# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1558990'
_audit_update_record             
;
2017-08-09 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C108 H100 Cd6 Cl6 Hg2 N16 O24 S4, Cd H12 O6, 10(C3 H7 N O), 3(H2O)'
_chemical_formula_sum            'C138 H188 Cd7 Cl6 Hg2 N26 O43 S4'
_chemical_formula_weight         4428.14

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'
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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.080(2)
_cell_length_b                   16.7412(13)
_cell_length_c                   20.135(3)
_cell_angle_alpha                101.243(2)
_cell_angle_beta                 108.605(3)
_cell_angle_gamma                111.309(2)
_cell_volume                     4479.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    13977
_cell_measurement_theta_min      3.0088
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.734
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43855
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16267
_reflns_number_gt                12200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+1.6600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16267
_refine_ls_number_parameters     1043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.03226(2) 0.66931(2) 0.60774(2) 0.03703(8) Uani 1 1 d . . . . .
Cd1 Cd 1.16113(3) 0.86016(3) 0.81570(3) 0.03491(12) Uani 1 1 d . . . . .
Cd2 Cd 0.60611(3) 0.76027(3) 0.75925(2) 0.03083(11) Uani 1 1 d . . . . .
Cd3 Cd 0.98175(3) 0.72452(3) 1.13874(2) 0.03198(11) Uani 1 1 d . . . . .
Cd4 Cd 1.0000 1.0000 1.0000 0.03250(14) Uani 1 2 d S . P . .
Cl1 Cl 1.22653(11) 0.79020(11) 0.73013(8) 0.0377(3) Uani 1 1 d . . . . .
Cl2 Cl 0.43149(11) 0.65188(11) 0.65889(9) 0.0421(4) Uani 1 1 d . . . . .
Cl3 Cl 0.96302(11) 0.59666(10) 1.19002(8) 0.0337(3) Uani 1 1 d . . . . .
S1 S 1.05492(14) 0.55270(13) 0.64599(11) 0.0517(5) Uani 1 1 d . . . . .
S2 S 0.99410(13) 0.77261(12) 0.55692(9) 0.0466(4) Uani 1 1 d . . . . .
O1 O 1.0013(3) 0.7384(3) 0.7237(3) 0.0404(10) Uani 1 1 d . . . . .
O2 O 0.9927(3) 0.8422(3) 0.8020(3) 0.0406(10) Uani 1 1 d . . . . .
O3 O 1.0508(4) 0.7895(4) 1.0542(3) 0.0501(12) Uani 1 1 d . . . . .
O4 O 1.0532(3) 0.6648(3) 1.0662(3) 0.0445(11) Uani 1 1 d . . . . .
O5 O 0.7430(3) 0.7633(3) 0.8703(2) 0.0371(10) Uani 1 1 d . . . . .
O6 O 0.5978(3) 0.6385(4) 0.8088(3) 0.0532(13) Uani 1 1 d . . . . .
O1W O 0.9408(3) 0.8625(3) 0.9183(3) 0.0486(12) Uani 1 1 d . . . . .
H1X H 0.8783 0.8475 0.8797 0.058 Uiso 1 1 d R U . . .
H1Y H 0.9860 0.8622 0.8967 0.058 Uiso 1 1 d R U . . .
O2W O 0.8987(3) 0.9289(3) 1.0465(2) 0.0381(10) Uani 1 1 d . . . . .
H2X H 0.9369 0.9382 1.0975 0.046 Uiso 1 1 d R U . . .
H2Y H 0.8529 0.9535 1.0447 0.046 Uiso 1 1 d R U . . .
O3W O 1.1219(3) 0.9680(3) 1.0642(3) 0.0419(11) Uani 1 1 d . . . . .
H3X H 1.1682 1.0190 1.1098 0.050 Uiso 1 1 d R U . . .
H3Y H 1.1553 0.9575 1.0341 0.050 Uiso 1 1 d R U . . .
O4W O 0.5000 0.5000 1.0000 0.123(5) Uani 1 2 d S . P . .
H4X H 0.4597 0.4886 1.0199 0.147 Uiso 0.5 1 d R U P . .
H4Y H 0.4820 0.4525 0.9637 0.147 Uiso 0.5 1 d R U P . .
O5W O 0.5234(16) 0.7901(14) 0.5051(11) 0.136(7) Uani 0.5 1 d . . P . .
H5X H 0.5072 0.7428 0.5174 0.163 Uiso 0.5 1 d R U P . .
H5Y H 0.5852 0.8243 0.5294 0.163 Uiso 0.5 1 d R U P . .
O6W O 1.0000 1.0000 0.5000 0.075(2) Uani 1 2 d S . P . .
H6X H 0.9599 0.9455 0.4871 0.090 Uiso 0.5 1 d R U P . .
H6Y H 1.0242 1.0041 0.4693 0.090 Uiso 0.5 1 d R U P . .
O7 O 1.3293(3) 0.9622(3) 0.9075(2) 0.0408(11) Uani 1 1 d . . . . .
O8 O 1.2143(3) 0.9863(3) 0.9339(2) 0.0363(10) Uani 1 1 d . . . . .
O9 O 1.2662(3) 1.0843(3) 1.2082(3) 0.0452(11) Uani 1 1 d . . . . .
O10 O 1.4047(3) 1.1264(3) 1.3023(2) 0.0401(10) Uani 1 1 d . . . . .
O11 O 0.9529(3) 0.8654(3) 1.1580(3) 0.0425(11) Uani 1 1 d . . . . .
O12 O 0.8997(3) 0.7671(3) 1.2115(2) 0.0406(10) Uani 1 1 d . . . . .
O13 O 0.4410(4) 0.0767(4) 0.6912(3) 0.0596(14) Uani 1 1 d . . . . .
O14 O 0.3710(4) 0.2940(4) 0.7189(3) 0.0622(15) Uani 1 1 d . . . . .
O15 O 0.8581(4) 0.4701(4) 0.8405(3) 0.0649(15) Uani 1 1 d . . . . .
O16 O 0.8324(4) 0.9462(4) 0.4664(3) 0.0663(16) Uani 1 1 d . . . . .
O17 O 0.4107(4) 0.6332(3) -0.0430(3) 0.0495(12) Uani 1 1 d . . . . .
N1 N 0.7094(4) 0.1800(4) 0.4546(3) 0.0436(13) Uani 1 1 d . . . . .
N2 N 0.7153(4) 0.5279(4) 0.2364(3) 0.0360(12) Uani 1 1 d . . . . .
N3 N 0.6890(4) 0.7123(4) 0.6965(3) 0.0398(13) Uani 1 1 d . . . . .
N4 N 1.1530(4) 0.7687(4) 0.8874(3) 0.0390(12) Uani 1 1 d . . . . .
N5 N 0.8347(4) 0.6482(3) 1.0287(3) 0.0316(11) Uani 1 1 d . . . . .
N6 N 1.4319(4) 1.1737(4) 1.1483(3) 0.0450(14) Uani 1 1 d . . . . .
N7 N 1.1416(4) 0.8279(3) 1.2258(3) 0.0343(11) Uani 1 1 d . . . . .
N8 N 0.8448(4) 1.0311(4) 1.2391(3) 0.0447(14) Uani 1 1 d . . . . .
N9 N 0.5532(5) 0.1059(4) 0.8123(4) 0.0554(16) Uani 1 1 d . . . . .
N10 N 0.4123(5) 0.3539(5) 0.6323(4) 0.0575(17) Uani 1 1 d . . . . .
N11 N 0.7402(5) 0.3980(4) 0.7133(4) 0.0543(16) Uani 1 1 d . . . . .
N12 N 0.8587(5) 0.9643(5) 0.5909(4) 0.0565(16) Uani 1 1 d . . . . .
N13 N 0.5688(5) 0.7290(4) 0.0477(4) 0.0611(18) Uani 1 1 d . . . . .
C1 C 0.9484(5) 0.4455(5) 0.5863(4) 0.0484(18) Uani 1 1 d . . . . .
C2 C 0.9397(5) 0.3725(4) 0.6108(4) 0.0430(17) Uani 1 1 d . . . . .
H2 H 0.9884 0.3810 0.6571 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8609(5) 0.2879(4) 0.5685(3) 0.0366(14) Uani 1 1 d . . . . .
H3 H 0.8543 0.2381 0.5859 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7910(5) 0.2747(4) 0.5006(4) 0.0387(15) Uani 1 1 d . . . . .
C5 C 0.7971(5) 0.3448(5) 0.4736(4) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.7469 0.3345 0.4275 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8798(5) 0.4338(5) 0.5155(4) 0.0497(18) Uani 1 1 d . . . . .
H6 H 0.8884 0.4827 0.4968 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6565(5) 0.1438(5) 0.5029(5) 0.0527(19) Uani 1 1 d . . . . .
H7A H 0.5966 0.0861 0.4712 0.079 Uiso 1 1 calc R U . . .
H7B H 0.6388 0.1891 0.5251 0.079 Uiso 1 1 calc R U . . .
H7C H 0.7009 0.1336 0.5428 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7481(5) 0.1182(5) 0.4278(4) 0.0422(15) Uani 1 1 d . . . . .
