#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055140.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_7055140
loop_
_publ_author_name
'Bansal, Deepak'
'Pandey, Saurabh'
'Hundal, Geeta'
'Gupta, Rajeev'
_publ_section_title
;
 Heterometallic coordination polymers: syntheses, structures and
 heterogeneous catalytic applications
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              9772
_journal_paper_doi               10.1039/C5NJ01223F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 Cd Co N10 O4 S4,Cl O4, C H4 O'
_chemical_formula_sum            'C26 H22 Cl Co Hg N10 O4 S4'
_chemical_formula_weight         961.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   43.8659(11)
_cell_length_b                   43.8659(11)
_cell_length_c                   9.5410(3)
_cell_measurement_reflns_used    6943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.25
_cell_volume                     15899.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et. al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    5.169
_exptl_absorpt_correction_T_max  0.4736
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.286
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0513
_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)+(0.0776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                4026
_reflns_number_total             6943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01223f2.cif
_cod_data_source_block           HCP4
_cod_depositor_comments
'Adding full bibliography for 7055138--7055141.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7055140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.09515(16) 0.36163(16) 0.6338(6) 0.0297(14) Uani 1 1 d . . .
C2 C 0.08080(18) 0.32550(18) 0.6309(7) 0.0374(16) Uani 1 1 d . . .
H2 H 0.0614 0.3108 0.6858 0.045 Uiso 1 1 calc R . .
C3 C 0.0964(2) 0.31192(19) 0.5434(8) 0.0433(18) Uani 1 1 d . . .
H3 H 0.0870 0.2877 0.5378 0.052 Uiso 1 1 calc R . .
C4 C 0.12549(18) 0.33388(17) 0.4646(7) 0.0360(15) Uani 1 1 d . . .
H4 H 0.1360 0.3247 0.4066 0.043 Uiso 1 1 calc R . .
C5 C 0.13850(17) 0.36907(17) 0.4734(6) 0.0291(14) Uani 1 1 d . . .
C6 C 0.17017(17) 0.39712(17) 0.3992(6) 0.0295(14) Uani 1 1 d . . .
C7 C 0.20408(17) 0.45797(17) 0.3671(7) 0.0365(16) Uani 1 1 d D . .
C8 C 0.2541(3) 0.5158(3) 0.3196(13) 0.106(4) Uani 1 1 d D . .
H8BC H 0.2456 0.5325 0.3206 0.127 Uiso 0.685(5) 1 calc PR A 2
H8BD H 0.2796 0.5291 0.3239 0.127 Uiso 0.685(5) 1 calc PR A 2
H8AA H 0.2563 0.5388 0.3085 0.127 Uiso 0.315(5) 1 calc PR A 1
H8AB H 0.2761 0.5185 0.3546 0.127 Uiso 0.315(5) 1 calc PR A 1
C9 C 0.2432(3) 0.4958(3) 0.1920(11) 0.092(4) Uani 1 1 d D A .
H9AA H 0.2638 0.5026 0.1343 0.110 Uiso 0.315(5) 1 calc PR A 1
H9AB H 0.2278 0.5019 0.1413 0.110 Uiso 0.315(5) 1 calc PR A 1
H9BC H 0.2603 0.4892 0.1628 0.110 Uiso 0.685(5) 1 calc PR A 2
H9BD H 0.2403 0.5092 0.1175 0.110 Uiso 0.685(5) 1 calc PR A 2
C10 C 0.08168(16) 0.38160(17) 0.7136(6) 0.0315(14) Uani 1 1 d . . .
C11 C 0.09381(16) 0.43840(17) 0.7641(6) 0.0323(14) Uani 1 1 d D . .
C12 C 0.0776(5) 0.4838(5) 0.8224(15) 0.069(5) Uani 0.55 1 d PD B 1
H12A H 0.0942 0.5066 0.7838 0.083 Uiso 0.55 1 calc PR B 1
H12B H 0.0573 0.4846 0.8571 0.083 Uiso 0.55 1 calc PR B 1
C12' C 0.0631(5) 0.4698(7) 0.8546(17) 0.069(5) Uani 0.45 1 d PD B 2
H12C H 0.0640 0.4921 0.8392 0.083 Uiso 0.45 1 calc PR B 2
H12D H 0.0416 0.4543 0.9047 0.083 Uiso 0.45 1 calc PR B 2
C13 C 0.0939(3) 0.4751(3) 0.9348(11) 0.087(3) Uani 1 1 d DU . .
H13A H 0.0769 0.4629 1.0085 0.104 Uiso 0.55 1 calc PR B 1
H13B H 0.1131 0.4965 0.9740 0.104 Uiso 0.55 1 calc PR B 1
H13C H 0.0875 0.4698 1.0327 0.104 Uiso 0.45 1 calc PR B 2
H13D H 0.1123 0.4996 0.9283 0.104 Uiso 0.45 1 calc PR B 2
C14 C 0.18056(16) 0.49982(16) 0.6604(6) 0.0271(13) Uani 1 1 d . . .
C15 C 0.1910(2) 0.53437(19) 0.6705(8) 0.0475(18) Uani 1 1 d . . .
