#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005118.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_7005118
loop_
_publ_author_name
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
'Kyritsakas, Nathalie'
'Kurmoo, Mohamedally'
_publ_section_title
;
 A stepwise approach to the formation of heterometallic discrete
 complexes and infinite architectures.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1129
_journal_page_last               1139
_journal_paper_doi               10.1039/b616841h
_journal_year                    2007
_chemical_formula_moiety         'C26 H18 Hg N4 Na O S5), C8 H20 N, 0.2(O)'
_chemical_formula_sum            'C34 H38 Hg N5 Na O1.2 S5'
_chemical_formula_weight         919.77
_chemical_name_systematic
;
?
;
_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                 99.3850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9344(4)
_cell_length_b                   12.7430(3)
_cell_length_c                   37.3352(8)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     7479.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            58023
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.2632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.100
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         17316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0553
_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)+(0.0967P)²+16.2085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                11798
_reflns_number_total             17316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616841h.txt
_cod_data_source_block           e487a
_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 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7005118
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
Hg1 Hg 0.21634(2) 0.59781(3) 0.222680(7) 0.04578(12) Uani 1 1 d . . .
S1 S 0.28743(12) 0.71553(15) 0.17694(4) 0.0311(4) Uani 1 1 d . . .
S2 S 0.12832(12) 0.59254(14) 0.16156(4) 0.0279(4) Uani 1 1 d . . .
S3 S 0.12640(14) 0.72440(16) 0.26725(4) 0.0372(5) Uani 1 1 d . . .
S4 S 0.25755(15) 0.56049(18) 0.28608(5) 0.0419(5) Uani 1 1 d . . .
N1 N 0.2334(4) 0.8665(5) 0.03303(15) 0.0336(15) Uani 1 1 d . . .
N2 N 0.0833(4) 0.7225(4) 0.01543(14) 0.0258(12) Uani 1 1 d . . .
N3 N 0.2500(4) 0.6104(5) 0.43444(15) 0.0333(14) Uani 1 1 d . . .
N4 N 0.1081(4) 0.7669(5) 0.41723(14) 0.0272(13) Uani 1 1 d . . .
C1 C 0.1983(4) 0.6818(5) 0.14619(16) 0.0223(13) Uani 1 1 d . . .
C2 C 0.1817(4) 0.7205(5) 0.11055(16) 0.0210(13) Uani 1 1 d . . .
C3 C 0.2330(4) 0.7977(5) 0.09451(16) 0.0231(14) Uani 1 1 d . . .
C4 C 0.3021(5) 0.8620(6) 0.10766(18) 0.0295(16) Uani 1 1 d . . .
H4 H 0.3254 0.8617 0.1322 0.035 Uiso 1 1 calc R . .
C5 C 0.3353(5) 0.9260(7) 0.0836(2) 0.0386(19) Uani 1 1 d . . .
H5 H 0.3810 0.9697 0.0919 0.046 Uiso 1 1 calc R . .
C6 C 0.3005(5) 0.9254(7) 0.0468(2) 0.043(2) Uani 1 1 d . . .
H6 H 0.3251 0.9680 0.0311 0.051 Uiso 1 1 calc R . .
C7 C 0.2011(4) 0.8044(6) 0.05704(17) 0.0259(14) Uani 1 1 d . . .
C8 C 0.1145(4) 0.6867(5) 0.08105(16) 0.0218(13) Uani 1 1 d . . .
C9 C 0.0471(5) 0.6169(6) 0.07801(18) 0.0308(16) Uani 1 1 d . . .
H9 H 0.0341 0.5817 0.0982 0.037 Uiso 1 1 calc R . .
C10 C -0.0004(5) 0.6013(6) 0.04401(19) 0.0328(16) Uani 1 1 d . . .
H10 H -0.0464 0.5554 0.0413 0.039 Uiso 1 1 calc R . .
C11 C 0.0198(5) 0.6537(6) 0.01377(18) 0.0302(16) Uani 1 1 d . . .
H11 H -0.0126 0.6398 -0.0088 0.036 Uiso 1 1 calc R . .
C12 C 0.1290(4) 0.7367(5) 0.04818(16) 0.0225(14) Uani 1 1 d . . .
C13 C 0.1896(4) 0.6540(6) 0.30013(17) 0.0267(15) Uani 1 1 d . . .
C14 C 0.1894(4) 0.6660(5) 0.33766(16) 0.0247(14) Uani 1 1 d . . .
C15 C 0.1344(4) 0.7361(5) 0.35462(16) 0.0237(14) Uani 1 1 d . . .
