#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332428
loop_
_publ_author_name
'Baudron, Stéphane A.'
'Hosseini, Mir Wais'
_publ_section_title
;
 Sequential Generation of One-Dimensional Networks Based on a
 Differentiated Bischelate-Type Ligand Bearing Both 4,5-Diazafluorene and
 Dithiolene Units
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5260
_journal_page_last               5262
_journal_paper_doi               10.1021/ic0603510
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C38 H42 HG N4 NA2 O5 S13'
_chemical_formula_sum            'C38 H42 Hg N4 Na2 O5 S13'
_chemical_formula_weight         1298.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 129.5640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4856(8)
_cell_length_b                   14.2965(4)
_cell_length_c                   17.7647(10)
_cell_measurement_reflns_used    7597
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.70
_cell_volume                     4989.9(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27477
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_T_max  0.7323
_exptl_absorpt_correction_T_min  0.5406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         11132
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0321
_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)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                8717
_reflns_number_total             11132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0603510sup1.cif
_cod_data_source_block           e501b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'Cc   '
_cod_database_code               4332428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
C1 C 0.5296(4) 0.3536(6) 1.0057(5) 0.0182(17) Uani 1 1 d . . .
C2 C 0.5625(5) 0.4203(6) 0.9966(6) 0.0224(19) Uani 1 1 d . . .
C3 C 0.4533(5) 0.3826(6) 0.8159(7) 0.025(2) Uani 1 1 d . . .
C4 C 0.4038(5) 0.3792(5) 0.7155(7) 0.023(2) Uani 1 1 d . . .
C5 C 0.3467(4) 0.3146(6) 0.6601(6) 0.0221(18) Uani 1 1 d . . .
C6 C 0.3218(4) 0.2437(6) 0.6833(6) 0.030(2) Uani 1 1 d . . .
H6 H 0.3425 0.2309 0.7481 0.036 Uiso 1 1 calc R . .
C7 C 0.2656(4) 0.1922(6) 0.6086(6) 0.0277(19) Uani 1 1 d . . .
H7 H 0.2485 0.1443 0.6229 0.033 Uiso 1 1 calc R . .
C8 C 0.2352(4) 0.2136(6) 0.5114(6) 0.0273(19) Uani 1 1 d . . .
H8 H 0.1984 0.1772 0.4626 0.033 Uiso 1 1 calc R . .
C9 C 0.3094(4) 0.3296(6) 0.5583(5) 0.0194(17) Uani 1 1 d . . .
C10 C 0.3991(4) 0.4362(6) 0.6437(5) 0.0197(17) Uani 1 1 d . . .
C11 C 0.4368(4) 0.5086(6) 0.6486(6) 0.0258(19) Uani 1 1 d . . .
H11 H 0.4762 0.5290 0.7086 0.031 Uiso 1 1 calc R . .
C12 C 0.4152(4) 0.5501(6) 0.5632(6) 0.030(2) Uani 1 1 d . . .
H12 H 0.4396 0.5999 0.5654 0.036 Uiso 1 1 calc R . .
C13 C 0.3562(4) 0.5177(6) 0.4726(6) 0.030(2) Uani 1 1 d . . .
H13 H 0.3425 0.5469 0.4158 0.036 Uiso 1 1 calc R . .
C14 C 0.3406(4) 0.4085(5) 0.5486(6) 0.0187(18) Uani 1 1 d . . .
C15 C -0.2400(4) 0.4158(6) -0.5378(6) 0.0175(18) Uani 1 1 d . . .
C16 C -0.2055(4) 0.3540(7) -0.5487(6) 0.0239(19) Uani 1 1 d . . .
C17 C -0.1265(4) 0.3803(5) -0.3584(6) 0.0174(18) Uani 1 1 d . . .
C18 C -0.0745(4) 0.3773(6) -0.2581(6) 0.0205(18) Uani 1 1 d . . .
