#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/57/4305772.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_4305772
loop_
_publ_author_name
'Mark S. Denning'
'Mark Irwin'
'Jose M. Goicoechea'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
Synthesis and Characterization of the 4,4'-Bipyridyl Dianion and Radical
Monoanion. A Structural Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6118
_journal_page_last               6120
_journal_paper_doi               10.1021/ic800726p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C20 H16 N4 Na, C4 H16 N4 Na'
_chemical_formula_sum            'C24 H32 N8 Na2'
_chemical_formula_weight         478.56
_chemical_name_systematic
; 
[Na(C2N2H8)2][Na(bipy)2]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7626(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7528(1)
_cell_length_b                   16.1943(2)
_cell_length_c                   17.2751(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2638.36(6)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and 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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11795
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         5.18
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0436
_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)+(0.0639P)²+0.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4616
_reflns_number_total             6016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800726p-file001_2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        2638.63(6)
_cod_database_code               4305772
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 0.70027(5) 0.13524(3) 0.23277(3) 0.02770(14) Uani 1 1 d . . .
Na2 Na 1.15156(7) -0.04617(5) 0.20082(4) 0.0533(2) Uani 1 1 d . . .
N11 N 0.90379(14) 0.18470(9) 0.33038(8) 0.0432(3) Uani 1 1 d . . .
C11 C 1.02149(18) 0.22123(11) 0.31816(9) 0.0461(4) Uani 1 1 d . . .
H11 H 1.0220 0.2333 0.2644 0.055 Uiso 1 1 calc R . .
C12 C 1.13942(16) 0.24223(10) 0.37657(9) 0.0390(3) Uani 1 1 d . . .
H12 H 1.2177 0.2670 0.3622 0.047 Uiso 1 1 calc R . .
C13 C 1.14639(14) 0.22743(8) 0.45888(8) 0.0295(3) Uani 1 1 d . . .
C14 C 1.02260(15) 0.18892(9) 0.47132(9) 0.0339(3) Uani 1 1 d . . .
H14 H 1.0179 0.1763 0.5243 0.041 Uiso 1 1 calc R . .
C15 C 0.91022(16) 0.16969(10) 0.40841(9) 0.0384(3) Uani 1 1 d . . .
H15 H 0.8306 0.1438 0.4203 0.046 Uiso 1 1 calc R . .
N21 N 0.81024(13) 0.06907(8) 0.14139(7) 0.0372(3) Uani 1 1 d . A .
C21 C 0.81250(16) -0.01064(10) 0.11839(9) 0.0365(3) Uani 1 1 d . . .
H21 H 0.7599 -0.0492 0.1407 0.044 Uiso 1 1 calc R A .
C22 C 0.88428(15) -0.04051(9) 0.06564(9) 0.0325(3) Uani 1 1 d . A .
H22 H 0.8806 -0.0978 0.0534 0.039 Uiso 1 1 calc R . .
C23 C 0.96439(13) 0.01352(8) 0.02891(8) 0.0277(3) Uani 1 1 d . . .
C24 C 0.96529(15) 0.09714(9) 0.05499(8) 0.0323(3) Uani 1 1 d . A .
H24 H 1.0190 0.1373 0.0353 0.039 Uiso 1 1 calc R . .
C25 C 0.88938(15) 0.12008(9) 0.10823(9) 0.0359(3) Uani 1 1 d . . .
H25 H 0.8926 0.1767 0.1231 0.043 Uiso 1 1 calc R A .
N31 N 0.58825(14) 0.06555(8) 0.31983(7) 0.0381(3) Uani 1 1 d . . .
C31 C 0.63731(16) -0.00530(10) 0.35851(9) 0.0364(3) Uani 1 1 d . . .
H31 H 0.6967 -0.0389 0.3357 0.044 Uiso 1 1 calc R . .
C32 C 0.60873(16) -0.03270(9) 0.42747(8) 0.0339(3) Uani 1 1 d . . .
H32 H 0.6490 -0.0831 0.4508 0.041 Uiso 1 1 calc R . .
C33 C 0.51915(14) 0.01360(8) 0.46489(8) 0.0285(3) Uani 1 1 d . . .
