#------------------------------------------------------------------------------
#$Date: 2018-08-17 05:14:01 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/37/4083794.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_4083794
loop_
_publ_author_name
'Zhang, Dao'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Deprotonation Attempts on Imidazolium Salt Tethered by Substituted Phenol
 and Construction of Its Magnesium Complex by Transmetalation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5506
_journal_page_last               5509
_journal_paper_doi               10.1021/om060691t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C23 H35 N2 Na O2'
_chemical_formula_weight         394.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.204(13)
_cell_angle_beta                 65.035(9)
_cell_angle_gamma                64.229(11)
_cell_formula_units_Z            4
_cell_length_a                   12.712(2)
_cell_length_b                   14.622(3)
_cell_length_c                   15.029(4)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2280.3(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9165
_diffrn_measured_fraction_theta_max 0.9182
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34794
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9620
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0015Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                5293
_reflns_number_total             9621
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             4074484
_cod_data_source_file            om060691tsi20060731_100417.cif
_cod_data_source_block           '_Na2[CO]2(THF)2'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C46 H70 N4 Na2 O4 '
_cod_database_code               4083794
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
Na(1) Na 0.59657(9) 0.41774(7) 0.04440(7) 0.0284(3) Uani 1.00 1 d
Na(2) Na 0.55891(9) 0.08225(7) 0.45558(7) 0.0282(3) Uani 1.00 1 d
O(1) O 0.3971(2) 0.53250(13) 0.10739(12) 0.0270(5) Uani 1.00 1 d
O(2) O 0.6638(2) 0.2427(1) 0.0562(2) 0.0463(7) Uani 1.00 1 d
O(3) O 0.5367(2) -0.03244(13) 0.39270(12) 0.0265(5) Uani 1.00 1 d
O(4) O 0.4628(2) 0.2572(1) 0.4438(2) 0.0458(6) Uani 1.00 1 d
N(1) N 0.6600(2) 0.4650(2) 0.1520(2) 0.0298(6) Uani 1.00 1 d
N(2) N 0.6364(2) 0.5671(2) 0.2582(2) 0.0274(6) Uani 1.00 1 d
N(3) N 0.7768(2) 0.0350(2) 0.3481(2) 0.0295(6) Uani 1.00 1 d
N(4) N 0.9616(2) -0.0669(2) 0.2419(2) 0.0277(6) Uani 1.00 1 d
C(1) C 0.3247(2) 0.5813(2) 0.1918(2) 0.0215(6) Uani 1.00 1 d
C(2) C 0.2053(2) 0.5769(2) 0.2545(2) 0.0226(6) Uani 1.00 1 d
C(3) C 0.1346(2) 0.6312(2) 0.3432(2) 0.0225(6) Uani 1.00 1 d
C(4) C 0.1714(2) 0.6916(2) 0.3750(2) 0.0223(6) Uani 1.00 1 d
C(5) C 0.2871(2) 0.6960(2) 0.3135(2) 0.0227(6) Uani 1.00 1 d
C(6) C 0.3635(2) 0.6423(2) 0.2251(2) 0.0207(6) Uani 1.00 1 d
C(7) C 0.4940(2) 0.6425(2) 0.1646(2) 0.0241(6) Uani 1.00 1 d
C(8) C 0.5966(2) 0.5582(2) 0.1904(2) 0.0228(6) Uani 1.00 1 d
C(9) C 0.7304(3) 0.4739(2) 0.2619(2) 0.0333(8) Uani 1.00 1 d
C(10) C 0.7430(2) 0.4131(2) 0.1973(2) 0.0352(8) Uani 1.00 1 d
C(11) C 0.1602(2) 0.5077(2) 0.2266(2) 0.0274(7) Uani 1.00 1 d
C(12) C 0.1592(3) 0.5309(2) 0.1235(2) 0.0377(9) Uani 1.00 1 d
C(13) C 0.2496(3) 0.3964(2) 0.2294(2) 0.0385(8) Uani 1.00 1 d
C(14) C 0.0256(3) 0.5206(2) 0.2978(2) 0.0420(9) Uani 1.00 1 d
C(15) C 0.0943(2) 0.7487(2) 0.4739(2) 0.0260(7) Uani 1.00 1 d
C(16) C -0.0256(3) 0.7304(2) 0.5335(2) 0.0443(9) Uani 1.00 1 d
C(17) C 0.0535(3) 0.8634(2) 0.4586(2) 0.0348(8) Uani 1.00 1 d
C(18) C 0.1762(3) 0.7134(2) 0.5344(2) 0.0459(9) Uani 1.00 1 d
C(19) C 0.5928(3) 0.6567(2) 0.3157(2) 0.0372(8) Uani 1.00 1 d
C(20) C 0.6188(3) 0.1918(2) 0.0174(2) 0.0412(9) Uani 1.00 1 d
C(21) C 0.6900(3) 0.0789(2) 0.0274(2) 0.0456(9) Uani 1.00 1 d
C(22) C 0.7552(4) 0.0728(3) 0.0919(3) 0.076(2) Uani 1.00 1 d
C(23) C 0.7097(5) 0.1750(3) 0.1243(3) 0.089(2) Uani 1.00 1 d
C(24) C 0.5975(2) -0.0814(2) 0.3081(2) 0.0225(6) Uani 1.00 1 d
C(25) C 0.5361(2) -0.0763(2) 0.2460(2) 0.0211(6) Uani 1.00 1 d
C(26) C 0.6091(2) -0.1311(2) 0.1570(2) 0.0215(6) Uani 1.00 1 d
C(27) C 0.7382(2) -0.1916(2) 0.1247(2) 0.0217(6) Uani 1.00 1 d
C(28) C 0.7969(2) -0.1961(2) 0.1869(2) 0.0222(6) Uani 1.00 1 d
C(29) C 0.7309(2) -0.1419(2) 0.2746(2) 0.0207(6) Uani 1.00 1 d
C(30) C 0.8012(2) -0.1423(2) 0.3353(2) 0.0246(6) Uani 1.00 1 d
C(31) C 0.8453(2) -0.0581(2) 0.3094(2) 0.0234(6) Uani 1.00 1 d
C(32) C 0.8537(3) 0.0867(2) 0.3026(2) 0.0345(8) Uani 1.00 1 d
C(33) C 0.9667(3) 0.0262(2) 0.2382(2) 0.0345(8) Uani 1.00 1 d
C(34) C 0.3946(2) -0.0079(2) 0.2735(2) 0.0264(7) Uani 1.00 1 d
C(35) C 0.3135(3) -0.0309(2) 0.3760(2) 0.0370(8) Uani 1.00 1 d
C(36) C 0.3755(3) 0.1037(2) 0.2710(2) 0.0380(8) Uani 1.00 1 d
C(37) C 0.3434(3) -0.0209(2) 0.2027(2) 0.0414(8) Uani 1.00 1 d
C(38) C 0.8170(2) -0.2490(2) 0.0262(2) 0.0261(6) Uani 1.00 1 d
C(39) C 0.7379(3) -0.2300(2) -0.0333(2) 0.0437(9) Uani 1.00 1 d
C(40) C 0.9246(3) -0.2141(2) -0.0344(2) 0.0453(9) Uani 1.00 1 d
C(41) C 0.8761(3) -0.3633(2) 0.0414(2) 0.0351(8) Uani 1.00 1 d
C(42) C 1.0657(3) -0.1565(2) 0.1850(2) 0.0388(8) Uani 1.00 1 d
C(43) C 0.3281(3) 0.3080(2) 0.4825(2) 0.0406(9) Uani 1.00 1 d
C(44) C 0.2960(3) 0.4213(2) 0.4726(2) 0.0439(9) Uani 1.00 1 d
C(45) C 0.4202(4) 0.4273(3) 0.4082(3) 0.0753(13) Uani 1.00 1 d
C(46) C 0.5095(4) 0.3249(3) 0.3751(3) 0.0833(13) Uani 1.00 1 d
H(1) H 0.0544(2) 0.6268(2) 0.3851(2) 0.0256(12) Uiso 1.00 1 c
H(2) H 0.3155(2) 0.7383(2) 0.3328(2) 0.0275(12) Uiso 1.00 1 c
H(3) H 0.5131(2) 0.6359(2) 0.0958(2) 0.0300(13) Uiso 1.00 1 c
H(4) H 0.4920(2) 0.7067(2) 0.1761(2) 0.0300(13) Uiso 1.00 1 c
H(5) H 0.7773(3) 0.4565(2) 0.3036(2) 0.0407(13) Uiso 1.00 1 c
H(6) H 0.8020(2) 0.3424(2) 0.1841(2) 0.0395(13) Uiso 1.00 1 c
H(7) H 0.2434(3) 0.5230(2) 0.0765(2) 0.052(2) Uiso 1.00 1 c
H(8) H 0.1344(3) 0.4844(2) 0.1064(2) 0.052(2) Uiso 1.00 1 c
H(9) H 0.0991(3) 0.6001(2) 0.1223(2) 0.052(2) Uiso 1.00 1 c
H(10) H 0.2466(3) 0.3807(2) 0.2956(2) 0.049(1) Uiso 1.00 1 c
H(11) H 0.2233(3) 0.3523(2) 0.2104(2) 0.049(1) Uiso 1.00 1 c
H(12) H 0.3356(3) 0.3860(2) 0.1845(2) 0.049(1) Uiso 1.00 1 c
H(13) H -0.0340(3) 0.5898(2) 0.2959(2) 0.052(2) Uiso 1.00 1 c
H(14) H 0.0020(3) 0.4741(2) 0.2792(2) 0.052(2) Uiso 1.00 1 c
H(15) H 0.0237(3) 0.5058(2) 0.3637(2) 0.052(2) Uiso 1.00 1 c
H(16) H -0.0714(3) 0.7669(2) 0.5958(2) 0.049(1) Uiso 1.00 1 c
H(17) H -0.0790(3) 0.7543(2) 0.4964(2) 0.049(1) Uiso 1.00 1 c
H(18) H -0.0031(3) 0.6583(2) 0.5452(2) 0.049(1) Uiso 1.00 1 c
H(19) H 0.1285(3) 0.8772(2) 0.4218(2) 0.0389(13) Uiso 1.00 1 c
H(20) H -0.0006(3) 0.8866(2) 0.4221(2) 0.0386(13) Uiso 1.00 1 c
H(21) H 0.0073(3) 0.8988(2) 0.5215(2) 0.0386(13) Uiso 1.00 1 c
H(22) H 0.2020(3) 0.6409(2) 0.5451(2) 0.051(1) Uiso 1.00 1 c
H(23) H 0.2510(3) 0.7278(2) 0.4985(2) 0.051(2) Uiso 1.00 1 c
H(24) H 0.1284(3) 0.7492(2) 0.5972(2) 0.051(1) Uiso 1.00 1 c
H(25) H 0.6632(3) 0.6749(2) 0.3011(2) 0.050(1) Uiso 1.00 1 c
H(26) H 0.5267(3) 0.7128(2) 0.2997(2) 0.050(1) Uiso 1.00 1 c
H(27) H 0.5592(3) 0.6420(2) 0.3850(2) 0.050(1) Uiso 1.00 1 c
H(28) H 0.5283(3) 0.2116(2) 0.0544(2) 0.049(1) Uiso 1.00 1 c
H(29) H 0.6349(3) 0.2090(2) -0.0510(2) 0.049(1) Uiso 1.00 1 c
H(30) H 0.6320(3) 0.0456(2) 0.0573(2) 0.054(2) Uiso 1.00 1 c
H(31) H 0.7514(3) 0.0478(2) -0.0363(2) 0.054(2) Uiso 1.00 1 c
H(32) H 0.7342(4) 0.0300(3) 0.1476(3) 0.104(3) Uiso 1.00 1 c
H(33) H 0.8465(4) 0.0453(3) 0.0554(3) 0.105(3) Uiso 1.00 1 c
H(34) H 0.7786(5) 0.1859(3) 0.1266(3) 0.114(3) Uiso 1.00 1 c
H(35) H 0.6418(5) 0.1869(3) 0.1891(3) 0.114(3) Uiso 1.00 1 c
H(36) H 0.5665(2) -0.1269(2) 0.1150(2) 0.0262(12) Uiso 1.00 1 c
H(37) H 0.8866(2) -0.2390(2) 0.1680(2) 0.0256(12) Uiso 1.00 1 c
H(38) H 0.7442(2) -0.1350(2) 0.4040(2) 0.0296(13) Uiso 1.00 1 c
H(39) H 0.8743(2) -0.2067(2) 0.3246(2) 0.0295(13) Uiso 1.00 1 c
H(40) H 0.8291(3) 0.1573(2) 0.3160(2) 0.044(1) Uiso 1.00 1 c
H(41) H 1.0376(3) 0.0438(2) 0.1966(2) 0.044(1) Uiso 1.00 1 c
H(42) H 0.2255(3) 0.0164(2) 0.3931(2) 0.0421(13) Uiso 1.00 1 c
H(43) H 0.3202(3) -0.0998(2) 0.3772(2) 0.0419(13) Uiso 1.00 1 c
H(44) H 0.3436(3) -0.0239(2) 0.4229(2) 0.0422(13) Uiso 1.00 1 c
H(45) H 0.4061(3) 0.1141(2) 0.3160(2) 0.0409(13) Uiso 1.00 1 c
H(46) H 0.4227(3) 0.1197(2) 0.2049(2) 0.0410(13) Uiso 1.00 1 c
H(47) H 0.2860(3) 0.1475(2) 0.2901(2) 0.0409(13) Uiso 1.00 1 c
H(48) H 0.2552(3) 0.0262(2) 0.2208(2) 0.048(1) Uiso 1.00 1 c
H(49) H 0.3932(3) -0.0071(2) 0.1366(2) 0.048(1) Uiso 1.00 1 c
H(50) H 0.3501(3) -0.0899(2) 0.2054(2) 0.048(1) Uiso 1.00 1 c
H(51) H 0.7004(3) -0.1578(2) -0.0449(2) 0.048(1) Uiso 1.00 1 c
H(52) H 0.7910(3) -0.2664(2) -0.0957(2) 0.049(1) Uiso 1.00 1 c
H(53) H 0.6712(3) -0.2537(2) 0.0036(2) 0.049(1) Uiso 1.00 1 c
H(54) H 0.9777(3) -0.2288(2) 0.0017(2) 0.049(1) Uiso 1.00 1 c
