#------------------------------------------------------------------------------
#$Date: 2019-11-24 22:40:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/69/4516919.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_4516919
loop_
_publ_author_name
'Hallinger, Madeline R.'
'Gerhard, Alison C.'
'Ritz, Mikhaila D.'
'Sacks, Joshua S.'
'Poutsma, John C.'
'Pike, Robert D.'
'Wojtas, Lukasz'
'Bebout, Deborah C.'
_publ_section_title
;
 Metal Substitution and Solvomorphism in Alkylthiolate-Bridged
 Zn₃ and HgZn₂ Metal Clusters.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              6391
_journal_page_last               6404
_journal_paper_doi               10.1021/acsomega.7b01087
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety
'C32 H44 Hg N8 S4 Zn2, 2(Cl O4), 3(C2 H3 N), 0.75(C7 H8)'
_chemical_formula_sum            'C43.25 H59 Cl2 Hg N11 O8 S4 Zn2'
_chemical_formula_weight         1391.48
_chemical_name_systematic
;
(racemic-ΔΔ,ΛΛ)-tetrakis(bis(bis((2-pyridylmethylamino)ethanethiolato-
N,N',μ₂-S)zinc(ii))mercury(ii) diperchlorate acetonitrile toluene solvate 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 102.1750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.6454(15)
_cell_length_b                   14.5668(7)
_cell_length_c                   22.3937(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.30
_cell_volume                     11047.3(9)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    3.940
_exptl_absorpt_correction_T_max  0.7222
_exptl_absorpt_correction_T_min  0.2255
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5580
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.221
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+50.9822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9746
_reflns_number_total             11297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao7b01087_si_002.cif
_cod_data_source_block           mo_dcb142_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516919
_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.
;
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.476
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Hg1 Hg 0.37404(2) 0.26301(2) 0.62483(2) 0.02365(5) Uani 1 1 d . . . . .
Zn1 Zn 0.33088(2) 0.30475(3) 0.74988(2) 0.02523(9) Uani 1 1 d . . . . .
Zn2 Zn 0.41578(2) 0.22676(3) 0.49727(2) 0.02208(9) Uani 1 1 d . . . . .
S1 S 0.31728(2) 0.18941(6) 0.66407(4) 0.02636(18) Uani 1 1 d . . . . .
S2 S 0.39009(2) 0.37595(6) 0.71268(4) 0.02503(18) Uani 1 1 d . . . . .
S3 S 0.43435(2) 0.17355(6) 0.60893(4) 0.02480(18) Uani 1 1 d . . . . .
S4 S 0.35244(2) 0.30283(6) 0.51283(4) 0.02608(19) Uani 1 1 d . . . . .
N1 N 0.29800(8) 0.2288(2) 0.80834(13) 0.0301(7) Uani 1 1 d . . . . .
N2 N 0.37624(8) 0.2297(2) 0.81018(13) 0.0275(6) Uani 1 1 d . . . . .
H2 H 0.3841 0.2654 0.8490 0.033 Uiso 1 1 calc R U . . .
N3 N 0.32505(8) 0.4251(2) 0.80584(13) 0.0286(7) Uani 1 1 d . . . . .
N4 N 0.28539(9) 0.3826(2) 0.69359(13) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.2603 0.3700 0.7076 0.037 Uiso 1 1 calc R U . . .
N5 N 0.41658(8) 0.3092(2) 0.41526(14) 0.0303(7) Uani 1 1 d . . . . .
N6 N 0.45723(9) 0.3352(2) 0.52983(14) 0.0309(7) Uani 1 1 d . . . . .
H6 H 0.4828 0.3175 0.5192 0.037 Uiso 1 1 calc R U . . .
N7 N 0.45291(8) 0.1276(2) 0.45964(12) 0.0243(6) Uani 1 1 d . . . . .
N8 N 0.37765(8) 0.1110(2) 0.46893(12) 0.0250(6) Uani 1 1 d . . . . .
H8 H 0.3678 0.1150 0.4237 0.030 Uiso 1 1 calc R U . . .
C1 C 0.26215(11) 0.2477(3) 0.81989(17) 0.0366(10) Uani 1 1 d . . . . .
H1 H 0.2469 0.2955 0.7974 0.044 Uiso 1 1 calc R U . . .
C2 C 0.24651(12) 0.2005(3) 0.86316(18) 0.0434(11) Uani 1 1 d . . . . .
H2A H 0.2211 0.2153 0.8699 0.052 Uiso 1 1 calc R U . . .
C3 C 0.26870(12) 0.1315(4) 0.89611(18) 0.0473(12) Uani 1 1 d . . . . .
H3 H 0.2590 0.0987 0.9265 0.057 Uiso 1 1 calc R U . . .
C4 C 0.30522(12) 0.1111(4) 0.88421(18) 0.0451(11) Uani 1 1 d . . . . .
H4A H 0.3208 0.0633 0.9060 0.054 Uiso 1 1 calc R U . . .
C5 C 0.31898(11) 0.1609(3) 0.84027(16) 0.0340(9) Uani 1 1 d . . . . .
C6 C 0.35856(10) 0.1425(3) 0.82423(18) 0.0349(9) Uani 1 1 d . . . . .
H6A H 0.3763 0.1120 0.8590 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3551 0.1011 0.7884 0.042 Uiso 1 1 calc R U . . .
C7 C 0.41166(10) 0.2176(3) 0.78397(16) 0.0268(8) Uani 1 1 d . . . . .
H7A H 0.4051 0.1783 0.7471 0.032 Uiso 1 1 calc R U . . .
H7B H 0.4326 0.1866 0.8141 0.032 Uiso 1 1 calc R U . . .
C8 C 0.42664(10) 0.3099(3) 0.76701(16) 0.0273(8) Uani 1 1 d . . . . .
H8A H 0.4501 0.2997 0.7491 0.033 Uiso 1 1 calc R U . . .
H8B H 0.4351 0.3466 0.8047 0.033 Uiso 1 1 calc R U . . .
C9 C 0.33729(10) 0.4358(3) 0.86666(16) 0.0313(8) Uani 1 1 d . . . . .
H9 H 0.3484 0.3845 0.8904 0.038 Uiso 1 1 calc R U . . .