H15 H 0.2077 0.5485 0.7367 0.057 Uiso 1 1 calc R . .
C16 C 0.1761(2) 0.5488(2) 0.5790(10) 0.059(2) Uani 1 1 d . . .
H16 H 0.1833 0.5727 0.5833 0.071 Uiso 1 1 calc R . .
C17 C 0.1508(2) 0.52717(19) 0.4825(8) 0.0449(18) Uani 1 1 d . . .
H17 H 0.1400 0.5359 0.4236 0.054 Uiso 1 1 calc R . .
C18 C 0.14196(17) 0.49202(16) 0.4768(7) 0.0314(14) Uani 1 1 d . . .
C19 C 0.11556(17) 0.46467(17) 0.3800(7) 0.0326(15) Uani 1 1 d . . .
C20 C 0.09570(17) 0.40665(17) 0.3049(6) 0.0332(15) Uani 1 1 d D A .
C21 C 0.0463(4) 0.3563(4) 0.1741(13) 0.083(5) Uani 0.74 1 d PDU A 1
H21A H 0.0336 0.3308 0.1708 0.100 Uiso 0.74 1 calc PR A 1
H21B H 0.0324 0.3648 0.1261 0.100 Uiso 0.74 1 calc PR A 1
C22 C 0.0821(4) 0.3711(3) 0.1066(15) 0.068(5) Uani 0.74 1 d PDU A 1
H22A H 0.0910 0.3549 0.1182 0.082 Uiso 0.74 1 calc PR A 1
H22B H 0.0809 0.3751 0.0073 0.082 Uiso 0.74 1 calc PR A 1
C23 C 0.19129(16) 0.47939(17) 0.7510(6) 0.0292(14) Uani 1 1 d . . .
C24 C 0.17616(19) 0.42135(18) 0.8094(7) 0.0382(16) Uani 1 1 d D . .
C25 C 0.2027(6) 0.3896(6) 0.9237(15) 0.095(6) Uani 0.56 1 d PDU . 1
H25A H 0.2013 0.3672 0.9412 0.114 Uiso 0.56 1 calc PR . 1
H25B H 0.2266 0.4084 0.9403 0.114 Uiso 0.56 1 calc PR . 1
C25' C 0.1883(8) 0.3766(7) 0.9121(15) 0.095(6) Uani 0.44 1 d PDU . 2
H25C H 0.1772 0.3517 0.8897 0.114 Uiso 0.44 1 calc PR . 2
H25D H 0.2092 0.3828 0.9676 0.114 Uiso 0.44 1 calc PR . 2
C26 C 0.1775(6) 0.3939(5) 1.0149(14) 0.067(6) Uani 0.56 1 d PDU . 1
H26A H 0.1885 0.4046 1.1036 0.081 Uiso 0.56 1 calc PR . 1
H26B H 0.1569 0.3712 1.0336 0.081 Uiso 0.56 1 calc PR . 1
Co1 Co 0.14121(2) 0.43107(2) 0.55957(8) 0.02155(18) Uani 1 1 d . . .
Hg Hg 0.152422(12) 0.450853(10) 0.06335(4) 0.06893(17) Uani 1 1 d . . .
N1 N 0.12329(13) 0.38229(13) 0.5567(5) 0.0249(11) Uani 1 1 d . A .
N2 N 0.17590(12) 0.42964(13) 0.4308(5) 0.0246(11) Uani 1 1 d . A .
N4 N 0.10179(13) 0.41646(13) 0.6892(5) 0.0274(11) Uani 1 1 d . . .
N5 N 0.1075(2) 0.4525(2) 0.8820(7) 0.0608(19) Uani 1 1 d D . .
N6 N 0.15629(13) 0.47918(13) 0.5643(5) 0.0251(11) Uani 1 1 d . A .
N7 N 0.11465(13) 0.43383(13) 0.4001(5) 0.0263(11) Uani 1 1 d . A .
N8 N 0.10550(19) 0.40536(17) 0.1813(6) 0.0546(17) Uani 1 1 d D A .
N9 N 0.17337(13) 0.44494(13) 0.7197(5) 0.0264(11) Uani 1 1 d . A .
N10 N 0.1674(2) 0.41726(17) 0.9372(6) 0.0553(18) Uani 1 1 d D . .
O1 O 0.05572(12) 0.36659(13) 0.7915(5) 0.0457(12) Uani 1 1 d . . .
O2 O 0.18810(13) 0.38924(13) 0.3265(5) 0.0429(12) Uani 1 1 d . . .
O3 O 0.21438(13) 0.49372(13) 0.8410(5) 0.0440(12) Uani 1 1 d . . .
O4 O 0.09836(13) 0.47116(14) 0.2977(6) 0.0466(13) Uani 1 1 d . . .
Cl Cl 0.17497(7) 0.51063(7) 0.1150(3) 0.0825(8) Uani 1 1 d . A .