H(55) H 0.9752(3) -0.2500(2) -0.0972(2) 0.049(1) Uiso 1.00 1 c
H(56) H 0.8891(3) -0.1416(2) -0.0453(2) 0.049(1) Uiso 1.00 1 c
H(57) H 0.8089(3) -0.3868(2) 0.0773(2) 0.0408(13) Uiso 1.00 1 c
H(58) H 0.9288(3) -0.3984(2) -0.0216(2) 0.0409(13) Uiso 1.00 1 c
H(59) H 0.9275(3) -0.3772(2) 0.0788(2) 0.0408(13) Uiso 1.00 1 c
H(60) H 1.0393(3) -0.2123(2) 0.2008(2) 0.0439(13) Uiso 1.00 1 c
H(61) H 1.0876(3) -0.1421(2) 0.1156(2) 0.044(1) Uiso 1.00 1 c
H(62) H 1.1390(3) -0.1748(2) 0.2005(2) 0.0440(13) Uiso 1.00 1 c
H(63) H 0.2945(3) 0.2880(2) 0.4456(2) 0.050(1) Uiso 1.00 1 c
H(64) H 0.2931(3) 0.2910(2) 0.5510(2) 0.050(1) Uiso 1.00 1 c
H(65) H 0.2350(3) 0.4543(2) 0.4423(2) 0.052(2) Uiso 1.00 1 c
H(66) H 0.2622(3) 0.4527(2) 0.5363(2) 0.052(2) Uiso 1.00 1 c
H(67) H 0.4122(4) 0.4705(3) 0.3528(3) 0.086(2) Uiso 1.00 1 c
H(68) H 0.4474(4) 0.4543(3) 0.4453(3) 0.086(2) Uiso 1.00 1 c
H(69) H 0.5917(4) 0.3139(3) 0.3725(3) 0.080(2) Uiso 1.00 1 c
H(70) H 0.5176(4) 0.3132(3) 0.3105(3) 0.081(2) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.036 0.025
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Na(1) O(2) 126.30(9) yes
O(1) Na(1) N(1) 93.92(8) yes
O(2) Na(1) N(1) 105.4(1) yes
O(3) Na(2) O(4) 126.2(1) yes
O(3) Na(2) N(3) 93.99(9) yes
O(4) Na(2) N(3) 105.45(8) yes
C(1) O(1) Na(1) 134.0(2) yes
C(20) O(2) C(23) 106.1(3) yes
C(20) O(2) Na(1) 120.0(2) yes
C(23) O(2) Na(1) 130.2(3) yes
C(24) O(3) Na(2) 133.9(2) yes
C(43) O(4) C(46) 106.2(2) yes
C(43) O(4) Na(2) 120.0(2) yes
C(46) O(4) Na(2) 130.1(2) yes
C(8) N(1) C(10) 105.7(3) yes
C(8) N(1) Na(1) 119.3(2) yes
C(10) N(1) Na(1) 134.5(2) yes
C(8) N(2) C(9) 106.9(2) yes
C(8) N(2) C(19) 128.1(2) yes
C(9) N(2) C(19) 125.1(3) yes
C(31) N(3) C(32) 105.3(2) yes
C(31) N(3) Na(2) 119.5(2) yes
C(32) N(3) Na(2) 134.7(2) yes
C(31) N(4) C(33) 107.1(2) yes
C(31) N(4) C(42) 128.1(3) yes
C(33) N(4) C(42) 124.7(2) yes
C(2) C(1) C(6) 116.9(2) yes
C(2) C(1) O(1) 123.0(3) yes
C(6) C(1) O(1) 120.1(2) yes
C(3) C(2) C(11) 120.8(2) yes
C(3) C(2) C(1) 119.1(3) yes
C(11) C(2) C(1) 120.1(2) yes
C(4) C(3) H(1) 117.8(3) no
C(4) C(3) C(2) 124.1(2) yes
H(1) C(3) C(2) 118.1(4) no
C(5) C(4) C(15) 120.0(3) yes
C(5) C(4) C(3) 116.5(2) yes
C(15) C(4) C(3) 123.4(2) yes
C(6) C(5) H(2) 118.7(3) no
C(6) C(5) C(4) 122.4(3) yes
H(2) C(5) C(4) 118.9(2) no
C(7) C(6) C(1) 118.5(2) yes
C(7) C(6) C(5) 120.4(3) yes
C(1) C(6) C(5) 121.0(2) yes
C(8) C(7) H(3) 108.9(2) no
C(8) C(7) H(4) 108.5(3) no
C(8) C(7) C(6) 112.8(2) yes
H(3) C(7) H(4) 109.5(3) no
H(3) C(7) C(6) 108.6(3) no
H(4) C(7) C(6) 108.5(2) no
N(1) C(8) N(2) 110.7(2) yes
N(1) C(8) C(7) 125.3(3) yes
N(2) C(8) C(7) 124.0(2) yes
C(10) C(9) H(5) 127.4(3) no
C(10) C(9) N(2) 106.4(3) yes
H(5) C(9) N(2) 126.3(3) no
H(6) C(10) N(1) 124.4(4) no
H(6) C(10) C(9) 125.2(4) no
N(1) C(10) C(9) 110.4(2) yes
C(12) C(11) C(13) 109.0(2) yes
C(12) C(11) C(14) 107.2(3) yes
C(12) C(11) C(2) 111.3(2) yes
C(13) C(11) C(14) 107.7(2) yes
C(13) C(11) C(2) 109.3(3) yes
C(14) C(11) C(2) 112.2(2) yes
H(7) C(12) H(8) 109.5(4) no
H(7) C(12) H(9) 109.5(4) no
H(7) C(12) C(11) 109.4(4) no
H(8) C(12) H(9) 109.5(5) no
H(8) C(12) C(11) 109.7(3) no
H(9) C(12) C(11) 109.4(3) no
H(10) C(13) H(11) 109.5(4) no
H(10) C(13) H(12) 109.5(5) no
H(10) C(13) C(11) 109.0(3) no
H(11) C(13) H(12) 109.5(4) no
H(11) C(13) C(11) 109.9(4) no
H(12) C(13) C(11) 109.4(3) no
H(13) C(14) H(14) 109.5(5) no
H(13) C(14) H(15) 109.5(4) no
H(13) C(14) C(11) 109.8(3) no
H(14) C(14) H(15) 109.5(4) no
H(14) C(14) C(11) 109.7(3) no
H(15) C(14) C(11) 108.9(4) no
C(16) C(15) C(17) 107.4(2) yes
C(16) C(15) C(18) 108.1(2) yes
C(16) C(15) C(4) 112.6(3) yes
C(17) C(15) C(18) 108.8(3) yes
C(17) C(15) C(4) 110.6(2) yes
C(18) C(15) C(4) 109.2(2) yes
H(16) C(16) H(17) 109.5(4) no
H(16) C(16) H(18) 109.5(4) no
H(16) C(16) C(15) 110.3(4) no
H(17) C(16) H(18) 109.5(5) no
H(17) C(16) C(15) 108.5(3) no
H(18) C(16) C(15) 109.6(3) no
H(19) C(17) H(20) 109.5(4) no
H(19) C(17) H(21) 109.5(5) no
H(19) C(17) C(15) 109.1(2) no
H(20) C(17) H(21) 109.5(3) no
H(20) C(17) C(15) 109.3(4) no
H(21) C(17) C(15) 110.1(3) no
H(22) C(18) H(23) 109.5(4) no
H(22) C(18) H(24) 109.5(4) no
H(22) C(18) C(15) 109.6(5) no
H(23) C(18) H(24) 109.5(5) no
H(23) C(18) C(15) 108.9(3) no
H(24) C(18) C(15) 110.0(3) no
H(25) C(19) H(26) 109.5(4) no
H(25) C(19) H(27) 109.5(5) no
H(25) C(19) N(2) 109.7(3) no
H(26) C(19) H(27) 109.5(3) no
H(26) C(19) N(2) 109.5(4) no
H(27) C(19) N(2) 109.2(3) no
C(21) C(20) H(28) 110.1(4) no
C(21) C(20) H(29) 110.5(3) no
C(21) C(20) O(2) 106.9(3) yes
H(28) C(20) H(29) 109.5(5) no
H(28) C(20) O(2) 109.9(4) no
H(29) C(20) O(2) 110.0(4) no
C(22) C(21) H(30) 110.7(4) no
C(22) C(21) H(31) 110.7(4) no
C(22) C(21) C(20) 104.4(3) yes
H(30) C(21) H(31) 109.5(5) no
H(30) C(21) C(20) 111.0(3) no
H(31) C(21) C(20) 110.5(3) no
C(23) C(22) H(32) 110.5(5) no
C(23) C(22) H(33) 110.4(6) no
C(23) C(22) C(21) 106.1(4) yes
H(32) C(22) H(33) 109.5(5) no
H(32) C(22) C(21) 110.1(6) no
H(33) C(22) C(21) 110.2(5) no
H(34) C(23) H(35) 109.5(7) no
H(34) C(23) O(2) 109.5(4) no
H(34) C(23) C(22) 109.7(5) no
H(35) C(23) O(2) 109.9(5) no
H(35) C(23) C(22) 110.0(5) no
O(2) C(23) C(22) 108.3(5) yes
C(25) C(24) C(29) 117.3(2) yes
C(25) C(24) O(3) 122.7(2) yes
C(29) C(24) O(3) 120.0(3) yes
C(26) C(25) C(34) 120.7(3) yes
C(26) C(25) C(24) 118.5(2) yes
C(34) C(25) C(24) 120.6(2) yes
C(27) C(26) H(36) 117.5(2) no
C(27) C(26) C(25) 124.5(3) yes
H(36) C(26) C(25) 118.0(2) no
C(28) C(27) C(38) 120.0(2) yes
C(28) C(27) C(26) 116.2(2) yes
C(38) C(27) C(26) 123.8(3) yes
C(29) C(28) H(37) 118.9(4) no
C(29) C(28) C(27) 122.2(2) yes
H(37) C(28) C(27) 118.9(3) no
C(30) C(29) C(24) 118.6(2) yes
C(30) C(29) C(28) 120.1(2) yes
C(24) C(29) C(28) 121.2(3) yes
C(31) C(30) H(38) 108.7(3) no
C(31) C(30) H(39) 108.8(3) no
C(31) C(30) C(29) 112.7(2) yes
H(38) C(30) H(39) 109.5(3) no
H(38) C(30) C(29) 108.3(3) no
H(39) C(30) C(29) 108.7(3) no
N(3) C(31) N(4) 110.8(3) yes
N(3) C(31) C(30) 125.1(2) yes
N(4) C(31) C(30) 124.1(2) yes
C(33) C(32) H(40) 124.8(4) no
C(33) C(32) N(3) 110.9(3) yes
H(40) C(32) N(3) 124.3(3) no
H(41) C(33) N(4) 126.6(3) no
H(41) C(33) C(32) 127.4(4) no
N(4) C(33) C(32) 105.9(3) yes
C(35) C(34) C(36) 109.0(2) yes
C(35) C(34) C(37) 106.6(3) yes
C(35) C(34) C(25) 111.4(2) yes
C(36) C(34) C(37) 108.0(2) yes
C(36) C(34) C(25) 109.0(3) yes
C(37) C(34) C(25) 112.6(2) yes
H(42) C(35) H(43) 109.5(4) no
H(42) C(35) H(44) 109.5(4) no
H(42) C(35) C(34) 109.6(3) no
H(43) C(35) H(44) 109.5(4) no
H(43) C(35) C(34) 109.7(3) no
H(44) C(35) C(34) 109.1(3) no
H(45) C(36) H(46) 109.5(5) no
H(45) C(36) H(47) 109.5(4) no
H(45) C(36) C(34) 109.6(3) no
H(46) C(36) H(47) 109.5(4) no
H(46) C(36) C(34) 109.2(3) no
H(47) C(36) C(34) 109.7(4) no
H(48) C(37) H(49) 109.5(4) no
H(48) C(37) H(50) 109.5(5) no
H(48) C(37) C(34) 109.6(4) no
H(49) C(37) H(50) 109.5(4) no
H(49) C(37) C(34) 108.9(4) no
H(50) C(37) C(34) 109.9(4) no
C(39) C(38) C(40) 108.1(2) yes
C(39) C(38) C(41) 108.0(3) yes
C(39) C(38) C(27) 112.2(2) yes
C(40) C(38) C(41) 108.4(2) yes
C(40) C(38) C(27) 109.3(3) yes
C(41) C(38) C(27) 110.9(2) yes
H(51) C(39) H(52) 109.5(4) no
H(51) C(39) H(53) 109.5(4) no
H(51) C(39) C(38) 109.6(4) no
H(52) C(39) H(53) 109.5(5) no
H(52) C(39) C(38) 110.1(3) no
H(53) C(39) C(38) 108.7(3) no
H(54) C(40) H(55) 109.5(4) no
H(54) C(40) H(56) 109.5(5) no
H(54) C(40) C(38) 108.6(3) no
H(55) C(40) H(56) 109.5(4) no
H(55) C(40) C(38) 110.0(4) no
H(56) C(40) C(38) 109.7(3) no
H(57) C(41) H(58) 109.5(5) no
H(57) C(41) H(59) 109.5(4) no
H(57) C(41) C(38) 109.1(3) no
H(58) C(41) H(59) 109.5(3) no
H(58) C(41) C(38) 109.9(3) no
H(59) C(41) C(38) 109.4(4) no
H(60) C(42) H(61) 109.5(5) no
H(60) C(42) H(62) 109.5(4) no
H(60) C(42) N(4) 109.2(3) no
H(61) C(42) H(62) 109.5(4) no
H(61) C(42) N(4) 109.3(3) no
H(62) C(42) N(4) 109.9(4) no
C(44) C(43) H(63) 110.2(3) no
C(44) C(43) H(64) 110.3(3) no
C(44) C(43) O(4) 106.9(3) yes
H(63) C(43) H(64) 109.5(5) no
H(63) C(43) O(4) 109.9(3) no
H(64) C(43) O(4) 110.0(3) no
C(45) C(44) H(65) 110.6(4) no
C(45) C(44) H(66) 110.7(5) no
C(45) C(44) C(43) 104.2(2) yes
H(65) C(44) H(66) 109.5(4) no
H(65) C(44) C(43) 111.0(4) no
H(66) C(44) C(43) 110.7(3) no
C(46) C(45) H(67) 110.5(4) no
C(46) C(45) H(68) 110.4(5) no
C(46) C(45) C(44) 106.2(4) yes
H(67) C(45) H(68) 109.5(6) no
H(67) C(45) C(44) 110.2(5) no
H(68) C(45) C(44) 110.1(4) no
H(69) C(46) H(70) 109.5(5) no
H(69) C(46) O(4) 109.7(4) no
H(69) C(46) C(45) 109.8(5) no
H(70) C(46) O(4) 109.9(5) no
H(70) C(46) C(45) 110.1(5) no
O(4) C(46) C(45) 107.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Na(1) O(1) 2.226(2) yes
Na(1) O(2) 2.321(2) yes
Na(1) N(1) 2.389(3) yes
Na(2) O(3) 2.227(3) yes
Na(2) O(4) 2.319(2) yes