H8A H 0.7892 0.1091 0.4705 0.063 Uiso 1 1 calc R U . . .
H8B H 0.7878 0.1457 0.4026 0.063 Uiso 1 1 calc R U . . .
H8C H 0.6928 0.0589 0.3925 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6289(6) 0.1783(6) 0.3850(4) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.6553 0.1900 0.3483 0.089 Uiso 1 1 calc R U . . .
H9B H 0.6100 0.2257 0.4007 0.089 Uiso 1 1 calc R U . . .
H9C H 0.5708 0.1181 0.3623 0.089 Uiso 1 1 calc R U . . .
C10 C 0.9068(5) 0.7011(4) 0.4629(4) 0.0388(15) Uani 1 1 d . . . . .
C11 C 0.8315(5) 0.6163(4) 0.4462(4) 0.0407(15) Uani 1 1 d . . . . .
H11 H 0.8230 0.5954 0.4854 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7665(5) 0.5603(5) 0.3702(4) 0.0443(16) Uani 1 1 d . . . . .
H12 H 0.7131 0.5029 0.3588 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7802(5) 0.5886(4) 0.3124(3) 0.0329(13) Uani 1 1 d . . . . .
C14 C 0.8553(5) 0.6751(4) 0.3292(4) 0.0425(16) Uani 1 1 d . . . . .
H14 H 0.8627 0.6963 0.2899 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9200(5) 0.7309(4) 0.4041(4) 0.0402(15) Uani 1 1 d . . . . .
H15 H 0.9726 0.7888 0.4154 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6076(5) 0.4895(5) 0.2238(4) 0.0488(17) Uani 1 1 d . . . . .
H16D H 0.6042 0.4991 0.2722 0.073 Uiso 1 1 calc R U . . .
H16E H 0.5731 0.4237 0.1946 0.073 Uiso 1 1 calc R U . . .
H16F H 0.5763 0.5208 0.1964 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7406(6) 0.4469(5) 0.2197(4) 0.0490(18) Uani 1 1 d . . . . .
H17A H 0.7436 0.4211 0.2596 0.073 Uiso 1 1 calc R U . . .
H17B H 0.8047 0.4692 0.2174 0.073 Uiso 1 1 calc R U . . .
H17C H 0.6895 0.3995 0.1717 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7215(5) 0.5738(5) 0.1802(4) 0.0465(17) Uani 1 1 d . . . . .
H18A H 0.7849 0.5886 0.1777 0.070 Uiso 1 1 calc R U . . .
H18B H 0.7158 0.6302 0.1952 0.070 Uiso 1 1 calc R U . . .
H18C H 0.6676 0.5326 0.1310 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9560(5) 0.7710(4) 0.7470(4) 0.0364(14) Uani 1 1 d . . . . .
C20 C 0.8443(5) 0.7206(5) 0.7071(4) 0.0461(17) Uani 1 1 d . . . . .
C21 C 0.7981(5) 0.6363(4) 0.6460(4) 0.0416(16) Uani 1 1 d . . . . .
H21 H 0.8352 0.6110 0.6292 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6929(6) 0.5922(5) 0.6118(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.6579 0.5361 0.5706 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6405(5) 0.6314(4) 0.6388(4) 0.0418(16) Uani 1 1 d . . . . .
H23 H 0.5703 0.6008 0.6162 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7862(5) 0.7541(4) 0.7237(4) 0.0381(15) Uani 1 1 d . . . . .
H24 H 0.8188 0.8146 0.7591 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0709(5) 0.7291(5) 1.0384(4) 0.0464(17) Uani 1 1 d . . . . .
C26 C 1.1124(5) 0.7196(5) 0.9805(4) 0.0416(16) Uani 1 1 d . . . . .
C27 C 1.1389(5) 0.6506(4) 0.9648(4) 0.0422(16) Uani 1 1 d . . . . .
H27 H 1.1298 0.6081 0.9902 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1770(5) 0.6416(4) 0.9148(4) 0.0392(15) Uani 1 1 d . . . . .
H28 H 1.1989 0.5966 0.9064 0.047 Uiso 1 1 calc R U . . .
C29 C 1.1823(5) 0.7033(4) 0.8755(4) 0.0466(17) Uani 1 1 d . . . . .
H29 H 1.2077 0.6985 0.8391 0.056 Uiso 1 1 calc R U . . .
C30 C 1.1215(5) 0.7772(4) 0.9410(4) 0.0402(15) Uani 1 1 d . . . . .
H30 H 1.1048 0.8255 0.9520 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6838(5) 0.6830(5) 0.8603(4) 0.0445(16) Uani 1 1 d . . . . .
C32 C 0.7189(5) 0.6383(5) 0.9132(4) 0.0418(16) Uani 1 1 d . . . . .
C33 C 0.6564(5) 0.5445(5) 0.8991(4) 0.0403(15) Uani 1 1 d . . . . .
H33 H 0.5956 0.5102 0.8555 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6874(5) 0.5041(5) 0.9516(4) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.6478 0.4421 0.9442 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7794(6) 0.5589(5) 1.0158(4) 0.055(2) Uani 1 1 d . . . . .
H35 H 0.8024 0.5320 1.0504 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8056(4) 0.6872(4) 0.9781(4) 0.0378(15) Uani 1 1 d . . . . .
H36 H 0.8462 0.7497 0.9877 0.045 Uiso 1 1 calc R U . . .
C37 C 1.3045(5) 1.0019(4) 0.9512(3) 0.0352(14) Uani 1 1 d . . . . .
C38 C 1.3817(5) 1.0728(4) 1.0244(4) 0.0398(15) Uani 1 1 d . . . . .
C39 C 1.4829(4) 1.1004(4) 1.0401(4) 0.0382(15) Uani 1 1 d . . . . .
H39 H 1.5006 1.0777 1.0025 0.046 Uiso 1 1 calc R U . . .
C40 C 1.5565(5) 1.1612(5) 1.1117(4) 0.0443(16) Uani 1 1 d . . . . .
H40 H 1.6242 1.1773 1.1247 0.053 Uiso 1 1 calc R U . . .
C41 C 1.5263(5) 1.1971(5) 1.1631(4) 0.0409(16) Uani 1 1 d . . . . .
H41 H 1.5754 1.2404 1.2110 0.049 Uiso 1 1 calc R U . . .
C42 C 1.3588(5) 1.1137(5) 1.0781(4) 0.0389(15) Uani 1 1 d . . . . .
H42 H 1.2921 1.1005 1.0665 0.047 Uiso 1 1 calc R U . . .
C43 C 1.3194(5) 1.0681(5) 1.2564(4) 0.0463(18) Uani 1 1 d . . . . .
C44 C 1.2771(5) 0.9769(4) 1.2624(4) 0.0411(16) Uani 1 1 d . . . . .
C45 C 1.3402(5) 0.9525(5) 1.3092(4) 0.0451(16) Uani 1 1 d . . . . .
H45 H 1.4079 0.9952 1.3378 0.054 Uiso 1 1 calc R U . . .
C46 C 1.3048(5) 0.8662(4) 1.3143(4) 0.0403(15) Uani 1 1 d . . . . .
H46 H 1.3479 0.8495 1.3465 0.048 Uiso 1 1 calc R U . . .
C47 C 1.2052(5) 0.8040(5) 1.2714(4) 0.0478(17) Uani 1 1 d . . . . .
H47 H 1.1811 0.7442 1.2737 0.057 Uiso 1 1 calc R U . . .
C48 C 1.1770(5) 0.9140(5) 1.2201(4) 0.0393(15) Uani 1 1 d . . . . .
H48 H 1.1337 0.9302 1.1876 0.047 Uiso 1 1 calc R U . . .
C49 C 0.9100(5) 0.8396(4) 1.1975(4) 0.0412(16) Uani 1 1 d . . . . .
C50 C 0.8746(5) 0.9018(5) 1.2323(4) 0.0417(15) Uani 1 1 d . . . . .
C51 C 0.8227(5) 0.8724(5) 1.2737(4) 0.0474(17) Uani 1 1 d . . . . .
H51 H 0.8151 0.8184 1.2849 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7819(6) 0.9283(6) 1.2981(4) 0.060(2) Uani 1 1 d . . . . .
H52 H 0.7471 0.9129 1.3276 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7934(5) 1.0063(4) 1.2783(4) 0.0413(15) Uani 1 1 d . . . . .
H53 H 0.7639 1.0421 1.2933 0.050 Uiso 1 1 calc R U . . .
C54 C 0.8816(5) 0.9787(4) 1.2184(4) 0.0451(17) Uani 1 1 d . . . . .
H54 H 0.9177 0.9968 1.1902 0.054 Uiso 1 1 calc R U . . .
C55 C 0.5234(6) 0.1302(6) 0.7472(4) 0.0544(19) Uani 1 1 d . . . . .
H55 H 0.5654 0.1864 0.7459 0.065 Uiso 1 1 calc R U . . .
C56 C 0.4960(6) 0.0148(5) 0.8113(5) 0.0510(18) Uani 1 1 d . . . . .
