#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:39:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179929 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/24/7022471.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_7022471
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            'C20 H21 Cl2 Hg N3'
_chemical_formula_weight         574.89
_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                 133.4980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6810(15)
_cell_length_b                   12.3916(7)
_cell_length_c                   17.8922(10)
_cell_measurement_temperature    90
_cell_volume                     4130.3(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15282
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_max  0.2556
_exptl_absorpt_correction_T_min  0.1604
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.3643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                8745
_reflns_number_total             9158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32712k.txt
_cod_data_source_block           2b/HgCl2
_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_sg_symbol_H-M      C2
_cod_database_code               7022471
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 0.6013(2) -0.0179(3) 0.1452(3) 0.0193(8) Uani 1 1 d .
H1A H 0.5534 -0.0495 0.0882 0.023 Uiso 1 1 calc R
H1B H 0.6354 -0.0496 0.1427 0.023 Uiso 1 1 calc R
C2 C 0.5978(2) 0.1021(3) 0.1298(3) 0.0163(7) Uani 1 1 d .
C3 C 0.5909(2) 0.1728(3) 0.1832(3) 0.0193(8) Uani 1 1 d .
H3 H 0.5904 0.1437 0.2319 0.023 Uiso 1 1 calc R
C4 C 0.5855(2) 0.3217(4) 0.1006(3) 0.0238(9) Uani 1 1 d .
H4 H 0.5815 0.3977 0.0907 0.029 Uiso 1 1 calc R
C5 C 0.5918(2) 0.2580(4) 0.0443(3) 0.0266(10) Uani 1 1 d .
H5 H 0.5918 0.2896 -0.0041 0.032 Uiso 1 1 calc R
C6 C 0.5981(2) 0.1469(4) 0.0585(3) 0.0222(8) Uani 1 1 d .
H6 H 0.6025 0.1019 0.0202 0.027 Uiso 1 1 calc R
C7 C 0.7026(2) -0.0412(3) 0.3271(3) 0.0198(8) Uani 1 1 d .
H7A H 0.7202 0.0211 0.3150 0.024 Uiso 1 1 calc R
H7B H 0.7233 -0.1075 0.3254 0.024 Uiso 1 1 calc R
C8 C 0.7289(2) -0.0303(3) 0.4327(3) 0.0169(8) Uani 1 1 d .
C9 C 0.7937(2) -0.0788(3) 0.5169(3) 0.0195(8) Uani 1 1 d .
H9 H 0.8165 -0.1262 0.5051 0.023 Uiso 1 1 calc R
C10 C 0.7931(2) 0.0045(4) 0.6314(3) 0.0226(9) Uani 1 1 d .
H10 H 0.8160 0.0179 0.7005 0.027 Uiso 1 1 calc R
C11 C 0.7278(2) 0.0538(4) 0.5526(3) 0.0242(9) Uani 1 1 d .
H11 H 0.7056 0.0983 0.5672 0.029 Uiso 1 1 calc R
C12 C 0.6955(2) 0.0365(4) 0.4517(3) 0.0226(9) Uani 1 1 d .
H12 H 0.6511 0.0701 0.3962 0.027 Uiso 1 1 calc R
C13 C 0.5923(2) -0.1483(3) 0.2398(3) 0.0212(9) Uani 1 1 d .
H13 H 0.6119 -0.1597 0.3106 0.025 Uiso 1 1 calc R
C14 C 0.6124(3) -0.2467(4) 0.2154(4) 0.0370(12) Uani 1 1 d .
H14A H 0.5949 -0.2390 0.1467 0.055 Uiso 1 1 calc R
H14B H 0.5907 -0.3107 0.2168 0.055 Uiso 1 1 calc R
H14C H 0.6648 -0.2545 0.2666 0.055 Uiso 1 1 calc R
C15 C 0.5111(2) -0.1290(4) 0.1690(3) 0.0225(8) Uani 1 1 d .
C16 C 0.4602(3) -0.1926(4) 0.0828(3) 0.0331(11) Uani 1 1 d .
H16 H 0.4749 -0.2513 0.0667 0.040 Uiso 1 1 calc R
C17 C 0.3875(3) -0.1696(6) 0.0201(4) 0.0487(18) Uani 1 1 d .
H17 H 0.3532 -0.2118 -0.0401 0.058 Uiso 1 1 calc R
C18 C 0.3642(3) -0.0886(6) 0.0423(4) 0.0501(18) Uani 1 1 d .
