#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:29:23 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153121 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220660.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_7220660
loop_
_publ_author_name
'Mocanu, Teodora'
'Raţ, Ciprian I.'
'Maxim, Catalin'
'Shova, Sergiu'
'Tudor, Violeta'
'Silvestru, Cristian'
'Andruh, Marius'
_publ_section_title
;
 Bis(4-pyridyl)mercury -- a new linear tecton in crystal engineering:
 coordination polymers and co-crystallization processes
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5474
_journal_paper_doi               10.1039/C5CE00388A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H60 Cl4 Cu4 Hg3 N10 O22'
_chemical_formula_weight         2054.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.840(3)
_cell_angle_beta                 97.235(3)
_cell_angle_gamma                93.608(5)
_cell_formula_units_Z            1
_cell_length_a                   8.0200(5)
_cell_length_b                   14.2120(6)
_cell_length_c                   14.6203(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1590.12(15)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'diamond 3'
_computing_publication_material  'diamond 3'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    Sir-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  stoe-ipds
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_laue_measured_fraction_full 0.968
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18726
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    8.771
_exptl_absorpt_correction_T_max  0.3025
_exptl_absorpt_correction_T_min  0.1492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      12.039
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+6.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3726
_reflns_number_total             5572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00388a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220659--7220664.cif.
;
_cod_original_cell_volume        1590.12(14)
_cod_database_code               7220660
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3437(14) 0.0966(8) 0.2404(8) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.3980(16) 0.0438(10) 0.3031(9) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.4820 0.0724 0.3545 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3302(16) -0.0514(9) 0.2913(9) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.3696 -0.0849 0.3353 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1541(15) -0.0456(8) 0.1582(9) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.0672 -0.0755 0.1089 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2169(16) 0.0484(9) 0.1638(9) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.1766 0.0795 0.1180 0.054 Uiso 1 1 calc R U . . .
C6 C 0.684(3) 0.4218(12) 0.3631(10) 0.086(6) Uani 1 1 d . . . . .
H6 H 0.6926 0.3915 0.4126 0.104 Uiso 1 1 calc R U . . .
C7 C 0.772(2) 0.5101(12) 0.3760(11) 0.079(5) Uani 1 1 d . . . . .
H7 H 0.8432 0.5376 0.4335 0.095 Uiso 1 1 calc R U . . .
C8 C 0.5699(17) 0.4267(9) 0.2085(10) 0.054(4) Uani 1 1 d . . . . .
H8 H 0.4989 0.4008 0.1508 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6641(16) 0.5153(9) 0.2252(9) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.6599 0.5462 0.1762 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5818(15) 0.3763(9) 0.2785(9) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.759(3) 0.1791(15) 0.0793(13) 0.104(7) Uani 1 1 d . . . . .
H12 H 0.7230 0.1961 0.0232 0.125 Uiso 1 1 calc R U . . .
C13 C 0.7506(19) 0.0783(14) 0.1851(11) 0.068(4) Uani 1 1 d . . . . .
H13 H 0.7071 0.0233 0.2009 0.081 Uiso 1 1 calc R U . . .
C14 C 0.870(2) 0.1423(18) 0.2480(15) 0.094(6) Uani 1 1 d . . . . .
H14 H 0.9080 0.1282 0.3053 0.112 Uiso 1 1 calc R U . . .
C16 C 0.881(3) 0.2385(15) 0.1480(13) 0.094(6) Uani 1 1 d . . . . .
H16 H 0.9292 0.2933 0.1337 0.112 Uiso 1 1 calc R U . . .