S1 S 0.23781(9) 0.48852(8) 0.4647(3) 0.0555(10) Uani 0.685(5) 1 d PD A 2
N3 N 0.2211(6) 0.4903(4) 0.419(2) 0.0555(10) Uani 0.315(5) 1 d PD A 1
H3A H 0.2154 0.4969 0.4949 0.067 Uiso 0.315(5) 1 calc PR A 1
S1' S 0.2241(2) 0.45605(18) 0.2122(7) 0.0556(18) Uani 0.315(5) 1 d PD A 1
N3' N 0.2064(3) 0.4617(3) 0.2294(10) 0.0556(18) Uani 0.685(5) 1 d PD A 2
S2 S 0.06454(7) 0.45048(7) 0.6900(2) 0.0639(6) Uani 1 1 d D . .
S3 S 0.05455(5) 0.37191(6) 0.3578(2) 0.0583(6) Uani 1 1 d D . .
S4 S 0.18879(16) 0.39165(17) 0.7429(8) 0.0634(18) Uani 0.56 1 d PDU . 1
C22A C 0.0729(7) 0.3771(6) 0.107(3) 0.044(10) Uani 0.26 1 d PDU A 2
H22C H 0.0578 0.3865 0.0811 0.052 Uiso 0.26 1 calc PR A 2
H22D H 0.0797 0.3699 0.0221 0.052 Uiso 0.26 1 calc PR A 2
C21A C 0.0531(11) 0.3457(7) 0.203(3) 0.062(11) Uani 0.26 1 d PDU A 2
H21C H 0.0654 0.3329 0.2179 0.074 Uiso 0.26 1 calc PR A 2
H21D H 0.0293 0.3299 0.1710 0.074 Uiso 0.26 1 calc PR A 2
C26A C 0.1635(7) 0.3834(5) 0.994(2) 0.071(8) Uani 0.44 1 d PDU . 2
H26C H 0.1694 0.3858 1.0931 0.085 Uiso 0.44 1 calc PR . 2
H26D H 0.1395 0.3643 0.9827 0.085 Uiso 0.44 1 calc PR . 2
S4A S 0.2011(2) 0.4029(2) 0.7471(11) 0.0634(18) Uani 0.44 1 d PDU . 2
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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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'
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 120.4(6) . .
N1 C1 C10 112.9(5) . .
C2 C1 C10 126.7(6) . .
C1 C2 C3 117.7(6) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 118.6(6) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 120.8(6) . .
N1 C5 C6 112.5(5) . .
C4 C5 C6 126.7(6) . .
O2 C6 N2 128.2(6) . .
O2 C6 C5 120.0(6) . .
N2 C6 C5 111.6(5) . .
N3' C7 N3 105.7(11) . .
N3' C7 N2 121.9(7) . .
N3 C7 N2 124.8(9) . .
N3' C7 S1 117.7(6) . .
N3 C7 S1 31.4(12) . .
N2 C7 S1 120.3(5) . .
N3' C7 S1' 32.2(6) . .
N3 C7 S1' 110.0(9) . .
N2 C7 S1' 125.2(5) . .
S1 C7 S1' 104.0(4) . .
C9 C8 N3 99.5(10) . .
C9 C8 S1 111.0(7) . .
N3 C8 S1 30.5(10) . .
C9 C8 H8BC 109.4 . .
N3 C8 H8BC 88.3 . .
S1 C8 H8BC 109.4 . .
C9 C8 H8BD 109.4 . .
N3 C8 H8BD 138.8 . .
S1 C8 H8BD 109.4 . .
H8BC C8 H8BD 108.0 . .
C9 C8 H8AA 111.9 . .
N3 C8 H8AA 111.9 . .
S1 C8 H8AA 126.8 . .
H8BC C8 H8AA 25.2 . .
H8BD C8 H8AA 84.1 . .
C9 C8 H8AB 111.9 . .
N3 C8 H8AB 111.9 . .
S1 C8 H8AB 81.4 . .
H8BC C8 H8AB 129.4 . .
H8BD C8 H8AB 30.0 . .
H8AA C8 H8AB 109.6 . .
C8 C9 S1' 114.6(8) . .
C8 C9 N3' 104.7(8) . .
S1' C9 N3' 34.9(5) . .
C8 C9 H9AA 108.6 . .
S1' C9 H9AA 108.6 . .
N3' C9 H9AA 139.9 . .
C8 C9 H9AB 108.6 . .
S1' C9 H9AB 108.6 . .
N3' C9 H9AB 81.6 . .
H9AA C9 H9AB 107.6 . .
C8 C9 H9BC 110.8 . .
S1' C9 H9BC 76.1 . .
N3' C9 H9BC 110.8 . .
H9AA C9 H9BC 35.6 . .
H9AB C9 H9BC 133.4 . .
C8 C9 H9BD 110.8 . .
S1' C9 H9BD 128.6 . .
N3' C9 H9BD 110.8 . .
H9AA C9 H9BD 77.3 . .
H9AB C9 H9BD 31.7 . .
H9BC C9 H9BD 108.9 . .
O1 C10 N4 127.7(6) . .
O1 C10 C1 121.7(6) . .
N4 C10 C1 110.6(5) . .
N5 C11 N4 125.0(6) . .
N5 C11 S2 116.3(5) . .
N4 C11 S2 118.7(5) . .
C13 C12 S2 108.0(10) . .
C13 C12 H12A 110.1 . .
