#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:39:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179929 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/24/7022468.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_7022468
loop_
_publ_author_name
'Ikeda, Mari'
'Kuwahara, Shunsuke'
'Lee, Shim Sung'
'Habata, Yoichi'
_publ_section_title
;
 Effects of structures of HgX2 complexes (X = CF3SO3 and Cl) with chiral
 bidentate ligands on circular dichroism spectra.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3009
_journal_page_last               3014
_journal_paper_doi               10.1039/c2dt32712k
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_sum            'C36 H37 F6 Hg N3 O6 S2'
_chemical_formula_weight         986.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 126.654(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.096(2)
_cell_length_b                   10.4441(8)
_cell_length_c                   18.8981(13)
_cell_measurement_temperature    223
_cell_volume                     3973.8(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 8.366
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13905
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.053
_exptl_absorpt_correction_T_max  0.4367
_exptl_absorpt_correction_T_min  0.3037
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8778
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                7271
_reflns_number_total             8778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32712k.txt
_cod_data_source_block           1b/Hg(OTf)2
_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 
;
_cod_original_cell_volume        3973.8(5)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7022468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_refinement_flags
C1 C 0.5331(4) 0.2080(9) 0.8111(6) 0.053(2) Uani 1 1 d .
H1A H 0.5362 0.2307 0.8637 0.063 Uiso 1 1 calc R
H1B H 0.5548 0.1247 0.8221 0.063 Uiso 1 1 calc R
C2 C 0.4608(4) 0.1948(7) 0.7342(5) 0.0383(17) Uani 1 1 d .
C3 C 0.4418(4) 0.1889(9) 0.6483(5) 0.050(2) Uani 1 1 d .
H3 H 0.4739 0.1991 0.6380 0.060 Uiso 1 1 calc R
C4 C 0.3777(4) 0.1687(8) 0.5798(5) 0.0470(19) Uani 1 1 d .
H4 H 0.3661 0.1612 0.5226 0.056 Uiso 1 1 calc R
C5 C 0.3474(4) 0.1653(8) 0.6752(5) 0.0460(19) Uani 1 1 d .
H5 H 0.3149 0.1569 0.6847 0.055 Uiso 1 1 calc R
C6 C 0.4119(4) 0.1836(8) 0.7442(5) 0.0456(19) Uani 1 1 d .
H6 H 0.4231 0.1886 0.8013 0.055 Uiso 1 1 calc R
C7 C 0.5590(4) 0.4308(8) 0.8173(6) 0.047(2) Uani 1 1 d .
H7A H 0.5925 0.4880 0.8235 0.057 Uiso 1 1 calc R
H7B H 0.5655 0.4297 0.8738 0.057 Uiso 1 1 calc R
C8 C 0.4916(4) 0.4840(8) 0.7482(5) 0.0434(18) Uani 1 1 d .
C9 C 0.4714(4) 0.5010(10) 0.6633(6) 0.055(2) Uani 1 1 d .
H9 H 0.5012 0.4849 0.6498 0.066 Uiso 1 1 calc R
C10 C 0.4081(4) 0.5410(8) 0.5982(5) 0.0456(19) Uani 1 1 d .
H10 H 0.3952 0.5517 0.5405 0.055 Uiso 1 1 calc R
C11 C 0.3820(4) 0.5509(9) 0.6963(6) 0.053(2) Uani 1 1 d .
H11 H 0.3511 0.5653 0.7082 0.063 Uiso 1 1 calc R
C12 C 0.4472(4) 0.5140(9) 0.7641(5) 0.054(2) Uani 1 1 d .
H12 H 0.4604 0.5101 0.8222 0.065 Uiso 1 1 calc R
C13 C 0.6410(4) 0.2676(9) 0.8448(6) 0.052(2) Uani 1 1 d .
H13 H 0.6630 0.3435 0.8412 0.063 Uiso 1 1 calc R
C14 C 0.6462(6) 0.1645(11) 0.7957(7) 0.071(3) Uani 1 1 d .
H14A H 0.6216 0.0901 0.7925 0.106 Uiso 1 1 calc R
H14B H 0.6925 0.1417 0.8259 0.106 Uiso 1 1 calc R
H14C H 0.6278 0.1938 0.7365 0.106 Uiso 1 1 calc R
C15 C 0.6770(4) 0.2405(9) 0.9426(6) 0.055(2) Uani 1 1 d .
C16 C 0.6820(3) 0.1144(16) 0.9729(6) 0.061(2) Uani 1 1 d .
H16 H 0.6648 0.0455 0.9331 0.074 Uiso 1 1 calc R
C17 C 0.7123(4) 0.0927(14) 1.0612(7) 0.076(4) Uani 1 1 d .