C17B C 1.021(3) 0.5511(16) 0.157(2) 0.066(7) Uani 0.6 1 d D . P A 1
H17A H 0.9439 0.5442 0.0985 0.080 Uiso 0.6 1 calc R U P A 1
H17B H 0.9872 0.4996 0.1856 0.080 Uiso 0.6 1 calc R U P A 1
C18B C 1.153(5) 0.529(3) 0.115(3) 0.060(5) Uiso 0.4 1 d D . P A 2
H18A H 1.1898 0.4638 0.1033 0.072 Uiso 0.4 1 calc R U P A 2
H18B H 1.0599 0.5282 0.0654 0.072 Uiso 0.4 1 calc R U P A 2
C19B C 1.245(3) 0.6075(16) 0.0736(16) 0.060(5) Uiso 0.6 1 d D . P A 1
H19A H 1.3360 0.5836 0.0390 0.072 Uiso 0.6 1 calc R U P A 1
H19B H 1.1485 0.6118 0.0282 0.072 Uiso 0.6 1 calc R U P A 1
C20 C 0.818(2) 0.8548(11) 0.4816(12) 0.075(5) Uani 1 1 d . . . . .
H20A H 0.9342 0.8712 0.5122 0.091 Uiso 1 1 calc R U . . .
H20B H 0.7456 0.8772 0.5296 0.091 Uiso 1 1 calc R U . . .
C21 C 0.7864(19) 0.9056(11) 0.4052(13) 0.072(5) Uani 1 1 d . . . . .
H21A H 0.7697 0.9731 0.4343 0.086 Uiso 1 1 calc R U . . .
H21B H 0.6828 0.8752 0.3635 0.086 Uiso 1 1 calc R U . . .
C22 C 0.9277(18) 0.9042(9) 0.3449(10) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.8941 0.9341 0.2937 0.063 Uiso 1 1 calc R U . . .
H22B H 1.0276 0.9428 0.3844 0.063 Uiso 1 1 calc R U . . .
C33 C 0.691(2) 0.0942(12) 0.0949(11) 0.064(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7157(5) 0.7565(3) 0.0397(3) 0.0614(9) Uani 1 1 d . . . . .
Cl2 Cl 0.3151(4) 0.7504(3) 0.4587(2) 0.0587(9) Uani 1 1 d . . . . .
Cu1 Cu 0.88394(17) 0.68920(9) 0.32599(10) 0.0365(3) Uani 1 1 d . . . . .
Cu2 Cu 1.11477(18) 0.76759(10) 0.21245(10) 0.0401(3) Uani 1 1 d D . . . .
Hg1 Hg 0.45203(7) 0.23850(3) 0.25883(4) 0.04912(17) Uani 1 1 d . . . . .
Hg2 Hg 0.5000 0.0000 0.0000 0.0710(3) Uani 1 2 d S . P . .
N1 N 0.2094(12) -0.0965(7) 0.2185(7) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.7613(13) 0.5593(7) 0.3083(7) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.937(2) 0.2253(11) 0.2327(10) 0.080(4) Uani 1 1 d . . . . .
N4B N 1.249(3) 0.7005(18) 0.1116(18) 0.050(4) Uiso 0.4 1 d D . P A 2
H4BA H 1.1854 0.6971 0.0496 0.060 Uiso 0.4 1 calc R U P A 2
H4BB H 1.3527 0.7421 0.1179 0.060 Uiso 0.4 1 calc R U P A 2
N5 N 0.7844(17) 0.7475(9) 0.4430(9) 0.067(3) Uani 1 1 d . . . . .
H5A H 0.6630 0.7308 0.4289 0.080 Uiso 1 1 calc R U . . .
H5B H 0.8269 0.7173 0.4925 0.080 Uiso 1 1 calc R U . . .
O1 O 1.0136(10) 0.6456(5) 0.2225(6) 0.0420(19) Uani 1 1 d D . . . .
O2 O 0.9675(10) 0.8093(5) 0.3055(6) 0.0420(19) Uani 1 1 d . . . . .
O1W O 1.156(2) 0.3519(11) 0.3888(9) 0.133(6) Uani 1 1 d D U . . .
O3 O 0.1650(12) 0.6862(10) 0.4493(8) 0.086(4) Uani 1 1 d . . . . .
O4 O 0.274(2) 0.8516(10) 0.4974(11) 0.116(5) Uani 1 1 d . . . . .
O5 O 0.4504(14) 0.7320(10) 0.5241(9) 0.086(4) Uani 1 1 d . . . . .
O6 O 0.3693(13) 0.7438(9) 0.3689(7) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.8925(14) 0.7660(12) 0.0664(10) 0.106(5) Uani 1 1 d . . . . .