S2 C12 H12A 110.1 . .
C13 C12 H12B 110.1 . .
S2 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
C13 C12' S2 106.4(11) . .
C13 C12' H12C 110.4 . .
S2 C12' H12C 110.4 . .
C13 C12' H12D 110.4 . .
S2 C12' H12D 110.4 . .
H12C C12' H12D 108.6 . .
C12 C13 C12' 27.7(10) . .
C12 C13 N5 110.0(9) . .
C12' C13 N5 111.4(10) . .
C12 C13 H13A 109.7 . .
C12' C13 H13A 83.9 . .
N5 C13 H13A 109.7 . .
C12 C13 H13B 109.7 . .
C12' C13 H13B 129.7 . .
N5 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C12 C13 H13C 131.2 . .
C12' C13 H13C 109.4 . .
N5 C13 H13C 109.4 . .
H13A C13 H13C 28.1 . .
H13B C13 H13C 82.5 . .
C12 C13 H13D 84.7 . .
C12' C13 H13D 109.4 . .
N5 C13 H13D 109.4 . .
H13A C13 H13D 129.9 . .
H13B C13 H13D 27.6 . .
H13C C13 H13D 108.0 . .
C15 C14 N6 120.7(6) . .
C15 C14 C23 127.3(6) . .
N6 C14 C23 111.9(5) . .
C14 C15 C16 119.0(7) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 119.6(7) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 117.8(7) . .
C16 C17 H17 121.1 . .
C18 C17 H17 121.1 . .
N6 C18 C17 121.2(6) . .
N6 C18 C19 112.8(6) . .
C17 C18 C19 125.9(6) . .
O4 C19 N7 128.0(6) . .
O4 C19 C18 122.1(6) . .
N7 C19 C18 109.8(6) . .
N8 C20 N7 125.1(6) . .
N8 C20 S3 117.0(5) . .
N7 C20 S3 118.0(5) . .
C22 C21 S3 105.9(9) . .
C22 C21 H21A 110.5 . .
S3 C21 H21A 110.5 . .
C22 C21 H21B 110.5 . .
S3 C21 H21B 110.5 . .
H21A C21 H21B 108.7 . .
N8 C22 C21 105.5(10) . .
N8 C22 H22A 110.6 . .
C21 C22 H22A 110.6 . .
N8 C22 H22B 110.6 . .
C21 C22 H22B 110.6 . .
H22A C22 H22B 108.8 . .
O3 C23 N9 126.7(6) . .
O3 C23 C14 121.8(6) . .
N9 C23 C14 111.5(5) . .
N10 C24 N9 124.2(6) . .
N10 C24 S4A 118.5(6) . .
N9 C24 S4A 116.2(6) . .
N10 C24 S4 115.3(6) . .
N9 C24 S4 120.2(5) . .
S4A C24 S4 16.9(5) . .
C26 C25 S4 104.9(10) . .
C26 C25 H25A 110.8 . .
S4 C25 H25A 110.8 . .
C26 C25 H25B 110.8 . .
S4 C25 H25B 110.8 . .
H25A C25 H25B 108.8 . .
C26A C25' S4A 110.1(10) . .
C26A C25' H25C 109.6 . .
S4A C25' H25C 109.6 . .
C26A C25' H25D 109.6 . .
S4A C25' H25D 109.6 . .
H25C C25' H25D 108.1 . .
C25 C26 N10 106.7(10) . .
C25 C26 H26A 110.4 . .
N10 C26 H26A 110.4 . .
C25 C26 H26B 110.4 . .
N10 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
N6 Co1 N1 176.5(2) . .
N6 Co1 N4 96.3(2) . .
N1 Co1 N4 80.7(2) . .
N6 Co1 N7 80.5(2) . .
N1 Co1 N7 97.8(2) . .
N4 Co1 N7 93.2(2) . .
N6 Co1 N9 80.6(2) . .
N1 Co1 N9 101.1(2) . .
N4 Co1 N9 89.4(2) . .
N7 Co1 N9 161.1(2) . .
N6 Co1 N2 101.9(2) . .
N1 Co1 N2 81.1(2) . .
N4 Co1 N2 161.7(2) . .
N7 Co1 N2 90.6(2) . .
N9 Co1 N2 92.8(2) . .
N10 Hg N8 96.9(3) 1_554 .
N10 Hg Cl 138.6(2) 1_554 .
N8 Hg Cl 123.83(17) . .
N10 Hg N5 97.7(2) 1_554 1_554
N8 Hg N5 89.3(3) . 1_554
Cl Hg N5 90.59(17) . 1_554
N10 Hg N3' 85.0(3) 1_554 .
N8 Hg N3' 101.0(3) . .
Cl Hg N3' 80.6(2) . .
N5 Hg N3' 169.0(3) 1_554 .
C1 N1 C5 121.7(5) . .
C1 N1 Co1 119.1(4) . .
C5 N1 Co1 119.1(4) . .
C6 N2 C7 117.5(5) . .
C6 N2 Co1 115.5(4) . .
C7 N2 Co1 126.9(4) . .
C10 N4 C11 116.9(5) . .