H18 H 0.3144 -0.0757 -0.0005 0.060 Uiso 1 1 calc R
C19 C 0.4155(3) -0.0238(5) 0.1300(4) 0.0418(14) Uani 1 1 d .
H19 H 0.4004 0.0337 0.1464 0.050 Uiso 1 1 calc R
C20 C 0.4879(3) -0.0447(4) 0.1918(4) 0.0288(10) Uani 1 1 d .
H20 H 0.5223 -0.0009 0.2507 0.035 Uiso 1 1 calc R
C21 C 0.8630(2) 0.1860(4) 0.1764(3) 0.0252(9) Uani 1 1 d .
H21A H 0.8752 0.1107 0.1748 0.030 Uiso 1 1 calc R
H21B H 0.8993 0.2335 0.1887 0.030 Uiso 1 1 calc R
C22 C 0.7899(2) 0.2130(4) 0.0715(3) 0.0211(8) Uani 1 1 d .
C23 C 0.7697(2) 0.1688(3) -0.0163(3) 0.0209(8) Uani 1 1 d .
H23 H 0.7987 0.1132 -0.0083 0.025 Uiso 1 1 calc R
C24 C 0.6691(2) 0.2761(4) -0.1245(3) 0.0218(9) Uani 1 1 d .
H24 H 0.6281 0.2994 -0.1921 0.026 Uiso 1 1 calc R
C25 C 0.6837(2) 0.3217(4) -0.0410(3) 0.0210(8) Uani 1 1 d .
H25 H 0.6520 0.3738 -0.0515 0.025 Uiso 1 1 calc R
C26 C 0.7448(2) 0.2905(4) 0.0580(3) 0.0220(9) Uani 1 1 d .
H26 H 0.7559 0.3217 0.1160 0.026 Uiso 1 1 calc R
C27 C 0.9418(2) 0.2323(4) 0.3552(3) 0.0221(9) Uani 1 1 d .
H27A H 0.9762 0.1962 0.3552 0.027 Uiso 1 1 calc R
H27B H 0.9527 0.2082 0.4175 0.027 Uiso 1 1 calc R
C28 C 0.9532(2) 0.3527(3) 0.3618(3) 0.0203(9) Uani 1 1 d .
C29 C 0.8967(2) 0.4232(4) 0.3175(3) 0.0225(9) Uani 1 1 d .
H29 H 0.8500 0.3940 0.2785 0.027 Uiso 1 1 calc R
C30 C 0.9703(2) 0.5718(4) 0.3825(3) 0.0278(10) Uani 1 1 d .
H30 H 0.9768 0.6478 0.3908 0.033 Uiso 1 1 calc R
C31 C 1.0278(3) 0.5072(5) 0.4273(3) 0.0324(11) Uani 1 1 d .
H31 H 1.0740 0.5379 0.4658 0.039 Uiso 1 1 calc R
C32 C 1.0191(2) 0.3962(4) 0.4167(3) 0.0266(10) Uani 1 1 d .
H32 H 1.0593 0.3507 0.4479 0.032 Uiso 1 1 calc R
C33 C 0.8514(2) 0.0977(4) 0.2883(3) 0.0213(8) Uani 1 1 d .
H33 H 0.8916 0.0453 0.3213 0.026 Uiso 1 1 calc R
C34 C 0.7824(2) 0.0452(3) 0.1936(3) 0.0259(9) Uani 1 1 d .
H34A H 0.7426 0.0963 0.1596 0.039 Uiso 1 1 calc R
H34B H 0.7727 -0.0192 0.2142 0.039 Uiso 1 1 calc R
H34C H 0.7873 0.0245 0.1459 0.039 Uiso 1 1 calc R
C35 C 0.8468(2) 0.1281(3) 0.3664(3) 0.0227(9) Uani 1 1 d .
C36 C 0.8004(3) 0.2084(4) 0.3438(4) 0.0333(11) Uani 1 1 d .
H36 H 0.7713 0.2451 0.2796 0.040 Uiso 1 1 calc R
C37 C 0.7964(4) 0.2357(5) 0.4151(5) 0.0499(17) Uani 1 1 d .
H37 H 0.7636 0.2893 0.3992 0.060 Uiso 1 1 calc R
C38 C 0.8405(4) 0.1840(6) 0.5092(5) 0.064(2) Uani 1 1 d .
H38 H 0.8384 0.2038 0.5583 0.077 Uiso 1 1 calc R
C39 C 0.8880(3) 0.1037(5) 0.5338(4) 0.0500(17) Uani 1 1 d .