C19 C -0.0170(4) 0.3133(6) -0.2058(5) 0.0193(17) Uani 1 1 d . . .
C20 C 0.0052(4) 0.2430(5) -0.2325(6) 0.0208(17) Uani 1 1 d . . .
H20 H -0.0183 0.2280 -0.2978 0.025 Uiso 1 1 calc R . .
C21 C 0.0642(4) 0.1953(6) -0.1582(6) 0.0255(18) Uani 1 1 d . . .
H21 H 0.0811 0.1481 -0.1737 0.031 Uiso 1 1 calc R . .
C22 C 0.0977(4) 0.2179(6) -0.0618(6) 0.0245(18) Uani 1 1 d . . .
H22 H 0.1355 0.1823 -0.0141 0.029 Uiso 1 1 calc R . .
C23 C 0.0231(4) 0.3338(6) -0.1040(5) 0.0204(17) Uani 1 1 d . . .
C24 C -0.0666(4) 0.4380(6) -0.1854(6) 0.0204(17) Uani 1 1 d . . .
C25 C -0.1017(4) 0.5149(6) -0.1901(6) 0.027(2) Uani 1 1 d . . .
H25 H -0.1399 0.5384 -0.2495 0.032 Uiso 1 1 calc R . .
C26 C -0.0766(4) 0.5556(6) -0.1007(6) 0.0277(19) Uani 1 1 d . . .
H26 H -0.0989 0.6066 -0.1000 0.033 Uiso 1 1 calc R . .
C27 C -0.0197(4) 0.5206(6) -0.0151(5) 0.0258(19) Uani 1 1 d . . .
H27 H -0.0051 0.5496 0.0423 0.031 Uiso 1 1 calc R . .
C28 C -0.0073(4) 0.4094(6) -0.0920(6) 0.0223(19) Uani 1 1 d . . .
C29 C 0.3752(5) 0.1063(6) 0.5222(8) 0.057(3) Uani 1 1 d . . .
H29A H 0.4166 0.1306 0.5810 0.085 Uiso 1 1 calc R . .
H29B H 0.3780 0.0394 0.5218 0.085 Uiso 1 1 calc R . .
H29C H 0.3376 0.1236 0.5195 0.085 Uiso 1 1 calc R . .
C30 C 0.2858(4) 0.1001(6) 0.3254(7) 0.055(3) Uani 1 1 d . . .
H30A H 0.2720 0.1192 0.2633 0.083 Uiso 1 1 calc R . .
H30B H 0.2517 0.1182 0.3300 0.083 Uiso 1 1 calc R . .
H30C H 0.2913 0.0334 0.3315 0.083 Uiso 1 1 calc R . .
C31 C 0.1637(6) 0.6072(6) 0.3428(9) 0.066(3) Uani 1 1 d . A .
H31A H 0.2111 0.6170 0.3759 0.099 Uiso 1 1 calc R . .
H31B H 0.1525 0.6338 0.3806 0.099 Uiso 1 1 calc R . .
H31C H 0.1369 0.6368 0.2798 0.099 Uiso 1 1 calc R . .
C32 C 0.0598(5) 0.4958(7) 0.2688(7) 0.065(3) Uani 1 1 d . A .
H32A H 0.0413 0.4338 0.2552 0.097 Uiso 1 1 calc R . .
H32B H 0.0371 0.5295 0.2087 0.097 Uiso 1 1 calc R . .
H32C H 0.0532 0.5276 0.3098 0.097 Uiso 1 1 calc R . .
C33 C 0.0532(5) 0.2181(8) 0.2334(7) 0.068(2) Uani 1 1 d . . .
C34 C 0.0232(5) 0.1610(8) 0.0659(7) 0.068(2) Uani 1 1 d . . .
C35 C 0.3785(5) 0.3838(8) 0.2984(7) 0.064(2) Uani 1 1 d . . .