C34 C 0.46937(16) 0.08880(9) 0.42495(9) 0.0356(3) Uani 1 1 d . . .
H34 H 0.4104 0.1243 0.4462 0.043 Uiso 1 1 calc R . .
C35 C 0.50550(17) 0.11041(10) 0.35645(9) 0.0398(3) Uani 1 1 d . . .
H35 H 0.4696 0.1613 0.3323 0.048 Uiso 1 1 calc R . .
N12 N 0.51569(13) 0.21637(8) 0.14962(8) 0.0386(3) Uani 1 1 d . . .
C16 C 0.50655(16) 0.19994(10) 0.07165(10) 0.0403(3) Uani 1 1 d . . .
H16 H 0.5872 0.1761 0.0591 0.048 Uiso 1 1 calc R . .
C17 C 0.39076(15) 0.21491(10) 0.00945(9) 0.0369(3) Uani 1 1 d . . .
H17 H 0.3939 0.2009 -0.0435 0.044 Uiso 1 1 calc R . .
C18 C 0.26582(14) 0.25114(8) 0.02258(8) 0.0287(3) Uani 1 1 d . . .
C19 C 0.27377(15) 0.26552(8) 0.10493(8) 0.0317(3) Uani 1 1 d . . .
H19 H 0.1937 0.2872 0.1199 0.038 Uiso 1 1 calc R . .
C110 C 0.39495(16) 0.24853(9) 0.16275(9) 0.0355(3) Uani 1 1 d . . .
H110 H 0.3947 0.2602 0.2166 0.043 Uiso 1 1 calc R . .
N1S N 1.2795(3) -0.11203(18) 0.3313(2) 0.0384(9) Uani 0.758(15) 1 d P A 1
H1S1 H 1.3041 -0.1655 0.3227 0.046 Uiso 0.758(15) 1 calc PR A 1
H1S2 H 1.3608 -0.0831 0.3541 0.046 Uiso 0.758(15) 1 calc PR A 1
N2S N 1.0209(3) -0.0136(3) 0.3019(3) 0.0512(10) Uani 0.758(15) 1 d P A 1
H2S1 H 0.9941 0.0410 0.2976 0.061 Uiso 0.758(15) 1 calc PR A 1
H2S2 H 0.9402 -0.0454 0.2930 0.061 Uiso 0.758(15) 1 calc PR A 1
N2SB N 1.070(4) 0.0130(16) 0.3076(11) 0.115(9) Uani 0.242(15) 1 d P A 2
H2S3 H 1.1029 0.0663 0.3154 0.137 Uiso 0.242(15) 1 calc PR A 2
H2S4 H 0.9723 0.0155 0.2920 0.137 Uiso 0.242(15) 1 calc PR A 2
N1SB N 1.252(3) -0.1205(16) 0.3199(13) 0.166(11) Uani 0.242(15) 1 d P A 2
H1S3 H 1.2516 -0.1757 0.3073 0.199 Uiso 0.242(15) 1 calc PR A 2
H1S4 H 1.3452 -0.1046 0.3383 0.199 Uiso 0.242(15) 1 calc PR A 2
C1S C 1.1848(2) -0.11115(11) 0.38386(11) 0.0470(4) Uani 1 1 d . . .
C2S C 1.1104(2) -0.02969(12) 0.38207(11) 0.0513(4) Uani 1 1 d . A .
N1T N 1.32876(17) 0.03221(10) 0.15551(10) 0.0579(4) Uani 1 1 d . A .
H1T1 H 1.2860 0.0747 0.1228 0.069 Uiso 1 1 calc R . .
H1T2 H 1.3933 0.0546 0.1988 0.069 Uiso 1 1 calc R . .
C1T C 1.4004(2) -0.02218(16) 0.11217(14) 0.0649(6) Uani 1 1 d . . .
C2T C 1.4073(2) -0.10845(15) 0.14450(14) 0.0631(5) Uani 1 1 d . A .
N2T N 1.26464(19) -0.14345(10) 0.13039(10) 0.0588(4) Uani 1 1 d . A .
H2T1 H 1.2667 -0.1957 0.1515 0.071 Uiso 1 1 calc R . .