H17 H 0.7150 0.0088 1.0812 0.091 Uiso 1 1 calc R
C18 C 0.7382(5) 0.1915(13) 1.1199(8) 0.081(3) Uani 1 1 d .
H18 H 0.7590 0.1759 1.1800 0.098 Uiso 1 1 calc R
C19 C 0.7339(5) 0.3138(12) 1.0907(7) 0.074(3) Uani 1 1 d .
H19 H 0.7524 0.3819 1.1312 0.089 Uiso 1 1 calc R
C20 C 0.7026(4) 0.3376(10) 1.0028(6) 0.057(2) Uani 1 1 d .
H20 H 0.6988 0.4224 0.9837 0.069 Uiso 1 1 calc R
C41 C 0.2097(9) 0.3617(16) 0.2480(8) 0.078(4) Uani 1 1 d .
C42 C 0.2964(14) -0.107(2) 0.3337(18) 0.159(8) Uani 1 1 d U
C1B C 0.4948(6) 0.8523(12) 0.8218(12) 0.114(5) Uani 1 1 d DU
H1B1 H 0.4554 0.8815 0.8118 0.137 Uiso 1 1 calc R
C2B C 0.5467(9) 0.8159(12) 0.9038(11) 0.239(14) Uani 1 1 d DU
C3B C 0.6040(7) 0.7743(14) 0.9191(11) 0.178(9) Uani 1 1 d DU
H3B H 0.6402 0.7487 0.9758 0.214 Uiso 1 1 calc R
C4B C 0.6079(7) 0.7705(14) 0.8501(15) 0.137(6) Uani 1 1 d DU
H4B H 0.6473 0.7417 0.8597 0.164 Uiso 1 1 calc R
C5B C 0.5558(11) 0.808(2) 0.7673(13) 0.248(15) Uani 1 1 d DU
H5B H 0.5592 0.8061 0.7204 0.298 Uiso 1 1 calc R
C6B C 0.4994(9) 0.8468(17) 0.7542(10) 0.217(12) Uani 1 1 d DU
H6B H 0.4628 0.8707 0.6973 0.260 Uiso 1 1 calc R
C1A C 0.5000 0.567(3) 0.5000 0.135(9) Uani 1 2 d SDU
C2A C 0.4429(8) 0.4812(14) 0.4510(8) 0.117(5) Uani 1 1 d DU
H2A H 0.4013 0.5220 0.4153 0.140 Uiso 1 1 calc R
C3A C 0.4408(9) 0.3422(15) 0.4493(9) 0.126(5) Uani 1 1 d DU
H3A H 0.3990 0.3021 0.4136 0.152 Uiso 1 1 calc R
C4A C 0.5000 0.261(3) 0.5000 0.133(8) Uani 1 2 d SDU
F1 F 0.1748(6) 0.4679(11) 0.2081(5) 0.143(4) Uani 1 1 d .
F2 F 0.1678(6) 0.2632(11) 0.1962(5) 0.149(4) Uani 1 1 d .
F3 F 0.2589(7) 0.3555(12) 0.2439(7) 0.153(5) Uani 1 1 d .
F4 F 0.3466(7) -0.1504(12) 0.3257(8) 0.167(4) Uani 1 1 d U
F5 F 0.2973(10) 0.0207(16) 0.3133(10) 0.212(6) Uani 1 1 d U
F6 F 0.2374(9) -0.151(2) 0.2742(11) 0.183(7) Uani 1 1 d U
Hg1 Hg 0.232763(11) 0.11339(14) 0.488432(16) 0.04158(9) Uani 1 1 d .
N1 N 0.5696(3) 0.3037(7) 0.7987(4) 0.0413(15) Uani 1 1 d .
N2 N 0.3301(3) 0.1592(6) 0.5912(4) 0.0441(16) Uani 1 1 d .
N3 N 0.3645(3) 0.5652(6) 0.6151(4) 0.0426(15) Uani 1 1 d .
O1 O 0.2585(5) 0.2268(7) 0.3844(5) 0.077(2) Uani 1 1 d .
O2 O 0.2742(3) 0.4528(7) 0.4013(5) 0.069(2) Uani 1 1 d .
O3 O 0.1670(4) 0.3616(8) 0.3433(6) 0.090(3) Uani 1 1 d .
O4 O 0.2682(5) -0.0728(8) 0.4360(6) 0.090(2) Uani 1 1 d U
O5 O 0.3151(4) -0.2678(7) 0.4353(6) 0.077(2) Uani 1 1 d U
O6 O 0.3862(9) -0.0693(14) 0.4907(11) 0.183(6) Uani 1 1 d U
S1 S 0.23086(13) 0.3495(2) 0.35676(14) 0.0526(6) Uani 1 1 d .