C10 N4 Co1 116.8(4) . .
C11 N4 Co1 126.3(4) . .
C11 N5 C13 112.1(7) . .
C11 N5 Hg 137.3(5) . 1_556
C13 N5 Hg 110.5(5) . 1_556
C18 N6 C14 121.5(5) . .
C18 N6 Co1 119.2(4) . .
C14 N6 Co1 119.2(4) . .
C19 N7 C20 118.1(5) . .
C19 N7 Co1 117.0(4) . .
C20 N7 Co1 124.9(4) . .
C20 N8 C22 114.1(8) . .
C20 N8 C22A 105.6(15) . .
C22 N8 C22A 22.3(14) . .
C20 N8 Hg 126.1(5) . .
C22 N8 Hg 119.8(7) . .
C22A N8 Hg 122.9(13) . .
C23 N9 C24 118.7(5) . .
C23 N9 Co1 116.6(4) . .
C24 N9 Co1 124.4(4) . .
C24 N10 C26 113.5(7) . .
C24 N10 C26A 111.3(10) . .
C26 N10 C26A 22.5(12) . .
C24 N10 Hg 126.4(5) . 1_556
C26 N10 Hg 117.9(6) . 1_556
C26A N10 Hg 121.9(9) . 1_556
C7 S1 C8 90.2(5) . .
C7 N3 C8 110.5(13) . .
C7 N3 H3A 124.7 . .
C8 N3 H3A 124.7 . .
C9 S1' C7 93.1(6) . .
C7 N3' C9 108.5(8) . .
C7 N3' Hg 123.9(7) . .
C9 N3' Hg 115.0(6) . .
C11 S2 C12 88.7(6) . .
C11 S2 C12' 89.7(7) . .
C12 S2 C12' 22.3(8) . .
C20 S3 C21 88.6(5) . .
C20 S3 C21A 90.6(11) . .
C21 S3 C21A 22.5(11) . .
C24 S4 C25 86.1(6) . .
C21A C22A N8 110(2) . .
C21A C22A H22C 109.7 . .
N8 C22A H22C 109.7 . .
C21A C22A H22D 109.7 . .
N8 C22A H22D 109.7 . .
H22C C22A H22D 108.2 . .
C22A C21A S3 95.2(18) . .
C22A C21A H21C 112.7 . .
S3 C21A H21C 112.7 . .
C22A C21A H21D 112.7 . .
S3 C21A H21D 112.7 . .
H21C C21A H21D 110.2 . .
C25' C26A N10 106.0(12) . .
C25' C26A H26C 110.5 . .
N10 C26A H26C 110.5 . .
C25' C26A H26D 110.5 . .
N10 C26A H26D 110.5 . .
H26C C26A H26D 108.7 . .
C24 S4A C25' 86.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(8) .
C1 C2 1.383(10) .
C1 C10 1.488(9) .
C2 C3 1.387(10) .
C2 H2 0.9300 .
C3 C4 1.377(10) .
C3 H3 0.9300 .
C4 C5 1.355(9) .
C4 H4 0.9300 .
C5 N1 1.341(8) .
C5 C6 1.495(9) .
C6 O2 1.221(8) .
C6 N2 1.353(8) .
C7 N3' 1.322(10) .
C7 N3 1.326(16) .
C7 N2 1.381(8) .
C7 S1 1.694(7) .
C7 S1' 1.742(9) .
C8 C9 1.436(13) .
C8 N3 1.621(16) .
C8 S1 1.734(11) .
C8 H8BC 0.9700 .
C8 H8BD 0.9700 .
C8 H8AA 0.9700 .
C8 H8AB 0.9700 .
C9 S1' 1.524(12) .
C9 N3' 1.598(12) .
C9 H9AA 0.9700 .
C9 H9AB 0.9700 .
C9 H9BC 0.9700 .
C9 H9BD 0.9700 .
C10 O1 1.238(8) .
C10 N4 1.350(8) .
C11 N5 1.279(8) .
C11 N4 1.377(8) .
C11 S2 1.763(7) .
C12 C13 1.440(16) .
C12 S2 1.794(15) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12' C13 1.468(18) .
C12' S2 1.801(16) .
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C13 N5 1.476(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C13 H13D 0.9700 .
C14 C15 1.350(9) .
C14 N6 1.353(8) .
C14 C23 1.481(9) .
C15 C16 1.415(12) .
C15 H15 0.9300 .
C16 C17 1.390(12) .
C16 H16 0.9300 .
C17 C18 1.391(10) .
C17 H17 0.9300 .
C18 N6 1.327(8) .
C18 C19 1.498(10) .
C19 O4 1.217(8) .
C19 N7 1.347(8) .
C20 N8 1.266(8) .
C20 N7 1.395(8) .
C20 S3 1.756(7) .
C21 C22 1.515(14) .
C21 S3 1.849(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N8 1.510(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O3 1.233(8) .
C23 N9 1.343(8) .
C24 N10 1.264(9) .
C24 N9 1.395(8) .
C24 S4A 1.760(9) .
C24 S4 1.769(8) .
C25 C26 1.488(14) .
C25 S4 1.846(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25' C26A 1.488(16) .