Na(2) N(3) 2.387(2) yes
O(1) C(1) 1.311(3) yes
O(2) C(20) 1.422(5) yes
O(2) C(23) 1.423(5) yes
O(3) C(24) 1.313(3) yes
O(4) C(43) 1.422(3) yes
O(4) C(46) 1.429(5) yes
N(1) C(8) 1.327(3) yes
N(1) C(10) 1.373(4) yes
N(2) C(8) 1.359(4) yes
N(2) C(9) 1.379(3) yes
N(2) C(19) 1.457(4) yes
N(3) C(31) 1.327(3) yes
N(3) C(32) 1.377(4) yes
N(4) C(31) 1.358(3) yes
N(4) C(33) 1.381(4) yes
N(4) C(42) 1.455(3) yes
C(1) C(2) 1.433(4) yes
C(1) C(6) 1.424(5) yes
C(2) C(3) 1.394(3) yes
C(2) C(11) 1.542(5) yes
C(3) C(4) 1.386(5) yes
C(3) H(1) 0.970(4) no
C(4) C(5) 1.392(4) yes
C(4) C(15) 1.531(3) yes
C(5) C(6) 1.388(3) yes
C(5) H(2) 0.970(5) no
C(6) C(7) 1.520(4) yes
C(7) C(8) 1.495(3) yes
C(7) H(3) 0.970(4) no
C(7) H(4) 0.970(4) no
C(9) C(10) 1.342(5) yes
C(9) H(5) 0.970(5) no
C(10) H(6) 0.970(3) no
C(11) C(12) 1.534(4) yes
C(11) C(13) 1.533(3) yes
C(11) C(14) 1.534(4) yes
C(12) H(7) 0.970(4) no
C(12) H(8) 0.970(6) no
C(12) H(9) 0.970(4) no
C(13) H(10) 0.970(5) no
C(13) H(11) 0.970(6) no
C(13) H(12) 0.970(4) no
C(14) H(13) 0.970(4) no
C(14) H(14) 0.970(6) no
C(14) H(15) 0.970(5) no
C(15) C(16) 1.522(4) yes
C(15) C(17) 1.532(4) yes
C(15) C(18) 1.534(5) yes
C(16) H(16) 0.970(4) no
C(16) H(17) 0.970(5) no
C(16) H(18) 0.970(5) no
C(17) H(19) 0.970(4) no
C(17) H(20) 0.970(5) no
C(17) H(21) 0.970(4) no
C(18) H(22) 0.970(5) no
C(18) H(23) 0.970(5) no
C(18) H(24) 0.970(4) no
C(19) H(25) 0.970(6) no
C(19) H(26) 0.970(4) no
C(19) H(27) 0.970(4) no
C(20) C(21) 1.517(4) yes
C(20) H(28) 0.970(4) no
C(20) H(29) 0.970(5) no
C(21) C(22) 1.490(8) yes
C(21) H(30) 0.970(5) no
C(21) H(31) 0.970(4) no
C(22) C(23) 1.437(6) yes
C(22) H(32) 0.970(6) no
C(22) H(33) 0.970(6) no
C(23) H(34) 0.97(1) no
C(23) H(35) 0.970(6) no
C(24) C(25) 1.424(5) yes
C(24) C(29) 1.428(3) yes
C(25) C(26) 1.401(3) yes
C(25) C(34) 1.535(3) yes
C(26) C(27) 1.387(3) yes
C(26) H(36) 0.970(5) no
C(27) C(28) 1.399(5) yes
C(27) C(38) 1.530(3) yes
C(28) C(29) 1.384(3) yes
C(28) H(37) 0.970(3) no
C(29) C(30) 1.520(5) yes
C(30) C(31) 1.494(4) yes
C(30) H(38) 0.970(3) no
C(30) H(39) 0.970(3) no
C(32) C(33) 1.340(3) yes
C(32) H(40) 0.970(4) no
C(33) H(41) 0.970(5) no
C(34) C(35) 1.528(3) yes
C(34) C(36) 1.537(4) yes
C(34) C(37) 1.534(5) yes
C(35) H(42) 0.970(3) no
C(35) H(43) 0.970(5) no
C(35) H(44) 0.970(6) no
C(36) H(45) 0.970(6) no
C(36) H(46) 0.970(4) no
C(36) H(47) 0.970(4) no
C(37) H(48) 0.970(4) no
C(37) H(49) 0.970(4) no
C(37) H(50) 0.970(5) no
C(38) C(39) 1.523(5) yes
C(38) C(40) 1.536(5) yes
C(38) C(41) 1.527(3) yes
C(39) H(51) 0.970(4) no
C(39) H(52) 0.970(4) no
C(39) H(53) 0.970(5) no
C(40) H(54) 0.970(6) no
C(40) H(55) 0.970(4) no
C(40) H(56) 0.970(4) no
C(41) H(57) 0.970(5) no
C(41) H(58) 0.970(4) no
C(41) H(59) 0.970(5) no
C(42) H(60) 0.970(5) no
C(42) H(61) 0.970(4) no
C(42) H(62) 0.970(5) no
C(43) C(44) 1.521(4) yes
C(43) H(63) 0.970(6) no
C(43) H(64) 0.970(4) no
C(44) C(45) 1.496(5) yes
C(44) H(65) 0.970(6) no
C(44) H(66) 0.970(5) no
C(45) C(46) 1.441(5) yes
C(45) H(67) 0.970(6) no
C(45) H(68) 0.970(8) no
C(46) H(69) 0.970(8) no
C(46) H(70) 0.970(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Na(1) Na(1) 3.183(1) yes 66502
Na(1) O(2) 2.321(2) yes 55501
Na(1) N(1) 2.389(3) yes 55501
Na(1) C(1) 3.275(2) yes 55501
Na(1) C(1) 3.256(3) yes 66502
Na(1) C(7) 3.474(3) yes 55501
Na(1) C(8) 3.251(3) yes 55501
Na(1) C(10) 3.491(4) yes 55501
Na(1) C(12) 3.368(3) yes 66502
Na(1) C(20) 3.272(4) yes 55501
Na(1) C(23) 3.417(4) yes 55501
Na(1) H(3) 3.017(3) no 55501
Na(1) H(3) 3.315(4) no 66502
Na(1) H(7) 2.463(3) no 66502
Na(1) H(9) 3.532(3) no 66502
Na(1) H(12) 3.281(3) no 55501
Na(1) H(28) 3.445(4) no 55501
Na(1) H(29) 3.350(4) no 55501
Na(1) H(34) 3.541(4) no 55501
Na(2) O(4) 2.319(2) yes 55501
Na(2) N(3) 2.387(2) yes 55501
Na(2) C(24) 3.278(3) yes 55501
Na(2) C(30) 3.473(2) yes 55501
Na(2) C(31) 3.252(2) yes 55501
Na(2) C(32) 3.495(3) yes 55501
Na(2) C(43) 3.270(3) yes 55501
Na(2) C(46) 3.419(4) yes 55501
Na(2) H(38) 3.005(2) no 55501
Na(2) H(45) 3.273(4) no 55501
Na(2) H(63) 3.442(3) no 55501
Na(2) H(64) 3.350(2) no 55501
Na(2) H(69) 3.543(5) no 55501
O(1) O(1) 3.150(2) yes 66502
O(1) N(1) 3.375(3) yes 55501
O(1) C(2) 2.412(2) yes 55501
O(1) C(6) 2.371(4) yes 55501
O(1) C(7) 2.816(4) yes 55501
O(1) C(8) 3.433(4) yes 55501
O(1) C(11) 2.930(3) yes 55501
O(1) C(12) 2.941(5) yes 55501
O(1) C(13) 3.153(4) yes 55501
O(1) H(3) 2.475(4) no 55501
O(1) H(7) 2.253(5) no 55501
O(1) H(9) 3.388(4) no 55501
O(1) H(12) 2.528(4) no 55501
O(2) Na(1) 2.321(2) yes 55501
O(2) C(21) 2.361(4) yes 55501
O(2) C(22) 2.317(4) yes 55501
O(2) H(3) 3.593(4) no 66502
O(2) H(12) 3.535(3) no 55501
O(2) H(28) 1.975(5) no 55501
O(2) H(29) 1.976(5) no 55501
O(2) H(30) 3.076(5) no 55501
O(2) H(31) 2.928(4) no 55501
O(2) H(32) 3.085(4) no 55501
O(2) H(33) 2.808(4) no 55501
O(2) H(34) 1.971(7) no 55501
O(2) H(35) 1.976(5) no 55501
O(2) H(70) 3.578(5) no 55501
O(3) N(3) 3.376(4) yes 55501
O(3) C(25) 2.403(4) yes 55501
O(3) C(29) 2.375(2) yes 55501
O(3) C(30) 2.820(3) yes 55501
O(3) C(31) 3.439(4) yes 55501
O(3) C(34) 2.925(4) yes 55501
O(3) C(35) 2.943(4) yes 55501
O(3) C(36) 3.145(4) yes 55501
O(3) H(38) 2.467(3) no 55501
O(3) H(43) 3.402(5) no 55501
O(3) H(44) 2.250(4) no 55501
O(3) H(45) 2.522(3) no 55501
O(4) Na(2) 2.319(2) yes 55501
O(4) C(44) 2.365(3) yes 55501
O(4) C(45) 2.321(4) yes 55501
O(4) H(35) 3.583(5) no 55501
O(4) H(45) 3.527(5) no 55501
O(4) H(63) 1.975(5) no 55501
O(4) H(64) 1.976(3) no 55501
O(4) H(65) 3.077(3) no 55501
O(4) H(66) 2.937(3) no 55501
O(4) H(67) 3.092(4) no 55501
O(4) H(68) 2.806(5) no 55501
O(4) H(69) 1.979(5) no 55501
O(4) H(70) 1.982(5) no 55501
N(1) Na(1) 2.389(3) yes 55501
N(1) O(1) 3.375(3) yes 55501
N(1) N(2) 2.209(4) yes 55501
N(1) C(6) 3.334(3) yes 55501
N(1) C(7) 2.508(3) yes 55501
N(1) C(9) 2.229(5) yes 55501
N(1) H(3) 2.646(3) no 55501
N(1) H(4) 3.225(3) no 55501
N(1) H(5) 3.168(5) no 55501
N(1) H(6) 2.081(3) no 55501
N(1) H(7) 3.123(4) no 66502
N(1) H(57) 3.238(4) no 56501
N(1) H(67) 3.297(4) no 55501
N(1) H(70) 3.454(5) no 55501
N(2) N(1) 2.209(4) yes 55501
N(2) C(6) 3.383(4) yes 55501
N(2) C(7) 2.521(4) yes 55501
N(2) C(10) 2.178(3) yes 55501
N(2) H(2) 3.518(3) no 55501
N(2) H(3) 3.232(4) no 55501
N(2) H(4) 2.618(3) no 55501
N(2) H(5) 2.104(4) no 55501
N(2) H(6) 3.117(3) no 55501
N(2) H(25) 2.005(5) no 55501
N(2) H(26) 2.002(3) no 55501
N(2) H(27) 1.999(4) no 55501
N(2) H(57) 2.878(3) no 56501
N(2) H(67) 3.396(5) no 55501
N(2) H(68) 3.544(5) no 55501
N(3) Na(2) 2.387(2) yes 55501
N(3) O(3) 3.376(4) yes 55501
N(3) N(4) 2.210(2) yes 55501
N(3) C(29) 3.328(4) yes 55501
N(3) C(30) 2.505(4) yes 55501
N(3) C(33) 2.237(4) yes 55501
N(3) H(32) 3.297(6) no 55501
N(3) H(35) 3.454(6) no 55501
N(3) H(38) 2.636(4) no 55501
N(3) H(39) 3.224(3) no 55501
N(3) H(40) 2.083(4) no 55501
N(3) H(41) 3.176(4) no 55501
N(4) N(3) 2.210(2) yes 55501
N(4) C(29) 3.382(4) yes 55501
N(4) C(30) 2.521(4) yes 55501
N(4) C(32) 2.172(3) yes 55501
N(4) H(32) 3.403(6) no 55501
N(4) H(33) 3.535(6) no 55501
N(4) H(37) 3.522(4) no 55501
N(4) H(38) 3.232(3) no 55501
N(4) H(39) 2.626(4) no 55501
N(4) H(40) 3.111(4) no 55501
N(4) H(41) 2.108(4) no 55501
N(4) H(60) 1.996(4) no 55501
N(4) H(61) 1.998(3) no 55501
N(4) H(62) 2.005(3) no 55501
C(1) Na(1) 3.275(2) yes 55501
C(1) Na(1) 3.256(3) yes 66502
C(1) C(3) 2.437(3) yes 55501
C(1) C(4) 2.868(3) yes 55501
C(1) C(5) 2.448(4) yes 55501
C(1) C(7) 2.531(5) yes 55501
C(1) C(8) 3.314(4) yes 55501
C(1) C(11) 2.578(5) yes 55501
C(1) C(12) 3.076(6) yes 55501
C(1) C(13) 3.132(5) yes 55501
C(1) H(1) 3.306(3) no 55501
C(1) H(2) 3.315(4) no 55501
C(1) H(3) 2.609(4) no 55501
C(1) H(4) 3.279(5) no 55501
C(1) H(7) 2.754(5) no 55501
C(1) H(9) 3.338(5) no 55501
C(1) H(10) 3.419(4) no 55501
C(1) H(12) 2.818(4) no 55501
C(1) H(29) 3.520(4) no 66502
C(1) H(67) 3.013(6) no 55501
C(2) O(1) 2.412(2) yes 55501
C(2) C(4) 2.455(4) yes 55501
C(2) C(5) 2.789(5) yes 55501
C(2) C(6) 2.435(4) yes 55501
C(2) C(11) 1.542(5) yes 55501
C(2) C(12) 2.539(5) yes 55501
C(2) C(13) 2.508(4) yes 55501
C(2) C(14) 2.553(5) yes 55501
C(2) H(1) 2.039(3) no 55501
C(2) H(7) 2.704(5) no 55501
C(2) H(8) 3.373(5) no 55501
C(2) H(9) 2.743(5) no 55501
C(2) H(10) 2.692(4) no 55501
C(2) H(11) 3.352(4) no 55501
C(2) H(12) 2.674(3) no 55501
C(2) H(13) 2.760(5) no 55501
C(2) H(14) 3.384(5) no 55501
C(2) H(15) 2.722(4) no 55501
C(2) H(65) 3.147(4) no 55501
C(2) H(67) 3.233(6) no 55501
C(3) C(1) 2.437(3) yes 55501
C(3) C(5) 2.362(5) yes 55501
C(3) C(6) 2.755(4) yes 55501
C(3) C(11) 2.553(4) yes 55501
C(3) C(13) 3.518(4) yes 55501
C(3) C(14) 2.851(6) yes 55501
C(3) C(15) 2.569(4) yes 55501
C(3) C(16) 2.891(3) yes 55501
C(3) H(2) 3.242(5) no 55501
C(3) H(10) 3.385(4) no 55501
C(3) H(13) 2.833(6) no 55501