H56A H 0.4256 -0.0017 0.7888 0.077 Uiso 1 1 calc R U . . .
H56B H 0.5157 0.0149 0.8627 0.077 Uiso 1 1 calc R U . . .
H56C H 0.5083 -0.0298 0.7819 0.077 Uiso 1 1 calc R U . . .
C57 C 0.6429(6) 0.1777(5) 0.8819(4) 0.0498(17) Uani 1 1 d . . . . .
H57A H 0.6523 0.1529 0.9225 0.075 Uiso 1 1 calc R U . . .
H57B H 0.6333 0.2318 0.8969 0.075 Uiso 1 1 calc R U . . .
H57C H 0.7013 0.1950 0.8716 0.075 Uiso 1 1 calc R U . . .
C58 C 0.3473(5) 0.2956(5) 0.6541(4) 0.0425(16) Uani 1 1 d . . . . .
H58 H 0.2818 0.2550 0.6176 0.051 Uiso 1 1 calc R U . . .
C59 C 0.5125(6) 0.4332(6) 0.6845(5) 0.058(2) Uani 1 1 d . . . . .
H59A H 0.5123 0.4583 0.7326 0.087 Uiso 1 1 calc R U . . .
H59B H 0.5273 0.4809 0.6624 0.087 Uiso 1 1 calc R U . . .
H59C H 0.5628 0.4117 0.6923 0.087 Uiso 1 1 calc R U . . .
C60 C 0.3962(5) 0.3527(6) 0.5560(4) 0.057(2) Uani 1 1 d . . . . .
H60A H 0.3403 0.2944 0.5197 0.086 Uiso 1 1 calc R U . . .
H60B H 0.4557 0.3597 0.5489 0.086 Uiso 1 1 calc R U . . .
H60C H 0.3820 0.4033 0.5485 0.086 Uiso 1 1 calc R U . . .
C61 C 0.7741(6) 0.4041(5) 0.7912(4) 0.0496(18) Uani 1 1 d . . . . .
H61 H 0.7346 0.3596 0.8056 0.059 Uiso 1 1 calc R U . . .
C62 C 0.7530(5) 0.4849(5) 0.6964(5) 0.053(2) Uani 1 1 d . . . . .
H62D H 0.6998 0.4701 0.6480 0.079 Uiso 1 1 calc R U . . .
H62E H 0.8168 0.5133 0.6944 0.079 Uiso 1 1 calc R U . . .
H62F H 0.7505 0.5276 0.7358 0.079 Uiso 1 1 calc R U . . .
C63 C 0.6825(7) 0.3305(6) 0.6501(5) 0.071(3) Uani 1 1 d . . . . .
H63A H 0.7214 0.3056 0.6327 0.106 Uiso 1 1 calc R U . . .
H63B H 0.6503 0.3524 0.6129 0.106 Uiso 1 1 calc R U . . .
H63C H 0.6322 0.2825 0.6569 0.106 Uiso 1 1 calc R U . . .
C64 C 0.8052(5) 0.9131(5) 0.5118(4) 0.0410(15) Uani 1 1 d . . . . .
H64 H 0.7497 0.8547 0.4936 0.049 Uiso 1 1 calc R U . . .
C65 C 0.8989(6) 0.9177(6) 0.6382(5) 0.061(2) Uani 1 1 d . . . . .
H65A H 0.8546 0.8916 0.6606 0.092 Uiso 1 1 calc R U . . .
H65B H 0.9643 0.9621 0.6779 0.092 Uiso 1 1 calc R U . . .
H65C H 0.9046 0.8687 0.6073 0.092 Uiso 1 1 calc R U . . .
C66 C 0.8656(6) 1.0554(6) 0.6162(5) 0.062(2) Uani 1 1 d . . . . .
H66A H 0.8693 1.0833 0.5780 0.093 Uiso 1 1 calc R U . . .
H66B H 0.9250 1.0937 0.6632 0.093 Uiso 1 1 calc R U . . .
H66C H 0.8071 1.0502 0.6242 0.093 Uiso 1 1 calc R U . . .
C67 C 0.4980(6) 0.6664(5) -0.0254(5) 0.057(2) Uani 1 1 d . . . . .
H67 H 0.5207 0.6502 -0.0617 0.069 Uiso 1 1 calc R U . . .
C68 C 0.6756(6) 0.7602(6) 0.0694(4) 0.058(2) Uani 1 1 d . . . . .
H68A H 0.6951 0.7175 0.0893 0.086 Uiso 1 1 calc R U . . .
H68B H 0.7133 0.8215 0.1079 0.086 Uiso 1 1 calc R U . . .
H68C H 0.6891 0.7620 0.0254 0.086 Uiso 1 1 calc R U . . .
C69 C 0.5384(6) 0.7702(6) 0.1024(4) 0.061(2) Uani 1 1 d . . . . .
H69A H 0.5950 0.8270 0.1404 0.091 Uiso 1 1 calc R U . . .
H69B H 0.5149 0.7270 0.1266 0.091 Uiso 1 1 calc R U . . .
H69C H 0.4853 0.7838 0.0762 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S1 2.337(2) . ?
Hg1 S2 2.3399(19) . ?
Hg1 Cl1 2.9113(15) . ?
Cd1 N4 2.298(5) . ?
Cd1 N8 2.319(6) 2_777 ?
Cd1 O7 2.422(4) . ?
Cd1 O1 2.424(4) . ?
Cd1 O8 2.507(4) . ?
Cd1 O2 2.530(5) . ?
Cd1 Cl1 2.5905(15) . ?
Cd2 N6 2.339(5) 2_777 ?
Cd2 N3 2.340(6) . ?
Cd2 O6 2.419(5) . ?
Cd2 O9 2.451(5) 2_777 ?
Cd2 O10 2.488(4) 2_777 ?
Cd2 Cl2 2.5509(16) . ?
Cd2 O5 2.566(4) . ?
Cd3 N7 2.320(5) . ?
Cd3 N5 2.343(5) . ?
Cd3 O4 2.406(4) . ?
Cd3 O12 2.431(4) . ?
Cd3 Cl3 2.5160(15) . ?
Cd3 O3 2.523(5) . ?
Cd3 O11 2.545(5) . ?
Cd4 O1W 2.200(5) . ?
Cd4 O1W 2.200(5) 2_777 ?
Cd4 O2W 2.224(4) 2_777 ?
Cd4 O2W 2.224(4) . ?
Cd4 O3W 2.283(4) 2_777 ?
Cd4 O3W 2.283(4) . ?
S1 C1 1.792(7) . ?
S2 C10 1.785(7) . ?
O1 C19 1.207(8) . ?
O2 C19 1.246(7) . ?
O3 C25 1.186(9) . ?
O4 C25 1.289(9) . ?
O5 C31 1.264(8) . ?
O6 C31 1.256(8) . ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9599 . ?
O2W H2X 0.9599 . ?
O2W H2Y 0.9601 . ?
O3W H3X 0.9600 . ?
O3W H3Y 0.9600 . ?
O4W H4X 0.8500 . ?
O4W H4Y 0.8500 . ?
O5W H5X 0.8502 . ?
O5W H5Y 0.8501 . ?
O6W H6X 0.8299 . ?
O6W H6Y 0.8301 . ?
O7 C37 1.251(8) . ?
O8 C37 1.288(8) . ?
O9 C43 1.221(8) . ?
O9 Cd2 2.451(5) 2_777 ?
O10 C43 1.247(8) . ?
O10 Cd2 2.488(4) 2_777 ?
O11 C49 1.250(9) . ?
O12 C49 1.264(8) . ?
O13 C55 1.272(9) . ?
O14 C58 1.245(9) . ?
O15 C61 1.289(9) . ?
O16 C64 1.270(9) . ?
O17 C67 1.201(9) . ?
N1 C8 1.490(9) . ?
N1 C4 1.494(8) . ?
N1 C7 1.554(10) . ?
N1 C9 1.562(9) . ?
N2 C13 1.439(8) . ?
N2 C18 1.493(9) . ?
N2 C16 1.524(8) . ?
N2 C17 1.558(9) . ?
N3 C24 1.320(9) . ?
N3 C23 1.354(8) . ?
N4 C30 1.335(9) . ?
N4 C29 1.350(9) . ?
N5 C35 1.352(9) . ?
N5 C36 1.364(8) . ?
N6 C41 1.334(8) . ?
N6 C42 1.385(8) . ?
N6 Cd2 2.339(5) 2_777 ?
N7 C47 1.376(9) . ?
N7 C48 1.387(9) . ?
N8 C54 1.299(9) . ?
N8 C53 1.332(9) . ?
N8 Cd1 2.319(6) 2_777 ?
N9 C55 1.435(10) . ?
N9 C56 1.460(10) . ?
N9 C57 1.511(10) . ?
N10 C58 1.399(9) . ?
N10 C60 1.469(10) . ?
N10 C59 1.511(10) . ?
N11 C63 1.297(10) . ?
N11 C61 1.455(10) . ?
N11 C62 1.515(9) . ?
N12 C64 1.440(10) . ?