C36 C 0.2838(5) 0.3524(9) 0.1044(7) 0.064(2) Uani 1 1 d . . .
C37 C 0.1946(7) 0.6034(8) 0.1634(9) 0.082(4) Uani 1 1 d . . .
H37A H 0.2346 0.5680 0.2123 0.123 Uiso 1 1 calc R . .
H37B H 0.1572 0.5825 0.1597 0.123 Uiso 1 1 calc R . .
H37C H 0.2028 0.6685 0.1805 0.123 Uiso 1 1 calc R . .
C38 C 0.1000(5) 0.6584(6) -0.0288(8) 0.062(3) Uani 1 1 d . . .
H38A H 0.0837 0.6550 -0.0946 0.093 Uiso 1 1 calc R . .
H38B H 0.1110 0.7221 -0.0067 0.093 Uiso 1 1 calc R . .
H38C H 0.0654 0.6362 -0.0267 0.093 Uiso 1 1 calc R . .
N1 N 0.2549(3) 0.2813(5) 0.4845(5) 0.0232(15) Uani 1 1 d . . .
N2 N 0.3192(4) 0.4464(5) 0.4652(5) 0.0268(16) Uani 1 1 d . . .
N3 N 0.0796(3) 0.2868(5) -0.0326(4) 0.0239(15) Uani 1 1 d . . .
N4 N 0.0164(3) 0.4491(5) -0.0066(5) 0.0247(16) Uani 1 1 d . . .
O1 O 0.3462(3) 0.2545(3) 0.4169(4) 0.0359(12) Uani 1 1 d . . .
O2 O 0.1523(3) 0.4532(4) 0.2538(4) 0.0422(14) Uani 1 1 d . A .
O3 O 0.1393(3) 0.2461(4) 0.2045(3) 0.0462(15) Uani 1 1 d . . .
O4 O 0.2502(3) 0.3638(5) 0.2166(4) 0.0465(15) Uani 1 1 d . . .
O5 O 0.1486(3) 0.4881(4) 0.0221(4) 0.0401(13) Uani 1 1 d . . .
Na1 Na 0.13324(13) 0.38359(19) 0.11549(18) 0.0291(6) Uani 1 1 d . A .
Na2 Na 0.24020(13) 0.33026(18) 0.33555(17) 0.0249(6) Uani 1 1 d . A .
S1 S 0.55319(11) 0.29695(16) 1.11089(14) 0.0248(5) Uani 1 1 d . . .
S2 S 0.63917(11) 0.47692(16) 1.08689(14) 0.0263(5) Uani 1 1 d . . .
S3 S 0.45315(11) 0.31300(16) 0.89621(14) 0.0251(5) Uani 1 1 d . . .
S4 S 0.52378(11) 0.45607(17) 0.87690(15) 0.0259(5) Uani 1 1 d . . .
S5 S -0.22653(11) 0.30583(16) -0.65613(14) 0.0265(5) Uani 1 1 d . . .
S6 S -0.31644(11) 0.47365(16) -0.62567(14) 0.0253(5) Uani 1 1 d . . .
S7 S -0.12576(10) 0.31706(15) -0.44175(14) 0.0229(5) Uani 1 1 d . . .
S8 S -0.20078(11) 0.44560(16) -0.41601(14) 0.0241(5) Uani 1 1 d . . .
S9 S 0.36271(9) 0.15355(13) 0.41844(14) 0.0321(4) Uani 1 1 d . . .
S10 S 0.14668(10) 0.48918(14) 0.32832(13) 0.0374(5) Uani 1 1 d . . .
S11A S 0.09488(12) 0.16905(17) 0.19323(17) 0.0347(6) Uani 0.769(4) 1 d P A 1
S11B S 0.0616(4) 0.2463(6) 0.1609(6) 0.0347(6) Uani 0.231(4) 1 d P A 2
S12A S 0.30400(12) 0.31686(18) 0.21657(17) 0.0371(8) Uani 0.816(6) 1 d P A 3
S12B S 0.2980(5) 0.4119(8) 0.2032(7) 0.036(4) Uani 0.184(6) 1 d P A 4
S13 S 0.17452(11) 0.58732(14) 0.04879(15) 0.0366(5) Uani 1 1 d . A .