O8 O 0.6484(18) 0.6637(11) 0.0373(12) 0.116(5) Uani 1 1 d . . . . .
O9 O 0.647(3) 0.8238(16) 0.1026(16) 0.184(10) Uani 1 1 d . . . . .
O10 O 0.678(2) 0.7719(16) -0.0525(12) 0.158(8) Uani 1 1 d . . . . .
H1WA H 1.226(3) 0.3135(17) 0.404(2) 0.13(2) Uiso 1 1 d D U . . .
H1WB H 1.105(4) 0.334(3) 0.3310(11) 0.09(6) Uiso 1 1 d D . . . .
C19A C 1.296(4) 0.600(2) 0.110(3) 0.060(5) Uiso 0.4 1 d D . P A 2
H19C H 1.3831 0.6052 0.1641 0.072 Uiso 0.4 1 calc R U P A 2
H19D H 1.3433 0.5741 0.0524 0.072 Uiso 0.4 1 calc R U P A 2
C17A C 1.092(5) 0.555(2) 0.211(3) 0.066(7) Uani 0.4 1 d D . P A 2
H17C H 1.0119 0.5034 0.2151 0.080 Uiso 0.4 1 calc R U P A 2
H17D H 1.1872 0.5631 0.2612 0.080 Uiso 0.4 1 calc R U P A 2
N4A N 1.300(2) 0.7041(13) 0.1444(12) 0.050(4) Uiso 0.6 1 d D . P A 1
H4AA H 1.3469 0.7484 0.1114 0.060 Uiso 0.6 1 calc R U P A 1
H4AB H 1.3890 0.6954 0.1919 0.060 Uiso 0.6 1 calc R U P A 1
C18A C 1.199(3) 0.543(2) 0.1353(19) 0.060(5) Uiso 0.6 1 d D . P A 1
H18C H 1.2101 0.4751 0.1028 0.072 Uiso 0.6 1 calc R U P A 1
H18D H 1.2765 0.5602 0.1948 0.072 Uiso 0.6 1 calc R U P A 1
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'
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'
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'
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 C5 116.3(10) . .
C2 C1 Hg1 120.2(8) . .
C5 C1 Hg1 123.4(8) . .
C1 C2 C3 121.3(11) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
N1 C3 C2 122.0(11) . .
N1 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
N1 C4 C5 124.3(11) . .
N1 C4 H4 117.9 . .
C5 C4 H4 117.9 . .
C4 C5 C1 118.8(11) . .
C4 C5 H5 120.6 . .
C1 C5 H5 120.6 . .
C7 C6 C10 121.4(13) . .
C7 C6 H6 119.3 . .
C10 C6 H6 119.3 . .
N2 C7 C6 122.3(13) . .
N2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C9 C8 C10 119.4(11) . .
C9 C8 H8 120.3 . .
C10 C8 H8 120.3 . .
N2 C9 C8 123.4(11) . .
N2 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
C6 C10 C8 116.5(11) . .
C6 C10 Hg1 120.8(9) . .
C8 C10 Hg1 122.7(8) . .
C33 C12 C16 119.0(17) . .
C33 C12 H12 120.5 . .
C16 C12 H12 120.5 . .
C14 C13 C33 120.7(18) . .
C14 C13 H13 119.7 . .
C33 C13 H13 119.7 . .
N3 C14 C13 124.0(17) . .
N3 C14 H14 118.0 . .
C13 C14 H14 118.0 . .
N3 C16 C12 126.4(19) . .
N3 C16 H16 116.8 . .
C12 C16 H16 116.8 . .
O1 C17B C18A 109.0(18) . .
O1 C17B H17A 109.9 . .
C18A C17B H17A 109.9 . .
O1 C17B H17B 109.9 . .
C18A C17B H17B 109.9 . .
H17A C17B H17B 108.3 . .
C19A C18B C17A 112(3) . .
C19A C18B H18A 109.3 . .
C17A C18B H18A 109.3 . .
C19A C18B H18B 109.3 . .
C17A C18B H18B 109.3 . .
