#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:50:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178670 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/81/4078195.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_4078195
loop_
_publ_author_name
'Biswas, Saptarshi'
'Saha, Rajat'
'Ghosh, Ashutosh'
_publ_section_title
;
 Copper(II)--Mercury(II) Heterometallic Complexes Derived from a
 Salen-Type Ligand: A New Coordination Mode of the Old Schiff Base Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3844
_journal_paper_doi               10.1021/om201033q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C38 H40 Cl2 Cu2 Hg N4 O4'
_chemical_formula_sum            'C38 H40 Cl2 Cu2 Hg N4 O4'
_chemical_formula_weight         1015.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 91.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6400(11)
_cell_length_b                   10.3043(5)
_cell_length_c                   17.9554(9)
_cell_measurement_reflns_used    7388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      0.99
_cell_volume                     3818.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43929
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    5.300
_exptl_absorpt_correction_T_max  0.6765
_exptl_absorpt_correction_T_min  0.4843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.874
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0944P)²+30.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                4002
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201033q_si_002.cif
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4078195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1A C 0.3987(7) 0.6518(14) 0.8814(7) 0.061(4) Uani 1 1 d .
C1B C 0.1349(7) 0.7436(13) 1.1677(7) 0.060(3) Uani 1 1 d .
C2A C 0.4141(8) 0.5370(14) 0.9151(8) 0.076(4) Uani 1 1 d .
H2A H 0.4500 0.4907 0.8993 0.091 Uiso 1 1 calc R
C2B C 0.1368(8) 0.8629(15) 1.1368(8) 0.071(4) Uani 1 1 d .
H2B H 0.0984 0.9095 1.1315 0.085 Uiso 1 1 calc R
C3A C 0.3774(10) 0.4880(18) 0.9723(9) 0.096(6) Uani 1 1 d .
H3A H 0.3893 0.4111 0.9960 0.115 Uiso 1 1 calc R
C3B C 0.1947(9) 0.9194(16) 1.1122(9) 0.086(5) Uani 1 1 d .
H3B H 0.1938 0.9994 1.0883 0.103 Uiso 1 1 calc R
C4A C 0.3229(12) 0.555(2) 0.9936(12) 0.117(7) Uani 1 1 d .
H4A H 0.2989 0.5236 1.0330 0.141 Uiso 1 1 calc R
C4B C 0.2513(8) 0.8567(17) 1.1237(8) 0.077(4) Uani 1 1 d .
H4B H 0.2898 0.8937 1.1083 0.093 Uiso 1 1 calc R
C5A C 0.3039(9) 0.6623(19) 0.9597(9) 0.085(5) Uani 1 1 d .
H5A H 0.2658 0.7028 0.9738 0.103 Uiso 1 1 calc R
C5B C 0.2516(7) 0.7376(16) 1.1584(8) 0.078(4) Uani 1 1 d .
H5B H 0.2906 0.6937 1.1653 0.094 Uiso 1 1 calc R
C6A C 0.3409(8) 0.7161(14) 0.9024(8) 0.070(4) Uani 1 1 d .
C6B C 0.1939(6) 0.6809(13) 1.1837(7) 0.059(3) Uani 1 1 d .
C7A C 0.3185(7) 0.8384(16) 0.8668(8) 0.068(4) Uani 1 1 d .
C7B C 0.1980(7) 0.5520(15) 1.2235(7) 0.066(4) Uani 1 1 d .
C8A C 0.2479(8) 0.8715(18) 0.8741(11) 0.100(6) Uani 1 1 d .
H8A1 H 0.2389 0.9520 0.8491 0.150 Uiso 1 1 calc R
H8A2 H 0.2378 0.8798 0.9259 0.150 Uiso 1 1 calc R
H8A3 H 0.2219 0.8038 0.8521 0.150 Uiso 1 1 calc R
C8B C 0.2596(8) 0.526(2) 1.2649(10) 0.105(6) Uani 1 1 d .
H8B1 H 0.2573 0.4422 1.2882 0.157 Uiso 1 1 calc R
H8B2 H 0.2663 0.5913 1.3023 0.157 Uiso 1 1 calc R
H8B3 H 0.2949 0.5271 1.2309 0.157 Uiso 1 1 calc R
C9A C 0.3344(9) 1.0389(16) 0.8030(9) 0.086(5) Uani 1 1 d .
H9A1 H 0.3077 1.0812 0.8397 0.103 Uiso 1 1 calc R
H9A2 H 0.3073 1.0214 0.7594 0.103 Uiso 1 1 calc R
C9B C 0.1594(7) 0.3468(16) 1.2567(9) 0.082(5) Uani 1 1 d .