N12 C66 1.461(10) . ?
N12 C65 1.482(10) . ?
N13 C67 1.423(10) . ?
N13 C68 1.482(10) . ?
N13 C69 1.490(11) . ?
C1 C2 1.382(10) . ?
C1 C6 1.421(10) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(9) . ?
C5 C6 1.433(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.378(9) . ?
C10 C15 1.418(10) . ?
C11 C12 1.423(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(9) . ?
C14 C15 1.404(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.515(9) . ?
C20 C24 1.344(10) . ?
C20 C21 1.426(9) . ?
C21 C22 1.426(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.528(10) . ?
C26 C30 1.362(9) . ?
C26 C27 1.385(10) . ?
C27 C28 1.347(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.413(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.499(10) . ?
C32 C36 1.383(9) . ?
C32 C33 1.432(9) . ?
C33 C34 1.419(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.425(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.484(8) . ?
C38 C42 1.385(9) . ?
C38 C39 1.426(9) . ?
C39 C40 1.406(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.476(10) . ?
C44 C45 1.387(10) . ?
C44 C48 1.403(9) . ?
C45 C46 1.386(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.517(10) . ?
C50 C54 1.342(10) . ?
C50 C51 1.391(10) . ?
C51 C52 1.420(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

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
_geom_angle_publ_flag
S1 Hg1 S2 173.37(6) . . ?
S1 Hg1 Cl1 84.83(6) . . ?
S2 Hg1 Cl1 101.64(5) . . ?
N4 Cd1 N8 166.2(2) . 2_777 ?
N4 Cd1 O7 88.08(19) . . ?
N8 Cd1 O7 91.99(19) 2_777 . ?
N4 Cd1 O1 86.07(18) . . ?
N8 Cd1 O1 95.45(18) 2_777 . ?
O7 Cd1 O1 170.59(15) . . ?
N4 Cd1 O8 85.17(17) . . ?
N8 Cd1 O8 83.79(18) 2_777 . ?
O7 Cd1 O8 53.63(14) . . ?
O1 Cd1 O8 132.95(14) . . ?
N4 Cd1 O2 88.70(18) . . ?
N8 Cd1 O2 81.50(18) 2_777 . ?
O7 Cd1 O2 135.00(14) . . ?
O1 Cd1 O2 52.28(15) . . ?
O8 Cd1 O2 81.37(14) . . ?
N4 Cd1 Cl1 100.07(14) . . ?
N8 Cd1 Cl1 93.73(16) 2_777 . ?
O7 Cd1 Cl1 89.84(11) . . ?
O1 Cd1 Cl1 83.94(12) . . ?
O8 Cd1 Cl1 143.11(10) . . ?
O2 Cd1 Cl1 134.82(11) . . ?
N6 Cd2 N3 163.23(18) 2_777 . ?
N6 Cd2 O6 89.1(2) 2_777 . ?
N3 Cd2 O6 86.8(2) . . ?
N6 Cd2 O9 85.8(2) 2_777 2_777 ?
N3 Cd2 O9 85.46(18) . 2_777 ?
O6 Cd2 O9 134.39(16) . 2_777 ?
N6 Cd2 O10 91.67(19) 2_777 2_777 ?
N3 Cd2 O10 94.23(18) . 2_777 ?
O6 Cd2 O10 173.56(15) . 2_777 ?
O9 Cd2 O10 52.05(16) 2_777 2_777 ?
N6 Cd2 Cl2 99.25(14) 2_777 . ?
N3 Cd2 Cl2 96.83(13) . . ?
O6 Cd2 Cl2 87.70(12) . . ?
O9 Cd2 Cl2 137.84(12) 2_777 . ?
O10 Cd2 Cl2 85.86(11) 2_777 . ?
N6 Cd2 O5 84.00(17) 2_777 . ?
N3 Cd2 O5 80.56(16) . . ?
O6 Cd2 O5 52.93(14) . . ?
O9 Cd2 O5 81.46(15) 2_777 . ?
O10 Cd2 O5 133.51(14) 2_777 . ?
Cl2 Cd2 O5 140.57(11) . . ?
N7 Cd3 N5 161.95(17) . . ?
N7 Cd3 O4 87.31(18) . . ?
N5 Cd3 O4 86.08(17) . . ?
N7 Cd3 O12 96.38(17) . . ?
N5 Cd3 O12 91.92(16) . . ?
O4 Cd3 O12 173.45(16) . . ?
N7 Cd3 Cl3 97.63(13) . . ?
N5 Cd3 Cl3 98.99(12) . . ?
O4 Cd3 Cl3 88.68(12) . . ?
O12 Cd3 Cl3 85.48(11) . . ?
N7 Cd3 O3 80.03(17) . . ?
N5 Cd3 O3 82.68(16) . . ?
O4 Cd3 O3 51.90(17) . . ?
O12 Cd3 O3 134.03(17) . . ?
Cl3 Cd3 O3 140.49(13) . . ?
N7 Cd3 O11 83.55(17) . . ?
N5 Cd3 O11 88.88(17) . . ?
O4 Cd3 O11 133.54(16) . . ?
O12 Cd3 O11 52.54(15) . . ?
Cl3 Cd3 O11 137.65(11) . . ?
O3 Cd3 O11 81.64(16) . . ?
O1W Cd4 O1W 180.0(3) . 2_777 ?
O1W Cd4 O2W 95.22(17) . 2_777 ?
O1W Cd4 O2W 84.78(17) 2_777 2_777 ?
O1W Cd4 O2W 84.78(17) . . ?
O1W Cd4 O2W 95.22(17) 2_777 . ?
O2W Cd4 O2W 180.0(2) 2_777 . ?
O1W Cd4 O3W 96.00(17) . 2_777 ?
O1W Cd4 O3W 84.01(17) 2_777 2_777 ?
O2W Cd4 O3W 93.74(17) 2_777 2_777 ?
O2W Cd4 O3W 86.26(18) . 2_777 ?
O1W Cd4 O3W 84.01(17) . . ?
O1W Cd4 O3W 95.99(17) 2_777 . ?
O2W Cd4 O3W 86.26(18) 2_777 . ?
O2W Cd4 O3W 93.74(17) . . ?
O3W Cd4 O3W 180.0(3) 2_777 . ?
Cd1 Cl1 Hg1 94.88(5) . . ?
C1 S1 Hg1 108.8(3) . . ?
C10 S2 Hg1 102.6(2) . . ?
C19 O1 Cd1 93.9(4) . . ?
C19 O2 Cd1 88.0(4) . . ?
C25 O3 Cd3 91.9(5) . . ?
C25 O4 Cd3 94.8(4) . . ?
C31 O5 Cd2 88.0(4) . . ?
C31 O6 Cd2 94.9(4) . . ?
Cd4 O1W H1X 109.2 . . ?
Cd4 O1W H1Y 109.2 . . ?
H1X O1W H1Y 109.5 . . ?
Cd4 O2W H2X 108.9 . . ?
Cd4 O2W H2Y 109.7 . . ?
H2X O2W H2Y 109.5 . . ?
Cd4 O3W H3X 109.4 . . ?
Cd4 O3W H3Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4X O4W H4Y 109.5 . . ?
H5X O5W H5Y 109.5 . . ?
H6X O6W H6Y 107.7 . . ?
C37 O7 Cd1 94.2(4) . . ?
C37 O8 Cd1 89.4(3) . . ?
C43 O9 Cd2 93.7(4) . 2_777 ?
C43 O10 Cd2 91.3(4) . 2_777 ?
C49 O11 Cd3 90.0(4) . . ?
C49 O12 Cd3 95.0(4) . . ?
C8 N1 C4 110.9(5) . . ?
C8 N1 C7 110.7(5) . . ?
C4 N1 C7 108.7(5) . . ?
C8 N1 C9 108.3(6) . . ?
C4 N1 C9 112.0(5) . . ?
C7 N1 C9 106.2(6) . . ?
C13 N2 C18 113.4(5) . . ?
C13 N2 C16 111.2(5) . . ?
C18 N2 C16 105.1(5) . . ?
C13 N2 C17 108.6(5) . . ?
C18 N2 C17 109.5(5) . . ?
C16 N2 C17 108.8(5) . . ?
C24 N3 C23 117.3(6) . . ?
C24 N3 Cd2 121.2(4) . . ?
C23 N3 Cd2 120.4(4) . . ?
C30 N4 C29 117.9(6) . . ?
C30 N4 Cd1 123.4(4) . . ?
C29 N4 Cd1 118.7(4) . . ?
C35 N5 C36 120.3(5) . . ?
C35 N5 Cd3 115.3(4) . . ?
C36 N5 Cd3 124.3(4) . . ?
C41 N6 C42 119.7(5) . . ?
C41 N6 Cd2 118.9(4) . 2_777 ?
C42 N6 Cd2 121.4(4) . 2_777 ?
C47 N7 C48 119.8(6) . . ?
C47 N7 Cd3 123.9(4) . . ?
C48 N7 Cd3 115.3(4) . . ?
C54 N8 C53 116.9(6) . . ?
C54 N8 Cd1 119.1(5) . 2_777 ?