Hg1 Hg -0.33968(2) 0.393576(16) -0.77073(2) 0.02940(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 S1 129.7(7) . .
C2 C1 S3 115.9(6) . .
S1 C1 S3 114.4(5) . .
C1 C2 S2 129.5(7) . .
C1 C2 S4 116.1(7) . .
S2 C2 S4 114.5(5) . .
C4 C3 S4 123.9(7) . .
C4 C3 S3 124.2(7) . .
S4 C3 S3 112.0(5) . .
C3 C4 C10 127.7(8) . .
C3 C4 C5 126.3(8) . .
C10 C4 C5 105.9(7) . .
C6 C5 C9 115.1(8) . .
C6 C5 C4 135.4(8) . .
C9 C5 C4 109.5(7) . .
C5 C6 C7 119.5(8) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C7 C8 118.9(8) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
N1 C8 C7 124.7(8) . .
N1 C8 H8 117.7 . .
C7 C8 H8 117.7 . .
N1 C9 C5 126.9(7) . .
N1 C9 C14 126.0(7) . .
C5 C9 C14 107.1(7) . .
C11 C10 C14 116.5(7) . .
C11 C10 C4 134.5(8) . .
C14 C10 C4 109.0(7) . .
C12 C11 C10 118.8(8) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 120.3(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
N2 C13 C12 122.4(7) . .
N2 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
N2 C14 C10 126.0(7) . .
N2 C14 C9 125.7(7) . .
C10 C14 C9 108.3(7) . .
N2 C14 Na2 49.9(4) . .
C10 C14 Na2 165.2(6) . .
C9 C14 Na2 77.2(4) . .
C16 C15 S6 130.0(6) . .
C16 C15 S8 115.1(6) . .
S6 C15 S8 114.8(5) . .
C15 C16 S5 129.6(7) . .
C15 C16 S7 116.9(6) . .
S5 C16 S7 113.4(5) . .
C18 C17 S8 124.3(7) . .
C18 C17 S7 123.7(7) . .
S8 C17 S7 112.0(5) . .
C17 C18 C19 126.2(8) . .
C17 C18 C24 126.7(8) . .
C19 C18 C24 107.1(7) . .
C20 C19 C23 117.7(7) . .
C20 C19 C18 135.0(7) . .
C23 C19 C18 107.4(7) . .
C19 C20 C21 117.7(7) . .
C19 C20 H20 121.2 . .
C21 C20 H20 121.2 . .
C22 C21 C20 120.1(8) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
N3 C22 C21 124.5(7) . .
N3 C22 H22 117.8 . .
C21 C22 H22 117.8 . .
N3 C23 C28 126.6(7) . .
N3 C23 C19 124.4(7) . .
C28 C23 C19 109.0(7) . .
N3 C23 Na1 50.3(4) . .
C28 C23 Na1 77.3(5) . .
C19 C23 Na1 168.8(5) . .
C25 C24 C28 117.8(8) . .
C25 C24 C18 134.3(8) . .
C28 C24 C18 107.9(7) . .
C24 C25 C26 116.6(8) . .
C24 C25 H25 121.7 . .
C26 C25 H25 121.7 . .
C27 C26 C25 120.3(8) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
N4 C27 C26 125.5(7) . .
N4 C27 H27 117.3 . .
C26 C27 H27 117.3 . .
N4 C28 C24 125.1(8) . .
N4 C28 C23 126.2(8) . .
C24 C28 C23 108.7(7) . .
N4 C28 Na1 50.6(4) . .
C24 C28 Na1 169.3(6) . .