H9B1 H 0.1992 0.3085 1.2392 0.098 Uiso 1 1 calc R
H9B2 H 0.1643 0.3600 1.3101 0.098 Uiso 1 1 calc R
C10A C 0.3887(9) 1.1307(18) 0.7813(9) 0.095(6) Uani 1 1 d .
H10A H 0.4133 1.0910 0.7418 0.114 Uiso 1 1 calc R
H10B H 0.3697 1.2100 0.7616 0.114 Uiso 1 1 calc R
C10B C 0.1063(9) 0.2572(17) 1.2426(13) 0.106(7) Uani 1 1 d .
H10C H 0.0691 0.2870 1.2701 0.127 Uiso 1 1 calc R
H10D H 0.1186 0.1732 1.2626 0.127 Uiso 1 1 calc R
C11A C 0.4346(8) 1.1650(12) 0.8451(8) 0.076(5) Uani 1 1 d .
H11A H 0.4602 1.2400 0.8316 0.091 Uiso 1 1 calc R
H11B H 0.4098 1.1873 0.8886 0.091 Uiso 1 1 calc R
C11B C 0.0855(9) 0.2391(17) 1.1623(10) 0.095(5) Uani 1 1 d .
H11C H 0.1233 0.2386 1.1310 0.114 Uiso 1 1 calc R
H11D H 0.0634 0.1565 1.1564 0.114 Uiso 1 1 calc R
C12A C 0.5283(7) 1.0696(13) 0.9078(7) 0.059(4) Uani 1 1 d .
C12B C -0.0023(10) 0.3336(16) 1.0843(8) 0.085(6) Uani 1 1 d .
C13A C 0.5391(9) 1.1923(14) 0.9495(9) 0.087(5) Uani 1 1 d .
H13A H 0.5042 1.2513 0.9388 0.131 Uiso 1 1 calc R
H13B H 0.5793 1.2306 0.9347 0.131 Uiso 1 1 calc R
H13C H 0.5409 1.1743 1.0020 0.131 Uiso 1 1 calc R
C13B C -0.0011(13) 0.211(2) 1.0360(11) 0.141(9) Uani 1 1 d .
H13D H 0.0336 0.1555 1.0528 0.212 Uiso 1 1 calc R
H13E H 0.0055 0.2348 0.9850 0.212 Uiso 1 1 calc R
H13F H -0.0416 0.1660 1.0399 0.212 Uiso 1 1 calc R
C14A C 0.5764(7) 0.9657(12) 0.9161(6) 0.054(3) Uani 1 1 d .
C14B C -0.0532(7) 0.4311(16) 1.0684(8) 0.072(4) Uani 1 1 d .
C15A C 0.6228(9) 0.9668(17) 0.9744(8) 0.077(5) Uani 1 1 d .
H15A H 0.6182 1.0276 1.0121 0.093 Uiso 1 1 calc R
C15B C -0.0905(9) 0.416(2) 1.0064(9) 0.098(6) Uani 1 1 d .
H15B H -0.0802 0.3521 0.9718 0.117 Uiso 1 1 calc R
C16A C 0.6736(9) 0.885(2) 0.9787(8) 0.086(5) Uani 1 1 d .
H16A H 0.7014 0.8859 1.0201 0.103 Uiso 1 1 calc R
C16B C -0.1432(10) 0.493(3) 0.9943(9) 0.116(8) Uani 1 1 d .
H16B H -0.1696 0.4796 0.9525 0.139 Uiso 1 1 calc R
C17A C 0.6835(9) 0.8013(18) 0.9220(10) 0.093(6) Uani 1 1 d .
H17A H 0.7206 0.7498 0.9228 0.112 Uiso 1 1 calc R
C17B C -0.1578(9) 0.591(2) 1.0427(10) 0.108(7) Uani 1 1 d .
H17B H -0.1932 0.6453 1.0334 0.130 Uiso 1 1 calc R
C18A C 0.6395(7) 0.7905(14) 0.8625(8) 0.067(4) Uani 1 1 d .
H18A H 0.6468 0.7309 0.8247 0.080 Uiso 1 1 calc R
C18B C -0.1184(8) 0.6094(19) 1.1066(9) 0.086(5) Uani 1 1 d .
H18B H -0.1278 0.6759 1.1397 0.104 Uiso 1 1 calc R
C19A C 0.5849(7) 0.8683(13) 0.8594(6) 0.056(3) Uani 1 1 d .