H2T2 H 1.2199 -0.1451 0.0767 0.071 Uiso 1 1 calc R . .
H11S H 1.235(2) -0.1268(13) 0.4380(14) 0.068(6) Uiso 1 1 d . . .
H12S H 1.115(2) -0.1555(14) 0.3652(13) 0.065(6) Uiso 1 1 d . . .
H21S H 1.057(2) -0.0272(14) 0.4259(14) 0.072(6) Uiso 1 1 d . . .
H22S H 1.189(3) 0.0190(16) 0.3998(15) 0.082(7) Uiso 1 1 d . . .
H11T H 1.500(3) -0.0035(16) 0.1142(15) 0.085(7) Uiso 1 1 d . . .
H12T H 1.348(3) -0.0251(16) 0.0541(16) 0.083(7) Uiso 1 1 d . . .
H21T H 1.454(2) -0.1080(15) 0.2080(15) 0.076(7) Uiso 1 1 d . . .
H22T H 1.474(3) -0.1460(18) 0.1164(17) 0.104(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N31 Na1 N21 124.62(5) . . ?
N31 Na1 N12 104.23(5) . . ?
N21 Na1 N12 104.29(5) . . ?
N31 Na1 N11 98.44(5) . . ?
N21 Na1 N11 100.67(5) . . ?
N12 Na1 N11 127.04(6) . . ?
N31 Na1 C16 117.11(5) . . ?
N21 Na1 C16 80.34(5) . . ?
N12 Na1 C16 24.09(4) . . ?
N11 Na1 C16 136.19(5) . . ?
N1SB Na2 N2SB 71.3(5) . . ?
N1SB Na2 N2T 88.0(4) . . ?
N2SB Na2 N2T 159.0(4) . . ?
N1SB Na2 N1T 112.0(8) . . ?
N2SB Na2 N1T 116.4(9) . . ?
N2T Na2 N1T 74.07(6) . . ?
N1SB Na2 N2S 70.6(4) . . ?
N2SB Na2 N2S 14.8(9) . . ?
N2T Na2 N2S 151.46(12) . . ?
N1T Na2 N2S 130.89(11) . . ?
N1SB Na2 N1S 6.6(9) . . ?
N2SB Na2 N1S 70.4(4) . . ?
N2T Na2 N1S 89.37(9) . . ?
N1T Na2 N1S 106.20(8) . . ?
N2S Na2 N1S 71.61(14) . . ?
N1SB Na2 C22 140.3(9) . . ?
N2SB Na2 C22 101.1(7) . . ?
N2T Na2 C22 92.58(6) . . ?
N1T Na2 C22 106.22(5) . . ?
N2S Na2 C22 92.34(10) . . ?
N1S Na2 C22 146.77(7) . . ?
N1SB Na2 C2T 85.3(4) . . ?
N2SB Na2 C2T 146.6(8) . . ?
N2T Na2 C2T 27.87(6) . . ?
N1T Na2 C2T 50.74(6) . . ?
N2S Na2 C2T 154.52(12) . . ?
N1S Na2 C2T 83.54(9) . . ?
C22 Na2 C2T 112.04(6) . . ?
C11 N11 C15 114.01(13) . . ?
C11 N11 Na1 128.34(11) . . ?
C15 N11 Na1 117.44(10) . . ?
N11 C11 C12 125.53(15) . . ?
N11 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C11 C12 C13 120.79(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 113.42(13) . . ?
C14 C13 C18 123.20(13) . 4_666 ?
C12 C13 C18 123.38(13) . 4_666 ?
C15 C14 C13 121.24(14) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N11 C15 C14 125.01(14) . . ?
N11 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C21 N21 C25 113.86(12) . . ?
C21 N21 Na1 132.00(10) . . ?
C25 N21 Na1 114.10(10) . . ?
N21 C21 C22 125.55(14) . . ?
N21 C21 H21 117.2 . . ?
C22 C21 H21 117.2 . . ?
C21 C22 C23 120.67(13) . . ?
C21 C22 Na2 89.03(9) . . ?
C23 C22 Na2 84.26(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
Na2 C22 H22 96.8 . . ?
