A C44A C43A 107.4(4) . .
O2A C44A H44C 110.2 . .
C43A C44A H44C 110.2 . .
O2A C44A H44D 110.2 . .
C43A C44A H44D 110.2 . .
H44C C44A H44D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O2 2.190(5) .
Na1 O1 2.314(5) .
Na1 O1A 2.336(5) .
Na1 N1 2.3788(18) .
Na1 N2 2.3923(15) .
Na1 O2A 2.434(3) .
Na1 C1 3.1263(18) .
Na1 Na2 3.2758(10) .
Na2 N2 2.4153(16) .
Na2 N1 2.4549(16) .
Na2 C4 2.6453(19) 3_766
Na2 C2 2.7020(18) .
Na2 C1 2.7398(18) .
Na2 C3 2.7922(19) 3_766
Na2 C5 2.9035(19) 3_766
O1 C37 1.432(7) .
O1 C40 1.478(9) .
O1A C37A 1.456(7) .
O1A C40A 1.503(8) .
O2 C44 1.441(7) .
O2 C41 1.447(7) .
O2A C41A 1.438(5) .
O2A C44A 1.439(5) .
N1 C1 1.372(2) .
N1 C7 1.414(6) .
N1 C7A 1.426(12) .
N2 C2 1.377(2) .
N2 C22 1.411(10) .
N2 C22A 1.411(8) .
C1 C6 1.404(2) .
C1 C2 1.463(2) .
C2 C3 1.408(2) .
C3 C4 1.407(3) .
C3 Na2 2.7922(19) 3_766
C3 H3 0.9500 .
C4 C5 1.380(3) .
C4 Na2 2.6453(19) 3_766
C4 H4 0.9500 .
C5 C6 1.400(3) .
C5 Na2 2.9034(19) 3_766
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.407(6) .
C7 C12 1.426(6) .
C7A C12A 1.420(13) .
C7A C8A 1.425(12) .
C8 C9 1.399(6) .
C8 C13 1.517(5) .
C8A C9A 1.414(13) .
C8A C13 1.527(9) .
C9 C10 1.383(5) .
C9 H9 0.9500 .
C9A C10A 1.385(10) .
C9A H9A 0.9500 .
C10 C11 1.393(4) .
C10 C16 1.529(5) .
C10A C11A 1.385(9) .
C10A C16A 1.517(10) .
C11 C12 1.396(4) .
C11 H11 0.9500 .
C11A C12A 1.388(9) .
C11A H11A 0.9500 .
C12 C19 1.516(4) .
C12A C19A 1.529(8) .
C13 C15 1.530(2) .
C13 C14 1.537(3) .
C13 H13 1.0000 .
C13 H13A 1.0000 .
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 C17 1.530(5) .
C16 C18 1.544(7) .
C16 H16 1.0000 .
C16A C18A 1.539(12) .
C16A C17A 1.543(9) .
C16A H16A 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19 C20 1.526(5) .
C19 C21 1.540(5) .
C19 H19 1.0000 .
C19A C20A 1.524(9) .
C19A C21A 1.527(9) .
C19A H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22 C27 1.432(10) .
C22 C23 1.434(10) .
C22A C23A 1.410(8) .
C22A C27A 1.426(8) .
C23 C24 1.414(10) .
C23 C28 1.534(7) .
C23A C24A 1.396(8) .
C23A C28 1.519(6) .
C24 C25 1.399(7) .
C24 H24 0.9500 .
C24A C25A 1.384(5) .
C24A H24A 0.9500 .
C25 C26 1.379(6) .
C25 C31 1.522(6) .
C25A C26A 1.393(5) .
C25A C31A 1.527(4) .
C26 C27 1.399(6) .
C26 H26 0.9500 .
C26A C27A 1.399(5) .
C26A H26A 0.9500 .
C27 C34 1.517(6) .
C27A C34A 1.518(5) .
C28 C29 1.532(3) .
C28 C30 1.533(3) .
C28 H28 1.0000 .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.516(6) .
C31 C33 1.522(6) .
C31 H31 1.0000 .
C31A C33A 1.526(5) .
C31A C32A 1.532(5) .
C31A H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34 C36 1.521(6) .
C34 C35 1.531(6) .
C34 H34 1.0000 .
C34A C36A 1.533(5) .
C34A C35A 1.536(5) .
C34A H34A 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35A H35D 0.9800 .