C19B C -0.0647(7) 0.5273(15) 1.1209(8) 0.066(4) Uani 1 1 d .
N1A N 0.3586(6) 0.9143(11) 0.8339(6) 0.063(3) Uani 1 1 d .
N1B N 0.1497(6) 0.4732(11) 1.2203(7) 0.067(3) Uani 1 1 d .
N2A N 0.4784(6) 1.0545(10) 0.8632(6) 0.059(3) Uani 1 1 d .
N2B N 0.0417(6) 0.3455(12) 1.1394(8) 0.073(3) Uani 1 1 d .
O1A O 0.4348(5) 0.6983(8) 0.8278(5) 0.069(3) Uani 1 1 d .
O1B O 0.0783(4) 0.6945(8) 1.1866(5) 0.059(2) Uani 1 1 d .
O2A O 0.5419(4) 0.8529(8) 0.8056(4) 0.058(2) Uani 1 1 d .
O2B O -0.0285(4) 0.5527(9) 1.1811(5) 0.065(2) Uani 1 1 d .
Cl1A Cl 0.4167(3) 0.4548(6) 0.6801(4) 0.134(2) Uani 1 1 d .
Cl1B Cl 0.0634(9) 0.9387(9) 1.3406(8) 0.343(10) Uani 1 1 d .
Cu1A Cu 0.45170(8) 0.88437(15) 0.82224(8) 0.0552(4) Uani 1 1 d .
Cu1B Cu 0.06043(8) 0.51185(15) 1.18806(9) 0.0573(4) Uani 1 1 d .
Hg1A Hg 0.5000 0.57877(8) 0.7500 0.0626(3) Uani 1 2 d S
Hg1B Hg 0.0000 0.81259(9) 1.2500 0.0904(4) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1A C1A C2A 120.7(13) . .
O1A C1A C6A 120.8(13) . .
C2A C1A C6A 118.5(13) . .
O1B C1B C2B 119.1(13) . .
O1B C1B C6B 122.6(12) . .
C2B C1B C6B 118.1(13) . .
C1A C2A C3A 121.3(16) . .
C1A C2A H2A 119.3 . .
C3A C2A H2A 119.3 . .
C1B C2B C3B 122.5(15) . .
C1B C2B H2B 118.7 . .
C3B C2B H2B 118.7 . .
C4A C3A C2A 118.9(18) . .
C4A C3A H3A 120.5 . .
C2A C3A H3A 120.5 . .
C4B C3B C2B 119.5(15) . .
C4B C3B H3B 120.3 . .
C2B C3B H3B 120.3 . .
C5A C4A C3A 121.9(18) . .
C5A C4A H4A 119.1 . .
C3A C4A H4A 119.1 . .
C3B C4B C5B 119.6(15) . .
C3B C4B H4B 120.2 . .
C5B C4B H4B 120.2 . .
C4A C5A C6A 120.5(18) . .
C4A C5A H5A 119.7 . .
C6A C5A H5A 119.7 . .
C4B C5B C6B 121.2(15) . .
C4B C5B H5B 119.4 . .
C6B C5B H5B 119.4 . .
C5A C6A C1A 118.6(15) . .
C5A C6A C7A 118.8(16) . .
C1A C6A C7A 122.5(13) . .
C1B C6B C5B 118.6(13) . .
C1B C6B C7B 122.8(12) . .
C5B C6B C7B 118.4(13) . .
N1A C7A C6A 121.1(14) . .
N1A C7A C8A 122.2(16) . .
C6A C7A C8A 116.6(15) . .
N1B C7B C8B 124.3(15) . .
N1B C7B C6B 119.8(13) . .
C8B C7B C6B 115.9(15) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1A C9A C10A 113.0(14) . .
N1A C9A H9A1 109.0 . .
C10A C9A H9A1 109.0 . .
N1A C9A H9A2 109.0 . .
C10A C9A H9A2 109.0 . .
H9A1 C9A H9A2 107.8 . .
C10B C9B N1B 112.9(14) . .
C10B C9B H9B1 109.0 . .
N1B C9B H9B1 109.0 . .
C10B C9B H9B2 109.0 . .
N1B C9B H9B2 109.0 . .
H9B1 C9B H9B2 107.8 . .
C11A C10A C9A 113.8(14) . .
C11A C10A H10A 108.8 . .
C9A C10A H10A 108.8 . .
C11A C10A H10B 108.8 . .
C9A C10A H10B 108.8 . .
H10A C10A H10B 107.7 . .
C9B C10B C11B 116.5(15) . .