H39 H 0.9184 0.0692 0.5991 0.060 Uiso 1 1 calc R
C40 C 0.8902(3) 0.0752(4) 0.4611(3) 0.0317(11) Uani 1 1 d .
H40 H 0.9215 0.0192 0.4759 0.038 Uiso 1 1 calc R
Cl1 Cl 0.47669(7) 0.51785(10) 0.13648(10) 0.0385(3) Uani 1 1 d .
Cl2 Cl 0.54914(7) 0.23825(10) 0.33440(10) 0.0350(3) Uani 1 1 d .
Cl3 Cl 0.65184(8) 0.28358(12) -0.36749(10) 0.0480(3) Uani 1 1 d .
Cl4 Cl 0.78982(7) 0.00739(11) -0.16503(9) 0.0328(3) Uani 1 1 d .
Hg1 Hg 0.556823(9) 0.378233(11) 0.249199(12) 0.02372(4) Uani 1 1 d .
Hg2 Hg 0.696145(10) 0.138640(12) -0.251580(12) 0.02533(5) Uani 1 1 d .
N1 N 0.62402(18) -0.0462(3) 0.2438(2) 0.0182(7) Uani 1 1 d .
N2 N 0.58487(19) 0.2801(3) 0.1691(3) 0.0212(7) Uani 1 1 d .
N3 N 0.82491(18) -0.0603(3) 0.6144(2) 0.0207(7) Uani 1 1 d .
N4 N 0.86844(18) 0.1973(3) 0.2632(2) 0.0189(7) Uani 1 1 d .
N5 N 0.71148(19) 0.2002(3) -0.1120(3) 0.0214(7) Uani 1 1 d .
N6 N 0.9046(2) 0.5306(3) 0.3270(3) 0.0242(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'
Cl Cl 0.1484 0.1585 '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 112.4(3) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.9 . .
C6 C2 C3 117.3(4) . .
C6 C2 C1 121.6(4) . .
C3 C2 C1 121.0(3) . .
N2 C3 C2 123.0(4) . .
N2 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
N2 C4 C5 122.0(4) . .
N2 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C4 C5 C6 119.5(4) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C2 119.3(4) . .
C5 C6 H6 120.3 . .
C2 C6 H6 120.3 . .
N1 C7 C8 113.0(3) . .
N1 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C12 C8 C9 118.0(3) . .
C12 C8 C7 122.6(4) . .
C9 C8 C7 119.0(4) . .
N3 C9 C8 121.9(4) . .
N3 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
N3 C10 C11 122.7(4) . .
N3 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C10 C11 C12 118.4(4) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
C11 C12 C8 119.5(4) . .
C11 C12 H12 120.3 . .
C8 C12 H12 120.3 . .
N1 C13 C14 114.7(4) . .
N1 C13 C15 107.3(3) . .
C14 C13 C15 115.4(4) . .
N1 C13 H13 106.3 . .
C14 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 . .
C16 C15 C20 119.0(4) . .
C16 C15 C13 122.1(4) . .
C20 C15 C13 118.9(4) . .
C15 C16 C17 119.5(5) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 122.0(5) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 118.9(5) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C20 C19 C18 119.6(5) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C15 121.0(5) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
N4 C21 C22 115.0(3) . .
N4 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
N4 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C23 C22 C26 117.3(4) . .
C23 C22 C21 119.6(4) . .
C26 C22 C21 122.7(4) . .
N5 C23 C22 123.5(4) . .
N5 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
N5 C24 C25 121.5(4) . .
N5 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C24 C25 C26 119.4(4) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C22 119.4(4) . .
C25 C26 H26 120.3 . .
C22 C26 H26 120.3 . .
N4 C27 C28 114.1(3) . .
N4 C27 H27A 108.7 . .
C28 C27 H27A 108.7 . .
N4 C27 H27B 108.7 . .
C28 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
C32 C28 C29 117.3(4) . .
C32 C28 C27 122.0(4) . .
C29 C28 C27 120.5(4) . .
N6 C29 C28 123.1(4) . .
N6 C29 H29 118.4 . .
C28 C29 H29 118.4 . .
N6 C30 C31 121.2(5) . .
N6 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C30 C31 C32 119.8(5) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C28 C32 C31 120.0(5) . .
C28 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
N4 C33 C34 112.4(3) . .
N4 C33 C35 107.3(3) . .
C34 C33 C35 111.2(4) . .
N4 C33 H33 108.6 . .
C34 C33 H33 108.6 . .
C35 C33 H33 108.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 120.1(4) . .