S2 S 0.31049(19) -0.1346(3) 0.4250(3) 0.0870(10) Uani 1 1 d U
C7B C 0.5417(16) 0.822(3) 0.9753(16) 0.44(3) Uani 1 1 d DU
C3C C 0.0590(5) 0.7895(12) 0.0383(6) 0.110(5) Uani 1 1 d DU
H3C H 0.0988 0.7437 0.0641 0.132 Uiso 1 1 calc R
C5C C 0.0000 0.5894(19) 0.0000 0.170(11) Uani 1 2 d SDU
C2C C 0.0586(6) 0.9202(13) 0.0382(7) 0.150(7) Uani 1 1 d DU
H2C H 0.0984 0.9661 0.0643 0.180 Uiso 1 1 calc R
C4C C 0.0000 0.7270(17) 0.0000 0.120(7) Uani 1 2 d SDU
C1C C 0.0000 0.984(3) 0.0000 0.203(15) Uani 1 2 d SDU
C5A1 C 0.5000 0.122(3) 0.5000 0.18(3) Uani 0.40 2 d SPDU
C5A2 C 0.5000 0.706(3) 0.5000 0.126(15) Uani 0.60 2 d SPDU
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'
F F 0.0171 0.0103 '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
N1 C1 C2 114.6(7) . .
N1 C1 H1A 108.6 . .
C2 C1 H1A 108.6 . .
N1 C1 H1B 108.6 . .
C2 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
C6 C2 C3 116.8(7) . .
C6 C2 C1 123.0(7) . .
C3 C2 C1 120.2(7) . .
C4 C3 C2 120.3(8) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
N2 C4 C3 121.7(8) . .
N2 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C6 C5 N2 119.3(7) . .
C6 C5 H5 120.3 . .
N2 C5 H5 120.3 . .
C2 C6 C5 122.7(7) . .
C2 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
N1 C7 C8 114.1(7) . .
N1 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C12 C8 C9 116.7(7) . .
C12 C8 C7 123.1(8) . .
C9 C8 C7 120.2(8) . .
C10 C9 C8 120.7(8) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
N3 C10 C9 121.3(8) . .
N3 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
N3 C11 C12 119.2(8) . .
N3 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C8 C12 C11 121.9(8) . .
C8 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C14 C13 N1 109.9(8) . .
C14 C13 C15 114.5(8) . .
N1 C13 C15 112.9(7) . .
C14 C13 H13 106.3 . .
N1 C13 H13 106.3 . .
C15 C13 H13 106.3 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 118.1(9) . .
C20 C15 C13 121.1(8) . .
C16 C15 C13 120.7(9) . .
C17 C16 C15 119.8(14) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.7(14) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.6(12) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C19 C20 120.5(11) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C15 C20 C19 121.3(10) . .
C15 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
F3 C41 F1 109.8(12) . .
F3 C41 F2 105.8(12) . .
F1 C41 F2 104.8(13) . .
F3 C41 S1 115.2(12) . .
F1 C41 S1 110.6(9) . .
F2 C41 S1 109.9(10) . .
F6 C42 F5 107(2) . .
F6 C42 F4 115(2) . .
F5 C42 F4 96(2) . .
F6 C42 S2 106(2) . .
F5 C42 S2 116.6(18) . .
F4 C42 S2 115.2(19) . .
C6B C1B C2B 120.3(5) . .
C6B C1B H1B1 119.8 . .
C2B C1B H1B1 119.8 . .
C1B C2B C3B 120.3(5) . .
C1B C2B C7B 120.2(7) . .
C3B C2B C7B 119.5(7) . .
C2B C3B C4B 118.5(6) . .
C2B C3B H3B 120.7 . .
C4B C3B H3B 120.7 . .
C3B C4B C5B 121.3(5) . .
C3B C4B H4B 119.3 . .
C5B C4B H4B 119.3 . .
C6B C5B C4B 118.7(5) . .
C6B C5B H5B 120.6 . .
C4B C5B H5B 120.6 . .
C5B C6B C1B 120.8(6) . .
C5B C6B H6B 119.6 . .
C1B C6B H6B 119.6 . .
C5A2 C1A C2A 127.8(10) . .
C5A2 C1A C2A 127.8(10) . 2_656
C2A C1A C2A 104(2) . 2_656
C3A C2A C1A 129.5(19) . .
C3A C2A H2A 115.3 . .
C1A C2A H2A 115.3 . .
C2A C3A C4A 124(2) . .
C2A C3A H3A 118.1 . .
C4A C3A H3A 118.1 . .