C(3) H(15) 2.671(5) no 55501
C(3) H(17) 2.792(3) no 55501
C(3) H(18) 2.785(3) no 55501
C(3) H(20) 3.536(4) no 55501
C(3) H(22) 3.523(5) no 55501
C(3) H(65) 2.822(4) no 55501
C(3) H(67) 3.332(5) no 55501
C(4) C(1) 2.868(3) yes 55501
C(4) C(2) 2.455(4) yes 55501
C(4) C(6) 2.436(3) yes 55501
C(4) C(16) 2.541(3) yes 55501
C(4) C(17) 2.518(3) yes 55501
C(4) C(18) 2.499(5) yes 55501
C(4) H(1) 2.029(5) no 55501
C(4) H(2) 2.045(4) no 55501
C(4) H(16) 3.375(3) no 55501
C(4) H(17) 2.725(3) no 55501
C(4) H(18) 2.725(4) no 55501
C(4) H(19) 2.682(4) no 55501
C(4) H(20) 2.714(3) no 55501
C(4) H(21) 3.357(4) no 55501
C(4) H(22) 2.680(4) no 55501
C(4) H(23) 2.671(5) no 55501
C(4) H(24) 3.343(5) no 55501
C(4) H(65) 3.282(4) no 55501
C(4) H(67) 3.292(4) no 55501
C(5) C(1) 2.448(4) yes 55501
C(5) C(2) 2.789(5) yes 55501
C(5) C(3) 2.362(5) yes 55501
C(5) C(7) 2.524(3) yes 55501
C(5) C(8) 3.345(3) yes 55501
C(5) C(15) 2.533(3) yes 55501
C(5) C(17) 3.097(3) yes 55501
C(5) C(18) 3.017(4) yes 55501
C(5) H(1) 3.237(4) no 55501
C(5) H(3) 3.253(3) no 55501
C(5) H(4) 2.603(3) no 55501
C(5) H(19) 2.791(3) no 55501
C(5) H(20) 3.384(3) no 55501
C(5) H(22) 3.250(4) no 55501
C(5) H(23) 2.709(4) no 55501
C(5) H(26) 3.079(5) no 55501
C(5) H(43) 3.523(5) no 56501
C(5) H(50) 3.525(4) no 56501
C(5) H(67) 3.053(4) no 55501
C(6) O(1) 2.371(4) yes 55501
C(6) N(1) 3.334(3) yes 55501
C(6) N(2) 3.383(4) yes 55501
C(6) C(2) 2.435(4) yes 55501
C(6) C(3) 2.755(4) yes 55501
C(6) C(4) 2.436(3) yes 55501
C(6) C(8) 2.512(3) yes 55501
C(6) H(2) 2.040(4) no 55501
C(6) H(3) 2.048(3) no 55501
C(6) H(4) 2.046(4) no 55501
C(6) H(26) 3.293(5) no 55501
C(6) H(29) 3.104(4) no 66502
C(6) H(67) 2.895(5) no 55501
C(7) Na(1) 3.474(3) yes 55501
C(7) O(1) 2.816(4) yes 55501
C(7) N(1) 2.508(3) yes 55501
C(7) N(2) 2.521(4) yes 55501
C(7) C(1) 2.531(5) yes 55501
C(7) C(5) 2.524(3) yes 55501
C(7) C(19) 3.095(5) yes 55501
C(7) H(2) 2.665(3) no 55501
C(7) H(26) 2.673(5) no 55501
C(7) H(29) 2.885(4) no 66502
C(7) H(50) 3.561(4) no 56501
C(7) H(53) 3.218(4) no 56501
C(7) H(57) 3.492(4) no 56501
C(7) H(67) 3.574(5) no 55501
C(8) Na(1) 3.251(3) yes 55501
C(8) O(1) 3.433(4) yes 55501
C(8) C(1) 3.314(4) yes 55501
C(8) C(5) 3.345(3) yes 55501
C(8) C(6) 2.512(3) yes 55501
C(8) C(9) 2.199(4) yes 55501
C(8) C(10) 2.151(3) yes 55501
C(8) C(19) 2.532(5) yes 55501
C(8) H(2) 3.401(3) no 55501
C(8) H(3) 2.029(4) no 55501
C(8) H(4) 2.025(3) no 55501
C(8) H(5) 3.138(4) no 55501
C(8) H(6) 3.084(3) no 55501
C(8) H(25) 3.132(5) no 55501
C(8) H(26) 2.623(4) no 55501
C(8) H(27) 3.134(5) no 55501
C(8) H(57) 2.893(4) no 56501
C(8) H(67) 3.133(5) no 55501
C(9) N(1) 2.229(5) yes 55501
C(9) C(8) 2.199(4) yes 55501
C(9) C(19) 2.517(4) yes 55501
C(9) H(6) 2.059(4) no 55501
C(9) H(14) 3.572(6) no 65501
C(9) H(25) 2.774(4) no 55501
C(9) H(26) 3.286(3) no 55501
C(9) H(27) 2.775(4) no 55501
C(9) H(57) 3.218(4) no 56501
C(9) H(68) 3.589(5) no 55501
C(9) H(69) 3.337(6) no 55501
C(10) Na(1) 3.491(4) yes 55501
C(10) N(2) 2.178(3) yes 55501
C(10) C(8) 2.151(3) yes 55501
C(10) C(19) 3.589(4) yes 55501
C(10) H(5) 2.079(5) no 55501
C(10) H(34) 3.443(6) no 55501
C(10) H(57) 3.403(4) no 56501
C(10) H(69) 3.096(5) no 55501
C(10) H(70) 3.452(6) no 55501
C(11) O(1) 2.930(3) yes 55501
C(11) C(1) 2.578(5) yes 55501
C(11) C(2) 1.542(5) yes 55501
C(11) C(3) 2.553(4) yes 55501
C(11) H(1) 2.681(4) no 55501
C(11) H(7) 2.069(4) no 55501
C(11) H(8) 2.073(5) no 55501
C(11) H(9) 2.069(4) no 55501
C(11) H(10) 2.064(4) no 55501
C(11) H(11) 2.075(4) no 55501
C(11) H(12) 2.069(3) no 55501
C(11) H(13) 2.073(3) no 55501
C(11) H(14) 2.073(5) no 55501
C(11) H(15) 2.064(4) no 55501
C(12) Na(1) 3.368(3) yes 66502
C(12) O(1) 2.941(5) yes 55501
C(12) C(1) 3.076(6) yes 55501
C(12) C(2) 2.539(5) yes 55501
C(12) C(13) 2.497(4) yes 55501
C(12) C(14) 2.470(4) yes 55501
C(12) H(10) 3.335(4) no 55501
C(12) H(11) 2.660(4) no 55501
C(12) H(12) 2.703(4) no 55501
C(12) H(13) 2.652(4) no 55501
C(12) H(14) 2.644(4) no 55501
C(12) H(15) 3.314(4) no 55501
C(12) H(58) 3.418(6) no 65502
C(13) O(1) 3.153(4) yes 55501
C(13) C(1) 3.132(5) yes 55501
C(13) C(2) 2.508(4) yes 55501
C(13) C(3) 3.518(4) yes 55501
C(13) C(12) 2.497(4) yes 55501
C(13) C(14) 2.476(4) yes 55501
C(13) H(7) 2.701(4) no 55501
C(13) H(8) 2.656(5) no 55501
C(13) H(9) 3.337(4) no 55501
C(13) H(13) 3.324(3) no 55501
C(13) H(14) 2.636(4) no 55501
C(13) H(15) 2.662(3) no 55501
C(13) H(47) 3.472(4) no 55501
C(13) H(52) 3.309(6) no 65502
C(13) H(63) 3.525(5) no 55501
C(13) H(65) 3.357(5) no 55501
C(14) C(2) 2.553(5) yes 55501
C(14) C(3) 2.851(6) yes 55501
C(14) C(12) 2.470(4) yes 55501
C(14) C(13) 2.476(4) yes 55501
C(14) H(1) 2.422(5) no 55501
C(14) H(7) 3.317(4) no 55501
C(14) H(8) 2.644(4) no 55501
C(14) H(9) 2.646(4) no 55501
C(14) H(10) 2.651(4) no 55501
C(14) H(11) 2.652(3) no 55501
C(14) H(12) 3.322(4) no 55501
C(15) C(3) 2.569(4) yes 55501
C(15) C(5) 2.533(3) yes 55501
C(15) H(1) 2.715(5) no 55501
C(15) H(2) 2.670(3) no 55501
C(15) H(16) 2.070(3) no 55501
C(15) H(17) 2.048(5) no 55501
C(15) H(18) 2.061(5) no 55501
C(15) H(19) 2.064(4) no 55501
C(15) H(20) 2.067(3) no 55501
C(15) H(21) 2.076(4) no 55501
C(15) H(22) 2.072(4) no 55501
C(15) H(23) 2.063(5) no 55501
C(15) H(24) 2.076(5) no 55501
C(16) C(3) 2.891(3) yes 55501
C(16) C(4) 2.541(3) yes 55501
C(16) C(17) 2.461(5) yes 55501
C(16) C(18) 2.474(6) yes 55501
C(16) H(1) 2.489(4) no 55501
C(16) H(19) 3.305(5) no 55501
C(16) H(20) 2.646(4) no 55501
C(16) H(21) 2.636(5) no 55501
C(16) H(22) 2.678(5) no 55501
C(16) H(23) 3.312(6) no 55501
C(16) H(24) 2.639(6) no 55501
C(17) C(4) 2.518(3) yes 55501
C(17) C(5) 3.097(3) yes 55501
C(17) C(16) 2.461(5) yes 55501
C(17) C(18) 2.493(4) yes 55501
C(17) H(2) 2.928(3) no 55501
C(17) H(16) 2.637(4) no 55501
C(17) H(17) 2.631(5) no 55501
C(17) H(18) 3.310(5) no 55501
C(17) H(22) 3.336(4) no 55501
C(17) H(23) 2.671(4) no 55501
C(17) H(24) 2.673(4) no 55501
C(17) H(42) 3.529(5) no 56501
C(17) H(43) 3.339(5) no 56501
C(18) C(4) 2.499(5) yes 55501
C(18) C(5) 3.017(4) yes 55501
C(18) C(16) 2.474(6) yes 55501
C(18) C(17) 2.493(4) yes 55501
C(18) H(2) 2.847(3) no 55501
C(18) H(16) 2.650(5) no 55501
C(18) H(17) 3.313(6) no 55501
C(18) H(18) 2.667(6) no 55501
C(18) H(19) 2.683(4) no 55501
C(18) H(20) 3.334(4) no 55501
C(18) H(21) 2.666(4) no 55501
C(18) H(66) 3.478(5) no 55501
C(19) C(7) 3.095(5) yes 55501
C(19) C(8) 2.532(5) yes 55501
C(19) C(9) 2.517(4) yes 55501
C(19) C(10) 3.589(4) yes 55501
C(19) H(2) 3.098(4) no 55501
C(19) H(4) 2.742(5) no 55501
C(19) H(5) 2.820(3) no 55501
C(19) H(57) 3.426(3) no 56501
C(20) Na(1) 3.272(4) yes 55501
C(20) C(22) 2.376(6) yes 55501
C(20) C(23) 2.273(8) yes 55501
C(20) H(3) 3.054(4) no 66502
C(20) H(4) 3.579(5) no 66502
C(20) H(30) 2.073(5) no 55501
C(20) H(31) 2.067(4) no 55501
C(20) H(32) 3.067(6) no 55501
C(20) H(33) 2.980(6) no 55501
C(20) H(34) 3.073(8) no 55501
C(20) H(35) 2.703(7) no 55501
C(20) H(46) 3.257(4) no 55501
C(20) H(53) 3.533(5) no 65502
C(21) O(2) 2.361(4) yes 55501
C(21) C(23) 2.340(8) yes 55501
C(21) H(28) 2.062(4) no 55501
C(21) H(29) 2.067(4) no 55501
C(21) H(32) 2.039(7) no 55501
C(21) H(33) 2.040(7) no 55501
C(21) H(34) 3.112(8) no 55501
C(21) H(35) 2.826(7) no 55501
C(21) H(46) 3.185(4) no 55501
C(21) H(49) 3.512(6) no 65502
C(21) H(56) 3.124(4) no 55501
C(22) O(2) 2.317(4) yes 55501
C(22) C(20) 2.376(6) yes 55501
C(22) H(28) 2.942(6) no 55501
C(22) H(29) 3.097(6) no 55501
C(22) H(30) 2.046(8) no 55501
C(22) H(31) 2.045(7) no 55501
C(22) H(34) 1.987(8) no 55501
C(22) H(35) 1.989(5) no 55501
C(22) H(56) 3.402(5) no 55501
C(23) Na(1) 3.417(4) yes 55501
C(23) C(20) 2.273(8) yes 55501
C(23) C(21) 2.340(8) yes 55501
C(23) H(6) 3.507(7) no 55501
C(23) H(28) 2.737(8) no 55501
C(23) H(29) 3.059(7) no 55501
C(23) H(30) 2.948(8) no 55501
C(23) H(31) 3.026(7) no 55501
C(23) H(32) 1.996(6) no 55501
C(23) H(33) 1.994(5) no 55501
C(23) H(70) 3.120(5) no 55501
C(24) Na(2) 3.278(3) yes 55501
C(24) C(26) 2.428(4) yes 55501
C(24) C(27) 2.870(3) yes 55501
C(24) C(28) 2.450(3) yes 55501
C(24) C(30) 2.535(4) yes 55501
C(24) C(31) 3.320(5) yes 55501
C(24) C(34) 2.571(4) yes 55501
C(24) C(35) 3.074(4) yes 55501
C(24) C(36) 3.126(4) yes 55501
C(24) H(32) 3.014(5) no 55501
C(24) H(36) 3.298(4) no 55501
C(24) H(37) 3.318(3) no 55501
C(24) H(38) 2.604(4) no 55501
C(24) H(39) 3.283(4) no 55501
C(24) H(43) 3.348(5) no 55501
C(24) H(44) 2.745(3) no 55501
C(24) H(45) 2.815(3) no 55501
C(24) H(46) 3.416(4) no 55501
C(25) O(3) 2.403(4) yes 55501
C(25) C(27) 2.468(3) yes 55501
C(25) C(28) 2.800(3) yes 55501
C(25) C(29) 2.436(4) yes 55501
C(25) C(35) 2.530(3) yes 55501
C(25) C(36) 2.500(3) yes 55501
C(25) C(37) 2.553(5) yes 55501
C(25) H(30) 3.156(4) no 55501