C16 C 0.0720(5) 0.8099(6) 0.34116(18) 0.0296(16) Uani 1 1 d . . .
H16 H 0.0598 0.8252 0.3165 0.035 Uiso 1 1 calc R . .
C17 C 0.0289(5) 0.8595(6) 0.3660(2) 0.0345(17) Uani 1 1 d . . .
H17 H -0.0133 0.9084 0.3580 0.041 Uiso 1 1 calc R . .
C18 C 0.0488(5) 0.8361(6) 0.40320(19) 0.0333(17) Uani 1 1 d . . .
H18 H 0.0189 0.8709 0.4190 0.040 Uiso 1 1 calc R . .
C19 C 0.2167(4) 0.6432(6) 0.40093(17) 0.0252(14) Uani 1 1 d . . .
C20 C 0.2407(4) 0.6085(6) 0.36787(17) 0.0255(14) Uani 1 1 d . . .
C21 C 0.3029(5) 0.5314(6) 0.37082(18) 0.0373(19) Uani 1 1 d . . .
H21 H 0.3202 0.5031 0.3502 0.045 Uiso 1 1 calc R . .
C22 C 0.3390(6) 0.4970(7) 0.4056(2) 0.043(2) Uani 1 1 d . . .
H22 H 0.3819 0.4467 0.4083 0.052 Uiso 1 1 calc R . .
C23 C 0.3112(5) 0.5377(7) 0.43582(19) 0.040(2) Uani 1 1 d . . .
H23 H 0.3365 0.5132 0.4585 0.048 Uiso 1 1 calc R . .
C24 C 0.1502(4) 0.7191(5) 0.39281(17) 0.0229(14) Uani 1 1 d . . .
Hg2 Hg 0.21000(2) 0.35525(3) 0.152257(7) 0.04019(11) Uani 1 1 d . . .
S5 S 0.18719(13) 0.40092(18) 0.08866(5) 0.0384(5) Uani 1 1 d . . .
S6 S 0.30770(15) 0.22835(17) 0.11023(5) 0.0411(5) Uani 1 1 d . . .
S7 S 0.32091(12) 0.38521(16) 0.21114(4) 0.0314(4) Uani 1 1 d . . .
S8 S 0.14977(12) 0.29553(16) 0.20698(4) 0.0317(4) Uani 1 1 d . . .
N5 N 0.2819(4) 0.4220(5) -0.04943(13) 0.0258(13) Uani 1 1 d . . .
N6 N 0.3981(4) 0.2372(5) -0.03079(15) 0.0291(13) Uani 1 1 d . . .
N8 N 0.4015(4) 0.2689(5) 0.35880(15) 0.0299(13) Uani 1 1 d . . .
N7 N 0.2301(4) 0.1703(5) 0.35472(15) 0.0352(15) Uani 1 1 d . . .
C25 C 0.2646(5) 0.3153(6) 0.07723(17) 0.0258(14) Uani 1 1 d . . .
C26 C 0.2885(4) 0.3213(5) 0.04233(16) 0.0228(14) Uani 1 1 d . . .
C27 C 0.2571(4) 0.3958(5) 0.01316(16) 0.0204(13) Uani 1 1 d . . .
C28 C 0.2038(4) 0.4839(5) 0.01004(16) 0.0217(13) Uani 1 1 d . . .
H28 H 0.1766 0.5046 0.0291 0.026 Uiso 1 1 calc R . .
C29 C 0.1929(4) 0.5392(6) -0.02230(17) 0.0261(15) Uani 1 1 d . . .
H29 H 0.1594 0.5994 -0.0247 0.031 Uiso 1 1 calc R . .
C30 C 0.2316(4) 0.5060(6) -0.05133(17) 0.0270(15) Uani 1 1 d . . .
H30 H 0.2219 0.5440 -0.0729 0.032 Uiso 1 1 calc R . .
C31 C 0.2945(4) 0.3708(5) -0.01745(16) 0.0225(13) Uani 1 1 d . . .
C32 C 0.3490(4) 0.2551(5) 0.02820(17) 0.0232(14) Uani 1 1 d . . .
C33 C 0.4040(5) 0.1740(6) 0.0419(2) 0.0338(17) Uani 1 1 d . . .
H33 H 0.4065 0.1516 0.0657 0.041 Uiso 1 1 calc R . .
C34 C 0.4549(5) 0.1273(6) 0.0197(2) 0.0347(17) Uani 1 1 d . . .
H34 H 0.4922 0.0737 0.0286 0.042 Uiso 1 1 calc R . .
C35 C 0.4498(5) 0.1610(6) -0.0161(2) 0.0338(17) Uani 1 1 d . . .