C25' S4A 1.864(13) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C26 N10 1.502(11) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
Co1 N6 1.870(5) .
Co1 N1 1.875(5) .
Co1 N4 1.955(5) .
Co1 N7 1.956(5) .
Co1 N9 1.959(5) .
Co1 N2 1.981(5) .
Hg N10 2.240(6) 1_554
Hg N8 2.319(7) .
Hg Cl 2.346(3) .
Hg N5 2.652(7) 1_554
Hg N3' 2.686(12) .
N5 Hg 2.652(7) 1_556
N8 C22A 1.520(14) .
N10 C26A 1.510(13) .
N10 Hg 2.240(6) 1_556
N3 H3A 0.8600 .
S3 C21A 1.853(14) .
C22A C21A 1.514(16) .
C22A H22C 0.9700 .
C22A H22D 0.9700 .
C21A H21C 0.9700 .
C21A H21D 0.9700 .
C26A H26C 0.9700 .
C26A H26D 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.3(9) . .
C10 C1 C2 C3 176.5(6) . .
C1 C2 C3 C4 1.3(10) . .
C2 C3 C4 C5 -0.6(10) . .
C3 C4 C5 N1 -0.2(10) . .
C3 C4 C5 C6 178.5(6) . .
N1 C5 C6 O2 175.4(6) . .
C4 C5 C6 O2 -3.5(10) . .
N1 C5 C6 N2 -1.3(7) . .
C4 C5 C6 N2 179.8(6) . .
N3 C8 C9 S1' -36.2(16) . .
S1 C8 C9 S1' -6.8(13) . .
N3 C8 C9 N3' -0.5(15) . .
S1 C8 C9 N3' 28.9(12) . .
N1 C1 C10 O1 -179.6(6) . .
C2 C1 C10 O1 2.4(10) . .
N1 C1 C10 N4 -0.6(7) . .
C2 C1 C10 N4 -178.6(6) . .
S2 C12 C13 C12' -75(2) . .
S2 C12 C13 N5 23.4(16) . .
S2 C12' C13 C12 72(2) . .
S2 C12' C13 N5 -20.3(19) . .
N6 C14 C15 C16 0.1(11) . .
C23 C14 C15 C16 -176.2(7) . .
C14 C15 C16 C17 1.1(12) . .
C15 C16 C17 C18 -2.4(12) . .
C16 C17 C18 N6 2.6(11) . .
C16 C17 C18 C19 -179.6(7) . .
N6 C18 C19 O4 176.0(6) . .
C17 C18 C19 O4 -2.0(11) . .
N6 C18 C19 N7 -4.1(8) . .
C17 C18 C19 N7 177.9(6) . .
S3 C21 C22 N8 -30.5(16) . .
C15 C14 C23 O3 -6.8(10) . .
N6 C14 C23 O3 176.6(6) . .
C15 C14 C23 N9 174.2(7) . .
N6 C14 C23 N9 -2.4(7) . .
S4 C25 C26 N10 -32(2) . .
C2 C1 N1 C5 0.5(9) . .
C10 C1 N1 C5 -177.6(5) . .
C2 C1 N1 Co1 178.3(5) . .
C10 C1 N1 Co1 0.2(7) . .
C4 C5 N1 C1 0.3(9) . .
C6 C5 N1 C1 -178.7(5) . .
C4 C5 N1 Co1 -177.5(5) . .
C6 C5 N1 Co1 3.5(7) . .
N6 Co1 N1 C1 -31(4) . .
N4 Co1 N1 C1 0.2(4) . .
N7 Co1 N1 C1 -91.8(5) . .
N9 Co1 N1 C1 87.7(5) . .
N2 Co1 N1 C1 178.8(5) . .
N6 Co1 N1 C5 147(3) . .
N4 Co1 N1 C5 178.0(5) . .
N7 Co1 N1 C5 86.1(5) . .
N9 Co1 N1 C5 -94.4(5) . .
N2 Co1 N1 C5 -3.3(4) . .
O2 C6 N2 C7 4.7(9) . .
C5 C6 N2 C7 -178.9(5) . .
O2 C6 N2 Co1 -177.6(5) . .
C5 C6 N2 Co1 -1.2(6) . .
N3' C7 N2 C6 60.4(10) . .
N3 C7 N2 C6 -154.4(16) . .
S1 C7 N2 C6 -117.3(6) . .
S1' C7 N2 C6 21.8(9) . .
N3' C7 N2 Co1 -116.9(8) . .
N3 C7 N2 Co1 28.3(17) . .
S1 C7 N2 Co1 65.3(7) . .
S1' C7 N2 Co1 -155.6(5) . .
N6 Co1 N2 C6 -175.8(4) . .
N1 Co1 N2 C6 2.4(4) . .
N4 Co1 N2 C6 6.7(9) . .
N7 Co1 N2 C6 -95.4(4) . .
N9 Co1 N2 C6 103.2(4) . .
N6 Co1 N2 C7 1.6(5) . .
N1 Co1 N2 C7 179.8(5) . .
N4 Co1 N2 C7 -175.9(6) . .
N7 Co1 N2 C7 82.0(5) . .