H18A C18B H18B 108.0 . .
N4A C19B C18A 103.2(19) . .
N4A C19B H19A 111.1 . .
C18A C19B H19A 111.1 . .
N4A C19B H19B 111.1 . .
C18A C19B H19B 111.1 . .
H19A C19B H19B 109.1 . .
N5 C20 C21 111.5(14) . .
N5 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
N5 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C20 C21 C22 114.2(13) . .
C20 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
C20 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
O2 C22 C21 112.2(11) . .
O2 C22 H22A 109.2 . .
C21 C22 H22A 109.2 . .
O2 C22 H22B 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C12 C33 C13 115.4(16) . .
C12 C33 Hg2 123.3(13) . .
C13 C33 Hg2 121.1(13) . .
O9 Cl1 O8 109.8(15) . .
O9 Cl1 O7 109.7(12) . .
O8 Cl1 O7 110.1(9) . .
O9 Cl1 O10 109.0(15) . .
O8 Cl1 O10 109.1(10) . .
O7 Cl1 O10 109.2(10) . .
O6 Cl2 O3 111.4(7) . .
O6 Cl2 O5 109.6(7) . .
O3 Cl2 O5 112.2(6) . .
O6 Cl2 O4 108.2(9) . .
O3 Cl2 O4 107.5(9) . .
O5 Cl2 O4 107.8(8) . .
O2 Cu1 O1 77.7(3) . .
O2 Cu1 N2 162.9(4) . .
O1 Cu1 N2 94.7(4) . .
O2 Cu1 N5 96.7(4) . .
O1 Cu1 N5 170.8(4) . .
N2 Cu1 N5 92.6(5) . .
O2 Cu1 Cu2 38.9(2) . .
O1 Cu1 Cu2 39.0(2) . .
N2 Cu1 Cu2 133.1(3) . .
N5 Cu1 Cu2 134.3(3) . .
O1 Cu2 O2 77.8(3) . .
O1 Cu2 N1 172.3(4) . 1_665
O2 Cu2 N1 94.8(4) . 1_665
O1 Cu2 N4B 92.4(8) . .
O2 Cu2 N4B 170.0(8) . .
N1 Cu2 N4B 95.1(8) 1_665 .
O1 Cu2 N4A 93.1(6) . .
O2 Cu2 N4A 162.7(6) . .
N1 Cu2 N4A 93.5(6) 1_665 .
O1 Cu2 Cu1 39.6(2) . .
O2 Cu2 Cu1 38.5(2) . .
N1 Cu2 Cu1 132.8(3) 1_665 .
N4B Cu2 Cu1 131.8(8) . .
N4A Cu2 Cu1 129.6(5) . .
C1 Hg1 C10 174.9(5) . .
C33 Hg2 C33 180.0 . 2_655
C4 N1 C3 117.3(10) . .
C4 N1 Cu2 124.5(8) . 1_445
C3 N1 Cu2 118.1(8) . 1_445
C9 N2 C7 116.9(10) . .
C9 N2 Cu1 119.8(8) . .
C7 N2 Cu1 123.3(9) . .
C16 N3 C14 114.5(17) . .
C19A N4B Cu2 119(2) . .
C19A N4B H4BA 107.7 . .
Cu2 N4B H4BA 107.7 . .
C19A N4B H4BB 107.7 . .
Cu2 N4B H4BB 107.7 . .
H4BA N4B H4BB 107.1 . .
C20 N5 Cu1 116.0(9) . .
C20 N5 H5A 108.3 . .
Cu1 N5 H5A 108.3 . .
C20 N5 H5B 108.3 . .
Cu1 N5 H5B 108.3 . .
H5A N5 H5B 107.4 . .
C17B O1 Cu2 125.5(13) . .
C17A O1 Cu2 126.1(17) . .
C17B O1 Cu1 132.6(12) . .
C17A O1 Cu1 120.9(15) . .
Cu2 O1 Cu1 101.4(4) . .
C22 O2 Cu1 129.3(8) . .
C22 O2 Cu2 128.1(7) . .
Cu1 O2 Cu2 102.6(4) . .