H35 H 0.4844 0.1285 -0.0305 0.041 Uiso 1 1 calc R . .
C36 C 0.3506(4) 0.2828(5) -0.00856(17) 0.0226(14) Uani 1 1 d . . .
C37 C 0.2496(4) 0.3202(5) 0.23367(16) 0.0218(13) Uani 1 1 d . . .
C38 C 0.2671(4) 0.2912(5) 0.26990(16) 0.0214(13) Uani 1 1 d . . .
C39 C 0.3472(4) 0.3107(6) 0.29480(17) 0.0259(14) Uani 1 1 d . . .
C40 C 0.4238(5) 0.3612(6) 0.29218(19) 0.0338(17) Uani 1 1 d . . .
H40 H 0.4325 0.3937 0.2708 0.041 Uiso 1 1 calc R . .
C41 C 0.4866(5) 0.3610(7) 0.3228(2) 0.044(2) Uani 1 1 d . . .
H41 H 0.5385 0.3928 0.3216 0.053 Uiso 1 1 calc R . .
C42 C 0.4747(5) 0.3161(7) 0.3544(2) 0.0364(18) Uani 1 1 d . . .
H42 H 0.5191 0.3178 0.3740 0.044 Uiso 1 1 calc R . .
C43 C 0.3411(4) 0.2667(5) 0.32924(16) 0.0229(14) Uani 1 1 d . . .
C44 C 0.2119(4) 0.2361(5) 0.29141(16) 0.0235(14) Uani 1 1 d . . .
C45 C 0.1292(5) 0.1967(6) 0.28524(18) 0.0333(17) Uani 1 1 d . . .
H45 H 0.0953 0.2045 0.2626 0.040 Uiso 1 1 calc R . .
C46 C 0.0981(5) 0.1463(7) 0.3130(2) 0.041(2) Uani 1 1 d . . .
H46 H 0.0428 0.1206 0.3093 0.049 Uiso 1 1 calc R . .
C47 C 0.1508(5) 0.1337(7) 0.3472(2) 0.042(2) Uani 1 1 d . . .
H47 H 0.1289 0.0979 0.3653 0.051 Uiso 1 1 calc R . .
C48 C 0.2578(5) 0.2202(6) 0.32733(17) 0.0277(15) Uani 1 1 d . . .
O1 O 0.0758(5) 0.5084(5) 0.4613(2) 0.0631(19) Uani 1 1 d . . .
S9A S 0.06941(19) 0.3948(2) 0.47002(9) 0.0502(10) Uani 0.765(7) 1 d P A 1
S9B S 0.1559(6) 0.4224(8) 0.4804(3) 0.050(3) Uani 0.235(7) 1 d P . 2
C49 C 0.1552(10) 0.3317(11) 0.4561(4) 0.090(3) Uani 1 1 d . . .
C50 C 0.1045(10) 0.3824(10) 0.5180(4) 0.090(3) Uani 1 1 d . . .
S10 S 0.55755(16) 0.3544(2) -0.06372(9) 0.0656(8) Uani 1 1 d . . .
O2 O 0.4808(4) 0.4178(6) -0.0799(3) 0.078(3) Uani 1 1 d . . .
C51 C 0.6447(7) 0.4105(12) -0.0798(4) 0.092(3) Uani 1 1 d . . .
H51A H 0.6414 0.3945 -0.1052 0.138 Uiso 1 1 calc R . .
H51B H 0.6965 0.3824 -0.0666 0.138 Uiso 1 1 calc R . .
H51C H 0.6438 0.4852 -0.0766 0.138 Uiso 1 1 calc R . .
C52 C 0.5830(7) 0.3976(12) -0.0172(3) 0.092(3) Uani 1 1 d . . .
H52A H 0.5404 0.3724 -0.0038 0.138 Uiso 1 1 calc R . .
H52B H 0.5844 0.4728 -0.0164 0.138 Uiso 1 1 calc R . .
H52C H 0.6375 0.3703 -0.0066 0.138 Uiso 1 1 calc R . .
N9 N 0.0582(6) 0.9756(7) 0.1736(3) 0.077(2) Uani 1 1 d . . .
C53 C 0.1451(8) 0.9287(11) 0.1880(4) 0.091(3) Uani 1 1 d . . .
H53A H 0.1651 0.8910 0.1684 0.110 Uiso 1 1 calc R . .
H53B H 0.1389 0.8784 0.2068 0.110 Uiso 1 1 calc R . .
C54 C 0.2128(8) 1.0099(11) 0.2035(4) 0.090(3) Uani 1 1 d . . .
H54A H 0.2656 0.9747 0.2119 0.134 Uiso 1 1 calc R . .