C10 C 0.33438(11) 0.5178(3) 0.89574(17) 0.0333(9) Uani 1 1 d . . . . .
H10 H 0.3433 0.5230 0.9387 0.040 Uiso 1 1 calc R U . . .
C11 C 0.31848(11) 0.5916(3) 0.86186(18) 0.0374(9) Uani 1 1 d . . . . .
H11 H 0.3167 0.6492 0.8810 0.045 Uiso 1 1 calc R U . . .
C12 C 0.30489(11) 0.5823(3) 0.79919(19) 0.0362(9) Uani 1 1 d . . . . .
H12 H 0.2933 0.6327 0.7749 0.043 Uiso 1 1 calc R U . . .
C13 C 0.30876(10) 0.4970(3) 0.77300(17) 0.0311(8) Uani 1 1 d . . . . .
C14 C 0.29494(12) 0.4801(3) 0.70519(17) 0.0384(10) Uani 1 1 d . . . . .
H14A H 0.2713 0.5179 0.6892 0.046 Uiso 1 1 calc R U . . .
H14B H 0.3159 0.4984 0.6837 0.046 Uiso 1 1 calc R U . . .
C15 C 0.27887(11) 0.3558(3) 0.62839(16) 0.0357(9) Uani 1 1 d . . . . .
H15A H 0.3015 0.3763 0.6111 0.043 Uiso 1 1 calc R U . . .
H15B H 0.2547 0.3861 0.6052 0.043 Uiso 1 1 calc R U . . .
C16 C 0.27452(10) 0.2533(3) 0.62234(17) 0.0346(9) Uani 1 1 d . . . . .
H16A H 0.2701 0.2368 0.5785 0.042 Uiso 1 1 calc R U . . .
H16B H 0.2509 0.2342 0.6374 0.042 Uiso 1 1 calc R U . . .
C17 C 0.40454(11) 0.2837(3) 0.35703(18) 0.0370(9) Uani 1 1 d . . . . .
H17 H 0.3952 0.2228 0.3482 0.044 Uiso 1 1 calc R U . . .
C18 C 0.40529(13) 0.3437(4) 0.3087(2) 0.0487(12) Uani 1 1 d . . . . .
H18 H 0.3961 0.3249 0.2675 0.058 Uiso 1 1 calc R U . . .
C19 C 0.41984(13) 0.4317(3) 0.3225(2) 0.0518(13) Uani 1 1 d . . . . .
H19 H 0.4209 0.4741 0.2906 0.062 Uiso 1 1 calc R U . . .
C20 C 0.43265(13) 0.4573(3) 0.3823(2) 0.0464(11) Uani 1 1 d . . . . .
H20 H 0.4428 0.5172 0.3922 0.056 Uiso 1 1 calc R U . . .
C21 C 0.43062(11) 0.3947(3) 0.4281(2) 0.0371(10) Uani 1 1 d . . . . .
C22 C 0.44329(12) 0.4179(3) 0.4948(2) 0.0390(10) Uani 1 1 d . . . . .
H22A H 0.4647 0.4641 0.5006 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4208 0.4446 0.5097 0.047 Uiso 1 1 calc R U . . .
C23 C 0.46506(11) 0.3481(3) 0.59693(18) 0.0359(9) Uani 1 1 d . . . . .
H23A H 0.4417 0.3765 0.6085 0.043 Uiso 1 1 calc R U . . .
H23B H 0.4878 0.3902 0.6096 0.043 Uiso 1 1 calc R U . . .
C24 C 0.47397(10) 0.2577(3) 0.62938(18) 0.0336(9) Uani 1 1 d . . . . .
H24A H 0.4790 0.2685 0.6740 0.040 Uiso 1 1 calc R U . . .
H24B H 0.4984 0.2320 0.6197 0.040 Uiso 1 1 calc R U . . .
C25 C 0.48473(10) 0.1453(3) 0.43645(16) 0.0292(8) Uani 1 1 d . . . . .
H25 H 0.4945 0.2064 0.4383 0.035 Uiso 1 1 calc R U . . .
C26 C 0.50394(11) 0.0785(3) 0.40987(18) 0.0351(9) Uani 1 1 d . . . . .
H26 H 0.5264 0.0933 0.3936 0.042 Uiso 1 1 calc R U . . .
C27 C 0.48973(11) -0.0103(3) 0.40750(17) 0.0366(9) Uani 1 1 d . . . . .
H27 H 0.5025 -0.0578 0.3899 0.044 Uiso 1 1 calc R U . . .
C28 C 0.45688(10) -0.0297(3) 0.43085(16) 0.0303(8) Uani 1 1 d . . . . .
H28 H 0.4466 -0.0904 0.4294 0.036 Uiso 1 1 calc R U . . .
C29 C 0.43906(10) 0.0412(3) 0.45656(15) 0.0251(7) Uani 1 1 d . . . . .
C30 C 0.40250(10) 0.0279(3) 0.48209(16) 0.0284(8) Uani 1 1 d . . . . .
H30A H 0.3877 -0.0264 0.4631 0.034 Uiso 1 1 calc R U . . .
H30B H 0.4100 0.0177 0.5267 0.034 Uiso 1 1 calc R U . . .
C31 C 0.34316(10) 0.1116(3) 0.49787(16) 0.0301(8) Uani 1 1 d . . . . .
H31A H 0.3519 0.1019 0.5424 0.036 Uiso 1 1 calc R U . . .
H31B H 0.3250 0.0610 0.4811 0.036 Uiso 1 1 calc R U . . .
C32 C 0.32176(10) 0.2026(3) 0.48600(16) 0.0319(8) Uani 1 1 d . . . . .
H32A H 0.2990 0.2020 0.5062 0.038 Uiso 1 1 calc R U . . .
H32B H 0.3113 0.2089 0.4415 0.038 Uiso 1 1 calc R U . . .