C23 C23 C22 122.99(15) 3_755 . ?
C23 C23 C24 123.29(15) 3_755 . ?
C22 C23 C24 113.71(12) . . ?
C25 C24 C23 120.55(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N21 C25 C24 125.62(14) . . ?
N21 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
C31 N31 C35 113.68(12) . . ?
C31 N31 Na1 123.90(10) . . ?
C35 N31 Na1 117.93(10) . . ?
N31 C31 C32 125.58(13) . . ?
N31 C31 H31 117.2 . . ?
C32 C31 H31 117.2 . . ?
C31 C32 C33 120.67(13) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 113.78(12) . . ?
C34 C33 C33 123.07(15) . 3_656 ?
C32 C33 C33 123.15(15) . 3_656 ?
C35 C34 C33 120.59(13) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N31 C35 C34 125.69(14) . . ?
N31 C35 H35 117.2 . . ?
C34 C35 H35 117.2 . . ?
C16 N12 C110 113.67(13) . . ?
C16 N12 Na1 109.80(10) . . ?
C110 N12 Na1 131.49(10) . . ?
N12 C16 C17 125.37(14) . . ?
N12 C16 Na1 46.12(7) . . ?
C17 C16 Na1 162.09(11) . . ?
N12 C16 H16 117.3 . . ?
C17 C16 H16 117.3 . . ?
Na1 C16 H16 73.6 . . ?
C16 C17 C18 121.17(14) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 113.34(13) . . ?
C17 C18 C13 122.82(13) . 4_465 ?
C19 C18 C13 123.83(13) . 4_465 ?
C110 C19 C18 120.92(14) . . ?
C110 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N12 C110 C19 125.45(14) . . ?
N12 C110 H110 117.3 . . ?
C19 C110 H110 117.3 . . ?
C1S N1S Na2 107.87(18) . . ?
C1S N1S H1S1 110.1 . . ?
Na2 N1S H1S1 110.1 . . ?
C1S N1S H1S2 110.1 . . ?
Na2 N1S H1S2 110.1 . . ?
H1S1 N1S H1S2 108.4 . . ?
C2S N2S Na2 109.9(2) . . ?
C2S N2S H2S1 109.7 . . ?
Na2 N2S H2S1 109.7 . . ?
C2S N2S H2S2 109.7 . . ?
Na2 N2S H2S2 109.7 . . ?
H2S1 N2S H2S2 108.2 . . ?
C2S N2SB Na2 115.6(9) . . ?
C2S N2SB H2S3 108.4 . . ?
Na2 N2SB H2S3 108.4 . . ?
C2S N2SB H2S4 108.4 . . ?
Na2 N2SB H2S4 108.4 . . ?
H2S3 N2SB H2S4 107.4 . . ?
C1S N1SB Na2 116.6(9) . . ?
C1S N1SB H1S3 108.1 . . ?
Na2 N1SB H1S3 108.1 . . ?
C1S N1SB H1S4 108.1 . . ?
Na2 N1SB H1S4 108.1 . . ?
H1S3 N1SB H1S4 107.3 . . ?
N1SB C1S C2S 113.0(8) . . ?
N1S C1S C2S 112.15(19) . . ?
N1SB C1S H11S 120.1(16) . . ?
N1S C1S H11S 111.0(13) . . ?
C2S C1S H11S 111.6(13) . . ?
N1SB C1S H12S 94.8(19) . . ?
N1S C1S H12S 106.5(12) . . ?
C2S C1S H12S 110.3(13) . . ?
H11S C1S H12S 105.0(18) . . ?
N2SB C2S C1S 117.8(7) . . ?
N2S C2S C1S 110.2(2) . . ?
N2SB C2S H21S 124.8(16) . . ?
N2S C2S H21S 113.5(13) . . ?
C1S C2S H21S 110.8(13) . . ?
N2SB C2S H22S 85(2) . . ?
N2S C2S H22S 110.2(13) . . ?
C1S C2S H22S 109.3(13) . . ?
H21S C2S H22S 102.6(18) . . ?
C1T N1T Na2 109.02(12) . . ?
C1T N1T H1T1 109.9 . . ?
Na2 N1T H1T1 109.9 . . ?