C23 C28 Na1 76.3(5) . .
S9 C29 H29A 109.5 . .
S9 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
S9 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
S9 C30 H30A 109.5 . .
S9 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
S9 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S10 C31 H31A 109.5 . .
S10 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S10 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
S10 C32 H32A 109.5 . .
S10 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
S10 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
S11B C33 S11A 45.6(4) . .
S11B C34 S11A 42.1(3) . .
S12B C35 S12A 46.9(5) . .
S12B C36 S12A 45.4(4) . .
S13 C37 H37A 109.5 . .
S13 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
S13 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
S13 C38 H38A 109.5 . .
S13 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
S13 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C8 N1 C9 114.9(7) . .
C8 N1 Na2 138.6(5) . .
C9 N1 Na2 104.5(5) . .
C14 N2 C13 116.1(7) . .
C14 N2 Na2 106.0(5) . .
C13 N2 Na2 134.7(5) . .
C22 N3 C23 115.6(6) . .
C22 N3 Na1 137.5(5) . .
C23 N3 Na1 105.0(5) . .
C27 N4 C28 114.7(7) . .
C27 N4 Na1 138.6(5) . .
C28 N4 Na1 104.6(5) . .
S9 O1 Na2 130.6(3) . .
S10 O2 Na1 165.9(4) . .
S10 O2 Na2 106.5(3) . .
Na1 O2 Na2 79.78(17) . .
S11A O3 S11B 48.7(3) . .
S11A O3 Na2 138.0(3) . .
S11B O3 Na2 133.8(5) . .
S11A O3 Na1 140.1(3) . .
S11B O3 Na1 97.7(4) . .
Na2 O3 Na1 79.33(18) . .
S12A O4 S12B 53.1(4) . .
S12A O4 Na1 139.9(4) . .
S12B O4 Na1 125.3(5) . .
S12A O4 Na2 121.8(3) . .
S12B O4 Na2 141.5(5) . .
Na1 O4 Na2 84.17(19) . .
S13 O5 Na1 126.1(3) . .
O4 Na1 O2 86.3(2) . .
O4 Na1 O5 85.3(2) . .
O2 Na1 O5 115.3(2) . .
O4 Na1 O3 83.1(2) . .
O2 Na1 O3 77.6(2) . .
O5 Na1 O3 162.1(2) . .
O4 Na1 N3 108.8(2) . .
O2 Na1 N3 159.5(2) . .
O5 Na1 N3 80.7(2) . .
O3 Na1 N3 90.1(2) . .
O4 Na1 N4 162.5(3) . .
O2 Na1 N4 94.9(2) . .
O5 Na1 N4 78.3(2) . .
O3 Na1 N4 114.2(2) . .
N3 Na1 N4 74.9(2) . .
O4 Na1 C23 129.2(2) . .
O2 Na1 C23 144.4(2) . .
O5 Na1 C23 72.2(2) . .
O3 Na1 C23 105.1(2) . .
N3 Na1 C23 24.7(2) . .
N4 Na1 C23 51.0(2) . .
O4 Na1 S11B 113.5(2) . .
O2 Na1 S11B 76.5(2) . .
O5 Na1 S11B 159.2(2) . .
O3 Na1 S11B 30.6(2) . .
N3 Na1 S11B 84.6(2) . .
N4 Na1 S11B 83.7(2) . .
C23 Na1 S11B 88.3(2) . .
O4 Na1 Na2 48.12(14) . .
O2 Na1 Na2 51.08(14) . .
O5 Na1 Na2 127.67(17) . .
O3 Na1 Na2 49.69(12) . .
N3 Na1 Na2 130.25(18) . .
N4 Na1 Na2 142.07(19) . .
C23 Na1 Na2 152.54(18) . .
S11B Na1 Na2 73.13(16) . .
O4 Na1 C28 150.7(2) . .
O2 Na1 C28 119.5(2) . .