Cl1B Cl 0.43148(10) 0.6916(3) 0.48122(16) 0.0342(6) Uani 0.815(5) 1 d D U P A 1
O1B O 0.43682(15) 0.6995(4) 0.42001(19) 0.0818(18) Uani 0.815(5) 1 d D U P A 1
O2B O 0.46735(9) 0.6540(3) 0.51749(15) 0.0422(10) Uani 0.815(5) 1 d D U P A 1
O3B O 0.42384(14) 0.7792(3) 0.5052(3) 0.0684(16) Uani 0.815(5) 1 d D U P A 1
O4B O 0.40054(15) 0.6277(4) 0.4843(3) 0.0539(14) Uani 0.815(5) 1 d D U P A 1
Cl1A Cl 0.4243(4) 0.7135(9) 0.4798(6) 0.037(3) Uani 0.185(5) 1 d D U P A 2
O1A O 0.4560(4) 0.7089(12) 0.4484(8) 0.049(5) Uiso 0.185(5) 1 d D U P A 2
O2A O 0.3939(3) 0.7694(9) 0.4450(6) 0.032(4) Uiso 0.185(5) 1 d D U P A 2
O3A O 0.4375(5) 0.7534(13) 0.5386(6) 0.054(6) Uiso 0.185(5) 1 d D U P A 2
O4A O 0.4088(7) 0.6243(11) 0.4867(14) 0.049(5) Uiso 0.185(5) 1 d D U P A 2
Cl2 Cl 0.32240(3) 0.11636(7) 0.29138(4) 0.0353(2) Uani 1 1 d . . . . .
O5 O 0.29281(8) 0.0483(2) 0.26806(13) 0.0482(8) Uani 1 1 d . . . . .
O6 O 0.30544(8) 0.1836(2) 0.32562(14) 0.0489(8) Uani 1 1 d . . . . .
O7 O 0.35530(8) 0.0723(2) 0.33207(12) 0.0430(7) Uani 1 1 d . . . . .
O8 O 0.33555(9) 0.1596(3) 0.24249(13) 0.0546(9) Uani 1 1 d . . . . .
N101 N 0.24390(15) 0.4617(5) 0.4845(2) 0.060(2) Uani 0.791(12) 1 d D U P B 1
C102 C 0.23681(15) 0.4955(6) 0.4375(2) 0.0376(14) Uani 0.791(12) 1 d D U P B 1
C103 C 0.22738(13) 0.5353(3) 0.37700(18) 0.0444(10) Uani 1 1 d D U . . .
H10D H 0.2186 0.4868 0.3468 0.067 Uiso 0.791(12) 1 calc R U P B 1
H10E H 0.2509 0.5654 0.3683 0.067 Uiso 0.791(12) 1 calc R U P B 1
H10F H 0.2062 0.5806 0.3749 0.067 Uiso 0.791(12) 1 calc R U P B 1
H10G H 0.2475 0.5064 0.3584 0.067 Uiso 0.209(12) 1 calc R U P B 2
H10H H 0.2225 0.5980 0.3614 0.067 Uiso 0.209(12) 1 calc R U P B 2
H10I H 0.2029 0.4997 0.3668 0.067 Uiso 0.209(12) 1 calc R U P B 2
N104 N 0.2539(7) 0.538(2) 0.4914(8) 0.080(9) Uiso 0.209(12) 1 d D U P B 2
C108 C 0.2406(8) 0.538(2) 0.4407(7) 0.044(6) Uiso 0.209(12) 1 d D U P B 2
N51 N 0.5000 0.4659(5) 0.7500 0.075(2) Uani 1 2 d DS TU P C 1
C52 C 0.4838(3) 0.5163(6) 0.7106(4) 0.059(2) Uani 0.5 1 d D U P C 1
C53 C 0.4660(10) 0.5897(13) 0.6711(9) 0.149(10) Uani 0.5 1 d D U P C 1
H53A H 0.4762 0.6487 0.6887 0.224 Uiso 0.5 1 calc R U P C 1
H53B H 0.4373 0.5880 0.6671 0.224 Uiso 0.5 1 calc R U P C 1
H53C H 0.4724 0.5822 0.6308 0.224 Uiso 0.5 1 calc R U P C 1
N91 N 0.4849(5) 0.7523(9) 0.7130(6) 0.094(4) Uani 0.4 1 d D U P D 2
C92 C 0.4746(5) 0.6900(9) 0.6816(7) 0.076(4) Uani 0.4 1 d D U P D 2
C93 C 0.4617(7) 0.6033(10) 0.6518(10) 0.079(5) Uani 0.4 1 d D U P D 2
H93A H 0.4736 0.5955 0.6161 0.119 Uiso 0.4 1 calc R U P D 2
H93B H 0.4329 0.6033 0.6387 0.119 Uiso 0.4 1 calc R U P D 2
H93C H 0.4699 0.5527 0.6805 0.119 Uiso 0.4 1 calc R U P D 2
C43 C 0.3245(3) 0.7445(6) 0.5320(3) 0.063(2) Uani 0.75 1 d D U P E 1
H43 H 0.3143 0.7922 0.5042 0.076 Uiso 0.75 1 calc R U P E 1
C38 C 0.3115(2) 0.6570(6) 0.5198(3) 0.078(2) Uani 0.75 1 d D U P E 1
H38 H 0.2908 0.6450 0.4856 0.094 Uiso 0.75 1 calc R U P E 1
C39 C 0.3289(2) 0.5829(4) 0.5583(3) 0.075(2) Uani 0.75 1 d D U P E 1
H39 H 0.3225 0.5208 0.5475 0.090 Uiso 0.75 1 calc R U P E 1
C40 C 0.3559(2) 0.6059(5) 0.6128(3) 0.0697(19) Uani 0.75 1 d D U P E 1
H40 H 0.3654 0.5592 0.6418 0.084 Uiso 0.75 1 calc R U P E 1
C41 C 0.3687(2) 0.6939(6) 0.6247(3) 0.079(2) Uani 0.75 1 d D U P E 1
H41 H 0.3884 0.7071 0.6601 0.095 Uiso 0.75 1 calc R U P E 1
C42 C 0.3527(2) 0.7655(4) 0.5847(3) 0.0677(18) Uani 0.75 1 d D U P E 1
C44 C 0.3668(3) 0.8623(6) 0.5981(5) 0.096(3) Uani 0.75 1 d D U P E 1
H44A H 0.3945 0.8671 0.5948 0.145 Uiso 0.75 1 calc R U P E 1
H44B H 0.3644 0.8790 0.6395 0.145 Uiso 0.75 1 calc R U P E 1
H44C H 0.3507 0.9040 0.5686 0.145 Uiso 0.75 1 calc R U P E 1
N81 N 0.3595(4) 0.6561(11) 0.6464(6) 0.038(3) Uiso 0.25 1 d D U P F 2
C82 C 0.3474(7) 0.6856(16) 0.5975(8) 0.066(5) Uiso 0.25 1 d D U P F 2
C83 C 0.3281(17) 0.735(4) 0.5428(15) 0.135(16) Uiso 0.25 1 d D U P F 2
H83A H 0.3391 0.7147 0.5081 0.203 Uiso 0.25 1 calc R U P F 2
H83B H 0.3325 0.8010 0.5491 0.203 Uiso 0.25 1 calc R U P F 2
H83C H 0.2997 0.7223 0.5344 0.203 Uiso 0.25 1 calc R U P F 2
N61 N 0.5000 1.0916(6) 0.7500 0.068(2) Uani 0.8 2 d DS TU P . .