C35A H35E 0.9800 .
C35A H35F 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C37 C38 1.517(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37A C38A 1.524(7) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38 C39 1.527(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38A C39A 1.531(10) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39 C40 1.531(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39A C40A 1.517(8) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41 C42 1.477(8) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41A C42A 1.495(7) .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C42 C43 1.513(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42A C43A 1.542(6) .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C43 C44 1.528(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43A C44A 1.522(6) .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44A H44C 0.9900 .
C44A H44D 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Na1 Na2 N2 80.4(3) . .
O1 Na1 Na2 N2 169.6(2) . .
O1A Na1 Na2 N2 173.08(15) . .
N1 Na1 Na2 N2 -100.04(7) . .
O2A Na1 Na2 N2 73.82(17) . .
C1 Na1 Na2 N2 -67.93(6) . .
O2 Na1 Na2 N1 -179.5(3) . .
O1 Na1 Na2 N1 -90.4(2) . .
O1A Na1 Na2 N1 -86.87(15) . .
N2 Na1 Na2 N1 100.04(7) . .
O2A Na1 Na2 N1 173.87(18) . .
C1 Na1 Na2 N1 32.11(6) . .
O2 Na1 Na2 C4 -62.8(3) . 3_766
O1 Na1 Na2 C4 26.4(2) . 3_766
O1A Na1 Na2 C4 29.85(18) . 3_766
N1 Na1 Na2 C4 116.72(11) . 3_766
N2 Na1 Na2 C4 -143.24(11) . 3_766
O2A Na1 Na2 C4 -69.4(2) . 3_766
C1 Na1 Na2 C4 148.83(11) . 3_766
O2 Na1 Na2 C2 113.0(3) . .
O1 Na1 Na2 C2 -157.9(2) . .
O1A Na1 Na2 C2 -154.36(15) . .
N1 Na1 Na2 C2 -67.48(6) . .
N2 Na1 Na2 C2 32.56(6) . .
O2A Na1 Na2 C2 106.38(17) . .
C1 Na1 Na2 C2 -35.38(5) . .
O2 Na1 Na2 C1 148.4(3) . .
O1 Na1 Na2 C1 -122.5(2) . .
O1A Na1 Na2 C1 -118.98(15) . .
N1 Na1 Na2 C1 -32.11(6) . .
N2 Na1 Na2 C1 67.93(6) . .
O2A Na1 Na2 C1 141.76(17) . .
O2 Na1 Na2 C3 -130.1(3) . 3_766
O1 Na1 Na2 C3 -40.9(2) . 3_766
O1A Na1 Na2 C3 -37.43(19) . 3_766
N1 Na1 Na2 C3 49.44(13) . 3_766
N2 Na1 Na2 C3 149.48(13) . 3_766
O2A Na1 Na2 C3 -136.7(2) . 3_766
C1 Na1 Na2 C3 81.55(13) . 3_766
O2 Na1 Na2 C5 -11.5(3) . 3_766
O1 Na1 Na2 C5 77.6(2) . 3_766
O1A Na1 Na2 C5 81.10(16) . 3_766
N1 Na1 Na2 C5 167.97(10) . 3_766
N2 Na1 Na2 C5 -91.98(9) . 3_766
O2A Na1 Na2 C5 -18.16(19) . 3_766
C1 Na1 Na2 C5 -159.92(9) . 3_766
O2 Na1 Na2 Na2 124.3(3) . 3_766
O1 Na1 Na2 Na2 -146.6(2) . 3_766
O1A Na1 Na2 Na2 -143.07(14) . 3_766
N1 Na1 Na2 Na2 -56.20(6) . 3_766
N2 Na1 Na2 Na2 43.84(6) . 3_766
O2A Na1 Na2 Na2 117.66(17) . 3_766
C1 Na1 Na2 Na2 -24.09(5) . 3_766
O2 Na1 O1 C37 -131.4(7) . .
O1A Na1 O1 C37 76.0(18) . .
N1 Na1 O1 C37 48.2(6) . .
N2 Na1 O1 C37 115.9(6) . .
O2A Na1 O1 C37 -134.3(6) . .
C1 Na1 O1 C37 43.9(6) . .
Na2 Na1 O1 C37 98.1(6) . .
O2 Na1 O1 C40 77.1(10) . .
O1A Na1 O1 C40 -75.5(19) . .
N1 Na1 O1 C40 -103.2(10) . .