C1T N1T H1T2 109.9 . . ?
Na2 N1T H1T2 109.9 . . ?
H1T1 N1T H1T2 108.3 . . ?
N1T C1T C2T 110.89(17) . . ?
N1T C1T H11T 112.8(15) . . ?
C2T C1T H11T 108.3(15) . . ?
N1T C1T H12T 110.7(14) . . ?
C2T C1T H12T 106.9(15) . . ?
H11T C1T H12T 107(2) . . ?
N2T C2T C1T 110.36(17) . . ?
N2T C2T Na2 50.61(9) . . ?
C1T C2T Na2 81.30(12) . . ?
N2T C2T H21T 108.1(12) . . ?
C1T C2T H21T 109.9(13) . . ?
Na2 C2T H21T 80.9(12) . . ?
N2T C2T H22T 111.0(15) . . ?
C1T C2T H22T 109.2(15) . . ?
Na2 C2T H22T 161.6(15) . . ?
H21T C2T H22T 108.2(19) . . ?
C2T N2T Na2 101.52(12) . . ?
C2T N2T H2T1 111.5 . . ?
Na2 N2T H2T1 111.5 . . ?
C2T N2T H2T2 111.5 . . ?
Na2 N2T H2T2 111.5 . . ?
H2T1 N2T H2T2 109.3 . . ?
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 N31 2.3593(13) . ?
Na1 N21 2.3778(13) . ?
Na1 N12 2.3901(14) . ?
Na1 N11 2.3916(15) . ?
Na1 C16 3.1201(19) . ?
Na2 N1SB 2.369(19) . ?
Na2 N2SB 2.389(17) . ?
Na2 N2T 2.4213(18) . ?
Na2 N1T 2.4291(18) . ?
Na2 N2S 2.467(5) . ?
Na2 N1S 2.518(4) . ?
Na2 C22 3.026(2) . ?
Na2 C2T 3.070(2) . ?
N11 C11 1.355(2) . ?
N11 C15 1.355(2) . ?
C11 C12 1.366(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(2) . ?
C13 C18 1.4266(19) 4_666 ?
C14 C15 1.368(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C21 1.352(2) . ?
N21 C25 1.353(2) . ?
C21 C22 1.371(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.4253(19) . ?
C22 H22 0.9500 . ?
C23 C23 1.423(3) 3_755 ?
C23 C24 1.4265(19) . ?
C24 C25 1.371(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C31 1.352(2) . ?
N31 C35 1.356(2) . ?
C31 C32 1.365(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.4252(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.4227(19) . ?
C33 C33 1.427(3) 3_656 ?
C34 C35 1.364(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N12 C16 1.353(2) . ?
N12 C110 1.359(2) . ?
C16 C17 1.368(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.4241(19) . ?
C18 C13 1.4266(19) 4_465 ?
C19 C110 1.367(2) . ?
C19 H19 0.9500 . ?
C110 H110 0.9500 . ?
N1S C1S 1.451(4) . ?
N1S H1S1 0.9200 . ?
N1S H1S2 0.9200 . ?
N2S C2S 1.460(5) . ?
N2S H2S1 0.9200 . ?
N2S H2S2 0.9200 . ?
N2SB C2S 1.425(17) . ?
N2SB H2S3 0.9200 . ?
N2SB H2S4 0.9200 . ?
N1SB C1S 1.429(16) . ?
N1SB H1S3 0.9200 . ?
N1SB H1S4 0.9200 . ?
C1S C2S 1.502(3) . ?
C1S H11S 0.97(2) . ?
C1S H12S 0.98(2) . ?
C2S H21S 1.03(2) . ?
C2S H22S 1.09(3) . ?
N1T C1T 1.446(3) . ?
N1T H1T1 0.9200 . ?
N1T H1T2 0.9200 . ?
C1T C2T 1.500(3) . ?
C1T H11T 1.01(3) . ?
C1T H12T 1.01(3) . ?
C2T N2T 1.465(3) . ?
C2T H21T 1.08(3) . ?
C2T H22T 1.09(3) . ?
N2T H2T1 0.9200 . ?
N2T H2T2 0.9200 . ?