C62 C 0.4730(3) 1.0425(8) 0.7475(6) 0.052(3) Uiso 0.4 1 d D U P G -1
C63 C 0.4414(4) 0.9756(10) 0.7411(8) 0.071(4) Uiso 0.4 1 d D U P G -1
H63A H 0.4522 0.9138 0.7392 0.107 Uiso 0.4 1 calc R U P G -1
H63B H 0.4218 0.9879 0.7036 0.107 Uiso 0.4 1 calc R U P G -1
H63C H 0.4288 0.9799 0.7763 0.107 Uiso 0.4 1 calc R U P G -1
C72 C 0.4002(5) 0.9436(12) 0.6721(6) 0.042(4) Uiso 0.25 1 d D U P G 2
N71 N 0.3827(5) 0.9407(14) 0.6231(6) 0.066(5) Uiso 0.25 1 d D U P G 2
C73 C 0.4222(7) 0.957(2) 0.7342(7) 0.051(5) Uiso 0.25 1 d D U P G 2
H73A H 0.4485 0.9817 0.7334 0.077 Uiso 0.25 1 d R U P G 2
H73B H 0.4081 1.0003 0.7555 0.077 Uiso 0.25 1 d R U P G 2
H73C H 0.4250 0.8980 0.7555 0.077 Uiso 0.25 1 d R U P G 2
N102 N 0.5000 0.983(3) 0.7500 0.092(10) Uiso 0.2 2 d DS U P G .
C104 C 0.4678(10) 0.953(4) 0.744(3) 0.075(12) Uiso 0.1 1 d D U P G -2
C105 C 0.4272(9) 0.922(4) 0.725(3) 0.065(13) Uiso 0.1 1 d D U P G -2
H10A H 0.4182 0.9190 0.6801 0.098 Uiso 0.1 1 d R U P G -2
H10B H 0.4274 0.8601 0.7418 0.098 Uiso 0.1 1 d R U P G -2
H10C H 0.4094 0.9612 0.7418 0.098 Uiso 0.1 1 d R U P G -2
N103 N 0.4797(12) 0.825(3) 0.746(2) 0.081(13) Uiso 0.1 1 d D U P H 3
C106 C 0.4507(14) 0.868(3) 0.745(3) 0.074(13) Uiso 0.1 1 d D U P H 3
C107 C 0.4255(16) 0.945(3) 0.750(3) 0.040(8) Uiso 0.1 1 d D U P H 3
H10J H 0.4137 0.9671 0.7094 0.060 Uiso 0.1 1 d R U P H 3
H10K H 0.4046 0.9310 0.7726 0.060 Uiso 0.1 1 d R U P H 3
H10L H 0.4430 0.9921 0.7726 0.060 Uiso 0.1 1 d R U P H 3
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'
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'
Zn Zn 0.2839 1.4301 '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_3
S4 Hg1 S2 126.26(3) .
S4 Hg1 S3 93.36(3) .
S2 Hg1 S3 112.83(3) .
S4 Hg1 S1 110.45(3) .
S2 Hg1 S1 93.68(3) .
S3 Hg1 S1 123.14(3) .
S4 Hg1 Zn1 131.89(2) .
S2 Hg1 Zn1 47.62(2) .
S3 Hg1 Zn1 134.62(2) .
S1 Hg1 Zn1 46.09(2) .
S4 Hg1 Zn2 46.57(2) .
S2 Hg1 Zn2 132.07(2) .
S3 Hg1 Zn2 46.996(19) .
S1 Hg1 Zn2 134.25(2) .
Zn1 Hg1 Zn2 178.299(10) .
N4 Zn1 N2 177.36(11) .
N4 Zn1 N3 76.45(11) .
N2 Zn1 N3 101.06(11) .
N4 Zn1 N1 102.02(12) .
N2 Zn1 N1 76.82(11) .
N3 Zn1 N1 86.58(12) .
N4 Zn1 S1 84.69(8) .
N2 Zn1 S1 97.74(9) .
N3 Zn1 S1 160.93(8) .
N1 Zn1 S1 94.66(8) .
N4 Zn1 S2 97.71(9) .
N2 Zn1 S2 83.20(8) .
N3 Zn1 S2 92.20(8) .
N1 Zn1 S2 159.35(8) .
S1 Zn1 S2 93.16(3) .
N4 Zn1 Hg1 90.38(8) .
N2 Zn1 Hg1 92.03(8) .
N3 Zn1 Hg1 134.81(8) .
N1 Zn1 Hg1 138.61(8) .
S1 Zn1 Hg1 46.85(2) .
S2 Zn1 Hg1 46.346(19) .
N4 Zn1 Zn2 89.58(8) .
N2 Zn1 Zn2 92.82(8) .
N3 Zn1 Zn2 134.28(8) .
N1 Zn1 Zn2 139.14(8) .
S1 Zn1 Zn2 47.04(2) .
S2 Zn1 Zn2 46.21(2) .
Hg1 Zn1 Zn2 0.851(5) .
N8 Zn2 N6 175.46(11) .