N2 Na1 O1 C40 -35.6(14) . .
O2A Na1 O1 C40 74.3(10) . .
C1 Na1 O1 C40 -107.5(9) . .
Na2 Na1 O1 C40 -53.4(10) . .
O2 Na1 O1A C37A -126.6(5) . .
O1 Na1 O1A C37A -100(2) . .
N1 Na1 O1A C37A 53.0(5) . .
N2 Na1 O1A C37A 110.7(5) . .
O2A Na1 O1A C37A -129.9(5) . .
C1 Na1 O1A C37A 51.0(5) . .
Na2 Na1 O1A C37A 101.4(5) . .
O2 Na1 O1A C40A 40.4(8) . .
O1 Na1 O1A C40A 67.1(17) . .
N1 Na1 O1A C40A -140.0(8) . .
N2 Na1 O1A C40A -82.3(9) . .
O2A Na1 O1A C40A 37.2(8) . .
C1 Na1 O1A C40A -141.9(7) . .
Na2 Na1 O1A C40A -91.6(8) . .
O1 Na1 O2 C44 -142.0(9) . .
O1A Na1 O2 C44 -137.8(9) . .
N2 Na1 O2 C44 12.4(9) . .
O2A Na1 O2 C44 13(3) . .
C1 Na1 O2 C44 47.2(13) . .
Na2 Na1 O2 C44 -38.7(10) . .
O1 Na1 O2 C41 45.8(7) . .
O1A Na1 O2 C41 50.0(7) . .
N2 Na1 O2 C41 -159.8(7) . .
O2A Na1 O2 C41 -159(4) . .
C1 Na1 O2 C41 -125.0(6) . .
Na2 Na1 O2 C41 149.1(6) . .
O2 Na1 O2A C41A 23(3) . .
O1 Na1 O2A C41A 47.1(5) . .
O1A Na1 O2A C41A 51.7(5) . .
N2 Na1 O2A C41A -158.0(4) . .
C1 Na1 O2A C41A -130.0(4) . .
Na2 Na1 O2A C41A 155.2(4) . .
O2 Na1 O2A C44A -169(4) . .
O1 Na1 O2A C44A -144.5(5) . .
O1A Na1 O2A C44A -139.9(5) . .
N2 Na1 O2A C44A 10.4(5) . .
C1 Na1 O2A C44A 38.4(7) . .
Na2 Na1 O2A C44A -36.5(6) . .
O1 Na1 N1 C1 -171.6(2) . .
O1A Na1 N1 C1 -175.9(2) . .
N2 Na1 N1 C1 33.85(11) . .
Na2 Na1 N1 C1 84.62(11) . .
O1 Na1 N1 C7 -38.9(4) . .
O1A Na1 N1 C7 -43.1(4) . .
N2 Na1 N1 C7 166.6(4) . .
C1 Na1 N1 C7 132.8(4) . .
Na2 Na1 N1 C7 -142.6(4) . .
O1 Na1 N1 C7A -37.5(8) . .
O1A Na1 N1 C7A -41.8(8) . .
N2 Na1 N1 C7A 168.0(8) . .
C1 Na1 N1 C7A 134.1(8) . .
Na2 Na1 N1 C7A -141.3(8) . .
O1 Na1 N1 Na2 103.75(18) . .
O1A Na1 N1 Na2 99.48(17) . .
N2 Na1 N1 Na2 -50.76(5) . .
C1 Na1 N1 Na2 -84.62(11) . .
N2 Na2 N1 C1 -59.52(10) . .
C4 Na2 N1 C1 115.21(11) 3_766 .
C2 Na2 N1 C1 -27.34(9) . .
C3 Na2 N1 C1 88.09(11) 3_766 .
C5 Na2 N1 C1 103.9(3) 3_766 .
Na1 Na2 N1 C1 -110.39(11) . .
Na2 Na2 N1 C1 22.72(10) 3_766 .
N2 Na2 N1 C7 171.9(7) . .
C4 Na2 N1 C7 -13.3(8) 3_766 .
C2 Na2 N1 C7 -155.9(7) . .
C1 Na2 N1 C7 -128.5(8) . .
C3 Na2 N1 C7 -40.5(7) 3_766 .
C5 Na2 N1 C7 -24.6(8) 3_766 .
Na1 Na2 N1 C7 121.1(7) . .
Na2 Na2 N1 C7 -105.8(7) 3_766 .