H54B H 0.1945 1.0464 0.2233 0.134 Uiso 1 1 calc R . .
H54C H 0.2206 1.0592 0.1848 0.134 Uiso 1 1 calc R . .
C55 C 0.0642(8) 1.0602(11) 0.1448(3) 0.079(2) Uani 1 1 d . . .
H55A H 0.0075 1.0864 0.1360 0.095 Uiso 1 1 calc R . .
H55B H 0.0976 1.1182 0.1564 0.095 Uiso 1 1 calc R . .
C56 C 0.1021(8) 1.0254(11) 0.1135(4) 0.090(3) Uani 1 1 d . . .
H56A H 0.1036 1.0831 0.0971 0.134 Uiso 1 1 calc R . .
H56B H 0.0686 0.9696 0.1013 0.134 Uiso 1 1 calc R . .
H56C H 0.1590 1.0009 0.1217 0.134 Uiso 1 1 calc R . .
C57 C 0.0207(8) 1.0320(10) 0.2033(3) 0.079(2) Uani 1 1 d . . .
H57A H -0.0315 1.0666 0.1924 0.095 Uiso 1 1 calc R . .
H57B H 0.0603 1.0861 0.2136 0.095 Uiso 1 1 calc R . .
C58 C 0.0013(10) 0.9605(11) 0.2342(4) 0.106(3) Uani 1 1 d . . .
H58A H -0.0224 1.0017 0.2516 0.159 Uiso 1 1 calc R . .
H58B H 0.0530 0.9279 0.2458 0.159 Uiso 1 1 calc R . .
H58C H -0.0386 0.9074 0.2244 0.159 Uiso 1 1 calc R . .
C59 C 0.0040(8) 0.8847(9) 0.1575(4) 0.081(3) Uani 1 1 d . . .
H59A H 0.0050 0.8309 0.1759 0.097 Uiso 1 1 calc R . .
H59B H 0.0292 0.8552 0.1378 0.097 Uiso 1 1 calc R . .
C60 C -0.0892(7) 0.9132(9) 0.1430(3) 0.067(3) Uani 1 1 d . . .
H60A H -0.1193 0.8515 0.1334 0.101 Uiso 1 1 calc R . .
H60B H -0.0911 0.9648 0.1241 0.101 Uiso 1 1 calc R . .
H60C H -0.1153 0.9412 0.1623 0.101 Uiso 1 1 calc R . .
N10 N 0.4248(6) 0.6420(7) 0.8465(3) 0.077(2) Uani 1 1 d . . .
C61 C 0.4909(9) 0.5932(10) 0.8311(4) 0.091(3) Uani 1 1 d . . .
H61A H 0.5435 0.6256 0.8426 0.110 Uiso 1 1 calc R . .
H61B H 0.4827 0.6150 0.8058 0.110 Uiso 1 1 calc R . .
C62 C 0.5079(13) 0.4762(14) 0.8311(6) 0.151(6) Uani 1 1 d . . .
H62A H 0.5507 0.4617 0.8164 0.227 Uiso 1 1 calc R . .
H62B H 0.4565 0.4398 0.8213 0.227 Uiso 1 1 calc R . .
H62C H 0.5274 0.4530 0.8555 0.227 Uiso 1 1 calc R . .
C63 C 0.3440(8) 0.5736(10) 0.8396(4) 0.081(3) Uani 1 1 d . . .
H63A H 0.3612 0.5032 0.8476 0.097 Uiso 1 1 calc R . .
H63B H 0.3069 0.5989 0.8559 0.097 Uiso 1 1 calc R . .
C64 C 0.2925(13) 0.5630(14) 0.8048(6) 0.151(6) Uani 1 1 d . . .
H64A H 0.2455 0.5173 0.8066 0.227 Uiso 1 1 calc R . .
H64B H 0.3259 0.5338 0.7881 0.227 Uiso 1 1 calc R . .
H64C H 0.2715 0.6306 0.7963 0.227 Uiso 1 1 calc R . .
C65 C 0.4582(8) 0.6517(11) 0.8897(3) 0.079(2) Uani 1 1 d . . .
H65A H 0.4715 0.5816 0.8991 0.095 Uiso 1 1 calc R . .
H65B H 0.5109 0.6912 0.8931 0.095 Uiso 1 1 calc R . .
C66 C 0.4046(12) 0.6976(17) 0.9103(7) 0.177(10) Uani 1 1 d . . .
H66A H 0.4320 0.7007 0.9351 0.265 Uiso 1 1 calc R . .
H66B H 0.3534 0.6569 0.9086 0.265 Uiso 1 1 calc R . .