N8 Zn2 N5 107.25(12) .
N6 Zn2 N5 75.98(12) .
N8 Zn2 N7 75.33(10) .
N6 Zn2 N7 101.98(11) .
N5 Zn2 N7 85.87(11) .
N8 Zn2 S4 83.59(8) .
N6 Zn2 S4 99.60(8) .
N5 Zn2 S4 92.27(8) .
N7 Zn2 S4 157.19(8) .
N8 Zn2 S3 93.59(8) .
N6 Zn2 S3 83.07(9) .
N5 Zn2 S3 159.01(9) .
N7 Zn2 S3 97.31(7) .
S4 Zn2 S3 92.53(3) .
N8 Zn2 Hg1 91.45(7) .
N6 Zn2 Hg1 88.50(8) .
N5 Zn2 Hg1 132.74(8) .
N7 Zn2 Hg1 141.35(7) .
S4 Zn2 Hg1 46.142(19) .
S3 Zn2 Hg1 46.595(19) .
N8 Zn2 Zn1 91.66(7) .
N6 Zn2 Zn1 88.35(8) .
N5 Zn2 Zn1 131.90(8) .
N7 Zn2 Zn1 142.19(7) .
S4 Zn2 Zn1 45.37(2) .
S3 Zn2 Zn1 47.402(19) .
Hg1 Zn2 Zn1 0.849(5) .
C16 S1 Zn1 92.94(12) .
C16 S1 Hg1 102.12(14) .
Zn1 S1 Hg1 87.06(3) .
C8 S2 Hg1 100.49(12) .
C8 S2 Zn1 93.41(12) .
Hg1 S2 Zn1 86.03(3) .
C24 S3 Hg1 102.51(13) .
C24 S3 Zn2 93.57(13) .
Hg1 S3 Zn2 86.41(3) .
C32 S4 Hg1 99.93(12) .
C32 S4 Zn2 93.75(12) .
Hg1 S4 Zn2 87.29(3) .
C5 N1 C1 117.7(3) .
C5 N1 Zn1 113.4(2) .
C1 N1 Zn1 128.5(3) .
C6 N2 C7 113.5(3) .
C6 N2 Zn1 107.0(2) .
C7 N2 Zn1 111.7(2) .
C6 N2 H2 108.1 .
C7 N2 H2 108.1 .
Zn1 N2 H2 108.1 .
C13 N3 C9 118.2(3) .
C13 N3 Zn1 113.1(2) .
C9 N3 Zn1 128.6(3) .
C14 N4 C15 114.2(3) .
C14 N4 Zn1 107.4(2) .
C15 N4 Zn1 112.6(2) .
C14 N4 H4 107.4 .
C15 N4 H4 107.4 .
Zn1 N4 H4 107.4 .
C17 N5 C21 119.4(3) .
C17 N5 Zn2 127.4(3) .
C21 N5 Zn2 113.2(3) .
C22 N6 C23 114.1(3) .
C22 N6 Zn2 107.5(2) .
C23 N6 Zn2 113.8(2) .
C22 N6 H6 107.0 .
C23 N6 H6 107.0 .
Zn2 N6 H6 107.0 .
C25 N7 C29 118.3(3) .
C25 N7 Zn2 127.8(3) .
C29 N7 Zn2 113.6(2) .
C31 N8 C30 114.2(3) .
C31 N8 Zn2 111.7(2) .
C30 N8 Zn2 106.7(2) .
C31 N8 H8 108.0 .
C30 N8 H8 108.0 .
Zn2 N8 H8 108.0 .
N1 C1 C2 122.9(4) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C3 C2 C1 118.6(4) .
C3 C2 H2A 120.7 .
C1 C2 H2A 120.7 .
C4 C3 C2 118.9(4) .
C4 C3 H3 120.5 .
C2 C3 H3 120.5 .
C3 C4 C5 119.4(4) .
C3 C4 H4A 120.3 .
C5 C4 H4A 120.3 .
N1 C5 C4 122.4(4) .
N1 C5 C6 114.9(3) .
C4 C5 C6 122.7(4) .
N2 C6 C5 109.7(3) .
N2 C6 H6A 109.7 .
C5 C6 H6A 109.7 .
N2 C6 H6B 109.7 .
C5 C6 H6B 109.7 .
H6A C6 H6B 108.2 .
N2 C7 C8 110.5(3) .
N2 C7 H7A 109.6 .
C8 C7 H7A 109.6 .
N2 C7 H7B 109.6 .
C8 C7 H7B 109.6 .
H7A C7 H7B 108.1 .
C7 C8 S2 114.0(2) .
C7 C8 H8A 108.8 .
S2 C8 H8A 108.8 .
C7 C8 H8B 108.8 .
S2 C8 H8B 108.8 .
H8A C8 H8B 107.7 .
N3 C9 C10 122.7(4) .
N3 C9 H9 118.7 .
C10 C9 H9 118.7 .
C11 C10 C9 118.9(3) .
C11 C10 H10 120.6 .
C9 C10 H10 120.6 .
C10 C11 C12 119.7(4) .
C10 C11 H11 120.1 .
C12 C11 H11 120.1 .
C11 C12 C13 118.0(4) .
C11 C12 H12 121.0 .
C13 C12 H12 121.0 .
N3 C13 C12 122.4(3) .
N3 C13 C14 115.6(3) .
C12 C13 C14 122.0(4) .
N4 C14 C13 110.3(3) .
N4 C14 H14A 109.6 .
C13 C14 H14A 109.6 .
N4 C14 H14B 109.6 .
C13 C14 H14B 109.6 .
H14A C14 H14B 108.1 .
N4 C15 C16 110.0(3) .
N4 C15 H15A 109.7 .
C16 C15 H15A 109.7 .
N4 C15 H15B 109.7 .
C16 C15 H15B 109.7 .
H15A C15 H15B 108.2 .
C15 C16 S1 113.8(3) .
C15 C16 H16A 108.8 .
S1 C16 H16A 108.8 .
C15 C16 H16B 108.8 .
S1 C16 H16B 108.8 .
H16A C16 H16B 107.7 .
N5 C17 C18 122.0(4) .
N5 C17 H17 119.0 .