N2 Na2 N1 C7A 168.3(17) . .
C4 Na2 N1 C7A -17.0(17) 3_766 .
C2 Na2 N1 C7A -159.6(17) . .
C1 Na2 N1 C7A -132.2(17) . .
C3 Na2 N1 C7A -44.1(17) 3_766 .
C5 Na2 N1 C7A -28.3(17) 3_766 .
Na1 Na2 N1 C7A 117.4(17) . .
Na2 Na2 N1 C7A -109.5(17) 3_766 .
N2 Na2 N1 Na1 50.87(5) . .
C4 Na2 N1 Na1 -134.40(8) 3_766 .
C2 Na2 N1 Na1 83.05(6) . .
C1 Na2 N1 Na1 110.39(11) . .
C3 Na2 N1 Na1 -161.53(5) 3_766 .
C5 Na2 N1 Na1 -145.7(2) 3_766 .
Na2 Na2 N1 Na1 133.10(4) 3_766 .
O2 Na1 N2 C2 147.2(3) . .
O1 Na1 N2 C2 -107.8(5) . .
O1A Na1 N2 C2 -97.0(3) . .
N1 Na1 N2 C2 -32.70(11) . .
O2A Na1 N2 C2 147.11(18) . .
C1 Na1 N2 C2 -15.22(10) . .
Na2 Na1 N2 C2 -84.57(11) . .
O2 Na1 N2 C22 11.9(6) . .
O1 Na1 N2 C22 116.9(7) . .
O1A Na1 N2 C22 127.6(6) . .
N1 Na1 N2 C22 -168.0(6) . .
O2A Na1 N2 C22 11.8(6) . .
C1 Na1 N2 C22 -150.5(6) . .
Na2 Na1 N2 C22 140.1(6) . .
O2 Na1 N2 C22A 14.8(5) . .
O1 Na1 N2 C22A 119.8(7) . .
O1A Na1 N2 C22A 130.5(5) . .
N1 Na1 N2 C22A -165.1(4) . .
O2A Na1 N2 C22A 14.7(5) . .
C1 Na1 N2 C22A -147.6(4) . .
Na2 Na1 N2 C22A 143.0(4) . .
O2 Na1 N2 Na2 -128.3(3) . .
O1 Na1 N2 Na2 -23.2(5) . .
O1A Na1 N2 Na2 -12.5(3) . .
N1 Na1 N2 Na2 51.87(5) . .
O2A Na1 N2 Na2 -128.32(15) . .
C1 Na1 N2 Na2 69.35(6) . .
N1 Na2 N2 C2 59.79(9) . .
C4 Na2 N2 C2 -112.70(14) 3_766 .
C1 Na2 N2 C2 28.32(8) . .
C3 Na2 N2 C2 -47.63(15) 3_766 .
C5 Na2 N2 C2 -115.86(10) 3_766 .
Na1 Na2 N2 C2 110.21(10) . .
Na2 Na2 N2 C2 -31.91(8) 3_766 .
N1 Na2 N2 C22 -168(2) . .
C4 Na2 N2 C22 19(2) 3_766 .
C2 Na2 N2 C22 132(2) . .
C1 Na2 N2 C22 160(2) . .
C3 Na2 N2 C22 84(2) 3_766 .
C5 Na2 N2 C22 16(2) 3_766 .
Na1 Na2 N2 C22 -118(2) . .
Na2 Na2 N2 C22 100(2) 3_766 .
N1 Na2 N2 C22A -170.6(16) . .
C4 Na2 N2 C22A 16.9(16) 3_766 .
C2 Na2 N2 C22A 129.6(16) . .
C1 Na2 N2 C22A 157.9(16) . .
C3 Na2 N2 C22A 82.0(16) 3_766 .
C5 Na2 N2 C22A 13.7(16) 3_766 .
Na1 Na2 N2 C22A -120.2(16) . .
Na2 Na2 N2 C22A 97.7(16) 3_766 .
N1 Na2 N2 Na1 -50.42(5) . .
C4 Na2 N2 Na1 137.09(12) 3_766 .
C2 Na2 N2 Na1 -110.21(10) . .
C1 Na2 N2 Na1 -81.89(6) . .
C3 Na2 N2 Na1 -157.84(10) 3_766 .
C5 Na2 N2 Na1 133.93(6) 3_766 .
Na2 Na2 N2 Na1 -142.13(4) 3_766 .