C(25) H(32) 3.229(6) no 55501
C(25) H(36) 2.044(4) no 55501
C(25) H(42) 3.363(3) no 55501
C(25) H(43) 2.748(4) no 55501
C(25) H(44) 2.686(3) no 55501
C(25) H(45) 2.667(3) no 55501
C(25) H(46) 2.689(3) no 55501
C(25) H(47) 3.342(3) no 55501
C(25) H(48) 3.381(4) no 55501
C(25) H(49) 2.718(5) no 55501
C(25) H(50) 2.770(5) no 55501
C(26) C(24) 2.428(4) yes 55501
C(26) C(28) 2.365(4) yes 55501
C(26) C(29) 2.748(5) yes 55501
C(26) C(34) 2.553(3) yes 55501
C(26) C(36) 3.518(3) yes 55501
C(26) C(37) 2.856(4) yes 55501
C(26) C(38) 2.574(3) yes 55501
C(26) C(39) 2.889(4) yes 55501
C(26) H(30) 2.823(4) no 55501
C(26) H(32) 3.325(7) no 55501
C(26) H(37) 3.245(4) no 55501
C(26) H(46) 3.388(3) no 55501
C(26) H(49) 2.666(4) no 55501
C(26) H(50) 2.852(4) no 55501
C(26) H(51) 2.782(4) no 55501
C(26) H(53) 2.792(5) no 55501
C(26) H(56) 3.533(4) no 55501
C(26) H(57) 3.544(3) no 55501
C(27) C(24) 2.870(3) yes 55501
C(27) C(25) 2.468(3) yes 55501
C(27) C(29) 2.435(4) yes 55501
C(27) C(39) 2.534(5) yes 55501
C(27) C(40) 2.500(3) yes 55501
C(27) C(41) 2.517(3) yes 55501
C(27) H(30) 3.280(4) no 55501
C(27) H(32) 3.292(6) no 55501
C(27) H(36) 2.026(4) no 55501
C(27) H(37) 2.052(4) no 55501
C(27) H(51) 2.716(4) no 55501
C(27) H(52) 3.368(4) no 55501
C(27) H(53) 2.723(5) no 55501
C(27) H(54) 2.671(4) no 55501
C(27) H(55) 3.344(3) no 55501
C(27) H(56) 2.681(4) no 55501
C(27) H(57) 2.718(4) no 55501
C(27) H(58) 3.354(3) no 55501
C(27) H(59) 2.682(3) no 55501
C(28) C(24) 2.450(3) yes 55501
C(28) C(25) 2.800(3) yes 55501
C(28) C(26) 2.365(4) yes 55501
C(28) C(30) 2.517(4) yes 55501
C(28) C(31) 3.338(5) yes 55501
C(28) C(38) 2.537(4) yes 55501
C(28) C(40) 3.023(4) yes 55501
C(28) C(41) 3.096(4) yes 55501
C(28) H(32) 3.059(4) no 55501
C(28) H(36) 3.238(4) no 55501
C(28) H(38) 3.243(4) no 55501
C(28) H(39) 2.600(4) no 55501
C(28) H(54) 2.712(3) no 55501
C(28) H(56) 3.255(4) no 55501
C(28) H(57) 3.389(5) no 55501
C(28) H(59) 2.787(4) no 55501
C(28) H(60) 3.080(5) no 55501
C(29) O(3) 2.375(2) yes 55501
C(29) N(3) 3.328(4) yes 55501
C(29) N(4) 3.382(4) yes 55501
C(29) C(25) 2.436(4) yes 55501
C(29) C(26) 2.748(5) yes 55501
C(29) C(27) 2.435(4) yes 55501
C(29) C(31) 2.509(5) yes 55501
C(29) H(32) 2.891(5) no 55501
C(29) H(37) 2.038(3) no 55501
C(29) H(38) 2.044(4) no 55501
C(29) H(39) 2.049(4) no 55501
C(29) H(60) 3.296(4) no 55501
C(30) Na(2) 3.473(2) yes 55501
C(30) O(3) 2.820(3) yes 55501
C(30) N(3) 2.505(4) yes 55501
C(30) N(4) 2.521(4) yes 55501
C(30) C(24) 2.535(4) yes 55501
C(30) C(28) 2.517(4) yes 55501
C(30) C(42) 3.097(4) yes 55501
C(30) H(32) 3.574(5) no 55501
C(30) H(37) 2.658(4) no 55501
C(30) H(60) 2.672(3) no 55501
C(31) Na(2) 3.252(2) yes 55501
C(31) O(3) 3.439(4) yes 55501
C(31) C(24) 3.320(5) yes 55501
C(31) C(28) 3.338(5) yes 55501
C(31) C(29) 2.509(5) yes 55501
C(31) C(32) 2.149(5) yes 55501
C(31) C(33) 2.204(5) yes 55501
C(31) C(42) 2.530(3) yes 55501
C(31) H(32) 3.134(6) no 55501
C(31) H(37) 3.398(4) no 55501
C(31) H(38) 2.026(4) no 55501
C(31) H(39) 2.027(4) no 55501
C(31) H(40) 3.082(4) no 55501
C(31) H(41) 3.143(5) no 55501
C(31) H(60) 2.617(3) no 55501
C(31) H(61) 3.136(3) no 55501
C(31) H(62) 3.128(3) no 55501
C(32) Na(2) 3.495(3) yes 55501
C(32) N(4) 2.172(3) yes 55501
C(32) C(31) 2.149(5) yes 55501
C(32) C(42) 3.580(4) yes 55501
C(32) H(34) 3.105(6) no 55501
C(32) H(35) 3.451(7) no 55501
C(32) H(41) 2.078(4) no 55501
C(32) H(69) 3.442(4) no 55501
C(33) N(3) 2.237(4) yes 55501
C(33) C(31) 2.204(5) yes 55501
C(33) C(42) 2.512(4) yes 55501
C(33) H(33) 3.587(7) no 55501
C(33) H(34) 3.344(6) no 55501
C(33) H(40) 2.055(3) no 55501
C(33) H(48) 3.567(5) no 65501
C(33) H(60) 3.280(4) no 55501
C(33) H(61) 2.770(4) no 55501
C(33) H(62) 2.770(3) no 55501
C(34) O(3) 2.925(4) yes 55501
C(34) C(24) 2.571(4) yes 55501
C(34) C(26) 2.553(3) yes 55501
C(34) H(36) 2.681(3) no 55501
C(34) H(42) 2.066(3) no 55501
C(34) H(43) 2.068(4) no 55501
C(34) H(44) 2.060(4) no 55501
C(34) H(45) 2.074(5) no 55501
C(34) H(46) 2.069(4) no 55501
C(34) H(47) 2.075(3) no 55501
C(34) H(48) 2.072(5) no 55501
C(34) H(49) 2.063(5) no 55501
C(34) H(50) 2.075(5) no 55501
C(35) O(3) 2.943(4) yes 55501
C(35) C(24) 3.074(4) yes 55501
C(35) C(25) 2.530(3) yes 55501
C(35) C(36) 2.495(4) yes 55501
C(35) C(37) 2.456(5) yes 55501
C(35) H(45) 2.705(5) no 55501
C(35) H(46) 3.333(4) no 55501
C(35) H(47) 2.653(4) no 55501
C(35) H(48) 2.634(5) no 55501
C(35) H(49) 3.301(4) no 55501
C(35) H(50) 2.632(5) no 55501
C(36) O(3) 3.145(4) yes 55501
C(36) C(24) 3.126(4) yes 55501
C(36) C(25) 2.500(3) yes 55501
C(36) C(26) 3.518(3) yes 55501
C(36) C(35) 2.495(4) yes 55501
C(36) C(37) 2.484(6) yes 55501
C(36) H(11) 3.469(4) no 55501
C(36) H(28) 3.527(4) no 55501
C(36) H(30) 3.369(4) no 55501
C(36) H(42) 2.645(4) no 55501
C(36) H(43) 3.338(4) no 55501
C(36) H(44) 2.699(4) no 55501
C(36) H(48) 2.637(6) no 55501
C(36) H(49) 2.677(5) no 55501
C(36) H(50) 3.332(5) no 55501
C(36) H(63) 3.595(5) no 55501
C(37) C(25) 2.553(5) yes 55501
C(37) C(26) 2.856(4) yes 55501
C(37) C(35) 2.456(5) yes 55501
C(37) C(36) 2.484(6) yes 55501
C(37) H(31) 3.340(6) no 65502
C(37) H(36) 2.429(3) no 55501
C(37) H(42) 2.633(4) no 55501
C(37) H(43) 2.628(4) no 55501
C(37) H(44) 3.304(5) no 55501
C(37) H(45) 3.329(6) no 55501
C(37) H(46) 2.664(5) no 55501
C(37) H(47) 2.656(5) no 55501
C(37) H(51) 3.242(4) no 65502
C(38) C(26) 2.574(3) yes 55501
C(38) C(28) 2.537(4) yes 55501
C(38) H(36) 2.717(3) no 55501
C(38) H(37) 2.675(5) no 55501
C(38) H(51) 2.062(4) no 55501
C(38) H(52) 2.067(5) no 55501
C(38) H(53) 2.051(5) no 55501
C(38) H(54) 2.062(5) no 55501
C(38) H(55) 2.079(4) no 55501
C(38) H(56) 2.075(5) no 55501
C(38) H(57) 2.060(4) no 55501
C(38) H(58) 2.069(3) no 55501
C(38) H(59) 2.063(4) no 55501
C(39) C(26) 2.889(4) yes 55501
C(39) C(27) 2.534(5) yes 55501
C(39) C(40) 2.476(6) yes 55501
C(39) C(41) 2.467(4) yes 55501
C(39) H(8) 3.509(4) no 65502
C(39) H(11) 3.204(5) no 65502
C(39) H(28) 3.422(6) no 65502
C(39) H(36) 2.485(3) no 55501
C(39) H(49) 3.540(4) no 65502
C(39) H(54) 3.313(6) no 55501
C(39) H(55) 2.644(5) no 55501
C(39) H(56) 2.680(6) no 55501
C(39) H(57) 2.646(4) no 55501
C(39) H(58) 2.646(4) no 55501
C(39) H(59) 3.311(5) no 55501
C(40) C(27) 2.500(3) yes 55501
C(40) C(28) 3.023(4) yes 55501
C(40) C(39) 2.476(6) yes 55501
C(40) C(41) 2.484(5) yes 55501
C(40) H(31) 3.492(4) no 55501
C(40) H(37) 2.857(4) no 55501
C(40) H(51) 2.669(5) no 55501
C(40) H(52) 2.647(6) no 55501
C(40) H(53) 3.316(6) no 55501
C(40) H(57) 3.326(5) no 55501
C(40) H(58) 2.648(5) no 55501
C(40) H(59) 2.680(4) no 55501
C(41) C(27) 2.517(3) yes 55501
C(41) C(28) 3.096(4) yes 55501
C(41) C(39) 2.467(4) yes 55501
C(41) C(40) 2.484(5) yes 55501
C(41) H(8) 3.143(5) no 65502
C(41) H(37) 2.923(5) no 55501
C(41) H(51) 3.314(4) no 55501
C(41) H(52) 2.642(5) no 55501
C(41) H(53) 2.643(5) no 55501
C(41) H(54) 2.656(5) no 55501
C(41) H(55) 2.664(4) no 55501
C(41) H(56) 3.329(5) no 55501
C(42) C(30) 3.097(4) yes 55501
C(42) C(31) 2.530(3) yes 55501
C(42) C(32) 3.580(4) yes 55501
C(42) C(33) 2.512(4) yes 55501
C(42) H(37) 3.112(5) no 55501
C(42) H(39) 2.753(4) no 55501
C(42) H(41) 2.819(5) no 55501
C(43) Na(2) 3.270(3) yes 55501
C(43) C(45) 2.381(6) yes 55501
C(43) C(46) 2.280(5) yes 55501
C(43) H(10) 3.253(5) no 55501
C(43) H(65) 2.076(4) no 55501
C(43) H(66) 2.073(5) no 55501
C(43) H(67) 3.077(5) no 55501
C(43) H(68) 2.981(6) no 55501
C(43) H(69) 3.081(6) no 55501
C(43) H(70) 2.707(5) no 55501
C(44) O(4) 2.365(3) yes 55501
C(44) C(46) 2.349(4) yes 55501
C(44) H(10) 3.178(6) no 55501
C(44) H(22) 3.112(5) no 55501
C(44) H(63) 2.067(5) no 55501
C(44) H(64) 2.068(4) no 55501
C(44) H(67) 2.045(5) no 55501
C(44) H(68) 2.044(7) no 55501
C(44) H(69) 3.124(5) no 55501
C(44) H(70) 2.832(4) no 55501
C(45) O(4) 2.321(4) yes 55501
C(45) C(43) 2.381(6) yes 55501
C(45) H(22) 3.394(4) no 55501
C(45) H(63) 2.950(6) no 55501
C(45) H(64) 3.099(5) no 55501
C(45) H(65) 2.050(6) no 55501
C(45) H(66) 2.051(5) no 55501
C(45) H(69) 1.991(5) no 55501
C(45) H(70) 1.994(6) no 55501
C(46) Na(2) 3.419(4) yes 55501
C(46) C(43) 2.280(5) yes 55501
C(46) C(44) 2.349(4) yes 55501
C(46) H(35) 3.117(6) no 55501
C(46) H(40) 3.513(5) no 55501
C(46) H(63) 2.744(6) no 55501
C(46) H(64) 3.066(5) no 55501
C(46) H(65) 2.951(5) no 55501
C(46) H(66) 3.040(4) no 55501
C(46) H(67) 1.998(5) no 55501
C(46) H(68) 1.998(6) no 55501
H(1) C(1) 3.306(3) no 55501
H(1) C(2) 2.039(3) no 55501
H(1) C(4) 2.029(5) no 55501
H(1) C(5) 3.237(4) no 55501
H(1) C(11) 2.681(4) no 55501
H(1) C(14) 2.422(5) no 55501
H(1) C(15) 2.715(5) no 55501
H(1) C(16) 2.489(4) no 55501
H(2) N(2) 3.518(3) no 55501
H(2) C(1) 3.315(4) no 55501
H(2) C(3) 3.242(5) no 55501
H(2) C(4) 2.045(4) no 55501