C18 C17 H17 119.0 .
C19 C18 C17 118.1(4) .
C19 C18 H18 121.0 .
C17 C18 H18 121.0 .
C20 C19 C18 119.8(4) .
C20 C19 H19 120.1 .
C18 C19 H19 120.1 .
C19 C20 C21 119.2(5) .
C19 C20 H20 120.4 .
C21 C20 H20 120.4 .
N5 C21 C20 121.5(4) .
N5 C21 C22 115.9(3) .
C20 C21 C22 122.6(4) .
N6 C22 C21 110.0(3) .
N6 C22 H22A 109.7 .
C21 C22 H22A 109.7 .
N6 C22 H22B 109.7 .
C21 C22 H22B 109.7 .
H22A C22 H22B 108.2 .
N6 C23 C24 110.7(3) .
N6 C23 H23A 109.5 .
C24 C23 H23A 109.5 .
N6 C23 H23B 109.5 .
C24 C23 H23B 109.5 .
H23A C23 H23B 108.1 .
C23 C24 S3 113.6(3) .
C23 C24 H24A 108.8 .
S3 C24 H24A 108.8 .
C23 C24 H24B 108.8 .
S3 C24 H24B 108.8 .
H24A C24 H24B 107.7 .
N7 C25 C26 122.8(4) .
N7 C25 H25 118.6 .
C26 C25 H25 118.6 .
C27 C26 C25 118.4(4) .
C27 C26 H26 120.8 .
C25 C26 H26 120.8 .
C28 C27 C26 119.6(4) .
C28 C27 H27 120.2 .
C26 C27 H27 120.2 .
C27 C28 C29 118.6(4) .
C27 C28 H28 120.7 .
C29 C28 H28 120.7 .
N7 C29 C28 122.2(3) .
N7 C29 C30 114.9(3) .
C28 C29 C30 122.9(3) .
N8 C30 C29 108.6(3) .
N8 C30 H30A 110.0 .
C29 C30 H30A 110.0 .
N8 C30 H30B 110.0 .
C29 C30 H30B 110.0 .
H30A C30 H30B 108.3 .
N8 C31 C32 109.9(3) .
N8 C31 H31A 109.7 .
C32 C31 H31A 109.7 .
N8 C31 H31B 109.7 .
C32 C31 H31B 109.7 .
H31A C31 H31B 108.2 .
C31 C32 S4 114.3(2) .
C31 C32 H32A 108.7 .
S4 C32 H32A 108.7 .
C31 C32 H32B 108.7 .
S4 C32 H32B 108.7 .
H32A C32 H32B 107.6 .
O1B Cl1B O3B 111.1(4) .
O1B Cl1B O4B 110.4(4) .
O3B Cl1B O4B 111.2(4) .
O1B Cl1B O2B 107.5(3) .
O3B Cl1B O2B 109.4(4) .
O4B Cl1B O2B 106.9(4) .
O3A Cl1A O2A 109.2(11) .
O3A Cl1A O1A 110.2(11) .
O2A Cl1A O1A 108.3(10) .
O3A Cl1A O4A 109.0(13) .
O2A Cl1A O4A 109.2(12) .
O1A Cl1A O4A 110.9(12) .
O8 Cl2 O5 110.18(19) .
O8 Cl2 O6 110.0(2) .
O5 Cl2 O6 108.74(18) .
O8 Cl2 O7 110.08(18) .
O5 Cl2 O7 109.13(19) .
O6 Cl2 O7 108.69(17) .
N101 C102 C103 178.0(8) .
C102 C103 H10D 109.5 .
C102 C103 H10E 109.5 .
H10D C103 H10E 109.5 .
C102 C103 H10F 109.5 .
H10D C103 H10F 109.5 .
H10E C103 H10F 109.5 .
C108 C103 H10G 109.5 .
C108 C103 H10H 109.5 .
H10G C103 H10H 109.5 .
C108 C103 H10I 109.5 .
H10G C103 H10I 109.5 .
H10H C103 H10I 109.5 .
N104 C108 C103 175(3) .
C52 N51 C52 104.1(12) 2_656
N51 C52 C53 169.8(14) .
C53 C52 C52 132.0(11) 2_656
C52 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C52 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C92 N91 N91 128.1(12) 2_656
N91 C92 C93 170.2(19) .
C92 C93 H93A 109.5 .
C92 C93 H93B 109.5 .
H93A C93 H93B 109.5 .
C92 C93 H93C 109.5 .
H93A C93 H93C 109.5 .
H93B C93 H93C 109.5 .
C38 C43 C42 121.2(5) .
C38 C43 H43 119.4 .
C42 C43 H43 119.4 .
C43 C38 C39 120.4(5) .
C43 C38 H38 119.8 .
C39 C38 H38 119.8 .
C40 C39 C38 117.3(5) .
C40 C39 H39 121.3 .
C38 C39 H39 121.3 .
C41 C40 C39 121.3(5) .
C41 C40 H40 119.3 .
C39 C40 H40 119.3 .
C40 C41 C42 120.3(5) .
C40 C41 H41 119.9 .
C42 C41 H41 119.9 .
C43 C42 C41 119.0(5) .
C43 C42 C44 120.9(7) .
C41 C42 C44 120.1(7) .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
N81 C82 C83 169(3) .
C82 C83 H83A 109.5 .
C82 C83 H83B 109.5 .
H83A C83 H83B 109.5 .
C82 C83 H83C 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 109.5 .
C62 N61 N102 52.3(7) .
N61 C62 N102 80.8(17) .
N61 C62 C63 174.5(14) .
N102 C62 C63 94.6(17) .
C62 C63 H63A 109.5 .
C62 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C62 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
N71 C72 C105 161(3) .
N71 C72 C73 174(2) .
105 C73 C72 71(5) .
C105 C73 C104 70(4) .
C72 C73 C104 117(3) .
C105 C73 H73A 88.1 .
C72 C73 H73A 109.5 .
C105 C73 H73B 160.2 .
C72 C73 H73B 109.9 .
C104 C73 H73B 123.5 .
H73A C73 H73B 109.5 .
C105 C73 H73C 54.2 .
C72 C73 H73C 109.0 .