C7 N1 C1 C6 15.6(4) . .
C7A N1 C1 C6 16.6(8) . .
Na1 N1 C1 C6 146.63(15) . .
Na2 N1 C1 C6 -129.62(16) . .
C7 N1 C1 C2 -163.1(4) . .
C7A N1 C1 C2 -162.1(8) . .
Na1 N1 C1 C2 -32.05(17) . .
Na2 N1 C1 C2 51.69(14) . .
C7 N1 C1 Na2 145.2(4) . .
C7A N1 C1 Na2 146.2(8) . .
Na1 N1 C1 Na2 -83.75(8) . .
C7 N1 C1 Na1 -131.0(4) . .
C7A N1 C1 Na1 -130.1(8) . .
Na2 N1 C1 Na1 83.75(8) . .
N2 Na2 C1 N1 105.15(11) . .
C4 Na2 C1 N1 -103.26(13) 3_766 .
C2 Na2 C1 N1 132.93(15) . .
C3 Na2 C1 N1 -106.38(11) 3_766 .
C5 Na2 C1 N1 -154.27(13) 3_766 .
Na1 Na2 C1 N1 50.29(9) . .
Na2 Na2 C1 N1 -153.86(11) 3_766 .
N2 Na2 C1 C6 -140.35(19) . .
N1 Na2 C1 C6 114.5(2) . .
C4 Na2 C1 C6 11.2(2) 3_766 .
C2 Na2 C1 C6 -112.6(2) . .
C3 Na2 C1 C6 8.12(19) 3_766 .
C5 Na2 C1 C6 -39.8(2) 3_766 .
Na1 Na2 C1 C6 164.79(18) . .
Na2 Na2 C1 C6 -39.36(16) 3_766 .
N2 Na2 C1 C2 -27.78(9) . .
N1 Na2 C1 C2 -132.93(15) . .
C4 Na2 C1 C2 123.81(12) 3_766 .
C3 Na2 C1 C2 120.69(9) 3_766 .
C5 Na2 C1 C2 72.79(15) 3_766 .
Na1 Na2 C1 C2 -82.64(9) . .
Na2 Na2 C1 C2 73.20(9) 3_766 .
N2 Na2 C1 Na1 54.86(5) . .
N1 Na2 C1 Na1 -50.29(9) . .
C4 Na2 C1 Na1 -153.55(9) 3_766 .
C2 Na2 C1 Na1 82.64(9) . .
C3 Na2 C1 Na1 -156.67(5) 3_766 .
C5 Na2 C1 Na1 155.44(12) 3_766 .
Na2 Na2 C1 Na1 155.85(5) 3_766 .
O2 Na1 C1 N1 179.0(6) . .
O1 Na1 C1 N1 10.2(3) . .
O1A Na1 C1 N1 4.7(2) . .
N2 Na1 C1 N1 -137.12(13) . .
O2A Na1 C1 N1 -173.4(3) . .
Na2 Na1 C1 N1 -74.19(11) . .
O2 Na1 C1 C6 96.7(7) . .
O1 Na1 C1 C6 -72.1(4) . .
O1A Na1 C1 C6 -77.6(3) . .
N1 Na1 C1 C6 -82.2(3) . .
N2 Na1 C1 C6 140.6(3) . .
O2A Na1 C1 C6 104.3(4) . .
Na2 Na1 C1 C6 -156.4(3) . .
O2 Na1 C1 C2 -30.1(6) . .
O1 Na1 C1 C2 161.1(2) . .
O1A Na1 C1 C2 155.6(2) . .
N1 Na1 C1 C2 150.92(16) . .
N2 Na1 C1 C2 13.80(9) . .
O2A Na1 C1 C2 -22.5(3) . .
Na2 Na1 C1 C2 76.73(9) . .
O2 Na1 C1 Na2 -106.9(6) . .
O1 Na1 C1 Na2 84.4(2) . .
O1A Na1 C1 Na2 78.8(2) . .
N1 Na1 C1 Na2 74.19(11) . .
N2 Na1 C1 Na2 -62.93(6) . .
O2A Na1 C1 Na2 -99.3(3) . .
C22 N2 C2 C3 -20.0(11) . .
C22A N2 C2 C3 -21.3(8) . .
Na1 N2 C2 C3 -150.97(14) . .
Na2 N2 C2 C3 124.74(16) . .
C22 N2 C2 C1 159.8(11) . .