O5 Na1 C28 71.6(2) . .
O3 Na1 C28 114.1(2) . .
N3 Na1 C28 50.9(2) . .
N4 Na1 C28 24.7(2) . .
C23 Na1 C28 26.4(2) . .
S11B Na1 C28 87.7(2) . .
Na2 Na1 C28 159.94(19) . .
O4 Na2 O1 84.58(19) . .
O4 Na2 O3 83.8(2) . .
O1 Na2 O3 117.4(2) . .
O4 Na2 O2 84.4(2) . .
O1 Na2 O2 160.6(2) . .
O3 Na2 O2 77.2(2) . .
O4 Na2 N2 102.1(2) . .
O1 Na2 N2 78.7(2) . .
O3 Na2 N2 163.5(3) . .
O2 Na2 N2 88.0(2) . .
O4 Na2 N1 167.8(2) . .
O1 Na2 N1 83.3(2) . .
O3 Na2 N1 103.2(2) . .
O2 Na2 N1 106.7(2) . .
N2 Na2 N1 73.9(2) . .
O4 Na2 Na1 47.70(14) . .
O1 Na2 Na1 128.64(17) . .
O3 Na2 Na1 50.98(14) . .
O2 Na2 Na1 49.14(12) . .
N2 Na2 Na1 122.86(19) . .
N1 Na2 Na1 144.08(18) . .
O4 Na2 C14 123.1(2) . .
O1 Na2 C14 71.9(2) . .
O3 Na2 C14 153.0(2) . .
O2 Na2 C14 101.2(2) . .
N2 Na2 C14 24.0(2) . .
N1 Na2 C14 50.9(2) . .
Na1 Na2 C14 144.86(18) . .
O4 Na2 S10 108.82(17) . .
O1 Na2 S10 150.74(16) . .
O3 Na2 S10 90.40(17) . .
O2 Na2 S10 26.58(12) . .
N2 Na2 S10 73.14(17) . .
N1 Na2 S10 81.37(17) . .
Na1 Na2 S10 75.22(8) . .
C14 Na2 S10 79.10(16) . .
C1 S1 Hg1 95.1(3) . 1_657
C2 S2 Hg1 95.8(3) . 1_657
C3 S3 C1 98.0(4) . .
C3 S4 C2 98.0(5) . .
C16 S5 Hg1 94.7(3) . .
C15 S6 Hg1 95.7(3) . .
C17 S7 C16 97.6(4) . .
C17 S8 C15 98.4(4) . .
O1 S9 C30 105.8(4) . .
O1 S9 C29 104.3(4) . .
C30 S9 C29 99.6(5) . .
O2 S10 C31 108.0(4) . .
O2 S10 C32 106.2(4) . .
C31 S10 C32 98.0(5) . .
O2 S10 Na2 46.9(2) . .
C31 S10 Na2 125.0(4) . .
C32 S10 Na2 132.8(3) . .
O3 S11A C33 104.7(4) . .
O3 S11A C34 107.0(4) . .
C33 S11A C34 98.3(5) . .
C33 S11B O3 113.3(6) . .
C33 S11B C34 109.8(7) . .
O3 S11B C34 102.7(6) . .
C33 S11B Na1 145.6(6) . .
O3 S11B Na1 51.6(3) . .
C34 S11B Na1 104.2(5) . .
O4 S12A C35 104.9(4) . .
O4 S12A C36 104.8(4) . .
C35 S12A C36 99.2(5) . .
O4 S12B C35 108.5(7) . .
O4 S12B C36 104.8(7) . .
C35 S12B C36 103.3(7) . .
O5 S13 C37 103.4(4) . .
O5 S13 C38 104.7(4) . .
C37 S13 C38 101.5(6) . .
S6 Hg1 S2 124.82(5) . 1_453
S6 Hg1 S1 121.41(7) . 1_453
S2 Hg1 S1 89.78(7) 1_453 1_453
S6 Hg1 S5 89.85(7) . .