C5A1 C4A C3A 125.4(11) . 2_656
C5A1 C4A C3A 125.4(11) . .
C3A C4A C3A 109(2) 2_656 .
N2 Hg1 N3 179.2(3) . 4_546
N2 Hg1 O4 92.9(3) . .
N3 Hg1 O4 86.3(3) 4_546 .
C7 N1 C1 111.4(7) . .
C7 N1 C13 114.9(7) . .
C1 N1 C13 112.3(7) . .
C4 N2 C5 119.1(7) . .
C4 N2 Hg1 122.2(5) . .
C5 N2 Hg1 118.4(5) . .
C11 N3 C10 120.1(7) . .
C11 N3 Hg1 120.4(6) . 4_556
C10 N3 Hg1 119.4(5) . 4_556
S2 O4 Hg1 154.0(6) . .
O2 S1 O1 116.6(5) . .
O2 S1 O3 114.4(5) . .
O1 S1 O3 112.8(5) . .
O2 S1 C41 103.1(7) . .
O1 S1 C41 103.6(6) . .
O3 S1 C41 104.4(7) . .
O4 S2 O5 117.2(6) . .
O4 S2 C42 113.5(11) . .
O5 S2 C42 106.2(10) . .
O4 S2 O6 109.7(7) . .
O5 S2 O6 109.8(7) . .
C42 S2 O6 98.8(11) . .
C4C C3C C2C 118.2(10) . .
C4C C3C H3C 120.9 . .
C2C C3C H3C 120.9 . .
C1C C2C C3C 119.5(11) . .
C1C C2C H2C 120.3 . .
C3C C2C H2C 120.3 . .
C3C C4C C3C 122.9(17) . 2
C3C C4C C5C 118.6(9) . .
C3C C4C C5C 118.6(9) 2 .
C2C C1C C2C 121.8(18) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.467(10) .
C1 C2 1.509(11) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C6 1.352(11) .
C2 C3 1.395(11) .
C3 C4 1.351(12) .
C3 H3 0.9400 .
C4 N2 1.336(10) .
C4 H4 0.9400 .
C5 C6 1.354(12) .
C5 N2 1.376(10) .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 N1 1.437(10) .
C7 C8 1.495(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 C12 1.353(12) .
C8 C9 1.376(12) .
C9 C10 1.369(12) .
C9 H9 0.9400 .
C10 N3 1.335(10) .
C10 H10 0.9400 .
C11 N3 1.330(11) .
C11 C12 1.401(12) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.476(14) .
C13 N1 1.499(10) .
C13 C15 1.523(13) .
C13 H13 0.9900 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 C20 1.365(13) .
C15 C16 1.412(17) .
C16 C17 1.378(13) .
C16 H16 0.9400 .
C17 C18 1.363(17) .
C17 H17 0.9400 .
C18 C19 1.369(16) .
C18 H18 0.9400 .
C19 C20 1.371(14) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C41 F3 1.284(19) .
C41 F1 1.333(16) .
C41 F2 1.38(2) .
C41 S1 1.795(10) .
C42 F6 1.30(3) .
C42 F5 1.40(3) .
C42 F4 1.43(3) .
C42 S2 1.57(3) .
C1B C6B 1.351(9) .
C1B C2B 1.354(9) .
C1B H1B1 0.9400 .
C2B C3B 1.359(9) .
C2B C7B 1.430(11) .
C3B C4B 1.364(9) .
C3B H3B 0.9400 .
C4B C5B 1.367(10) .
C4B H4B 0.9400 .
C5B C6B 1.344(10) .
C5B H5B 0.9400 .
C6B H6B 0.9400 .
C1A C5A2 1.451(11) .
C1A C2A 1.459(12) .
C1A C2A 1.459(12) 2_656
C2A C3A 1.452(12) .
C2A H2A 0.9400 .
C3A C4A 1.466(12) .
C3A H3A 0.9400 .
C4A C5A1 1.454(11) .
C4A C3A 1.466(12) 2_656
Hg1 N2 2.075(6) .
Hg1 N3 2.082(6) 4_546
Hg1 O4 2.569(8) .
N3 Hg1 2.082(6) 4_556
O1 S1 1.401(7) .
O2 S1 1.401(7) .
O3 S1 1.469(8) .
O4 S2 1.361(9) .
O5 S2 1.400(8) .
O6 S2 1.674(17) .
C3C C4C 1.364(7) .
C3C C2C 1.366(7) .
C3C H3C 0.9400 .
C5C C4C 1.437(10) .
C2C C1C 1.361(7) .
C2C H2C 0.9400 .
C4C C3C 1.364(7) 2
C1C C2C 1.361(7) 2