C53 N8 Cd1 122.3(5) . 2_777 ?
C55 N9 C56 120.4(6) . . ?
C55 N9 C57 118.4(6) . . ?
C56 N9 C57 121.2(7) . . ?
C58 N10 C60 127.5(7) . . ?
C58 N10 C59 125.6(7) . . ?
C60 N10 C59 106.8(6) . . ?
C63 N11 C61 133.6(8) . . ?
C63 N11 C62 106.5(7) . . ?
C61 N11 C62 118.5(6) . . ?
C64 N12 C66 116.7(6) . . ?
C64 N12 C65 116.2(6) . . ?
C66 N12 C65 127.1(7) . . ?
C67 N13 C68 120.5(7) . . ?
C67 N13 C69 121.2(7) . . ?
C68 N13 C69 118.2(6) . . ?
C2 C1 C6 121.3(7) . . ?
C2 C1 S1 116.1(5) . . ?
C6 C1 S1 122.4(6) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 N1 120.0(6) . . ?
C3 C4 N1 118.1(6) . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 116.9(7) . . ?
C1 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.7(6) . . ?
C11 C10 S2 121.9(5) . . ?
C15 C10 S2 118.3(5) . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 N2 118.8(5) . . ?
C14 C13 N2 121.5(6) . . ?
C13 C14 C15 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
N2 C16 H16D 109.5 . . ?
N2 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
N2 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 O2 125.8(6) . . ?
O1 C19 C20 117.7(6) . . ?
O2 C19 C20 116.5(6) . . ?
C24 C20 C21 117.9(6) . . ?
C24 C20 C19 123.0(6) . . ?
C21 C20 C19 118.9(6) . . ?
C22 C21 C20 115.8(7) . . ?
C22 C21 H21 122.1 . . ?
C20 C21 H21 122.1 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N3 C23 C22 120.7(6) . . ?
N3 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N3 C24 C20 127.3(6) . . ?
N3 C24 H24 116.4 . . ?
C20 C24 H24 116.4 . . ?
O3 C25 O4 121.4(7) . . ?
O3 C25 C26 121.9(7) . . ?
O4 C25 C26 116.5(7) . . ?
C30 C26 C27 118.0(6) . . ?
C30 C26 C25 120.8(7) . . ?
C27 C26 C25 121.1(6) . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 115.9(6) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 H28 122.0 . . ?
N4 C29 C28 123.0(7) . . ?
N4 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
N4 C30 C26 122.8(6) . . ?
N4 C30 H30 118.6 . . ?
C26 C30 H30 118.6 . . ?
O6 C31 O5 124.1(7) . . ?
O6 C31 C32 118.2(6) . . ?
O5 C31 C32 117.7(6) . . ?
C36 C32 C33 119.5(6) . . ?
C36 C32 C31 121.7(6) . . ?
C33 C32 C31 118.6(6) . . ?
C34 C33 C32 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 118.3(7) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
N5 C35 C34 121.6(7) . . ?
N5 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
N5 C36 C32 121.8(6) . . ?
N5 C36 H36 119.1 . . ?
C32 C36 H36 119.1 . . ?
O7 C37 O8 122.4(5) . . ?
O7 C37 C38 119.3(6) . . ?
O8 C37 C38 118.3(6) . . ?
C42 C38 C39 118.7(6) . . ?
C42 C38 C37 122.3(6) . . ?
C39 C38 C37 119.1(6) . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 117.5(6) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
N6 C41 C40 123.2(6) . . ?
N6 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
N6 C42 C38 121.0(6) . . ?
N6 C42 H42 119.5 . . ?
C38 C42 H42 119.5 . . ?
O9 C43 O10 122.8(6) . . ?
O9 C43 C44 117.5(6) . . ?
O10 C43 C44 119.6(6) . . ?
C45 C44 C48 119.9(7) . . ?
C45 C44 C43 118.1(6) . . ?
C48 C44 C43 121.9(7) . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
N7 C47 C46 121.1(6) . . ?
N7 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
N7 C48 C44 119.7(6) . . ?
N7 C48 H48 120.2 . . ?
C44 C48 H48 120.2 . . ?
O11 C49 O12 122.5(6) . . ?
O11 C49 C50 117.3(6) . . ?
O12 C49 C50 120.1(7) . . ?
C54 C50 C51 118.4(7) . . ?
C54 C50 C49 123.0(7) . . ?
C51 C50 C49 118.2(7) . . ?
C50 C51 C52 115.9(7) . . ?
C50 C51 H51 122.1 . . ?
C52 C51 H51 122.1 . . ?
C53 C52 C51 119.7(7) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
N8 C53 C52 121.4(7) . . ?
N8 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
N8 C54 C50 127.6(7) . . ?
N8 C54 H54 116.2 . . ?
C50 C54 H54 116.2 . . ?
O13 C55 N9 120.3(7) . . ?
O13 C55 H55 119.8 . . ?
N9 C55 H55 119.8 . . ?
N9 C56 H56A 109.5 . . ?
N9 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N9 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 H57A 109.5 . . ?
N9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O14 C58 N10 123.4(7) . . ?
O14 C58 H58 118.3 . . ?
N10 C58 H58 118.3 . . ?
N10 C59 H59A 109.5 . . ?
N10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N10 C60 H60A 109.5 . . ?
N10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O15 C61 N11 119.8(7) . . ?
O15 C61 H61 120.1 . . ?
N11 C61 H61 120.1 . . ?
N11 C62 H62D 109.5 . . ?
N11 C62 H62E 109.5 . . ?
H62D C62 H62E 109.5 . . ?
N11 C62 H62F 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
N11 C63 H63A 109.5 . . ?
N11 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N11 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O16 C64 N12 119.7(6) . . ?
O16 C64 H64 120.2 . . ?
N12 C64 H64 120.2 . . ?
N12 C65 H65A 109.5 . . ?
N12 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N12 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N12 C66 H66A 109.5 . . ?
N12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O17 C67 N13 122.5(8) . . ?
O17 C67 H67 118.8 . . ?
N13 C67 H67 118.8 . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N13 C69 H69A 109.5 . . ?
N13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

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
O1W H1X O5 0.96 2.04 2.717(6) 126.0 .
O1W H1Y O2 0.96 1.91 2.728(7) 140.9 .
O2W H2X O11 0.96 1.91 2.700(6) 137.9 .
O3W H3X O9 0.96 1.87 2.793(6) 159.3 .
O3W H3Y O8 0.96 2.54 3.414(7) 150.7 .
O2W H2Y O8 0.96 1.81 2.754(6) 165.7 2_777
O6W H6X O16 0.83 1.96 2.317(6) 104.7 .
O6W H6Y O16 0.83 1.99 2.317(6) 102.4 2_776
O6W H6Y N12 0.83 2.51 3.311(7) 164.0 2_776

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.119

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1558989'
_audit_update_record             
;
2017-08-09 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C24 H30 Hg N3 O2 S2), 2(F6 P), 3(C2 H3 N), 2(C H4 O)'
_chemical_formula_sum            'C56 H77 F12 Hg2 N9 O6 P2 S4'
_chemical_formula_weight         1791.63

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4455(17)
_cell_length_b                   10.670(2)
_cell_length_c                   19.8160(15)
_cell_angle_alpha                93.09(2)
_cell_angle_beta                 99.53(3)
_cell_angle_gamma                94.56(2)
_cell_volume                     1751.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6991
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.35

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.627
_shelx_estimated_absorpt_T_min   0.206
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17096
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6363
_reflns_number_gt                5323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+3.6919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6363
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3330(7) 0.4424(6) 0.3412(3) 0.0426(14) Uani 1 1 d . . . . .
C2 C 0.2503(7) 0.5419(6) 0.3173(3) 0.0441(15) Uani 1 1 d . . . . .
H2 H 0.2020 0.5894 0.3490 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2330(7) 0.5768(5) 0.2525(3) 0.0389(13) Uani 1 1 d . . . . .
H3 H 0.1747 0.6465 0.2391 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3041(6) 0.5064(6) 0.2047(3) 0.0405(13) Uani 1 1 d . . . . .
C5 C 0.3898(6) 0.3989(5) 0.2269(3) 0.0338(12) Uani 1 1 d . . . . .
H5 H 0.4341 0.3490 0.1948 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4069(6) 0.3690(5) 0.2943(3) 0.0361(12) Uani 1 1 d . . . . .
H6 H 0.4665 0.3010 0.3095 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2488(7) 0.4171(5) 0.0839(3) 0.0435(14) Uani 1 1 d . . . . .
H7A H 0.1694 0.3619 0.1017 0.065 Uiso 1 1 calc R U . . .
H7B H 0.3459 0.3734 0.0820 0.065 Uiso 1 1 calc R U . . .
H7C H 0.2031 0.4388 0.0377 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4499(6) 0.5996(6) 0.1203(3) 0.0419(14) Uani 1 1 d . . . . .
H8A H 0.5352 0.5431 0.1311 0.063 Uiso 1 1 calc R U . . .
H8B H 0.4746 0.6763 0.1510 0.063 Uiso 1 1 calc R U . . .