C22A N2 C2 C1 158.5(8) . .
Na1 N2 C2 C1 28.83(17) . .
Na2 N2 C2 C1 -55.46(14) . .
C22 N2 C2 Na2 -144.8(11) . .
C22A N2 C2 Na2 -146.0(8) . .
Na1 N2 C2 Na2 84.29(7) . .
N1 C1 C2 N2 2.1(2) . .
C6 C1 C2 N2 -176.74(15) . .
Na2 C1 C2 N2 49.27(13) . .
Na1 C1 C2 N2 -20.87(12) . .
N1 C1 C2 C3 -178.13(15) . .
C6 C1 C2 C3 3.1(2) . .
Na2 C1 C2 C3 -130.91(15) . .
Na1 C1 C2 C3 158.95(15) . .
N1 C1 C2 Na2 -47.22(13) . .
C6 C1 C2 Na2 133.99(15) . .
Na1 C1 C2 Na2 -70.15(3) . .
N1 Na2 C2 N2 -104.51(10) . .
C4 Na2 C2 N2 125.36(13) 3_766 .
C1 Na2 C2 N2 -130.84(14) . .
C3 Na2 C2 N2 153.32(9) 3_766 .
C5 Na2 C2 N2 88.33(11) 3_766 .
Na1 Na2 C2 N2 -50.42(8) . .
Na2 Na2 C2 N2 141.39(10) 3_766 .
N2 Na2 C2 C3 -114.4(2) . .
N1 Na2 C2 C3 141.10(18) . .
C4 Na2 C2 C3 11.0(2) 3_766 .
C1 Na2 C2 C3 114.8(2) . .
C3 Na2 C2 C3 38.9(2) 3_766 .
C5 Na2 C2 C3 -26.1(2) 3_766 .
Na1 Na2 C2 C3 -164.81(18) . .
Na2 Na2 C2 C3 27.00(15) 3_766 .
N2 Na2 C2 C1 130.84(14) . .
N1 Na2 C2 C1 26.33(9) . .
C4 Na2 C2 C1 -103.80(14) 3_766 .
C3 Na2 C2 C1 -75.84(11) 3_766 .
C5 Na2 C2 C1 -140.83(10) 3_766 .
Na1 Na2 C2 C1 80.43(9) . .
Na2 Na2 C2 C1 -87.76(9) 3_766 .
N2 C2 C3 C4 176.69(16) . .
C1 C2 C3 C4 -3.1(2) . .
Na2 C2 C3 C4 -99.22(19) . .
N2 C2 C3 Na2 -115.06(16) . 3_766
C1 C2 C3 Na2 65.14(15) . 3_766
Na2 C2 C3 Na2 -30.97(16) . 3_766
C2 C3 C4 C5 1.4(3) . .
Na2 C3 C4 C5 -80.42(16) 3_766 .
C2 C3 C4 Na2 81.85(16) . 3_766
C3 C4 C5 C6 0.3(3) . .
Na2 C4 C5 C6 -77.04(16) 3_766 .
C3 C4 C5 Na2 77.33(15) . 3_766
C4 C5 C6 C1 -0.2(3) . .
Na2 C5 C6 C1 -62.60(17) 3_766 .
N1 C1 C6 C5 179.78(17) . .
C2 C1 C6 C5 -1.5(3) . .
Na2 C1 C6 C5 92.6(2) . .
Na1 C1 C6 C5 -119.8(2) . .
C1 N1 C7 C8 77.0(8) . .
C7A N1 C7 C8 -83(20) . .
Na1 N1 C7 C8 -52.4(8) . .
Na2 N1 C7 C8 -164.0(4) . .
C1 N1 C7 C12 -107.4(8) . .
C7A N1 C7 C12 92(20) . .
Na1 N1 C7 C12 123.2(8) . .
Na2 N1 C7 C12 11.6(14) . .
C1 N1 C7A C12A -121.1(15) . .
C7 N1 C7A C12A -101(21) . .
Na1 N1 C7A C12A 109.4(16) . .
Na2 N1 C7A C12A 1(3) . .
C1 N1 C7A C8A 71(2) . .
C7 N1 C7A C8A 91(20) . .
Na1 N1 C7A C8A -58(2) . .
Na2 N1 C7A C8A -166.5(8) . .
N1 C7 C8 C9 171.1(9) . .
C12 C7 C8 C9 -4.8(9) . .