H(2) C(6) 2.040(4) no 55501
H(2) C(7) 2.665(3) no 55501
H(2) C(8) 3.401(3) no 55501
H(2) C(15) 2.670(3) no 55501
H(2) C(17) 2.928(3) no 55501
H(2) C(18) 2.847(3) no 55501
H(2) C(19) 3.098(4) no 55501
H(2) C(35) 3.530(5) no 56501
H(3) Na(1) 3.017(3) no 55501
H(3) Na(1) 3.315(4) no 66502
H(3) O(1) 2.475(4) no 55501
H(3) O(2) 3.593(4) no 66502
H(3) N(1) 2.646(3) no 55501
H(3) N(2) 3.232(4) no 55501
H(3) C(1) 2.609(4) no 55501
H(3) C(5) 3.253(3) no 55501
H(3) C(6) 2.048(3) no 55501
H(3) C(8) 2.029(4) no 55501
H(3) C(20) 3.054(4) no 66502
H(4) N(1) 3.225(3) no 55501
H(4) N(2) 2.618(3) no 55501
H(4) C(1) 3.279(5) no 55501
H(4) C(5) 2.603(3) no 55501
H(4) C(6) 2.046(4) no 55501
H(4) C(8) 2.025(3) no 55501
H(4) C(19) 2.742(5) no 55501
H(4) C(20) 3.579(5) no 66502
H(4) C(26) 3.226(5) no 56501
H(4) C(37) 3.599(4) no 56501
H(5) N(1) 3.168(5) no 55501
H(5) N(2) 2.104(4) no 55501
H(5) C(8) 3.138(4) no 55501
H(5) C(10) 2.079(5) no 55501
H(5) C(19) 2.820(3) no 55501
H(6) N(1) 2.081(3) no 55501
H(6) N(2) 3.117(3) no 55501
H(6) C(8) 3.084(3) no 55501
H(6) C(9) 2.059(4) no 55501
H(6) C(23) 3.507(7) no 55501
H(7) Na(1) 2.463(3) no 66502
H(7) O(1) 2.253(5) no 55501
H(7) N(1) 3.123(4) no 66502
H(7) C(1) 2.754(5) no 55501
H(7) C(2) 2.704(5) no 55501
H(7) C(11) 2.069(4) no 55501
H(7) C(13) 2.701(4) no 55501
H(7) C(14) 3.317(4) no 55501
H(8) C(2) 3.373(5) no 55501
H(8) C(11) 2.073(5) no 55501
H(8) C(13) 2.656(5) no 55501
H(8) C(14) 2.644(4) no 55501
H(8) C(39) 3.509(4) no 65502
H(8) C(41) 3.143(5) no 65502
H(9) Na(1) 3.532(3) no 66502
H(9) O(1) 3.388(4) no 55501
H(9) C(1) 3.338(5) no 55501
H(9) C(2) 2.743(5) no 55501
H(9) C(11) 2.069(4) no 55501
H(9) C(13) 3.337(4) no 55501
H(9) C(14) 2.646(4) no 55501
H(10) C(1) 3.419(4) no 55501
H(10) C(2) 2.692(4) no 55501
H(10) C(3) 3.385(4) no 55501
H(10) C(11) 2.064(4) no 55501
H(10) C(12) 3.335(4) no 55501
H(10) C(14) 2.651(4) no 55501
H(10) C(43) 3.253(5) no 55501
H(10) C(44) 3.178(6) no 55501
H(11) C(2) 3.352(4) no 55501
H(11) C(11) 2.075(4) no 55501
H(11) C(12) 2.660(4) no 55501
H(11) C(14) 2.652(3) no 55501
H(11) C(36) 3.469(4) no 55501
H(11) C(39) 3.204(5) no 65502
H(12) Na(1) 3.281(3) no 55501
H(12) O(1) 2.528(4) no 55501
H(12) O(2) 3.535(3) no 55501
H(12) C(1) 2.818(4) no 55501
H(12) C(2) 2.674(3) no 55501
H(12) C(11) 2.069(3) no 55501
H(12) C(12) 2.703(4) no 55501
H(12) C(14) 3.322(4) no 55501
H(13) C(2) 2.760(5) no 55501
H(13) C(3) 2.833(6) no 55501
H(13) C(11) 2.073(3) no 55501
H(13) C(12) 2.652(4) no 55501
H(13) C(13) 3.324(3) no 55501
H(14) C(2) 3.384(5) no 55501
H(14) C(11) 2.073(5) no 55501
H(14) C(12) 2.644(4) no 55501
H(14) C(13) 2.636(4) no 55501
H(15) C(2) 2.722(4) no 55501
H(15) C(3) 2.671(5) no 55501
H(15) C(11) 2.064(4) no 55501
H(15) C(12) 3.314(4) no 55501
H(15) C(13) 2.662(3) no 55501
H(16) C(4) 3.375(3) no 55501
H(16) C(15) 2.070(3) no 55501
H(16) C(17) 2.637(4) no 55501
H(16) C(18) 2.650(5) no 55501
H(17) C(3) 2.792(3) no 55501
H(17) C(4) 2.725(3) no 55501
H(17) C(15) 2.048(5) no 55501
H(17) C(17) 2.631(5) no 55501
H(17) C(18) 3.313(6) no 55501
H(18) C(3) 2.785(3) no 55501
H(18) C(4) 2.725(4) no 55501
H(18) C(15) 2.061(5) no 55501
H(18) C(17) 3.310(5) no 55501
H(18) C(18) 2.667(6) no 55501
H(19) C(4) 2.682(4) no 55501
H(19) C(5) 2.791(3) no 55501
H(19) C(15) 2.064(4) no 55501
H(19) C(16) 3.305(5) no 55501
H(19) C(18) 2.683(4) no 55501
H(19) C(35) 2.979(5) no 56501
H(20) C(3) 3.536(4) no 55501
H(20) C(4) 2.714(3) no 55501
H(20) C(5) 3.384(3) no 55501
H(20) C(15) 2.067(3) no 55501
H(20) C(16) 2.646(4) no 55501
H(20) C(18) 3.334(4) no 55501
H(21) C(4) 3.357(4) no 55501
H(21) C(15) 2.076(4) no 55501
H(21) C(16) 2.636(5) no 55501
H(21) C(18) 2.666(4) no 55501
H(22) C(3) 3.523(5) no 55501
H(22) C(4) 2.680(4) no 55501
H(22) C(5) 3.250(4) no 55501
H(22) C(15) 2.072(4) no 55501
H(22) C(16) 2.678(5) no 55501
H(22) C(17) 3.336(4) no 55501
H(22) C(44) 3.112(5) no 55501
H(22) C(45) 3.394(4) no 55501
H(23) C(4) 2.671(5) no 55501
H(23) C(5) 2.709(4) no 55501
H(23) C(15) 2.063(5) no 55501
H(23) C(16) 3.312(6) no 55501
H(23) C(17) 2.671(4) no 55501
H(24) C(4) 3.343(5) no 55501
H(24) C(15) 2.076(5) no 55501
H(24) C(16) 2.639(6) no 55501
H(24) C(17) 2.673(4) no 55501
H(25) N(2) 2.005(5) no 55501
H(25) C(8) 3.132(5) no 55501
H(25) C(9) 2.774(4) no 55501
H(25) C(24) 3.297(4) no 56501
H(25) C(25) 3.394(3) no 56501
H(25) C(26) 3.269(4) no 56501
H(25) C(27) 3.078(4) no 56501
H(25) C(28) 2.934(4) no 56501
H(25) C(29) 3.070(5) no 56501
H(26) N(2) 2.002(3) no 55501
H(26) C(5) 3.079(5) no 55501
H(26) C(6) 3.293(5) no 55501
H(26) C(7) 2.673(5) no 55501
H(26) C(8) 2.623(4) no 55501
H(26) C(9) 3.286(3) no 55501
H(26) C(24) 3.530(5) no 56501
H(26) C(25) 3.092(4) no 56501
H(26) C(26) 3.070(4) no 56501
H(26) C(27) 3.485(4) no 56501
H(26) C(35) 3.565(4) no 56501
H(27) N(2) 1.999(4) no 55501
H(27) C(8) 3.134(5) no 55501
H(27) C(9) 2.775(4) no 55501
H(28) Na(1) 3.445(4) no 55501
H(28) O(2) 1.975(5) no 55501
H(28) C(21) 2.062(4) no 55501
H(28) C(22) 2.942(6) no 55501
H(28) C(23) 2.737(8) no 55501
H(28) C(36) 3.527(4) no 55501
H(28) C(39) 3.422(6) no 65502
H(29) Na(1) 3.350(4) no 55501
H(29) O(2) 1.976(5) no 55501
H(29) C(1) 3.520(4) no 66502
H(29) C(6) 3.104(4) no 66502
H(29) C(7) 2.885(4) no 66502
H(29) C(21) 2.067(4) no 55501
H(29) C(22) 3.097(6) no 55501
H(29) C(23) 3.059(7) no 55501
H(30) O(2) 3.076(5) no 55501
H(30) C(20) 2.073(5) no 55501
H(30) C(22) 2.046(8) no 55501
H(30) C(23) 2.948(8) no 55501
H(30) C(25) 3.156(4) no 55501
H(30) C(26) 2.823(4) no 55501
H(30) C(27) 3.280(4) no 55501
H(30) C(36) 3.369(4) no 55501
H(31) O(2) 2.928(4) no 55501
H(31) C(20) 2.067(4) no 55501
H(31) C(22) 2.045(7) no 55501
H(31) C(23) 3.026(7) no 55501
H(31) C(37) 3.340(6) no 65502
H(31) C(40) 3.492(4) no 55501
H(32) O(2) 3.085(4) no 55501
H(32) N(3) 3.297(6) no 55501
H(32) N(4) 3.403(6) no 55501
H(32) C(20) 3.067(6) no 55501
H(32) C(21) 2.039(7) no 55501
H(32) C(23) 1.996(6) no 55501
H(32) C(24) 3.014(5) no 55501
H(32) C(25) 3.229(6) no 55501
H(32) C(26) 3.325(7) no 55501
H(32) C(27) 3.292(6) no 55501
H(32) C(28) 3.059(4) no 55501
H(32) C(29) 2.891(5) no 55501
H(32) C(30) 3.574(5) no 55501
H(32) C(31) 3.134(6) no 55501
H(33) O(2) 2.808(4) no 55501
H(33) N(4) 3.535(6) no 55501
H(33) C(20) 2.980(6) no 55501
H(33) C(21) 2.040(7) no 55501
H(33) C(23) 1.994(5) no 55501
H(33) C(33) 3.587(7) no 55501
H(34) Na(1) 3.541(4) no 55501
H(34) O(2) 1.971(7) no 55501
H(34) C(10) 3.443(6) no 55501
H(34) C(20) 3.073(8) no 55501
H(34) C(21) 3.112(8) no 55501
H(34) C(22) 1.987(8) no 55501
H(34) C(32) 3.105(6) no 55501
H(34) C(33) 3.344(6) no 55501
H(35) O(2) 1.976(5) no 55501
H(35) O(4) 3.583(5) no 55501
H(35) N(3) 3.454(6) no 55501
H(35) C(20) 2.703(7) no 55501
H(35) C(21) 2.826(7) no 55501
H(35) C(22) 1.989(5) no 55501
H(35) C(32) 3.451(7) no 55501
H(35) C(46) 3.117(6) no 55501
H(36) C(24) 3.298(4) no 55501
H(36) C(25) 2.044(4) no 55501
H(36) C(27) 2.026(4) no 55501
H(36) C(28) 3.238(4) no 55501
H(36) C(34) 2.681(3) no 55501
H(36) C(37) 2.429(3) no 55501
H(36) C(38) 2.717(3) no 55501
H(36) C(39) 2.485(3) no 55501
H(37) N(4) 3.522(4) no 55501
H(37) C(24) 3.318(3) no 55501
H(37) C(26) 3.245(4) no 55501
H(37) C(27) 2.052(4) no 55501
H(37) C(29) 2.038(3) no 55501
H(37) C(30) 2.658(4) no 55501
H(37) C(31) 3.398(4) no 55501
H(37) C(38) 2.675(5) no 55501
H(37) C(40) 2.857(4) no 55501
H(37) C(41) 2.923(5) no 55501
H(37) C(42) 3.112(5) no 55501
H(38) Na(2) 3.005(2) no 55501
H(38) O(3) 2.467(3) no 55501
H(38) N(3) 2.636(4) no 55501
H(38) N(4) 3.232(3) no 55501
H(38) C(24) 2.604(4) no 55501
H(38) C(28) 3.243(4) no 55501
H(38) C(29) 2.044(4) no 55501
H(38) C(31) 2.026(4) no 55501
H(39) N(3) 3.224(3) no 55501
H(39) N(4) 2.626(4) no 55501
H(39) C(24) 3.283(4) no 55501
H(39) C(28) 2.600(4) no 55501
H(39) C(29) 2.049(4) no 55501
H(39) C(31) 2.027(4) no 55501
H(39) C(42) 2.753(4) no 55501
H(40) N(3) 2.083(4) no 55501
H(40) N(4) 3.111(4) no 55501
H(40) C(31) 3.082(4) no 55501
H(40) C(33) 2.055(3) no 55501
H(40) C(46) 3.513(5) no 55501
H(41) N(3) 3.176(4) no 55501
H(41) N(4) 2.108(4) no 55501
H(41) C(31) 3.143(5) no 55501
H(41) C(32) 2.078(4) no 55501
H(41) C(42) 2.819(5) no 55501
H(42) C(25) 3.363(3) no 55501
H(42) C(34) 2.066(3) no 55501
H(42) C(36) 2.645(4) no 55501
H(42) C(37) 2.633(4) no 55501
H(43) O(3) 3.402(5) no 55501
H(43) C(24) 3.348(5) no 55501
H(43) C(25) 2.748(4) no 55501
H(43) C(34) 2.068(4) no 55501
H(43) C(36) 3.338(4) no 55501
H(43) C(37) 2.628(4) no 55501
H(44) O(3) 2.250(4) no 55501
H(44) C(24) 2.745(3) no 55501
H(44) C(25) 2.686(3) no 55501
H(44) C(34) 2.060(4) no 55501
H(44) C(36) 2.699(4) no 55501
H(44) C(37) 3.304(5) no 55501
H(45) Na(2) 3.273(4) no 55501
H(45) O(3) 2.522(3) no 55501
H(45) O(4) 3.527(5) no 55501