S2 Hg1 S5 116.21(7) 1_453 .
S1 Hg1 S5 117.61(5) 1_453 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.346(13) .
C1 S1 1.754(8) .
C1 S3 1.758(8) .
C2 S2 1.747(9) .
C2 S4 1.756(9) .
C3 C4 1.381(13) .
C3 S4 1.740(9) .
C3 S3 1.742(9) .
C4 C10 1.452(12) .
C4 C5 1.454(12) .
C5 C6 1.389(12) .
C5 C9 1.426(10) .
C6 C7 1.390(12) .
C6 H6 0.9300 .
C7 C8 1.404(11) .
C7 H7 0.9300 .
C8 N1 1.314(10) .
C8 H8 0.9300 .
C9 N1 1.343(10) .
C9 C14 1.451(11) .
C10 C11 1.377(11) .
C10 C14 1.423(11) .
C11 C12 1.376(11) .
C11 H11 0.9300 .
C12 C13 1.408(11) .
C12 H12 0.9300 .
C13 N2 1.338(11) .
C13 H13 0.9300 .
C14 N2 1.326(10) .
C14 Na2 3.129(8) .
C15 C16 1.344(13) .
C15 S6 1.744(9) .
C15 S8 1.763(8) .
C16 S5 1.760(9) .
C16 S7 1.761(9) .
C17 C18 1.387(13) .
C17 S8 1.742(9) .
C17 S7 1.746(9) .
C18 C19 1.453(11) .
C18 C24 1.461(12) .
C19 C20 1.378(11) .
C19 C23 1.429(10) .
C20 C21 1.393(11) .
C20 H20 0.9300 .
C21 C22 1.380(11) .
C21 H21 0.9300 .
C22 N3 1.326(10) .
C22 H22 0.9300 .
C23 N3 1.345(10) .
C23 C28 1.424(12) .
C23 Na1 3.107(8) .
C24 C25 1.384(12) .
C24 C28 1.418(11) .
C25 C26 1.406(11) .
C25 H25 0.9300 .
C26 C27 1.363(11) .
C26 H26 0.9300 .
C27 N4 1.319(11) .
C27 H27 0.9300 .
C28 N4 1.348(10) .
C28 Na1 3.120(9) .
C29 S9 1.791(9) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 S9 1.741(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 S10 1.721(9) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 S10 1.746(9) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 S11B 1.491(13) .
C33 S11A 1.761(11) .
C34 S11B 1.786(12) .
C34 S11A 1.790(10) .
C35 S12B 1.677(14) .
C35 S12A 1.766(11) .
C36 S12B 1.769(15) .
C36 S12A 1.784(10) .
C37 S13 1.771(10) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 S13 1.790(9) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
N1 Na2 2.524(7) .
N2 Na2 2.491(7) .
N3 Na1 2.474(7) .
N4 Na1 2.493(7) .
O1 S9 1.498(5) .
O1 Na2 2.364(5) .
O2 S10 1.510(5) .
O2 Na1 2.396(5) .
O2 Na2 2.465(6) .
O3 S11A 1.499(6) .
O3 S11B 1.602(11) .
O3 Na2 2.419(5) .
O3 Na1 2.465(6) .
O4 S12A 1.527(6) .
O4 S12B 1.544(12) .
O4 Na1 2.318(6) .
O4 Na2 2.333(5) .
O5 S13 1.508(5) .
O5 Na1 2.443(6) .
Na1 S11B 3.116(9) .
Na1 Na2 3.118(3) .
Na2 S10 3.235(3) .
S1 Hg1 2.544(2) 1_657
S2 Hg1 2.524(2) 1_657
S5 Hg1 2.560(2) .
S6 Hg1 2.521(2) .
Hg1 S2 2.524(2) 1_453
Hg1 S1 2.544(2) 1_453