C104 C73 H73C 84.2 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C104 N102 N61 112(4) .
C62 N102 N61 46.9(15) .
N102 C104 C105 168(6) .
N102 C104 C73 156(6) .
C73 C105 C72 85(6) .
C73 C105 C104 88(5) .
C72 C105 C104 129(5) .
C73 C105 H10A 110.6 .
C104 C105 H10A 113.8 .
C73 C105 H10B 128.8 .
C72 C105 H10B 119.5 .
C104 C105 H10B 103.9 .
H10A C105 H10B 109.5 .
C72 C105 H10C 80.2 .
C104 C105 H10C 110.5 .
H10A C105 H10C 109.5 .
H10B C105 H10C 109.5 .
C106 N103 N103 147(4) 2_656
N103 C106 C107 160(5) .
C106 C107 H10J 108.4 .
C106 C107 H10K 114.3 .
H10J C107 H10K 109.5 .
C106 C107 H10L 105.7 .
H10J C107 H10L 109.5 .
H10K C107 H10L 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S4 2.5289(8) .
Hg1 S2 2.5346(8) .
Hg1 S3 2.5502(8) .
Hg1 S1 2.5531(9) .
Hg1 Zn1 3.4948(4) .
Hg1 Zn2 3.5033(4) .
Zn1 N4 2.126(3) .
Zn1 N2 2.143(3) .
Zn1 N3 2.189(3) .
Zn1 N1 2.205(3) .
Zn1 S1 2.5210(9) .
Zn1 S2 2.5879(10) .
Zn2 N8 2.154(3) .
Zn2 N6 2.155(3) .
Zn2 N5 2.199(3) .
Zn2 N7 2.216(3) .
Zn2 S4 2.5470(9) .
Zn2 S3 2.5670(9) .
S1 C16 1.830(4) .
S2 C8 1.833(3) .
S3 C24 1.826(4) .
S4 C32 1.831(4) .
N1 C5 1.341(5) .
N1 C1 1.350(5) .
N2 C6 1.473(5) .
N2 C7 1.478(4) .
N2 H2 1.0000 .
N3 C13 1.334(5) .
N3 C9 1.347(4) .
N4 C14 1.469(5) .
N4 C15 1.482(4) .
N4 H4 1.0000 .
N5 C17 1.335(5) .
N5 C21 1.346(5) .
N6 C22 1.464(5) .
N6 C23 1.482(5) .
N6 H6 1.0000 .
N7 C25 1.339(4) .
N7 C29 1.343(5) .
N8 C31 1.475(4) .
N8 C30 1.478(5) .
N8 H8 1.0000 .
C1 C2 1.388(6) .
C1 H1 0.9500 .
C2 C3 1.380(7) .
C2 H2A 0.9500 .
C3 C4 1.379(6) .
C3 H3 0.9500 .
C4 C5 1.385(5) .
C4 H4A 0.9500 .
C5 C6 1.513(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.518(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.375(5) .
C9 H9 0.9500 .
C10 C11 1.364(6) .
C10 H10 0.9500 .
C11 C12 1.390(6) .
C11 H11 0.9500 .
C12 C13 1.393(5) .
C12 H12 0.9500 .
C13 C14 1.513(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.505(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.397(5) .
C17 H17 0.9500 .
C18 C19 1.388(7) .
C18 H18 0.9500 .
C19 C20 1.370(7) .
C19 H19 0.9500 .
C20 C21 1.386(5) .
C20 H20 0.9500 .
C21 C22 1.503(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.504(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.383(5) .
C25 H25 0.9500 .
C26 C27 1.381(6) .
C26 H26 0.9500 .
C27 C28 1.379(5) .
C27 H27 0.9500 .
C28 C29 1.390(5) .
C28 H28 0.9500 .
C29 C30 1.508(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.514(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
Cl1B O1B 1.426(5) .
Cl1B O3B 1.430(4) .
Cl1B O4B 1.432(4) .
Cl1B O2B 1.441(4) .
Cl1A O3A 1.425(9) .
Cl1A O2A 1.425(9) .
Cl1A O1A 1.426(9) .
Cl1A O4A 1.427(9) .
Cl2 O8 1.418(3) .
Cl2 O5 1.442(3) .
Cl2 O6 1.443(3) .
Cl2 O7 1.450(3) .
N101 C102 1.142(5) .
C102 C103 1.446(6) .
C103 C108 1.404(15) .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
N104 C108 1.131(16) .
N51 C52 1.192(7) .
N51 C52 1.192(7) 2_656
C52 C53 1.441(8) .
C52 C52 1.880(19) 2_656
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
N91 C92 1.158(8) .
N91 N91 1.76(3) 2_656
C92 C93 1.454(6) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C43 C38 1.360(12) .
C43 C42 1.398(12) .
C43 H43 0.9500 .
C38 C39 1.432(10) .
C38 H38 0.9500 .
C39 C40 1.414(10) .
C39 H39 0.9500 .
C40 C41 1.364(10) .
C40 H40 0.9500 .
C41 C42 1.408(10) .
C41 H41 0.9500 .
C42 C44 1.502(8) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N81 C82 1.170(8) .
C82 C83 1.454(9) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
N61 C62 1.170(7) .
N61 N102 1.58(4) .
C62 N102 1.27(3) .
C62 C63 1.451(8) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C72 N71 1.137(8) .
C72 C105 1.37(6) .
C72 C73 1.451(8) .
C73 C105 0.60(7) .
C73 C104 1.55(4) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9801 .
N102 C104 1.181(17) .
C104 C105 1.453(17) .
C105 H10A 0.9800 .
C105 H10B 0.9799 .
C105 H10C 0.9798 .
N103 C106 1.177(18) .
N103 N103 1.38(8) 2_656
C106 C107 1.446(18) .
C107 H10J 0.9799 .
C107 H10K 0.9801 .
C107 H10L 0.9803 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1B 1.00 2.21 3.056(5) 140.9 6_566
N4 H4 Cl2 1.00 2.88 3.819(3) 157.1 7_556
N4 H4 O5 1.00 2.35 3.174(4) 138.9 7_556
N4 H4 O6 1.00 2.38 3.232(4) 143.2 7_556
N6 H6 O2B 1.00 2.10 3.024(4) 152.3 5_666
N8 H8 O7 1.00 2.10 3.051(4) 158.2 .