C36 C35 C33 120.2(4) . .
C40 C35 C33 119.8(4) . .
C35 C36 C37 120.0(5) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 119.3(6) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C39 121.6(5) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C40 C39 C38 118.6(5) . .
C40 C39 H39 120.7 . .
C38 C39 H39 120.7 . .
C39 C40 C35 120.4(5) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
N2 Hg1 N3 94.70(12) . 4_656
N2 Hg1 Cl1 108.20(9) . .
N3 Hg1 Cl1 113.05(9) 4_656 .
N2 Hg1 Cl2 101.97(10) . .
N3 Hg1 Cl2 100.73(9) 4_656 .
Cl1 Hg1 Cl2 131.75(5) . .
N6 Hg2 Cl3 104.78(10) 4_645 .
N6 Hg2 N5 96.15(12) 4_645 .
Cl3 Hg2 N5 108.10(10) . .
N6 Hg2 Cl4 101.80(10) 4_645 .
Cl3 Hg2 Cl4 138.51(5) . .
N5 Hg2 Cl4 99.99(9) . .
C1 N1 C7 110.0(3) . .
C1 N1 C13 113.4(3) . .
C7 N1 C13 114.3(3) . .
C4 N2 C3 118.8(4) . .
C4 N2 Hg1 124.2(3) . .
C3 N2 Hg1 116.3(3) . .
C10 N3 C9 119.4(4) . .
C10 N3 Hg1 121.2(3) . 4_646
C9 N3 Hg1 118.7(3) . 4_646
C21 N4 C27 109.1(3) . .
C21 N4 C33 114.1(3) . .
C27 N4 C33 108.9(3) . .
C24 N5 C23 118.9(3) . .
C24 N5 Hg2 121.6(3) . .
C23 N5 Hg2 118.9(3) . .
C30 N6 C29 118.6(4) . .
C30 N6 Hg2 122.5(3) . 4_655
C29 N6 Hg2 118.9(3) . 4_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.469(5) .
C1 C2 1.503(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C6 1.395(5) .
C2 C3 1.396(5) .
C3 N2 1.342(5) .
C3 H3 0.9500 .
C4 N2 1.340(5) .
C4 C5 1.375(6) .
C4 H4 0.9500 .
C5 C6 1.389(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.469(5) .
C7 C8 1.512(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C12 1.391(6) .
C8 C9 1.397(5) .
C9 N3 1.346(5) .
C9 H9 0.9500 .
C10 N3 1.321(6) .
C10 C11 1.385(6) .
C10 H10 0.9500 .
C11 C12 1.389(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N1 1.480(5) .
C13 C14 1.503(6) .
C13 C15 1.540(6) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.391(6) .
C15 C20 1.396(7) .
C16 C17 1.393(8) .
C16 H16 0.9500 .
C17 C18 1.361(9) .
C17 H17 0.9500 .
C18 C19 1.412(9) .
C18 H18 0.9500 .
C19 C20 1.384(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 N4 1.469(5) .
C21 C22 1.519(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.384(5) .
C22 C26 1.391(6) .
C23 N5 1.340(5) .
C23 H23 0.9500 .
C24 N5 1.335(6) .
C24 C25 1.386(5) .
C24 H24 0.9500 .
C25 C26 1.387(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 N4 1.475(5) .
C27 C28 1.509(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C32 1.352(6) .
C28 C29 1.384(6) .
C29 N6 1.340(6) .
C29 H29 0.9500 .
C30 N6 1.336(6) .
C30 C31 1.355(7) .
C30 H30 0.9500 .
C31 C32 1.385(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 N4 1.479(5) .
C33 C34 1.517(6) .
C33 C35 1.527(5) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.383(7) .
C35 C40 1.394(6) .
C36 C37 1.391(7) .
C36 H36 0.9500 .
C37 C38 1.378(10) .
C37 H37 0.9500 .
C38 C39 1.391(10) .
C38 H38 0.9500 .
C39 C40 1.385(7) .
C39 H39 0.9500 .
C40 H40 0.9500 .
Cl1 Hg1 2.3626(12) .
Cl2 Hg1 2.4054(12) .
Cl3 Hg2 2.3607(12) .
Cl4 Hg2 2.3879(12) .
Hg1 N2 2.340(4) .
Hg1 N3 2.358(3) 4_656
Hg2 N6 2.346(4) 4_645
Hg2 N5 2.371(3) .
N3 Hg1 2.358(3) 4_646
N6 Hg2 2.346(4) 4_655