H66C H 0.3908 0.7674 0.9015 0.265 Uiso 1 1 calc R . .
C67 C 0.4001(8) 0.7477(9) 0.8361(4) 0.079(2) Uani 1 1 d . . .
H67A H 0.3542 0.7679 0.8489 0.095 Uiso 1 1 calc R . .
H67B H 0.3776 0.7481 0.8104 0.095 Uiso 1 1 calc R . .
C68 C 0.4711(11) 0.8329(11) 0.8435(4) 0.106(3) Uani 1 1 d . . .
H68A H 0.4506 0.8974 0.8320 0.159 Uiso 1 1 calc R . .
H68B H 0.5203 0.8099 0.8339 0.159 Uiso 1 1 calc R . .
H68C H 0.4860 0.8440 0.8692 0.159 Uiso 1 1 calc R . .
Na1 Na 0.14677(19) 0.6622(2) 0.47309(7) 0.0310(6) Uani 1 1 d . . .
Na2 Na 0.35487(18) 0.3277(2) -0.09179(7) 0.0316(6) Uani 1 1 d . . .
O3 O 0.4124(11) 0.4357(15) 0.7404(5) 0.062(4) Uiso 0.40 1 d P . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
S4 Hg1 S2 157.90(8) . . ?
S4 Hg1 S1 131.94(7) . . ?
S2 Hg1 S1 70.15(5) . . ?
S4 Hg1 S3 67.71(6) . . ?
S2 Hg1 S3 106.78(6) . . ?
S1 Hg1 S3 111.17(6) . . ?
C1 S1 Hg1 84.0(2) . . ?
C1 S2 Hg1 89.4(2) . . ?
C13 S3 Hg1 80.2(2) . . ?
C13 S4 Hg1 94.5(2) . . ?
C6 N1 C7 116.0(6) . . ?
C6 N1 Na1 136.7(5) . 4_575 ?
C7 N1 Na1 107.3(5) . 4_575 ?
C12 N2 C11 115.5(6) . . ?
C12 N2 Na1 106.6(4) . 4_575 ?
C11 N2 Na1 138.0(4) . 4_575 ?
C23 N3 C19 115.1(6) . . ?
C23 N3 Na1 135.9(5) . . ?
C19 N3 Na1 105.3(4) . . ?
C18 N4 C24 115.3(6) . . ?
C18 N4 Na1 138.8(5) . . ?
C24 N4 Na1 104.0(4) . . ?
C2 C1 S1 123.4(5) . . ?
C2 C1 S2 120.4(5) . . ?
S1 C1 S2 116.2(3) . . ?
C1 C2 C3 126.2(6) . . ?
C1 C2 C8 127.6(6) . . ?
C3 C2 C8 106.1(5) . . ?
C4 C3 C7 116.7(6) . . ?
C4 C3 C2 135.2(6) . . ?
C7 C3 C2 108.1(6) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 123.1(7) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N1 C7 C3 125.1(7) . . ?
N1 C7 C12 125.1(6) . . ?
C3 C7 C12 109.8(6) . . ?
C9 C8 C12 116.5(6) . . ?
C9 C8 C2 135.2(6) . . ?
C12 C8 C2 108.2(6) . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N2 C11 C10 123.5(6) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N2 C12 C7 126.4(6) . . ?
N2 C12 C8 125.9(6) . . ?
C7 C12 C8 107.8(5) . . ?
C14 C13 S3 124.1(5) . . ?
C14 C13 S4 118.3(5) . . ?
S3 C13 S4 117.6(4) . . ?
C13 C14 C15 126.4(6) . . ?
C13 C14 C20 128.0(6) . . ?
C15 C14 C20 105.6(5) . . ?
C16 C15 C24 117.4(6) . . ?
C16 C15 C14 133.9(6) . . ?
C24 C15 C14 108.6(6) . . ?
C17 C16 C15 117.7(6) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N4 C18 C17 124.0(6) . . ?
N4 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N3 C19 C20 126.2(6) . . ?
N3 C19 C24 125.0(6) . . ?
C20 C19 C24 108.8(6) . . ?
N3 C19 Na1 49.9(4) . . ?
C20 C19 Na1 165.6(5) . . ?
C24 C19 Na1 76.8(4) . . ?
C21 C20 C19 116.2(6) . . ?
C21 C20 C14 135.4(6) . . ?
C19 C20 C14 108.4(6) . . ?
C20 C21 C22 118.4(6) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
N3 C23 C22 123.9(7) . . ?
N3 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N4 C24 C15 125.2(6) . . ?
N4 C24 C19 126.2(6) . . ?