H1WA O1W H1WB 115.25(14) . .
N4B C19A C18B 115(3) . .
N4B C19A H19C 108.5 . .
C18B C19A H19C 108.5 . .
N4B C19A H19D 108.5 . .
C18B C19A H19D 108.5 . .
H19C C19A H19D 107.5 . .
O1 C17A C18B 110(3) . .
O1 C17A H17C 109.8 . .
C18B C17A H17C 109.8 . .
O1 C17A H17D 109.8 . .
C18B C17A H17D 109.8 . .
H17C C17A H17D 108.2 . .
C19B N4A Cu2 114.9(14) . .
C19B N4A H4AA 108.5 . .
Cu2 N4A H4AA 108.5 . .
C19B N4A H4AB 108.5 . .
Cu2 N4A H4AB 108.5 . .
H4AA N4A H4AB 107.5 . .
C17B C18A C19B 112(2) . .
C17B C18A H18C 109.2 . .
C19B C18A H18C 109.2 . .
C17B C18A H18D 109.2 . .
C19B C18A H18D 109.2 . .
H18C C18A H18D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.374(18) .
C1 C5 1.410(16) .
C1 Hg1 2.083(10) .
C2 C3 1.385(16) .
C2 H2 0.9300 .
C3 N1 1.340(15) .
C3 H3 0.9300 .
C4 N1 1.330(15) .
C4 C5 1.376(16) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.36(2) .
C6 C10 1.373(19) .
C6 H6 0.9300 .
C7 N2 1.346(17) .
C7 H7 0.9300 .
C8 C9 1.374(16) .
C8 C10 1.390(17) .
C8 H8 0.9300 .
C9 N2 1.336(15) .
C9 H9 0.9300 .
C10 Hg1 2.093(11) .
C12 C33 1.38(3) .
C12 C16 1.38(3) .
C12 H12 0.9300 .
C13 C14 1.35(3) .
C13 C33 1.42(2) .
C13 H13 0.9300 .
C14 N3 1.35(3) .
C14 H14 0.9300 .
C16 N3 1.33(2) .
C16 H16 0.9300 .
C17B O1 1.445(18) .
C17B C18A 1.51(2) .
C17B H17A 0.9700 .
C17B H17B 0.9700 .
C18B C19A 1.50(2) .
C18B C17A 1.50(2) .
C18B H18A 0.9700 .
C18B H18B 0.9700 .
C19B N4A 1.49(2) .
C19B C18A 1.51(2) .
C19B H19A 0.9700 .
C19B H19B 0.9700 .
C20 N5 1.478(19) .
C20 C21 1.48(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.52(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O2 1.398(14) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C33 Hg2 2.078(17) .
Cl1 O9 1.343(16) .
Cl1 O8 1.383(13) .
Cl1 O7 1.411(11) .
Cl1 O10 1.419(14) .
Cl2 O6 1.417(11) .
Cl2 O3 1.435(11) .
Cl2 O5 1.436(10) .
Cl2 O4 1.479(13) .
Cu1 O2 1.902(7) .
Cu1 O1 1.937(8) .
Cu1 N2 1.977(9) .
Cu1 N5 1.988(11) .
Cu1 Cu2 2.9809(19) .
Cu2 O1 1.915(7) .
Cu2 O2 1.918(8) .
Cu2 N1 2.006(9) 1_665
Cu2 N4B 2.014(17) .
Cu2 N4A 2.021(14) .
Hg2 C33 2.078(17) 2_655
N1 Cu2 2.006(9) 1_445
N4B C19A 1.49(3) .
N4B H4BA 0.9700 .
N4B H4BB 0.9700 .
N5 H5A 0.9700 .
N5 H5B 0.9700 .
O1 C17A 1.45(2) .
O1W H1WA 0.8585(7) .
O1W H1WB 0.8585(7) .
C19A H19C 0.9700 .
C19A H19D 0.9700 .
C17A H17C 0.9700 .
C17A H17D 0.9700 .
N4A H4AA 0.9700 .
N4A H4AB 0.9700 .
C18A H18C 0.9700 .
C18A H18D 0.9700 .