H8C H 0.4432 0.6219 0.0727 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1615(7) 0.6246(6) 0.1108(4) 0.0496(16) Uani 1 1 d . . . . .
H9A H 0.1868 0.7022 0.1408 0.074 Uiso 1 1 calc R U . . .
H9B H 0.0565 0.5845 0.1165 0.074 Uiso 1 1 calc R U . . .
H9C H 0.1579 0.6449 0.0630 0.074 Uiso 1 1 calc R U . . .
C10 C 0.0398(7) 0.8056(5) 0.4549(3) 0.0387(13) Uani 1 1 d . . . . .
C11 C -0.0888(7) 0.8718(5) 0.4534(3) 0.0416(14) Uani 1 1 d . . . . .
H11 H -0.1537 0.8630 0.4880 0.050 Uiso 1 1 calc R U . . .
C12 C -0.1294(6) 0.9544(5) 0.4014(3) 0.0330(12) Uani 1 1 d . . . . .
H12 H -0.2214 1.0003 0.4012 0.040 Uiso 1 1 d R U . . .
C13 C -0.0359(6) 0.9705(5) 0.3516(3) 0.0321(12) Uani 1 1 d . . . . .
C14 C 0.1081(7) 0.9083(5) 0.3536(3) 0.0391(13) Uani 1 1 d . . . . .
H14 H 0.1780 0.9213 0.3212 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1388(6) 0.8293(5) 0.4047(3) 0.0321(12) Uani 1 1 d . . . . .
H15 H 0.2339 0.7866 0.4071 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0699(7) 1.1593(5) 0.3029(3) 0.0411(14) Uani 1 1 d . . . . .
H16D H 0.1369 1.1588 0.3483 0.062 Uiso 1 1 calc R U . . .
H16E H 0.0273 1.2417 0.2977 0.062 Uiso 1 1 calc R U . . .
H16F H 0.1352 1.1432 0.2674 0.062 Uiso 1 1 calc R U . . .
C17 C -0.2232(7) 1.1254(6) 0.2957(3) 0.0479(17) Uani 1 1 d . . . . .
H17A H -0.2167 1.1717 0.3403 0.072 Uiso 1 1 calc R U . . .
H17B H -0.3190 1.0648 0.2874 0.072 Uiso 1 1 calc R U . . .
H17C H -0.2307 1.1848 0.2596 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0916(6) 0.9786(4) 0.2292(3) 0.0280(11) Uani 1 1 d . . . . .
H18B H 0.0118 0.9467 0.2242 0.034 Uiso 1 1 d R U . . .
H18C H -0.1254 1.0313 0.1914 0.034 Uiso 1 1 d R U . . .
H18A H -0.1731 0.9075 0.2284 0.034 Uiso 1 1 d R U . . .
C19 C 0.3393(6) 0.3647(5) 0.6208(3) 0.0355(12) Uani 1 1 d . . . . .
H19 H 0.3986 0.3315 0.5883 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3499(7) 0.3135(5) 0.6810(3) 0.0342(12) Uani 1 1 d . . . . .
C21 C 0.2599(6) 0.3592(5) 0.7299(3) 0.0297(11) Uani 1 1 d . . . . .
H21 H 0.2641 0.3237 0.7730 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1685(6) 0.4541(5) 0.7136(3) 0.0335(12) Uani 1 1 d . . . . .
H22 H 0.1076 0.4861 0.7459 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1609(6) 0.5075(5) 0.6492(2) 0.0320(12) Uani 1 1 d . . . . .
H23 H 0.0951 0.5745 0.6387 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4531(6) 0.2062(5) 0.6960(3) 0.0327(12) Uani 1 1 d . . . . .
C27 C 0.2292(7) 0.1941(6) 0.9320(3) 0.0430(14) Uani 1 1 d . . . . .
C28 C 0.2879(7) 0.0953(7) 0.9761(3) 0.0567(18) Uani 1 1 d . . . . .
H28A H 0.2462 0.1031 1.0193 0.085 Uiso 1 1 calc R U . . .
H28B H 0.4060 0.1047 0.9857 0.085 Uiso 1 1 calc R U . . .
H28C H 0.2505 0.0123 0.9528 0.085 Uiso 1 1 calc R U . . .
C29 C 0.5130(16) 0.9923(13) 0.4560(6) 0.048(3) Uani 0.5 1 d . . P . .
H29B H 0.5963 1.0587 0.4556 0.057 Uiso 0.5 1 d R U P . .
H29C H 0.5342 0.9254 0.4254 0.057 Uiso 0.5 1 d R U P . .
H29A H 0.4164 1.0236 0.4333 0.057 Uiso 0.5 1 d R U P . .
C30 C 0.5599(13) 0.9378(11) 0.5203(7) 0.040(3) Uani 0.5 1 d . . P . .
C31 C 0.3258(7) 0.9691(6) 0.2120(3) 0.0439(14) Uani 1 1 d . . . . .
H31B H 0.2264 0.9784 0.1800 0.053 Uiso 1 1 d R U . . .
H31C H 0.3098 0.8955 0.2385 0.053 Uiso 1 1 d R U . . .
H31A H 0.4137 0.9576 0.1863 0.053 Uiso 1 1 d R U . . .
F1 F 0.2866(5) 0.6473(4) 0.8461(2) 0.0687(11) Uani 1 1 d . . . . .
F2 F 0.0762(5) 0.7409(4) 0.8636(2) 0.0645(11) Uani 1 1 d . . . . .
F3 F 0.2078(4) 0.7951(3) 0.97444(18) 0.0543(9) Uani 1 1 d . . . . .
F4 F 0.3234(4) 0.8397(3) 0.88490(19) 0.0549(9) Uani 1 1 d . . . . .
F5 F 0.4016(5) 0.6863(4) 0.9490(2) 0.0692(12) Uani 1 1 d . . . . .
F6 F 0.1567(5) 0.6019(4) 0.9359(2) 0.0668(12) Uani 1 1 d . . . . .
Hg1 Hg 0.23179(3) 0.54580(2) 0.48727(2) 0.03073(7) Uani 1 1 d . . . . .
N1 N 0.2915(5) 0.5346(4) 0.1299(2) 0.0354(10) Uani 1 1 d . . . . .
N2 N -0.0723(5) 1.0550(4) 0.2956(2) 0.0298(9) Uani 1 1 d . . . . .
N3 N 0.2474(5) 0.4631(4) 0.60255(19) 0.0296(9) Uani 1 1 d . . . . .
N5 N 0.1885(5) 0.2610(5) 0.8930(3) 0.0418(12) Uani 1 1 d . . . . .
N6 N 0.5916(12) 0.9049(10) 0.5750(5) 0.046(2) Uani 0.5 1 d . . P . .
O1 O 0.5277(4) 0.1702(4) 0.6517(2) 0.0412(9) Uani 1 1 d . . . . .
O2 O 0.4559(4) 0.1646(3) 0.75425(18) 0.0347(8) Uani 1 1 d . . . . .
O3 O 0.3665(5) 1.0792(4) 0.2581(2) 0.0503(11) Uani 1 1 d . . . . .
H3X H 0.3675 1.0600 0.2992 0.076 Uiso 1 1 d R U . . .
P1 P 0.2411(2) 0.71756(17) 0.90940(9) 0.0491(4) Uani 1 1 d . . . . .
S1 S 0.36157(14) 0.39896(11) 0.42641(6) 0.0239(2) Uani 1 1 d . . . . .
S2 S 0.08191(14) 0.70772(11) 0.52233(6) 0.0241(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(9) . ?
C1 C6 1.434(8) . ?
C1 S1 1.759(6) . ?
C2 C3 1.344(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.454(8) . ?
C4 N1 1.515(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.493(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.503(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.530(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.339(8) . ?
C10 C15 1.423(7) . ?
C10 S2 1.747(5) . ?
C11 C12 1.409(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.428(8) . ?
C13 N2 1.476(6) . ?
C14 C15 1.356(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N2 1.554(7) . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 N2 1.531(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.488(6) . ?
C18 H18B 0.9799 . ?
C18 H18C 0.9799 . ?
C18 H18A 0.9800 . ?
C19 C20 1.331(8) . ?
C19 N3 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(7) . ?
C20 C24 1.506(7) . ?
C21 C22 1.342(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.420(7) . ?
C22 H22 0.9500 . ?
C23 N3 1.358(7) . ?
C23 H23 0.9500 . ?
C24 O1 1.225(6) . ?
C24 O2 1.257(6) . ?
C27 N5 1.111(7) . ?
C27 C28 1.469(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.134(16) 2_676 ?
C29 C30 1.439(17) . ?
C29 N6 1.551(16) 2_676 ?
C29 C29 1.79(2) 2_676 ?
C29 H29B 0.9595 . ?
C29 H29C 0.9590 . ?
C29 H29A 0.9574 . ?
C30 C29 1.134(16) 2_676 ?
C30 N6 1.152(15) . ?
C30 C30 1.87(2) 2_676 ?
C31 O3 1.431(7) . ?
C31 H31B 0.9801 . ?
C31 H31C 0.9799 . ?