C15 C24 C19 108.6(6) . . ?
N4 C24 Na1 50.7(3) . . ?
C15 C24 Na1 168.0(5) . . ?
C19 C24 Na1 76.5(4) . . ?
S5 Hg2 S8 148.93(7) . . ?
S5 Hg2 S7 139.88(7) . . ?
S8 Hg2 S7 69.88(6) . . ?
S5 Hg2 S6 66.89(6) . . ?
S8 Hg2 S6 125.80(6) . . ?
S7 Hg2 S6 100.88(6) . . ?
C25 S5 Hg2 95.2(2) . . ?
C25 S6 Hg2 80.8(2) . . ?
C37 S7 Hg2 86.1(2) . . ?
C37 S8 Hg2 88.7(2) . . ?
C30 N5 C31 116.0(5) . . ?
C30 N5 Na2 135.3(4) . . ?
C31 N5 Na2 108.6(4) . . ?
C35 N6 C36 115.7(6) . . ?
C35 N6 Na2 139.3(5) . . ?
C36 N6 Na2 105.0(4) . . ?
C43 N8 C42 115.4(6) . . ?
C43 N8 Na2 110.3(4) . 4_566 ?
C42 N8 Na2 134.1(5) . 4_566 ?
C47 N7 C48 115.1(6) . . ?
C47 N7 Na2 138.7(5) . 4_566 ?
C48 N7 Na2 106.1(5) . 4_566 ?
C26 C25 S6 124.0(5) . . ?
C26 C25 S5 119.7(5) . . ?
S6 C25 S5 116.3(4) . . ?
C25 C26 C32 126.8(6) . . ?
C25 C26 C27 127.4(6) . . ?
C32 C26 C27 105.8(5) . . ?
C28 C27 C31 116.4(6) . . ?
C28 C27 C26 135.0(6) . . ?
C31 C27 C26 108.5(6) . . ?
C29 C28 C27 117.9(6) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
N5 C30 C29 122.7(6) . . ?
N5 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N5 C31 C27 126.0(6) . . ?
N5 C31 C36 125.4(6) . . ?
C27 C31 C36 108.6(5) . . ?
C33 C32 C36 115.3(6) . . ?
C33 C32 C26 135.7(6) . . ?
C36 C32 C26 109.0(6) . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N6 C35 C34 123.8(7) . . ?
N6 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
N6 C36 C32 126.2(6) . . ?
N6 C36 C31 125.9(6) . . ?
C32 C36 C31 107.9(5) . . ?
C38 C37 S7 123.9(5) . . ?
C38 C37 S8 121.6(5) . . ?
S7 C37 S8 114.5(3) . . ?
C37 C38 C44 128.3(6) . . ?
C37 C38 C39 126.0(6) . . ?
C44 C38 C39 105.7(5) . . ?
C40 C39 C43 115.8(6) . . ?
C40 C39 C38 135.3(6) . . ?
C43 C39 C38 109.0(6) . . ?
C41 C40 C39 117.4(6) . . ?
C41 C40 H40 121.3 . . ?
C39 C40 H40 121.3 . . ?
C42 C41 C40 122.3(7) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
N8 C42 C41 122.9(7) . . ?
N8 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
N8 C43 C39 126.2(6) . . ?
N8 C43 C48 125.4(6) . . ?
C39 C43 C48 108.3(6) . . ?
C45 C44 C48 115.4(6) . . ?
C45 C44 C38 136.0(6) . . ?
C48 C44 C38 108.6(6) . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 119.8(7) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N7 C47 C46 123.5(7) . . ?
N7 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
N7 C48 C44 126.8(7) . . ?
N7 C48 C43 124.9(6) . . ?
C44 C48 C43 108.3(6) . . ?
S9A O1 S9B 51.1(4) . . ?
S9A O1 Na1 147.7(5) . . ?
S9B O1 Na1 98.9(5) . . ?
O1 S9A C49 107.4(6) . . ?
O1 S9A C50 106.4(6) . . ?
C49 S9A C50 97.2(6) . . ?
C49 S9B O1 108.1(9) . . ?
C49 S9B C50 107.3(9) . . ?
O1 S9B C50 95.8(7) . . ?
C49 S9B Na1 137.2(7) . . ?
O1 S9B Na1 46.9(3) . . ?
C50 S9B Na1 109.2(6) . . ?
S9B C49 S9A 51.5(6) . . ?
S9A C50 S9B 46.2(5) . . ?
O2 S10 C51 106.2(6) . . ?
O2 S10 C52 105.3(6) . . ?
C51 S10 C52 98.1(5) . . ?