N9 Co1 N2 C7 -79.4(5) . .
O1 C10 N4 C11 3.3(10) . .
C1 C10 N4 C11 -175.6(5) . .
O1 C10 N4 Co1 179.7(6) . .
C1 C10 N4 Co1 0.8(7) . .
N5 C11 N4 C10 91.6(9) . .
S2 C11 N4 C10 -92.3(6) . .
N5 C11 N4 Co1 -84.4(8) . .
S2 C11 N4 Co1 91.7(6) . .
N6 Co1 N4 C10 177.6(4) . .
N1 Co1 N4 C10 -0.5(4) . .
N7 Co1 N4 C10 96.9(5) . .
N9 Co1 N4 C10 -101.9(5) . .
N2 Co1 N4 C10 -4.8(9) . .
N6 Co1 N4 C11 -6.4(5) . .
N1 Co1 N4 C11 175.4(5) . .
N7 Co1 N4 C11 -87.1(5) . .
N9 Co1 N4 C11 74.1(5) . .
N2 Co1 N4 C11 171.2(6) . .
N4 C11 N5 C13 179.1(8) . .
S2 C11 N5 C13 2.9(10) . .
N4 C11 N5 Hg -3.2(13) . 1_556
S2 C11 N5 Hg -179.4(5) . 1_556
C12 C13 N5 C11 -17.5(15) . .
C12' C13 N5 C11 12.1(16) . .
C12 C13 N5 Hg 164.1(10) . 1_556
C12' C13 N5 Hg -166.3(12) . 1_556
C17 C18 N6 C14 -1.4(9) . .
C19 C18 N6 C14 -179.5(5) . .
C17 C18 N6 Co1 176.0(5) . .
C19 C18 N6 Co1 -2.2(7) . .
C15 C14 N6 C18 0.1(9) . .
C23 C14 N6 C18 176.9(5) . .
C15 C14 N6 Co1 -177.3(5) . .
C23 C14 N6 Co1 -0.5(7) . .
N1 Co1 N6 C18 -56(4) . .
N4 Co1 N6 C18 -87.0(5) . .
N7 Co1 N6 C18 5.2(5) . .
N9 Co1 N6 C18 -175.3(5) . .
N2 Co1 N6 C18 93.8(5) . .
N1 Co1 N6 C14 122(3) . .
N4 Co1 N6 C14 90.5(5) . .
N7 Co1 N6 C14 -177.3(5) . .
N9 Co1 N6 C14 2.1(4) . .
N2 Co1 N6 C14 -88.7(4) . .
O4 C19 N7 C20 9.8(10) . .
C18 C19 N7 C20 -170.2(5) . .
O4 C19 N7 Co1 -171.7(6) . .
C18 C19 N7 Co1 8.3(7) . .
N8 C20 N7 C19 74.0(9) . .
S3 C20 N7 C19 -104.3(6) . .
N8 C20 N7 Co1 -104.4(8) . .
S3 C20 N7 Co1 77.3(6) . .
N6 Co1 N7 C19 -7.7(4) . .
N1 Co1 N7 C19 169.2(4) . .
N4 Co1 N7 C19 88.2(5) . .
N9 Co1 N7 C19 -9.3(9) . .
N2 Co1 N7 C19 -109.7(5) . .
N6 Co1 N7 C20 170.7(5) . .
N1 Co1 N7 C20 -12.4(5) . .
N4 Co1 N7 C20 -93.4(5) . .
N9 Co1 N7 C20 169.1(6) . .
N2 Co1 N7 C20 68.7(5) . .
N7 C20 N8 C22 173.1(9) . .
S3 C20 N8 C22 -8.5(11) . .
N7 C20 N8 C22A -164.9(15) . .
S3 C20 N8 C22A 13.5(16) . .
N7 C20 N8 Hg -10.6(11) . .
S3 C20 N8 Hg 167.7(4) . .
C21 C22 N8 C20 26.2(16) . .
C21 C22 N8 C22A -46(4) . .
C21 C22 N8 Hg -150.3(10) . .
N10 Hg N8 C20 147.5(7) 1_554 .
Cl Hg N8 C20 -24.6(8) . .
N5 Hg N8 C20 -114.9(7) 1_554 .
N3' Hg N8 C20 61.3(7) . .
N10 Hg N8 C22 -36.5(9) 1_554 .
Cl Hg N8 C22 151.4(9) . .
N5 Hg N8 C22 61.2(9) 1_554 .
N3' Hg N8 C22 -122.6(10) . .
N10 Hg N8 C22A -62.4(18) 1_554 .
Cl Hg N8 C22A 125.5(18) . .
N5 Hg N8 C22A 35.2(18) 1_554 .
N3' Hg N8 C22A -148.6(18) . .
O3 C23 N9 C24 11.2(9) . .
C14 C23 N9 C24 -169.8(5) . .
O3 C23 N9 Co1 -174.8(5) . .
C14 C23 N9 Co1 4.2(6) . .
N10 C24 N9 C23 60.3(10) . .
S4A C24 N9 C23 -107.2(7) . .
S4 C24 N9 C23 -125.9(6) . .
N10 C24 N9 Co1 -113.2(7) . .