C9 H9 O4B 0.95 2.47 3.188(7) 132.1 6_566
C10 H10 S4 0.95 3.01 3.661(4) 126.8 6_566
C16 H16B O6 0.99 2.57 3.352(4) 136.0 7_556
C17 H17 O7 0.95 2.58 3.507(6) 166.6 .
C25 H25 O2B 0.95 2.51 3.412(5) 158.3 5_666
C30 H30B S3 0.99 2.93 3.530(4) 119.8 .
C31 H31B N101 0.99 2.68 3.301(6) 121.1 7_556
C32 H32B O6 0.99 2.59 3.527(5) 158.5 .
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
C5 N1 C1 C2 0.3(5) .
Zn1 N1 C1 C2 -172.4(3) .
N1 C1 C2 C3 0.4(6) .
C1 C2 C3 C4 -1.0(6) .
C2 C3 C4 C5 0.9(7) .
C1 N1 C5 C4 -0.5(6) .
Zn1 N1 C5 C4 173.3(3) .
C1 N1 C5 C6 179.1(3) .
Zn1 N1 C5 C6 -7.2(4) .
C3 C4 C5 N1 -0.1(7) .
C3 C4 C5 C6 -179.6(4) .
C7 N2 C6 C5 -170.2(3) .
Zn1 N2 C6 C5 -46.5(3) .
N1 C5 C6 N2 36.3(5) .
C4 C5 C6 N2 -144.2(4) .
C6 N2 C7 C8 176.4(3) .
Zn1 N2 C7 C8 55.3(3) .
N2 C7 C8 S2 -57.8(3) .
Hg1 S2 C8 C7 -57.3(3) .
Zn1 S2 C8 C7 29.3(3) .
C13 N3 C9 C10 -1.3(5) .
Zn1 N3 C9 C10 175.0(3) .
N3 C9 C10 C11 0.0(6) .
C9 C10 C11 C12 1.2(6) .
C10 C11 C12 C13 -1.1(6) .
C9 N3 C13 C12 1.5(5) .
Zn1 N3 C13 C12 -175.4(3) .
C9 N3 C13 C14 -178.9(3) .
Zn1 N3 C13 C14 4.2(4) .
C11 C12 C13 N3 -0.3(6) .
C11 C12 C13 C14 -179.9(4) .
C15 N4 C14 C13 -169.0(3) .
Zn1 N4 C14 C13 -43.4(3) .
N3 C13 C14 N4 26.3(5) .
C12 C13 C14 N4 -154.1(3) .
C14 N4 C15 C16 172.7(3) .
Zn1 N4 C15 C16 49.9(4) .
N4 C15 C16 S1 -58.8(4) .
Zn1 S1 C16 C15 34.8(3) .
Hg1 S1 C16 C15 -52.8(3) .
C21 N5 C17 C18 -1.3(5) .
Zn2 N5 C17 C18 177.7(3) .
N5 C17 C18 C19 1.3(6) .
C17 C18 C19 C20 -0.4(6) .
C18 C19 C20 C21 -0.4(6) .
C17 N5 C21 C20 0.4(5) .
Zn2 N5 C21 C20 -178.8(3) .
C17 N5 C21 C22 179.6(3) .
Zn2 N5 C21 C22 0.5(4) .
C19 C20 C21 N5 0.5(6) .
C19 C20 C21 C22 -178.7(4) .
C23 N6 C22 C21 -171.8(3) .
Zn2 N6 C22 C21 -44.6(3) .
N5 C21 C22 N6 29.8(4) .
C20 C21 C22 N6 -151.0(3) .
C22 N6 C23 C24 172.5(3) .
Zn2 N6 C23 C24 48.6(3) .
N6 C23 C24 S3 -58.4(4) .
Hg1 S3 C24 C23 -51.5(3) .
Zn2 S3 C24 C23 35.6(3) .
C29 N7 C25 C26 -0.4(5) .
Zn2 N7 C25 C26 -174.9(3) .
N7 C25 C26 C27 -0.3(6) .
C25 C26 C27 C28 0.7(6) .
C26 C27 C28 C29 -0.3(5) .
C25 N7 C29 C28 0.7(5) .
Zn2 N7 C29 C28 176.0(3) .
C25 N7 C29 C30 -178.3(3) .
Zn2 N7 C29 C30 -3.0(3) .
C27 C28 C29 N7 -0.4(5) .
C27 C28 C29 C30 178.6(3) .
C31 N8 C30 C29 -173.1(3) .
Zn2 N8 C30 C29 -49.2(3) .
N7 C29 C30 N8 35.0(4) .
C28 C29 C30 N8 -144.0(3) .
C30 N8 C31 C32 175.2(3) .
Zn2 N8 C31 C32 54.1(3) .
N8 C31 C32 S4 -57.6(3) .
Hg1 S4 C32 C31 -57.9(3) .
Zn2 S4 C32 C31 30.0(3) .
C52 N51 C52 C53 -11(9) 2_656
C42 C43 C38 C39 -5.2(11) .
C43 C38 C39 C40 8.1(11) .
C38 C39 C40 C41 -8.0(12) .
C39 C40 C41 C42 5.0(13) .
C38 C43 C42 C41 1.9(11) .
C38 C43 C42 C44 -179.6(7) .
C40 C41 C42 C43 -1.7(12) .
C40 C41 C42 C44 179.8(7) .
C105 C72 C73 C104 54(5) .
C63 C62 N102 N61 177.0(13) .
N61 N102 C104 C105 73(35) .
N61 N102 C104 C73 4(14) .
C105 C73 C104 N102 151(15) .
C72 C73 C104 N102 96(13) .
C72 C73 C104 C105 -55(7) .
C104 C73 C105 C72 -129(4) .
C72 C73 C105 C104 129(4) .
N71 C72 C105 C73 172(7) .
N71 C72 C105 C104 89(10) .
C73 C72 C105 C104 -83(8) .
C73 C104 C105 C72 82(8) .
N103 N103 C106 C107 -4(31) 2_656