O2 S10 Na2 39.4(3) . . ?
C51 S10 Na2 137.2(5) . . ?
C52 S10 Na2 113.5(4) . . ?
S10 O2 Na2 115.9(4) . . ?
S10 C51 H51A 109.5 . . ?
S10 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
S10 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S10 C52 H52A 109.5 . . ?
S10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
S10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C59 N9 C57 112.7(10) . . ?
C59 N9 C53 105.5(9) . . ?
C57 N9 C53 111.7(10) . . ?
C59 N9 C55 110.9(10) . . ?
C57 N9 C55 104.8(9) . . ?
C53 N9 C55 111.3(10) . . ?
N9 C53 C54 114.3(11) . . ?
N9 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
N9 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N9 115.2(11) . . ?
C56 C55 H55A 108.5 . . ?
N9 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
N9 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 C58 114.6(10) . . ?
N9 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
N9 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 C60 114.6(9) . . ?
N9 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
N9 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 N10 C67 119.3(11) . . ?
C61 N10 C63 109.8(10) . . ?
C67 N10 C63 107.5(9) . . ?
C61 N10 C65 106.9(10) . . ?
C67 N10 C65 103.2(9) . . ?
C63 N10 C65 109.8(10) . . ?
N10 C61 C62 125.0(14) . . ?
N10 C61 H61A 106.1 . . ?
C62 C61 H61A 106.1 . . ?
N10 C61 H61B 106.1 . . ?
C62 C61 H61B 106.1 . . ?
H61A C61 H61B 106.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N10 123.1(13) . . ?
C64 C63 H63A 106.5 . . ?
N10 C63 H63A 106.5 . . ?
C64 C63 H63B 106.5 . . ?
N10 C63 H63B 106.5 . . ?
H63A C63 H63B 106.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N10 117.3(14) . . ?
C66 C65 H65A 108.0 . . ?
N10 C65 H65A 108.0 . . ?
C66 C65 H65B 108.0 . . ?
N10 C65 H65B 108.0 . . ?
H65A C65 H65B 107.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N10 C67 C68 116.5(11) . . ?
N10 C67 H67A 108.2 . . ?
C68 C67 H67A 108.2 . . ?
N10 C67 H67B 108.2 . . ?
C68 C67 H67B 108.2 . . ?
H67A C67 H67B 107.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 Na1 N3 90.8(3) . . ?
O1 Na1 N1 103.7(3) . 4_576 ?
N3 Na1 N1 99.5(2) . 4_576 ?
O1 Na1 N4 104.7(2) . . ?
N3 Na1 N4 75.4(2) . . ?
N1 Na1 N4 151.1(2) 4_576 . ?
O1 Na1 N2 113.0(3) . 4_576 ?
N3 Na1 N2 156.1(3) . 4_576 ?
N1 Na1 N2 74.7(2) 4_576 4_576 ?
N4 Na1 N2 98.4(2) . 4_576 ?
O1 Na1 S9B 34.2(3) . . ?
N3 Na1 S9B 75.9(3) . . ?
N1 Na1 S9B 76.1(3) 4_576 . ?
N4 Na1 S9B 127.9(3) . . ?
N2 Na1 S9B 123.3(3) 4_576 . ?
O1 Na1 C19 90.1(2) . . ?
N3 Na1 C19 24.81(18) . . ?
N1 Na1 C19 123.6(2) 4_576 . ?
N4 Na1 C19 51.78(18) . . ?
N2 Na1 C19 147.3(2) 4_576 . ?
S9B Na1 C19 88.9(3) . . ?
O1 Na1 C24 95.8(2) . . ?
N3 Na1 C24 51.13(19) . . ?
N1 Na1 C24 145.2(2) 4_576 . ?
N4 Na1 C24 25.30(18) . . ?
N2 Na1 C24 123.4(2) 4_576 . ?
S9B Na1 C24 108.1(3) . . ?
C19 Na1 C24 26.76(18) . . ?
O2 Na2 N5 97.1(3) . . ?
O2 Na2 N8 91.9(3) . 4_565 ?
N5 Na2 N8 169.2(2) . 4_565 ?
O2 Na2 N6 87.4(3) . . ?
N5 Na2 N6 74.3(2) . . ?
N8 Na2 N6 112.2(2) 4_565 . ?
O2 Na2 N7 133.2(3) . 4_565 ?
N5 Na2 N7 96.3(2) . 4_565 ?
N8 Na2 N7 73.1(2) 4_565 4_565 ?
N6 Na2 N7 139.4(2) . 4_565 ?
O2 Na2 S10 24.7(2) . . ?
N5 Na2 S10 107.13(16) . . ?