N1 C7 C8 C13 -9.2(10) . .
C12 C7 C8 C13 175.0(7) . .
C12A C7A C8A C9A 2(2) . .
N1 C7A C8A C9A 169(2) . .
C12A C7A C8A C13 -168.0(18) . .
N1 C7A C8A C13 -1(2) . .
C7 C8 C9 C10 -0.3(9) . .
C13 C8 C9 C10 179.9(7) . .
C7A C8A C9A C10A 1(2) . .
C13 C8A C9A C10A 171.3(16) . .
C8 C9 C10 C11 3.9(9) . .
C8 C9 C10 C16 -173.0(6) . .
C8A C9A C10A C11A -4(2) . .
C8A C9A C10A C16A -178.3(15) . .
C9 C10 C11 C12 -2.2(7) . .
C16 C10 C11 C12 174.8(3) . .
C9A C10A C11A C12A 3.1(17) . .
C16A C10A C11A C12A 177.3(9) . .
C10 C11 C12 C7 -3.1(7) . .
C10 C11 C12 C19 -176.8(3) . .
C8 C7 C12 C11 6.5(10) . .
N1 C7 C12 C11 -169.3(6) . .
C8 C7 C12 C19 -179.9(5) . .
N1 C7 C12 C19 4.3(12) . .
C10A C11A C12A C7A 0.3(17) . .
C10A C11A C12A C19A -177.6(9) . .
C8A C7A C12A C11A -3(2) . .
N1 C7A C12A C11A -170.8(13) . .
C8A C7A C12A C19A 174.6(13) . .
N1 C7A C12A C19A 7(3) . .
C9 C8 C13 C8A 32(31) . .
C7 C8 C13 C8A -148(31) . .
C9 C8 C13 C15 57.2(6) . .
C7 C8 C13 C15 -122.6(6) . .
C9 C8 C13 C14 -66.4(6) . .
C7 C8 C13 C14 113.8(6) . .
C9A C8A C13 C8 -142(32) . .
C7A C8A C13 C8 28(31) . .
C9A C8A C13 C15 63.0(16) . .
C7A C8A C13 C15 -127.4(13) . .
C9A C8A C13 C14 -59.7(15) . .
C7A C8A C13 C14 110.0(13) . .
C9 C10 C16 C17 104.4(7) . .
C11 C10 C16 C17 -72.4(6) . .
C9 C10 C16 C18 -136.5(9) . .
C11 C10 C16 C18 46.7(8) . .
C9A C10A C16A C18A -108(2) . .
C11A C10A C16A C18A 77.7(19) . .
C9A C10A C16A C17A 117.4(16) . .
C11A C10A C16A C17A -56.8(15) . .
C11 C12 C19 C20 83.3(4) . .
C7 C12 C19 C20 -90.4(6) . .
C11 C12 C19 C21 -42.0(4) . .
C7 C12 C19 C21 144.3(6) . .
C11A C12A C19A C20A 88.1(9) . .
C7A C12A C19A C20A -89.7(15) . .
C11A C12A C19A C21A -40.9(10) . .
C7A C12A C19A C21A 141.3(15) . .
C2 N2 C22 C27 136.0(16) . .
C22A N2 C22 C27 159(48) . .
Na1 N2 C22 C27 -94(2) . .
Na2 N2 C22 C27 15(4) . .
C2 N2 C22 C23 -59(3) . .
C22A N2 C22 C23 -36(44) . .
Na1 N2 C22 C23 71(2) . .
Na2 N2 C22 C23 179.4(9) . .
C2 N2 C22A C23A -56(2) . .
C22 N2 C22A C23A 147(48) . .
Na1 N2 C22A C23A 72(2) . .
Na2 N2 C22A C23A -176.4(8) . .
C2 N2 C22A C27A 126.5(15) . .
C22 N2 C22A C27A -31(44) . .
Na1 N2 C22A C27A -104.9(18) . .
Na2 N2 C22A C27A 6(3) . .
N2 C22 C23 C24 -169.5(19) . .
C27 C22 C23 C24 -6(3) . .
N2 C22 C23 C28 5(3) . .
C27 C22 C23 C28 168.6(17) . .
N2 C22A C23A C24A -177.2(14) . .
C27A C22A C23A C24A 0(2) . .
N2 C22A C23A C28 -1(3) . .
C27A C22A C23A C28 176.1(11) . .