C31 H31A 0.9800 . ?
F1 P1 1.545(4) . ?
F2 P1 1.576(4) . ?
F3 P1 1.571(4) . ?
F4 P1 1.566(4) . ?
F5 P1 1.521(4) . ?
F6 P1 1.536(4) . ?
Hg1 S2 2.3621(13) . ?
Hg1 S1 2.3702(13) . ?
Hg1 N3 2.480(4) . ?
N6 C29 1.551(16) 2_676 ?
O3 H3X 0.8500 . ?

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
_geom_angle_publ_flag
C2 C1 C6 118.7(6) . . ?
C2 C1 S1 125.3(5) . . ?
C6 C1 S1 116.0(5) . . ?
C3 C2 C1 124.9(6) . . ?
C3 C2 H2 117.5 . . ?
C1 C2 H2 117.5 . . ?
C2 C3 C4 118.1(6) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 N1 123.3(5) . . ?
C5 C4 N1 117.4(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 116.9(4) . . ?
C11 C10 S2 117.6(4) . . ?
C15 C10 S2 125.3(4) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 N2 123.2(5) . . ?
C14 C13 N2 116.4(4) . . ?
C15 C14 C13 115.8(5) . . ?
C15 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
C14 C15 C10 125.1(5) . . ?
C14 C15 H15 117.5 . . ?
C10 C15 H15 117.5 . . ?
N2 C16 H16D 109.5 . . ?
N2 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
N2 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18B 109.1 . . ?
N2 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C18 H18A 109.8 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
C20 C19 N3 124.2(5) . . ?
C20 C19 H19 117.9 . . ?
N3 C19 H19 117.9 . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 C24 120.2(5) . . ?
C21 C20 C24 120.7(5) . . ?
C22 C21 C20 118.2(5) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
N3 C23 C22 120.1(5) . . ?
N3 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O1 C24 O2 126.7(5) . . ?
O1 C24 C20 117.8(5) . . ?
O2 C24 C20 115.5(5) . . ?
N5 C27 C28 172.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C30 92.4(12) 2_676 . ?
C30 C29 N6 47.8(9) 2_676 2_676 ?
C30 C29 N6 140.2(13) . 2_676 ?
C30 C29 C29 53.2(10) 2_676 2_676 ?
C30 C29 C29 39.2(6) . 2_676 ?
N6 C29 C29 101.0(12) 2_676 2_676 ?
C30 C29 H29B 89.4 2_676 . ?
C30 C29 H29B 103.9 . . ?
N6 C29 H29B 80.6 2_676 . ?
C29 C29 H29B 100.7 2_676 . ?
C30 C29 H29C 157.8 2_676 . ?
C30 C29 H29C 99.3 . . ?
N6 C29 H29C 117.8 2_676 . ?
C29 C29 H29C 135.7 2_676 . ?
H29B C29 H29C 105.9 . . ?
C30 C29 H29A 54.5 2_676 . ?
C30 C29 H29A 135.0 . . ?
N6 C29 H29A 25.0 2_676 . ?
C29 C29 H29A 101.5 2_676 . ?
H29B C29 H29A 105.0 . . ?
H29C C29 H29A 105.0 . . ?
C29 C30 N6 85.4(12) 2_676 . ?
C29 C30 C29 87.6(12) 2_676 . ?
N6 C30 C29 172.8(14) . . ?
C29 C30 C30 50.3(8) 2_676 2_676 ?
N6 C30 C30 135.7(14) . 2_676 ?
C29 C30 C30 37.3(8) . 2_676 ?
O3 C31 H31B 109.9 . . ?
O3 C31 H31C 109.2 . . ?
H31B C31 H31C 109.5 . . ?
O3 C31 H31A 109.4 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
S2 Hg1 S1 166.69(4) . . ?
S2 Hg1 N3 89.28(10) . . ?
S1 Hg1 N3 103.66(10) . . ?
C7 N1 C8 111.3(4) . . ?
C7 N1 C4 111.3(4) . . ?
C8 N1 C4 108.0(4) . . ?
C7 N1 C9 108.2(5) . . ?
C8 N1 C9 107.7(4) . . ?
C4 N1 C9 110.4(4) . . ?
C13 N2 C18 108.2(4) . . ?
C13 N2 C17 115.9(4) . . ?
C18 N2 C17 108.0(4) . . ?
C13 N2 C16 107.9(4) . . ?
C18 N2 C16 111.6(4) . . ?
C17 N2 C16 105.3(4) . . ?
C23 N3 C19 117.0(4) . . ?
C23 N3 Hg1 122.0(3) . . ?
C19 N3 Hg1 121.0(3) . . ?
C30 N6 C29 46.8(8) . 2_676 ?
C31 O3 H3X 110.3 . . ?
F5 P1 F6 89.8(2) . . ?
F5 P1 F1 87.1(3) . . ?
F6 P1 F1 96.1(3) . . ?
F5 P1 F4 90.9(2) . . ?
F6 P1 F4 177.2(3) . . ?
F1 P1 F4 86.6(2) . . ?
F5 P1 F3 90.2(2) . . ?
F6 P1 F3 87.3(2) . . ?
F1 P1 F3 175.6(3) . . ?
F4 P1 F3 90.0(2) . . ?
F5 P1 F2 175.1(3) . . ?
F6 P1 F2 89.2(2) . . ?
F1 P1 F2 88.3(2) . . ?
F4 P1 F2 90.2(2) . . ?
F3 P1 F2 94.6(2) . . ?
C1 S1 Hg1 105.6(2) . . ?
C10 S2 Hg1 108.7(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.1(9) . . . . ?
S1 C1 C2 C3 178.0(4) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C2 C3 C4 N1 179.1(5) . . . . ?
C3 C4 C5 C6 -2.6(8) . . . . ?
N1 C4 C5 C6 179.4(5) . . . . ?
C4 C5 C6 C1 2.6(8) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
S1 C1 C6 C5 -179.6(4) . . . . ?
C15 C10 C11 C12 4.3(9) . . . . ?
S2 C10 C11 C12 179.0(4) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 C14 -2.9(8) . . . . ?
C11 C12 C13 N2 179.7(5) . . . . ?
C12 C13 C14 C15 3.4(8) . . . . ?
N2 C13 C14 C15 -179.0(5) . . . . ?
C13 C14 C15 C10 -0.1(8) . . . . ?
C11 C10 C15 C14 -3.8(9) . . . . ?
S2 C10 C15 C14 -177.9(5) . . . . ?
N3 C19 C20 C21 1.4(8) . . . . ?
N3 C19 C20 C24 179.8(5) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C24 C20 C21 C22 -179.2(5) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 N3 -0.2(8) . . . . ?
C19 C20 C24 O1 1.2(8) . . . . ?
C21 C20 C24 O1 179.7(5) . . . . ?
C19 C20 C24 O2 179.7(5) . . . . ?
C21 C20 C24 O2 -1.9(8) . . . . ?
C30 C29 C30 C29 0.000(2) 2_676 . . 2_676 ?
N6 C29 C30 C29 -2.0(14) 2_676 . . 2_676 ?
N6 C29 C30 C30 -2.0(14) 2_676 . . 2_676 ?
C29 C29 C30 C30 0.000(13) 2_676 . . 2_676 ?
C3 C4 N1 C7 -133.7(6) . . . . ?
C5 C4 N1 C7 44.2(6) . . . . ?
C3 C4 N1 C8 103.8(6) . . . . ?
C5 C4 N1 C8 -78.2(6) . . . . ?
C3 C4 N1 C9 -13.6(7) . . . . ?
C5 C4 N1 C9 164.3(5) . . . . ?
C12 C13 N2 C18 -121.5(5) . . . . ?
C14 C13 N2 C18 61.0(5) . . . . ?
C12 C13 N2 C17 -0.1(7) . . . . ?
C14 C13 N2 C17 -177.6(5) . . . . ?
C12 C13 N2 C16 117.7(5) . . . . ?
C14 C13 N2 C16 -59.8(6) . . . . ?
C22 C23 N3 C19 0.7(7) . . . . ?
C22 C23 N3 Hg1 177.5(3) . . . . ?
C20 C19 N3 C23 -1.3(8) . . . . ?
C20 C19 N3 Hg1 -178.2(4) . . . . ?
C30 C30 N6 C29 1.9(14) 2_676 . . 2_676 ?
C2 C1 S1 Hg1 -0.3(5) . . . . ?
C6 C1 S1 Hg1 177.8(4) . . . . ?
C11 C10 S2 Hg1 155.7(5) . . . . ?
C15 C10 S2 Hg1 -30.2(6) . . . . ?

_refine_diff_density_max         1.351
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1558991'
_audit_update_record             
;
2017-08-09 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Cd Cl4 Hg N2 S2, C H4 O'
_chemical_formula_sum            'C19 H30 Cd Cl4 Hg N2 O S2'
_chemical_formula_weight         821.37

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'
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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.542(3)
_cell_length_b                   8.8863(18)
_cell_length_c                   24.244(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.86(3)
_cell_angle_gamma                90
_cell_volume                     2695.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8830
_cell_measurement_theta_min      3.0957
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    7.043
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24838
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4743
_reflns_number_gt                4249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+8.4247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4743
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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 0.69477(2) 0.60607(3) 0.95868(2) 0.02752(10) Uani 1 1 d . . . . .