S4A C24 N9 Co1 79.2(7) . .
S4 C24 N9 Co1 60.6(7) . .
N6 Co1 N9 C23 -3.6(4) . .
N1 Co1 N9 C23 179.5(4) . .
N4 Co1 N9 C23 -100.1(4) . .
N7 Co1 N9 C23 -2.0(9) . .
N2 Co1 N9 C23 98.0(4) . .
N6 Co1 N9 C24 170.1(5) . .
N1 Co1 N9 C24 -6.9(5) . .
N4 Co1 N9 C24 73.5(5) . .
N7 Co1 N9 C24 171.7(6) . .
N2 Co1 N9 C24 -88.3(5) . .
N9 C24 N10 C26 -172.2(11) . .
S4A C24 N10 C26 -4.9(14) . .
S4 C24 N10 C26 13.7(13) . .
N9 C24 N10 C26A 163.6(13) . .
S4A C24 N10 C26A -29.2(15) . .
S4 C24 N10 C26A -10.5(15) . .
N9 C24 N10 Hg -9.3(11) . 1_556
S4A C24 N10 Hg 158.0(5) . 1_556
S4 C24 N10 Hg 176.7(4) . 1_556
C25 C26 N10 C24 13(2) . .
C25 C26 N10 C26A 102(3) . .
C25 C26 N10 Hg -151.1(13) . 1_556
N3' C7 S1 C8 13.5(9) . .
N3 C7 S1 C8 -60.5(15) . .
N2 C7 S1 C8 -168.6(7) . .
S1' C7 S1 C8 44.9(6) . .
C9 C8 S1 C7 -25.5(10) . .
N3 C8 S1 C7 46.9(12) . .
N3' C7 N3 C8 -34(2) . .
N2 C7 N3 C8 176.5(10) . .
S1 C7 N3 C8 84.1(19) . .
S1' C7 N3 C8 0(2) . .
C9 C8 N3 C7 20(2) . .
S1 C8 N3 C7 -95(2) . .
C8 C9 S1' C7 34.3(11) . .
N3' C9 S1' C7 -46.0(7) . .
N3' C7 S1' C9 69.4(10) . .
N3 C7 S1' C9 -18.5(15) . .
N2 C7 S1' C9 164.8(7) . .
S1 C7 S1' C9 -50.8(7) . .
N3 C7 N3' C9 32.6(15) . .
N2 C7 N3' C9 -176.5(7) . .
S1 C7 N3' C9 1.3(11) . .
S1' C7 N3' C9 -70.0(10) . .
N3 C7 N3' Hg -107.0(14) . .
N2 C7 N3' Hg 43.8(11) . .
S1 C7 N3' Hg -138.4(5) . .
S1' C7 N3' Hg 150.4(14) . .
C8 C9 N3' C7 -19.2(13) . .
S1' C9 N3' C7 92.9(11) . .
C8 C9 N3' Hg 124.4(9) . .
S1' C9 N3' Hg -123.5(10) . .
N10 Hg N3' C7 -130.0(8) 1_554 .
N8 Hg N3' C7 -33.9(9) . .
Cl Hg N3' C7 89.0(8) . .
N5 Hg N3' C7 125.6(11) 1_554 .
N10 Hg N3' C9 92.7(7) 1_554 .
N8 Hg N3' C9 -171.2(7) . .
Cl Hg N3' C9 -48.4(7) . .
N5 Hg N3' C9 -11.7(19) 1_554 .
N5 C11 S2 C12 9.3(8) . .
N4 C11 S2 C12 -167.2(8) . .
N5 C11 S2 C12' -13.0(10) . .
N4 C11 S2 C12' 170.5(9) . .
C13 C12 S2 C11 -18.4(12) . .
C13 C12 S2 C12' 74(2) . .
C13 C12' S2 C11 18.1(15) . .
C13 C12' S2 C12 -69(2) . .
N8 C20 S3 C21 -9.3(8) . .
N7 C20 S3 C21 169.1(7) . .
N8 C20 S3 C21A 13.1(14) . .
N7 C20 S3 C21A -168.5(14) . .
C22 C21 S3 C20 23.2(12) . .
C22 C21 S3 C21A -72(3) . .
N10 C24 S4 C25 -28.3(10) . .
N9 C24 S4 C25 157.4(9) . .
S4A C24 S4 C25 77(2) . .
C26 C25 S4 C24 32.9(15) . .
C20 N8 C22A C21A -43(3) . .
C22 N8 C22A C21A 73(4) . .
Hg N8 C22A C21A 162.0(18) . .
N8 C22A C21A S3 47(3) . .
C20 S3 C21A C22A -33(2) . .
C21 S3 C21A C22A 52(2) . .
S4A C25' C26A N10 -18(3) . .
C24 N10 C26A C25' 29(3) . .
C26 N10 C26A C25' -71(2) . .
Hg N10 C26A C25' -157.5(17) 1_556 .
N10 C24 S4A C25' 15.0(12) . .
N9 C24 S4A C25' -176.7(11) . .
S4 C24 S4A C25' -69(2) . .
C26A C25' S4A C24 4(2) . .