H(45) C(24) 2.815(3) no 55501
H(45) C(25) 2.667(3) no 55501
H(45) C(34) 2.074(5) no 55501
H(45) C(35) 2.705(5) no 55501
H(45) C(37) 3.329(6) no 55501
H(46) C(20) 3.257(4) no 55501
H(46) C(21) 3.185(4) no 55501
H(46) C(24) 3.416(4) no 55501
H(46) C(25) 2.689(3) no 55501
H(46) C(26) 3.388(3) no 55501
H(46) C(34) 2.069(4) no 55501
H(46) C(35) 3.333(4) no 55501
H(46) C(37) 2.664(5) no 55501
H(47) C(13) 3.472(4) no 55501
H(47) C(25) 3.342(3) no 55501
H(47) C(34) 2.075(3) no 55501
H(47) C(35) 2.653(4) no 55501
H(47) C(37) 2.656(5) no 55501
H(48) C(25) 3.381(4) no 55501
H(48) C(34) 2.072(5) no 55501
H(48) C(35) 2.634(5) no 55501
H(48) C(36) 2.637(6) no 55501
H(49) C(21) 3.512(6) no 65502
H(49) C(25) 2.718(5) no 55501
H(49) C(26) 2.666(4) no 55501
H(49) C(34) 2.063(5) no 55501
H(49) C(35) 3.301(4) no 55501
H(49) C(36) 2.677(5) no 55501
H(49) C(39) 3.540(4) no 65502
H(50) C(25) 2.770(5) no 55501
H(50) C(26) 2.852(4) no 55501
H(50) C(34) 2.075(5) no 55501
H(50) C(35) 2.632(5) no 55501
H(50) C(36) 3.332(5) no 55501
H(51) C(26) 2.782(4) no 55501
H(51) C(27) 2.716(4) no 55501
H(51) C(37) 3.242(4) no 65502
H(51) C(38) 2.062(4) no 55501
H(51) C(40) 2.669(5) no 55501
H(51) C(41) 3.314(4) no 55501
H(52) C(13) 3.309(6) no 65502
H(52) C(27) 3.368(4) no 55501
H(52) C(38) 2.067(5) no 55501
H(52) C(40) 2.647(6) no 55501
H(52) C(41) 2.642(5) no 55501
H(53) C(20) 3.533(5) no 65502
H(53) C(26) 2.792(5) no 55501
H(53) C(27) 2.723(5) no 55501
H(53) C(38) 2.051(5) no 55501
H(53) C(40) 3.316(6) no 55501
H(53) C(41) 2.643(5) no 55501
H(54) C(27) 2.671(4) no 55501
H(54) C(28) 2.712(3) no 55501
H(54) C(38) 2.062(5) no 55501
H(54) C(39) 3.313(6) no 55501
H(54) C(41) 2.656(5) no 55501
H(55) C(27) 3.344(3) no 55501
H(55) C(38) 2.079(4) no 55501
H(55) C(39) 2.644(5) no 55501
H(55) C(41) 2.664(4) no 55501
H(56) C(21) 3.124(4) no 55501
H(56) C(22) 3.402(5) no 55501
H(56) C(26) 3.533(4) no 55501
H(56) C(27) 2.681(4) no 55501
H(56) C(28) 3.255(4) no 55501
H(56) C(38) 2.075(5) no 55501
H(56) C(39) 2.680(6) no 55501
H(56) C(41) 3.329(5) no 55501
H(57) C(26) 3.544(3) no 55501
H(57) C(27) 2.718(4) no 55501
H(57) C(28) 3.389(5) no 55501
H(57) C(38) 2.060(4) no 55501
H(57) C(39) 2.646(4) no 55501
H(57) C(40) 3.326(5) no 55501
H(58) C(12) 3.418(6) no 65502
H(58) C(27) 3.354(3) no 55501
H(58) C(38) 2.069(3) no 55501
H(58) C(39) 2.646(4) no 55501
H(58) C(40) 2.648(5) no 55501
H(59) C(27) 2.682(3) no 55501
H(59) C(28) 2.787(4) no 55501
H(59) C(38) 2.063(4) no 55501
H(59) C(39) 3.311(5) no 55501
H(59) C(40) 2.680(4) no 55501
H(60) N(4) 1.996(4) no 55501
H(60) C(28) 3.080(5) no 55501
H(60) C(29) 3.296(4) no 55501
H(60) C(30) 2.672(3) no 55501
H(60) C(31) 2.617(3) no 55501
H(60) C(33) 3.280(4) no 55501
H(61) N(4) 1.998(3) no 55501
H(61) C(31) 3.136(3) no 55501
H(61) C(33) 2.770(4) no 55501
H(62) N(4) 2.005(3) no 55501
H(62) C(31) 3.128(3) no 55501
H(62) C(33) 2.770(3) no 55501
H(63) Na(2) 3.442(3) no 55501
H(63) O(4) 1.975(5) no 55501
H(63) C(13) 3.525(5) no 55501
H(63) C(36) 3.595(5) no 55501
H(63) C(44) 2.067(5) no 55501
H(63) C(45) 2.950(6) no 55501
H(63) C(46) 2.744(6) no 55501
H(64) Na(2) 3.350(2) no 55501
H(64) O(4) 1.976(3) no 55501
H(64) C(44) 2.068(4) no 55501
H(64) C(45) 3.099(5) no 55501
H(64) C(46) 3.066(5) no 55501
H(65) O(4) 3.077(3) no 55501
H(65) C(2) 3.147(4) no 55501
H(65) C(3) 2.822(4) no 55501
H(65) C(4) 3.282(4) no 55501
H(65) C(13) 3.357(5) no 55501
H(65) C(43) 2.076(4) no 55501
H(65) C(45) 2.050(6) no 55501
H(65) C(46) 2.951(5) no 55501
H(66) O(4) 2.937(3) no 55501
H(66) C(18) 3.478(5) no 55501
H(66) C(43) 2.073(5) no 55501
H(66) C(45) 2.051(5) no 55501
H(66) C(46) 3.040(4) no 55501
H(67) O(4) 3.092(4) no 55501
H(67) N(1) 3.297(4) no 55501
H(67) N(2) 3.396(5) no 55501
H(67) C(1) 3.013(6) no 55501
H(67) C(2) 3.233(6) no 55501
H(67) C(3) 3.332(5) no 55501
H(67) C(4) 3.292(4) no 55501
H(67) C(5) 3.053(4) no 55501
H(67) C(6) 2.895(5) no 55501
H(67) C(7) 3.574(5) no 55501
H(67) C(8) 3.133(5) no 55501
H(67) C(43) 3.077(5) no 55501
H(67) C(44) 2.045(5) no 55501
H(67) C(46) 1.998(5) no 55501
H(68) O(4) 2.806(5) no 55501
H(68) N(2) 3.544(5) no 55501
H(68) C(9) 3.589(5) no 55501
H(68) C(43) 2.981(6) no 55501
H(68) C(44) 2.044(7) no 55501
H(68) C(46) 1.998(6) no 55501
H(69) Na(2) 3.543(5) no 55501
H(69) O(4) 1.979(5) no 55501
H(69) C(9) 3.337(6) no 55501
H(69) C(10) 3.096(5) no 55501
H(69) C(32) 3.442(4) no 55501
H(69) C(43) 3.081(6) no 55501
H(69) C(44) 3.124(5) no 55501
H(69) C(45) 1.991(5) no 55501
H(70) O(2) 3.578(5) no 55501
H(70) O(4) 1.982(5) no 55501
H(70) N(1) 3.454(5) no 55501
H(70) C(10) 3.452(6) no 55501
H(70) C(23) 3.120(5) no 55501
H(70) C(43) 2.707(5) no 55501
H(70) C(44) 2.832(4) no 55501
H(70) C(45) 1.994(6) no 55501
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_publ_flag
O(2) Na(1) O(1) C(1) 89.7(3) yes
N(1) Na(1) O(1) C(1) -22.7(3) yes
O(1) Na(1) O(2) C(20) 60.1(2) yes
O(1) Na(1) O(2) C(23) -95.1(3) yes
N(1) Na(1) O(2) C(20) 167.0(2) yes
N(1) Na(1) O(2) C(23) 11.8(3) yes
O(1) Na(1) N(1) C(8) -25.0(2) yes
O(1) Na(1) N(1) C(10) 145.2(2) yes
O(2) Na(1) N(1) C(8) -154.3(2) yes
O(2) Na(1) N(1) C(10) 15.8(2) yes
O(4) Na(2) O(3) C(24) 89.8(2) yes
N(3) Na(2) O(3) C(24) -22.6(2) yes
O(3) Na(2) O(4) C(43) 60.0(3) yes
O(3) Na(2) O(4) C(46) -95.1(4) yes
N(3) Na(2) O(4) C(43) 167.0(2) yes
N(3) Na(2) O(4) C(46) 11.9(4) yes
O(3) Na(2) N(3) C(31) -24.9(2) yes
O(3) Na(2) N(3) C(32) 145.3(3) yes
O(4) Na(2) N(3) C(31) -154.2(2) yes
O(4) Na(2) N(3) C(32) 15.9(3) yes
Na(1) O(1) C(1) C(2) -122.5(3) yes
Na(1) O(1) C(1) C(6) 57.5(3) yes
Na(1) O(2) C(20) C(21) 174.3(2) yes
Na(1) O(2) C(20) H(28) -66.2(4) no
Na(1) O(2) C(20) H(29) 54.3(3) no
C(23) O(2) C(20) C(21) -25.1(2) yes
C(23) O(2) C(20) H(28) 94.3(3) no
C(23) O(2) C(20) H(29) -145.1(3) no
Na(1) O(2) C(23) C(22) -172.1(3) yes
Na(1) O(2) C(23) H(34) -52.5(5) no
Na(1) O(2) C(23) H(35) 67.8(8) no
C(20) O(2) C(23) C(22) 30.1(4) yes
C(20) O(2) C(23) H(34) 149.7(4) no
C(20) O(2) C(23) H(35) -90.0(6) no
Na(2) O(3) C(24) C(25) -122.3(3) yes
Na(2) O(3) C(24) C(29) 57.0(3) yes
Na(2) O(4) C(43) C(44) 174.3(2) yes
Na(2) O(4) C(43) H(63) -66.0(4) no
Na(2) O(4) C(43) H(64) 54.5(5) no
C(46) O(4) C(43) C(44) -25.3(4) yes
C(46) O(4) C(43) H(63) 94.3(4) no
C(46) O(4) C(43) H(64) -145.1(4) no
Na(2) O(4) C(46) C(45) -171.8(3) yes
Na(2) O(4) C(46) H(69) -52.3(6) no
Na(2) O(4) C(46) H(70) 68.1(6) no
C(43) O(4) C(46) C(45) 30.5(5) yes
C(43) O(4) C(46) H(69) 150.1(4) no
C(43) O(4) C(46) H(70) -89.6(4) no
Na(1) N(1) C(8) N(2) 172.8(2) yes
Na(1) N(1) C(8) C(7) -6.5(3) yes
C(10) N(1) C(8) N(2) 0.0(3) yes
C(10) N(1) C(8) C(7) -179.2(2) yes
Na(1) N(1) C(10) C(9) -171.3(2) yes
Na(1) N(1) C(10) H(6) 8.6(5) no
C(8) N(1) C(10) C(9) -0.2(3) yes
C(8) N(1) C(10) H(6) 179.7(3) no
C(9) N(2) C(8) N(1) 0.2(3) yes
C(9) N(2) C(8) C(7) 179.4(2) yes
C(19) N(2) C(8) N(1) 178.9(2) yes
C(19) N(2) C(8) C(7) -1.8(4) yes
C(8) N(2) C(9) C(10) -0.3(3) yes
C(8) N(2) C(9) H(5) 179(881) no
C(19) N(2) C(9) C(10) -179.1(2) yes
C(19) N(2) C(9) H(5) 1.2(5) no
C(8) N(2) C(19) H(25) -119.2(4) no
C(8) N(2) C(19) H(26) 0.9(4) no
C(8) N(2) C(19) H(27) 120.8(4) no
C(9) N(2) C(19) H(25) 59.3(4) no
C(9) N(2) C(19) H(26) 179.5(3) no
C(9) N(2) C(19) H(27) -60.7(5) no
Na(2) N(3) C(31) N(4) 172.8(2) yes
Na(2) N(3) C(31) C(30) -6.7(4) yes
C(32) N(3) C(31) N(4) 0.1(3) yes
C(32) N(3) C(31) C(30) -179.4(3) yes
Na(2) N(3) C(32) C(33) -171.5(3) yes
Na(2) N(3) C(32) H(40) 8.9(6) no
C(31) N(3) C(32) C(33) -0.4(4) yes
C(31) N(3) C(32) H(40) 179(719) no
C(33) N(4) C(31) N(3) 0.2(3) yes
C(33) N(4) C(31) C(30) 179.7(3) yes
C(42) N(4) C(31) N(3) 178.2(3) yes
C(42) N(4) C(31) C(30) -2.3(5) yes
C(31) N(4) C(33) C(32) -0.5(4) yes
C(31) N(4) C(33) H(41) -179(508) no
C(42) N(4) C(33) C(32) -178.5(3) yes
C(42) N(4) C(33) H(41) 2.1(6) no
C(31) N(4) C(42) H(60) 1.8(5) no
C(31) N(4) C(42) H(61) 121.5(4) no
C(31) N(4) C(42) H(62) -118.3(4) no
C(33) N(4) C(42) H(60) 179.4(4) no
C(33) N(4) C(42) H(61) -60.8(5) no
C(33) N(4) C(42) H(62) 59.3(4) no
O(1) C(1) C(2) C(3) 179(881) yes
O(1) C(1) C(2) C(11) 3.5(4) yes
C(6) C(1) C(2) C(3) -0.0(3) yes
C(6) C(1) C(2) C(11) -176.5(2) yes
O(1) C(1) C(6) C(5) 178.8(2) yes
O(1) C(1) C(6) C(7) -4.7(3) yes
C(2) C(1) C(6) C(5) -1.2(3) yes
C(2) C(1) C(6) C(7) 175.3(2) yes
C(1) C(2) C(3) C(4) 0.9(4) yes
C(1) C(2) C(3) H(1) -179.3(3) no
C(11) C(2) C(3) C(4) 177.4(2) yes
C(11) C(2) C(3) H(1) -2.9(4) no
C(1) C(2) C(11) C(12) -54.7(3) yes
C(1) C(2) C(11) C(13) 65.8(3) yes
C(1) C(2) C(11) C(14) -174.8(2) yes
C(3) C(2) C(11) C(12) 128.9(2) yes
C(3) C(2) C(11) C(13) -110.6(2) yes
C(3) C(2) C(11) C(14) 8.8(3) yes
C(2) C(3) C(4) C(5) -0.6(3) yes
C(2) C(3) C(4) C(15) -178.3(2) yes
H(1) C(3) C(4) C(5) 179.6(3) no
H(1) C(3) C(4) C(15) 1.9(4) no