C9B C10B H10C 108.2 . .
C11B C10B H10C 108.2 . .
C9B C10B H10D 108.2 . .
C11B C10B H10D 108.2 . .
H10C C10B H10D 107.3 . .
N2A C11A C10A 110.9(11) . .
N2A C11A H11A 109.5 . .
C10A C11A H11A 109.5 . .
N2A C11A H11B 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 108.1 . .
N2B C11B C10B 109.7(14) . .
N2B C11B H11C 109.7 . .
C10B C11B H11C 109.7 . .
N2B C11B H11D 109.7 . .
C10B C11B H11D 109.7 . .
H11C C11B H11D 108.2 . .
N2A C12A C14A 120.1(12) . .
N2A C12A C13A 121.5(14) . .
C14A C12A C13A 118.4(13) . .
N2B C12B C14B 123.5(13) . .
N2B C12B C13B 118(2) . .
C14B C12B C13B 118.0(18) . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C15A C14A C19A 116.1(14) . .
C15A C14A C12A 121.4(13) . .
C19A C14A C12A 121.9(11) . .
C15B C14B C19B 122.6(18) . .
C15B C14B C12B 118.2(16) . .
C19B C14B C12B 118.9(14) . .
C16A C15A C14A 123.9(15) . .
C16A C15A H15A 118.1 . .
C14A C15A H15A 118.1 . .
C14B C15B C16B 120.2(19) . .
C14B C15B H15B 119.9 . .
C16B C15B H15B 119.9 . .
C15A C16A C17A 119.0(16) . .
C15A C16A H16A 120.5 . .
C17A C16A H16A 120.5 . .
C15B C16B C17B 121.0(17) . .
C15B C16B H16B 119.5 . .
C17B C16B H16B 119.5 . .
C16A C17A C18A 121.4(19) . .
C16A C17A H17A 119.3 . .
C18A C17A H17A 119.3 . .
C16B C17B C18B 119(2) . .
C16B C17B H17B 120.5 . .
C18B C17B H17B 120.5 . .
C19A C18A C17A 120.2(15) . .
C19A C18A H18A 119.9 . .
C17A C18A H18A 119.9 . .
C17B C18B C19B 120.5(18) . .
C17B C18B H18B 119.7 . .
C19B C18B H18B 119.7 . .
O2A C19A C18A 120.0(12) . .
O2A C19A C14A 121.0(13) . .
C18A C19A C14A 119.0(12) . .
O2B C19B C14B 126.2(15) . .
O2B C19B C18B 117.2(13) . .
C14B C19B C18B 116.6(15) . .
C7A N1A C9A 118.9(14) . .
C7A N1A Cu1A 126.3(11) . .
C9A N1A Cu1A 114.8(11) . .
C7B N1B C9B 116.1(13) . .
C7B N1B Cu1B 127.5(10) . .
C9B N1B Cu1B 115.5(10) . .
C12A N2A C11A 120.9(12) . .
C12A N2A Cu1A 123.2(9) . .
C11A N2A Cu1A 115.8(9) . .
C12B N2B C11B 122.9(14) . .
C12B N2B Cu1B 122.5(12) . .
C11B N2B Cu1B 114.3(11) . .
C1A O1A Cu1A 119.9(8) . .
C1A O1A Hg1A 126.2(8) . .
Cu1A O1A Hg1A 112.7(4) . .
C1B O1B Cu1B 123.4(8) . .
C1B O1B Hg1B 123.2(8) . .
Cu1B O1B Hg1B 111.6(4) . .
C19A O2A Cu1A 120.7(8) . .
C19A O2A Cu1A 131.4(8) . 2_656
Cu1A O2A Cu1A 101.8(4) . 2_656
C19B O2B Cu1B 122.9(9) . .
O2A Cu1A O1A 91.0(4) . .
O2A Cu1A N1A 177.1(4) . .
O1A Cu1A N1A 88.4(5) . .
O2A Cu1A N2A 86.8(4) . .
O1A Cu1A N2A 154.4(4) . .
N1A Cu1A N2A 95.0(5) . .
O2A Cu1A O2A 75.4(4) . 2_656
O1A Cu1A O2A 85.8(3) . 2_656
N1A Cu1A O2A 101.7(4) . 2_656
N2A Cu1A O2A 118.1(4) . 2_656
O2B Cu1B O1B 88.1(4) . .
O2B Cu1B N2B 89.0(5) . .
O1B Cu1B N2B 152.7(5) . .
O2B Cu1B N1B 166.6(4) . .
O1B Cu1B N1B 91.3(4) . .