N8 Na2 S10 83.52(17) 4_565 . ?
N6 Na2 S10 69.46(16) . . ?
N7 Na2 S10 148.20(18) 4_565 . ?
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
Hg1 S4 2.3984(17) . ?
Hg1 S2 2.4769(17) . ?
Hg1 S1 2.6609(18) . ?
Hg1 S3 2.8640(19) . ?
S1 C1 1.729(7) . ?
S2 C1 1.753(7) . ?
S3 C13 1.710(7) . ?
S4 C13 1.747(7) . ?
N1 C6 1.339(10) . ?
N1 C7 1.358(8) . ?
N1 Na1 2.458(6) 4_575 ?
N2 C12 1.330(8) . ?
N2 C11 1.332(9) . ?
N2 Na1 2.491(6) 4_575 ?
N3 C23 1.341(10) . ?
N3 C19 1.344(8) . ?
N3 Na1 2.449(7) . ?
N4 C18 1.335(9) . ?
N4 C24 1.362(8) . ?
N4 Na1 2.468(6) . ?
C1 C2 1.403(8) . ?
C2 C3 1.468(9) . ?
C2 C8 1.469(9) . ?
C3 C4 1.396(10) . ?
C3 C7 1.411(9) . ?
C4 C5 1.381(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.432(10) . ?
C8 C9 1.385(10) . ?
C8 C12 1.434(9) . ?
C9 C10 1.382(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.410(8) . ?
C14 C15 1.465(9) . ?
C14 C20 1.475(9) . ?
C15 C16 1.401(10) . ?
C15 C24 1.424(8) . ?
C16 C17 1.393(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.421(9) . ?
C19 C24 1.430(10) . ?
C19 Na1 3.089(7) . ?
C20 C21 1.387(10) . ?
C21 C22 1.402(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 Na1 3.093(7) . ?
Hg2 S5 2.4139(17) . ?
Hg2 S8 2.5128(16) . ?
Hg2 S7 2.6144(18) . ?
Hg2 S6 2.881(2) . ?
S5 C25 1.751(7) . ?
S6 C25 1.715(7) . ?
S7 C37 1.731(6) . ?
S8 C37 1.762(7) . ?
N5 C30 1.331(9) . ?
N5 C31 1.347(8) . ?
N5 Na2 2.429(6) . ?
N6 C35 1.332(10) . ?
N6 C36 1.343(8) . ?
N6 Na2 2.546(6) . ?
N8 C43 1.341(9) . ?
N8 C42 1.345(10) . ?
N8 Na2 2.433(6) 4_566 ?
N7 C47 1.333(10) . ?
N7 C48 1.339(8) . ?
N7 Na2 2.578(7) 4_566 ?
C25 C26 1.417(8) . ?
C26 C32 1.444(9) . ?
C26 C27 1.470(9) . ?
C27 C28 1.401(9) . ?
C27 C31 1.409(9) . ?
C28 C29 1.384(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.439(10) . ?
C32 C33 1.397(10) . ?
C32 C36 1.422(9) . ?
C33 C34 1.385(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.386(8) . ?
C38 C44 1.464(8) . ?
C38 C39 1.472(9) . ?
C39 C40 1.398(10) . ?
C39 C43 1.420(8) . ?
C40 C41 1.392(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.351(11) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.444(10) . ?
C44 C45 1.394(10) . ?
C44 C48 1.433(9) . ?
C45 C46 1.378(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.418(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
O1 S9A 1.492(7) . ?
O1 S9B 1.745(12) . ?
O1 Na1 2.270(7) . ?
S9A C49 1.737(14) . ?
S9A C50 1.794(14) . ?
S9B C49 1.468(18) . ?
S9B C50 1.811(17) . ?
S9B Na1 3.069(11) . ?
S10 O2 1.507(8) . ?
S10 C51 1.753(12) . ?
S10 C52 1.803(11) . ?
S10 Na2 3.247(4) . ?
O2 Na2 2.292(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N9 C59 1.509(15) . ?
N9 C57 1.523(15) . ?
N9 C53 1.523(15) . ?
N9 C55 1.536(16) . ?
C53 C54 1.538(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.468(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.540(18) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.539(15) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N10 C61 1.423(16) . ?
N10 C67 1.438(14) . ?
N10 C63 1.542(15) . ?
N10 C65 1.618(16) . ?
C61 C62 1.52(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.42(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.37(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.560(18) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
Na1 N1 2.458(6) 4_576 ?
Na1 N2 2.491(6) 4_576 ?
Na2 N8 2.433(6) 4_565 ?
Na2 N7 2.578(7) 4_565 ?