C(3) C(4) C(5) C(6) -0.7(3) yes
C(3) C(4) C(5) H(2) 179.1(3) no
C(15) C(4) C(5) C(6) 177.1(2) yes
C(15) C(4) C(5) H(2) -3.1(4) no
C(3) C(4) C(15) C(16) 0.8(3) yes
C(3) C(4) C(15) C(17) -119.3(3) yes
C(3) C(4) C(15) C(18) 121.0(3) yes
C(5) C(4) C(15) C(16) -176.8(2) yes
C(5) C(4) C(15) C(17) 63.1(3) yes
C(5) C(4) C(15) C(18) -56.7(3) yes
C(4) C(5) C(6) C(1) 1.6(4) yes
C(4) C(5) C(6) C(7) -174.8(2) yes
H(2) C(5) C(6) C(1) -178.2(3) no
H(2) C(5) C(6) C(7) 5.3(4) no
C(1) C(6) C(7) C(8) -86.5(3) yes
C(1) C(6) C(7) H(3) 34.3(3) no
C(1) C(6) C(7) H(4) 153.2(3) no
C(5) C(6) C(7) C(8) 90.0(3) yes
C(5) C(6) C(7) H(3) -149.1(3) no
C(5) C(6) C(7) H(4) -30.2(4) no
C(6) C(7) C(8) N(1) 87.0(3) yes
C(6) C(7) C(8) N(2) -92.2(3) yes
H(3) C(7) C(8) N(1) -33.7(4) no
H(3) C(7) C(8) N(2) 147.1(3) no
H(4) C(7) C(8) N(1) -152.8(3) no
H(4) C(7) C(8) N(2) 28.0(3) no
N(2) C(9) C(10) N(1) 0.3(3) yes
N(2) C(9) C(10) H(6) -179.6(4) no
H(5) C(9) C(10) N(1) -179(881) no
H(5) C(9) C(10) H(6) 0.1(6) no
C(2) C(11) C(12) H(7) 57.2(4) no
C(2) C(11) C(12) H(8) 177.3(3) no
C(2) C(11) C(12) H(9) -62.6(4) no
C(13) C(11) C(12) H(7) -63.3(4) no
C(13) C(11) C(12) H(8) 56.7(4) no
C(13) C(11) C(12) H(9) 176.8(4) no
C(14) C(11) C(12) H(7) -179.7(3) no
C(14) C(11) C(12) H(8) -59.6(3) no
C(14) C(11) C(12) H(9) 60.5(5) no
C(2) C(11) C(13) H(10) 61.4(4) no
C(2) C(11) C(13) H(11) -178.6(3) no
C(2) C(11) C(13) H(12) -58.3(5) no
C(12) C(11) C(13) H(10) -176.8(4) no
C(12) C(11) C(13) H(11) -56.8(4) no
C(12) C(11) C(13) H(12) 63.5(5) no
C(14) C(11) C(13) H(10) -60.8(5) no
C(14) C(11) C(13) H(11) 59.2(4) no
C(14) C(11) C(13) H(12) 179.5(4) no
C(2) C(11) C(14) H(13) 61.8(5) no
C(2) C(11) C(14) H(14) -177.8(3) no
C(2) C(11) C(14) H(15) -58.0(4) no
C(12) C(11) C(14) H(13) -60.6(5) no
C(12) C(11) C(14) H(14) 59.7(4) no
C(12) C(11) C(14) H(15) 179.5(3) no
C(13) C(11) C(14) H(13) -177.8(4) no
C(13) C(11) C(14) H(14) -57.5(4) no
C(13) C(11) C(14) H(15) 62.3(4) no
C(4) C(15) C(16) H(16) 179.3(3) no
C(4) C(15) C(16) H(17) -60.8(4) no
C(4) C(15) C(16) H(18) 58.7(4) no
C(17) C(15) C(16) H(16) -58.8(4) no
C(17) C(15) C(16) H(17) 61.2(4) no
C(17) C(15) C(16) H(18) -179.4(4) no
C(18) C(15) C(16) H(16) 58.5(4) no
C(18) C(15) C(16) H(17) 178.4(3) no
C(18) C(15) C(16) H(18) -62.1(4) no
C(4) C(15) C(17) H(19) -57.9(4) no
C(4) C(15) C(17) H(20) 61.8(3) no
C(4) C(15) C(17) H(21) -178.0(4) no
C(16) C(15) C(17) H(19) 178.9(4) no
C(16) C(15) C(17) H(20) -61.5(3) no
C(16) C(15) C(17) H(21) 58.8(4) no
C(18) C(15) C(17) H(19) 62.1(4) no
C(18) C(15) C(17) H(20) -178.3(2) no
C(18) C(15) C(17) H(21) -58.0(4) no
C(4) C(15) C(18) H(22) -59.8(3) no
C(4) C(15) C(18) H(23) 59.9(4) no
C(4) C(15) C(18) H(24) 179(359) no
C(16) C(15) C(18) H(22) 63.1(3) no
C(16) C(15) C(18) H(23) -177.2(3) no
C(16) C(15) C(18) H(24) -57.2(4) no
C(17) C(15) C(18) H(22) 179.5(3) no
C(17) C(15) C(18) H(23) -60.9(3) no
C(17) C(15) C(18) H(24) 59.1(4) no
O(2) C(20) C(21) C(22) 11.4(3) yes
O(2) C(20) C(21) H(30) 130.7(4) no
O(2) C(20) C(21) H(31) -107.6(5) no
H(28) C(20) C(21) C(22) -107.9(5) no
H(28) C(20) C(21) H(30) 11.4(6) no
H(28) C(20) C(21) H(31) 133.1(6) no
H(29) C(20) C(21) C(22) 131.0(4) no
H(29) C(20) C(21) H(30) -109.7(5) no
H(29) C(20) C(21) H(31) 12.0(7) no
C(20) C(21) C(22) C(23) 6.5(4) yes
C(20) C(21) C(22) H(32) 126.1(4) no
C(20) C(21) C(22) H(33) -113.0(4) no
H(30) C(21) C(22) C(23) -113.0(4) no
H(30) C(21) C(22) H(32) 6.6(5) no
H(30) C(21) C(22) H(33) 127.5(4) no
H(31) C(21) C(22) C(23) 125.4(4) no
H(31) C(21) C(22) H(32) -115.0(5) no
H(31) C(21) C(22) H(33) 5.9(6) no
C(21) C(22) C(23) O(2) -22.4(5) yes
C(21) C(22) C(23) H(34) -141.9(5) no
C(21) C(22) C(23) H(35) 97.7(7) no
H(32) C(22) C(23) O(2) -141.8(6) no
H(32) C(22) C(23) H(34) 98.7(7) no
H(32) C(22) C(23) H(35) -21(1) no
H(33) C(22) C(23) O(2) 97.0(6) no
H(33) C(22) C(23) H(34) -22.5(7) no
H(33) C(22) C(23) H(35) -142.9(8) no
O(3) C(24) C(25) C(26) 179.8(3) yes
O(3) C(24) C(25) C(34) 3.1(4) yes
C(29) C(24) C(25) C(26) 0.5(4) yes
C(29) C(24) C(25) C(34) -176.2(2) yes
O(3) C(24) C(29) C(28) 178.5(3) yes
O(3) C(24) C(29) C(30) -4.1(4) yes
C(25) C(24) C(29) C(28) -2.1(4) yes
C(25) C(24) C(29) C(30) 175.2(2) yes
C(24) C(25) C(26) C(27) 0.7(4) yes
C(24) C(25) C(26) H(36) -179.7(3) no
C(34) C(25) C(26) C(27) 177.4(2) yes
C(34) C(25) C(26) H(36) -2.9(4) no
C(24) C(25) C(34) C(35) -54.6(4) yes
C(24) C(25) C(34) C(36) 65.8(3) yes
C(24) C(25) C(34) C(37) -174.4(2) yes
C(26) C(25) C(34) C(35) 128.8(3) yes
C(26) C(25) C(34) C(36) -110.9(3) yes
C(26) C(25) C(34) C(37) 9.0(3) yes
C(25) C(26) C(27) C(28) -0.3(4) yes
C(25) C(26) C(27) C(38) -178.6(3) yes
H(36) C(26) C(27) C(28) -179(881) no
H(36) C(26) C(27) C(38) 1.7(4) no
C(26) C(27) C(28) C(29) -1.3(4) yes
C(26) C(27) C(28) H(37) 178.3(3) no
C(38) C(27) C(28) C(29) 177.0(2) yes
C(38) C(27) C(28) H(37) -3.3(4) no
C(26) C(27) C(38) C(39) 1.4(4) yes
C(26) C(27) C(38) C(40) 121.3(3) yes
C(26) C(27) C(38) C(41) -119.4(3) yes
C(28) C(27) C(38) C(39) -176.8(3) yes
C(28) C(27) C(38) C(40) -57.0(3) yes
C(28) C(27) C(38) C(41) 62.4(4) yes
C(27) C(28) C(29) C(24) 2.6(4) yes
C(27) C(28) C(29) C(30) -174.7(2) yes
H(37) C(28) C(29) C(24) -177.0(3) no
H(37) C(28) C(29) C(30) 5.6(4) no
C(24) C(29) C(30) C(31) -87.0(3) yes
C(24) C(29) C(30) H(38) 33.3(4) no
C(24) C(29) C(30) H(39) 152.2(3) no
C(28) C(29) C(30) C(31) 90.4(3) yes
C(28) C(29) C(30) H(38) -149.3(3) no
C(28) C(29) C(30) H(39) -30.4(4) no
C(29) C(30) C(31) N(3) 87.2(3) yes
C(29) C(30) C(31) N(4) -92.3(3) yes
H(38) C(30) C(31) N(3) -32.9(4) no
H(38) C(30) C(31) N(4) 147.6(3) no
H(39) C(30) C(31) N(3) -152.1(3) no
H(39) C(30) C(31) N(4) 28.4(4) no
N(3) C(32) C(33) N(4) 0.5(4) yes
N(3) C(32) C(33) H(41) 179(719) no
H(40) C(32) C(33) N(4) -179(359) no
H(40) C(32) C(33) H(41) -0.4(8) no
C(25) C(34) C(35) H(42) 176.1(4) no
C(25) C(34) C(35) H(43) -63.6(5) no
C(25) C(34) C(35) H(44) 56.3(4) no
C(36) C(34) C(35) H(42) 55.8(5) no
C(36) C(34) C(35) H(43) 176.1(4) no
C(36) C(34) C(35) H(44) -64.0(3) no
C(37) C(34) C(35) H(42) -60.6(4) no
C(37) C(34) C(35) H(43) 59.7(4) no
C(37) C(34) C(35) H(44) 179.6(2) no
C(25) C(34) C(36) H(45) -58.1(3) no
C(25) C(34) C(36) H(46) 61.8(4) no
C(25) C(34) C(36) H(47) -178.3(3) no
C(35) C(34) C(36) H(45) 63.7(3) no
C(35) C(34) C(36) H(46) -176.4(4) no
C(35) C(34) C(36) H(47) -56.5(4) no
C(37) C(34) C(36) H(45) 179.2(3) no
C(37) C(34) C(36) H(46) -60.9(4) no
C(37) C(34) C(36) H(47) 59.0(4) no
C(25) C(34) C(37) H(48) -177.0(3) no
C(25) C(34) C(37) H(49) -57.2(3) no
C(25) C(34) C(37) H(50) 62.7(3) no
C(35) C(34) C(37) H(48) 60.5(4) no
C(35) C(34) C(37) H(49) -179.8(3) no
C(35) C(34) C(37) H(50) -59.9(3) no
C(36) C(34) C(37) H(48) -56.6(4) no
C(36) C(34) C(37) H(49) 63.2(3) no
C(36) C(34) C(37) H(50) -176.9(2) no
C(27) C(38) C(39) H(51) 58.4(4) no
C(27) C(38) C(39) H(52) 178.9(3) no
C(27) C(38) C(39) H(53) -61.2(4) no
C(40) C(38) C(39) H(51) -62.1(3) no
C(40) C(38) C(39) H(52) 58.4(4) no
C(40) C(38) C(39) H(53) 178.3(3) no
C(41) C(38) C(39) H(51) -179.1(3) no
C(41) C(38) C(39) H(52) -58.6(4) no
C(41) C(38) C(39) H(53) 61.3(3) no
C(27) C(38) C(40) H(54) 60.2(3) no
C(27) C(38) C(40) H(55) -179(881) no
C(27) C(38) C(40) H(56) -59.4(4) no
C(39) C(38) C(40) H(54) -177.4(3) no
C(39) C(38) C(40) H(55) -57.6(4) no
C(39) C(38) C(40) H(56) 62.9(4) no
C(41) C(38) C(40) H(54) -60.7(4) no
C(41) C(38) C(40) H(55) 59.2(4) no
C(41) C(38) C(40) H(56) 179.7(4) no
C(27) C(38) C(41) H(57) 62.5(5) no
C(27) C(38) C(41) H(58) -177.4(4) no
C(27) C(38) C(41) H(59) -57.2(4) no
C(39) C(38) C(41) H(57) -60.8(4) no
C(39) C(38) C(41) H(58) 59.3(4) no
C(39) C(38) C(41) H(59) 179.5(2) no
C(40) C(38) C(41) H(57) -177.6(4) no
C(40) C(38) C(41) H(58) -57.5(5) no
C(40) C(38) C(41) H(59) 62.7(3) no
O(4) C(43) C(44) C(45) 11.2(4) yes
O(4) C(43) C(44) H(65) 130.2(4) no
O(4) C(43) C(44) H(66) -108.0(4) no
H(63) C(43) C(44) C(45) -108.2(4) no
H(63) C(43) C(44) H(65) 10.9(4) no
H(63) C(43) C(44) H(66) 132.6(5) no
H(64) C(43) C(44) C(45) 130.8(5) no
H(64) C(43) C(44) H(65) -110.2(5) no
H(64) C(43) C(44) H(66) 11.6(6) no
C(43) C(44) C(45) C(46) 7.0(5) yes
C(43) C(44) C(45) H(67) 126.7(5) no
C(43) C(44) C(45) H(68) -112.5(4) no
H(65) C(44) C(45) C(46) -112.3(5) no
H(65) C(44) C(45) H(67) 7.3(6) no
H(65) C(44) C(45) H(68) 128.2(5) no
H(66) C(44) C(45) C(46) 126.1(4) no
H(66) C(44) C(45) H(67) -114.2(6) no
H(66) C(44) C(45) H(68) 6.6(5) no
C(44) C(45) C(46) O(4) -22.9(6) yes
C(44) C(45) C(46) H(69) -142.4(5) no
C(44) C(45) C(46) H(70) 97.0(6) no
H(67) C(45) C(46) O(4) -142.4(6) no
H(67) C(45) C(46) H(69) 98.1(7) no
H(67) C(45) C(46) H(70) -22.5(8) no
H(68) C(45) C(46) O(4) 96.4(5) no
H(68) C(45) C(46) H(69) -23.1(6) no
H(68) C(45) C(46) H(70) -143.7(6) no