S1 S 0.56392(14) 0.5108(2) 0.89569(8) 0.0334(5) Uani 1 1 d . . . . .
S2 S 0.84270(14) 0.6770(2) 1.01583(8) 0.0297(4) Uani 1 1 d . . . . .
Cd1 Cd 0.79328(4) 0.17719(6) 0.83789(2) 0.02650(14) Uani 1 1 d . . . . .
Cl1 Cl 0.60987(14) 0.1797(2) 0.79703(8) 0.0327(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82521(15) -0.0449(2) 0.89832(8) 0.0392(5) Uani 1 1 d . . . . .
Cl3 Cl 0.84012(14) 0.3966(2) 0.89678(8) 0.0344(4) Uani 1 1 d . . . . .
Cl4 Cl 0.90639(17) 0.1431(3) 0.76016(9) 0.0576(7) Uani 1 1 d . . . . .
N1 N 0.1292(4) 0.7918(6) 0.9157(2) 0.0222(13) Uani 1 1 d . . . . .
N2 N 0.7182(4) 0.8156(6) 1.2469(2) 0.0252(13) Uani 1 1 d . . . . .
C1 C 0.4424(5) 0.6061(8) 0.9053(3) 0.0245(16) Uani 1 1 d . . . . .
C2 C 0.4121(6) 0.6617(8) 0.9554(3) 0.0301(17) Uani 1 1 d . . . . .
H2 H 0.4609 0.6585 0.9871 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3101(6) 0.7226(8) 0.9595(3) 0.0277(17) Uani 1 1 d . . . . .
H3 H 0.2894 0.7595 0.9940 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2400(5) 0.7288(7) 0.9137(3) 0.0198(15) Uani 1 1 d . . . . .
C5 C 0.2691(6) 0.6755(8) 0.8629(3) 0.0268(16) Uani 1 1 d . . . . .
H5 H 0.2205 0.6802 0.8312 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3701(6) 0.6157(8) 0.8594(3) 0.0314(18) Uani 1 1 d . . . . .
H6 H 0.3907 0.5802 0.8247 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0473(5) 0.6685(8) 0.9041(3) 0.0306(17) Uani 1 1 d . . . . .
H7A H 0.0532 0.6298 0.8666 0.046 Uiso 1 1 calc R U . . .
H7B H -0.0246 0.7092 0.9074 0.046 Uiso 1 1 calc R U . . .
H7C H 0.0604 0.5867 0.9308 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1119(6) 0.9128(8) 0.8732(3) 0.036(2) Uani 1 1 d . . . . .
H8A H 0.1682 0.9888 0.8786 0.054 Uiso 1 1 calc R U . . .
H8B H 0.0421 0.9599 0.8769 0.054 Uiso 1 1 calc R U . . .
H8C H 0.1140 0.8690 0.8362 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1104(6) 0.8583(9) 0.9711(3) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.1160 0.7791 0.9993 0.058 Uiso 1 1 calc R U . . .
H9B H 0.0388 0.9030 0.9700 0.058 Uiso 1 1 calc R U . . .
H9C H 0.1640 0.9361 0.9803 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7966(5) 0.7079(7) 1.0821(3) 0.0211(15) Uani 1 1 d . . . . .
C11 C 0.6937(5) 0.7492(7) 1.0931(3) 0.0236(15) Uani 1 1 d . . . . .
H11 H 0.6400 0.7555 1.0636 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6677(6) 0.7817(7) 1.1465(3) 0.0253(16) Uani 1 1 d . . . . .
H12 H 0.5966 0.8087 1.1536 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7459(5) 0.7747(7) 1.1896(3) 0.0206(15) Uani 1 1 d . . . . .
C14 C 0.8479(5) 0.7312(7) 1.1797(3) 0.0242(16) Uani 1 1 d . . . . .
H14 H 0.9009 0.7230 1.2094 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8733(5) 0.6992(7) 1.1262(3) 0.0227(15) Uani 1 1 d . . . . .
H15 H 0.9443 0.6709 1.1195 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8146(6) 0.8220(11) 1.2864(3) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.8477 0.7222 1.2893 0.066 Uiso 1 1 calc R U . . .
H16B H 0.7935 0.8536 1.3229 0.066 Uiso 1 1 calc R U . . .
H16C H 0.8659 0.8943 1.2730 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6653(7) 0.9691(8) 1.2460(3) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.6455 0.9947 1.2832 0.058 Uiso 1 1 calc R U . . .
H17B H 0.6011 0.9670 1.2206 0.058 Uiso 1 1 calc R U . . .
H17C H 0.7152 1.0446 1.2334 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6412(6) 0.7018(9) 1.2674(3) 0.0364(19) Uani 1 1 d . . . . .
H18A H 0.6754 0.6026 1.2696 0.055 Uiso 1 1 calc R U . . .
H18B H 0.5774 0.6973 1.2418 0.055 Uiso 1 1 calc R U . . .
H18C H 0.6207 0.7313 1.3042 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5430(7) 0.9972(10) 0.9296(4) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.4745 0.9984 0.9467 0.078 Uiso 1 1 calc R U . . .
H19B H 0.5346 0.9453 0.8939 0.078 Uiso 1 1 calc R U . . .
H19C H 0.5668 1.1008 0.9239 0.078 Uiso 1 1 calc R U . . .
O1 O 0.6202(5) 0.9207(7) 0.9647(3) 0.0566(17) Uani 1 1 d . . . . .
H1 H 0.6799 0.9262 0.9510 0.085 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S1 2.325(2) . ?
Hg1 S2 2.327(2) . ?
S1 C1 1.772(7) . ?
S2 C10 1.766(7) . ?
Cd1 Cl1 2.4426(19) . ?
Cd1 Cl4 2.452(2) . ?
Cd1 Cl3 2.4644(19) . ?
Cd1 Cl2 2.475(2) . ?
N1 C8 1.495(9) . ?
N1 C9 1.502(9) . ?
N1 C4 1.503(8) . ?
N1 C7 1.515(8) . ?
N2 C16 1.493(9) . ?
N2 C13 1.499(8) . ?
N2 C18 1.506(9) . ?
N2 C17 1.516(9) . ?
C1 C2 1.388(9) . ?
C1 C6 1.391(10) . ?
C2 C3 1.399(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(9) . ?
C5 C6 1.381(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.385(9) . ?
C10 C15 1.391(9) . ?
C11 C12 1.386(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(9) . ?
C14 C15 1.384(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O1 1.418(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 H1 0.8399 . ?

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
_geom_angle_publ_flag
S1 Hg1 S2 171.58(6) . . ?
C1 S1 Hg1 108.4(2) . . ?
C10 S2 Hg1 106.7(2) . . ?
Cl1 Cd1 Cl4 105.49(7) . . ?
Cl1 Cd1 Cl3 114.15(6) . . ?
Cl4 Cd1 Cl3 114.54(8) . . ?
Cl1 Cd1 Cl2 110.96(7) . . ?
Cl4 Cd1 Cl2 106.11(8) . . ?
Cl3 Cd1 Cl2 105.37(7) . . ?
C8 N1 C9 108.1(6) . . ?
C8 N1 C4 109.7(5) . . ?
C9 N1 C4 112.1(5) . . ?
C8 N1 C7 109.1(6) . . ?
C9 N1 C7 107.8(5) . . ?
C4 N1 C7 110.0(5) . . ?
C16 N2 C13 112.1(5) . . ?
C16 N2 C18 108.9(6) . . ?
C13 N2 C18 109.6(5) . . ?
C16 N2 C17 108.1(6) . . ?
C13 N2 C17 109.5(5) . . ?
C18 N2 C17 108.6(6) . . ?
C2 C1 C6 118.5(6) . . ?
C2 C1 S1 125.0(6) . . ?
C6 C1 S1 116.4(5) . . ?
C1 C2 C3 120.4(7) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 N1 122.2(6) . . ?
C5 C4 N1 117.0(6) . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.7(7) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.2(6) . . ?
C11 C10 S2 125.7(5) . . ?
C15 C10 S2 116.0(5) . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.1(6) . . ?
C14 C13 N2 120.5(6) . . ?
C12 C13 N2 119.4(6) . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 O1 H1 109.0 . . ?

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
O1 H1 Cl2 0.84 2.31 3.138(6) 169.1 1_565
C5 H5 Cl4 0.95 2.66 3.598(8) 169.9 2_656
C8 H8B Cl2 0.98 2.80 3.706(8) 153.4 1_465
C14 H14 Cl4 0.95 2.75 3.503(7) 136.7 3_767
C15 H15 Cl3 0.95 2.82 3.772(7) 176.4 3_767
C18 H18A Cl1 0.98 2.74 3.492(8) 134.4 4_566
C18 H18B Cl1 0.98 2.70 3.578(8) 149.1 3_667

_refine_diff_density_max         1.316
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.150