N2B Cu1B N1B 97.5(5) . .
O1A Hg1A O1A 115.7(4) . 2_656
O1A Hg1A Cl1A 100.1(3) . .
O1A Hg1A Cl1A 112.1(3) 2_656 .
O1A Hg1A Cl1A 112.1(3) . 2_656
O1A Hg1A Cl1A 100.1(3) 2_656 2_656
Cl1A Hg1A Cl1A 117.6(3) . 2_656
O1B Hg1B O1B 117.3(4) 2_557 .
O1B Hg1B Cl1B 108.6(5) 2_557 .
O1B Hg1B Cl1B 103.6(5) . .
O1B Hg1B Cl1B 103.6(5) 2_557 2_557
O1B Hg1B Cl1B 108.6(5) . 2_557
Cl1B Hg1B Cl1B 115.7(5) . 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.318(14) .
C1A C2A 1.36(2) .
C1A C6A 1.42(2) .
C1B O1B 1.322(15) .
C1B C2B 1.350(19) .
C1B C6B 1.403(18) .
C2A C3A 1.382(19) .
C2A H2A 0.9300 .
C2B C3B 1.41(2) .
C2B H2B 0.9300 .
C3A C4A 1.38(3) .
C3A H3A 0.9300 .
C3B C4B 1.35(2) .
C3B H3B 0.9300 .
C4A C5A 1.32(3) .
C4A H4A 0.9300 .
C4B C5B 1.38(2) .
C4B H4B 0.9300 .
C5A C6A 1.41(2) .
C5A H5A 0.9300 .
C5B C6B 1.410(19) .
C5B H5B 0.9300 .
C6A C7A 1.48(2) .
C6B C7B 1.511(19) .
C7A N1A 1.288(18) .
C7A C8A 1.51(2) .
C7B N1B 1.286(18) .
C7B C8B 1.48(2) .
C8A H8A1 0.9600 .
C8A H8A2 0.9600 .
C8A H8A3 0.9600 .
C8B H8B1 0.9600 .
C8B H8B2 0.9600 .
C8B H8B3 0.9600 .
C9A N1A 1.482(19) .
C9A C10A 1.52(2) .
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
C9B C10B 1.45(2) .
C9B N1B 1.470(18) .
C9B H9B1 0.9700 .
C9B H9B2 0.9700 .
C10A C11A 1.51(2) .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C10B C11B 1.51(3) .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11A N2A 1.485(17) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C11B N2B 1.48(2) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12A N2A 1.303(17) .
C12A C14A 1.466(19) .
C12A C13A 1.483(18) .
C12B N2B 1.34(2) .
C12B C14B 1.48(2) .
C12B C13B 1.53(2) .
C13A H13A 0.9600 .
C13A H13B 0.9600 .
C13A H13C 0.9600 .
C13B H13D 0.9600 .
C13B H13E 0.9600 .
C13B H13F 0.9600 .
C14A C15A 1.40(2) .
C14A C19A 1.442(17) .
C14B C15B 1.35(2) .
C14B C19B 1.39(2) .
C15A C16A 1.35(2) .
C15A H15A 0.9300 .
C15B C16B 1.36(3) .
C15B H15B 0.9300 .
C16A C17A 1.35(2) .
C16A H16A 0.9300 .
C16B C17B 1.37(3) .
C16B H16B 0.9300 .
C17A C18A 1.39(2) .
C17A H17A 0.9300 .
C17B C18B 1.40(2) .
C17B H17B 0.9300 .
C18A C19A 1.382(19) .
C18A H18A 0.9300 .
C18B C19B 1.41(2) .
C18B H18B 0.9300 .
C19A O2A 1.310(14) .
C19B O2B 1.328(16) .
N1A Cu1A 1.962(13) .
N1B Cu1B 1.961(12) .
N2A Cu1A 1.975(11) .
N2B Cu1B 1.959(13) .
O1A Cu1A 1.952(9) .
O1A Hg1A 2.314(8) .
O1B Cu1B 1.918(8) .
O1B Hg1B 2.337(8) .
O2A Cu1A 1.918(9) .
O2A Cu1A 2.325(8) 2_656
O2B Cu1B 1.885(9) .
Cl1A Hg1A 2.466(6) .
Cl1B Hg1B 2.442(11) .
Cu1A O2A 2.325(8) 2_656
Hg1A O1A 2.314(8) 2_656
Hg1A Cl1A 2.466(6) 2_656
Hg1B O1B 2.337(8) 2_557
Hg1B Cl1B 2.442(11) 2_557