C22 C23 C24 C25 2.4(16) . .
C28 C23 C24 C25 -172.4(7) . .
C22A C23A C24A C25A 0.1(15) . .
C28 C23A C24A C25A -176.2(5) . .
C23 C24 C25 C26 0.7(7) . .
C23 C24 C25 C31 -178.2(6) . .
C23A C24A C25A C26A -0.4(6) . .
C23A C24A C25A C31A -178.8(4) . .
C24 C25 C26 C27 -0.4(7) . .
C31 C25 C26 C27 178.5(5) . .
C24A C25A C26A C27A 0.6(5) . .
C31A C25A C26A C27A 179.0(3) . .
C25 C26 C27 C22 -3.0(16) . .
C25 C26 C27 C34 176.4(5) . .
N2 C22 C27 C26 170.9(15) . .
C23 C22 C27 C26 7(3) . .
N2 C22 C27 C34 -8(3) . .
C23 C22 C27 C34 -172.8(16) . .
C25A C26A C27A C22A -0.4(13) . .
C25A C26A C27A C34A 177.8(3) . .
C23A C22A C27A C26A 0(2) . .
N2 C22A C27A C26A 177.5(13) . .
C23A C22A C27A C34A -178.2(11) . .
N2 C22A C27A C34A -1(2) . .
C24A C23A C28 C29 70.0(6) . .
C22A C23A C28 C29 -106.4(13) . .
C24A C23A C28 C30 -53.4(6) . .
C22A C23A C28 C30 130.2(13) . .
C24A C23A C28 C23 100(11) . .
C22A C23A C28 C23 -76(11) . .
C24 C23 C28 C23A -88(11) . .
C22 C23 C28 C23A 98(11) . .
C24 C23 C28 C29 62.8(7) . .
C22 C23 C28 C29 -111.5(17) . .
C24 C23 C28 C30 -60.7(8) . .
C22 C23 C28 C30 125.1(17) . .
C26 C25 C31 C32 142.9(5) . .
C24 C25 C31 C32 -38.1(6) . .
C26 C25 C31 C33 -90.8(5) . .
C24 C25 C31 C33 88.1(5) . .
C24A C25A C31A C33A 114.3(4) . .
C26A C25A C31A C33A -64.1(4) . .
C24A C25A C31A C32A -121.7(4) . .
C26A C25A C31A C32A 59.9(4) . .
C26 C27 C34 C36 28.4(7) . .
C22 C27 C34 C36 -152.3(16) . .
C26 C27 C34 C35 -97.4(6) . .
C22 C27 C34 C35 81.9(17) . .
C26A C27A C34A C36A 25.2(5) . .
C22A C27A C34A C36A -156.4(12) . .
C26A C27A C34A C35A -98.9(4) . .
C22A C27A C34A C35A 79.4(12) . .
C40 O1 C37 C38 -7.1(9) . .
Na1 O1 C37 C38 -160.8(7) . .
C40A O1A C37A C38A 14.1(8) . .
Na1 O1A C37A C38A -178.6(6) . .
O1 C37 C38 C39 -20.9(10) . .
O1A C37A C38A C39A -31.3(8) . .
C37 C38 C39 C40 38.8(10) . .
C37A C38A C39A C40A 37.2(9) . .
C37 O1 C40 C39 32.5(9) . .
Na1 O1 C40 C39 -169.2(6) . .
C38 C39 C40 O1 -44.1(11) . .
C37A O1A C40A C39A 9.0(8) . .
Na1 O1A C40A C39A -161.2(5) . .
C38A C39A C40A O1A -28.3(9) . .
C44 O2 C41 C42 -1.1(10) . .
Na1 O2 C41 C42 172.5(7) . .
C44A O2A C41A C42A -38.9(6) . .
Na1 O2A C41A C42A 132.1(4) . .
O2 C41 C42 C43 -23.7(9) . .
O2A C41A C42A C43A 28.4(5) . .
C41 C42 C43 C44 37.5(8) . .
C41A C42A C43A C44A -7.5(5) . .
C41 O2 C44 C43 25.0(10) . .
Na1 O2 C44 C43 -148.0(7) . .
C42 C43 C44 O2 -37.8(8) . .
C41A O2A C44A C43A 33.5(6) . .
Na1 O2A C44A C43A -136.7(4) . .
C42A C43A C44A O2A -15.6(5) . .
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1 PubChem 139163380
