# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1992243'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2025-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76.65 H95.30 Cl7.30 Hg3 N8'
_chemical_formula_weight         1989.26

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'
Hg Hg -2.3894 9.2266 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.8194(13)
_cell_length_b                   20.027(2)
_cell_length_c                   14.9287(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.595(3)
_cell_angle_gamma                90
_cell_volume                     3828.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1951
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.302
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42009
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14226
_reflns_number_gt                12371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+38.0109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.148(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14226
_refine_ls_number_parameters     900
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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 0.43086(7) 0.41398(4) 0.18071(6) 0.0465(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4577(5) 0.2989(3) 0.1828(5) 0.0594(17) Uani 1 1 d . . . . .
Hg2 Hg 0.24580(5) 0.51491(4) 0.15657(4) 0.02666(16) Uani 1 1 d . . . . .
Hg3 Hg 0.05812(11) 0.61202(5) 0.11519(10) 0.0230(3) Uani 0.7 1 d . . P A 1
Cl2 Cl 0.0280(8) 0.7262(3) 0.1334(5) 0.046(2) Uani 0.7 1 d . . P A 1
Hg3A Hg 0.0811(3) 0.63333(17) 0.0967(3) 0.0287(8) Uani 0.3 1 d . . P A 2
Cl2A Cl -0.0342(14) 0.7059(10) 0.1615(18) 0.064(7) Uani 0.3 1 d . . P A 2
N1 N 0.3362(16) 0.4530(8) 0.0458(12) 0.046(5) Uani 1 1 d . . . . .
N2 N 0.2212(12) 0.4030(8) 0.1919(12) 0.039(4) Uani 1 1 d . . . . .
N3 N 0.3740(13) 0.4672(8) 0.3189(11) 0.035(4) Uani 1 1 d . . . . .
N4 N 0.4856(16) 0.5185(10) 0.1627(11) 0.050(5) Uani 1 1 d . . . . .
N5 N 0.1692(12) 0.5838(9) -0.0092(12) 0.044(5) Uani 1 1 d . . . . .
N6 N 0.0158(12) 0.5108(8) 0.0919(10) 0.033(3) Uani 1 1 d . . . . .
N7 N 0.1106(17) 0.5598(8) 0.2565(11) 0.045(5) Uani 1 1 d . U . . .
N8 N 0.2722(13) 0.6261(12) 0.1542(11) 0.050(6) Uani 1 1 d . . . . .
C1 C 0.3949(18) 0.4853(9) -0.0230(13) 0.038(5) Uani 1 1 d . . . . .
C2 C 0.360(2) 0.4607(10) -0.1114(16) 0.052(7) Uani 1 1 d D . . . .
C3 C 0.2770(19) 0.4168(10) -0.0970(15) 0.047(5) Uani 1 1 d . . . . .
C4 C 0.2649(17) 0.4140(10) -0.0026(13) 0.040(5) Uani 1 1 d . U . . .
C5 C 0.1893(18) 0.3739(9) 0.0368(16) 0.046(6) Uani 1 1 d . . . . .
H5 H 0.145794 0.348576 -0.003683 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1694(15) 0.3663(9) 0.1293(14) 0.036(4) Uani 1 1 d . U . . .
C7 C 0.0987(15) 0.3200(10) 0.1656(15) 0.039(5) Uani 1 1 d . . . . .
C8 C 0.1105(14) 0.3279(10) 0.2563(14) 0.040(5) Uani 1 1 d . . . . .
C9 C 0.1859(16) 0.3804(10) 0.2717(13) 0.037(5) Uani 1 1 d . . . . .
C10 C 0.2238(16) 0.3986(12) 0.3592(17) 0.050(7) Uani 1 1 d . . . . .
H10 H 0.186947 0.382224 0.408459 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3128(15) 0.4397(10) 0.3789(13) 0.031(4) Uani 1 1 d . U . . .
C12 C 0.3473(16) 0.4572(10) 0.4686(15) 0.038(5) Uani 1 1 d . . . . .
C13 C 0.4333(18) 0.4973(10) 0.4596(14) 0.046(5) Uani 1 1 d . . . . .
C14 C 0.4494(17) 0.5032(10) 0.3651(14) 0.041(5) Uani 1 1 d . . . . .
C15 C 0.528(2) 0.5366(13) 0.3247(16) 0.068(8) Uani 1 1 d . . . . .
H15 H 0.578632 0.555463 0.365459 0.082 Uiso 1 1 calc R U . . .
C16 C 0.547(2) 0.5482(12) 0.2324(16) 0.063(8) Uani 1 1 d . . . . .
C17 C 0.622(3) 0.5913(13) 0.1953(17) 0.084(8) Uani 1 1 d D U . . .
C18 C 0.608(2) 0.5923(10) 0.1062(16) 0.055(6) Uani 1 1 d D . . . .
C19 C 0.5178(19) 0.5468(9) 0.0857(14) 0.041(5) Uani 1 1 d . . . . .
C20 C 0.4723(18) 0.5343(9) -0.0020(13) 0.040(5) Uani 1 1 d . . . . .
C21 C 0.408(2) 0.4722(9) -0.2009(14) 0.046(6) Uani 1 1 d . . . . .
H21A H 0.371434 0.443750 -0.246718 0.055 Uiso 1 1 calc R U . . .
H21B H 0.396747 0.519351 -0.218857 0.055 Uiso 1 1 calc R U . . .
C22 C 0.519(2) 0.4575(11) -0.1993(17) 0.074(9) Uani 1 1 d D . . . .
H22A H 0.543779 0.460684 -0.260267 0.111 Uiso 1 1 calc R U . . .
H22B H 0.530981 0.412287 -0.176171 0.111 Uiso 1 1 calc R U . . .
H22C H 0.556487 0.489748 -0.160513 0.111 Uiso 1 1 calc R U . . .
C23 C 0.2093(19) 0.3790(10) -0.1659(15) 0.048(6) Uani 1 1 d . . . . .
H23A H 0.209906 0.402320 -0.224377 0.058 Uiso 1 1 calc R U . . .
H23B H 0.136371 0.377740 -0.146823 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2500(19) 0.3076(11) -0.1762(18) 0.058(7) Uani 1 1 d . . . . .
H24A H 0.218513 0.287685 -0.230961 0.086 Uiso 1 1 calc R U . . .
H24B H 0.231533 0.280916 -0.124227 0.086 Uiso 1 1 calc R U . . .
H24C H 0.326154 0.308481 -0.180011 0.086 Uiso 1 1 calc R U . . .
C25 C 0.035(2) 0.2689(12) 0.1141(16) 0.053(6) Uani 1 1 d . U . . .
H25A H 0.007788 0.289206 0.057435 0.063 Uiso 1 1 calc R U . . .
H25B H -0.024862 0.256005 0.149449 0.063 Uiso 1 1 calc R U . . .
C26 C 0.098(2) 0.2053(11) 0.0919(16) 0.055(6) Uani 1 1 d . . . . .
H26A H 0.049194 0.169128 0.075541 0.082 Uiso 1 1 calc R U . . .
H26B H 0.141546 0.192091 0.144450 0.082 Uiso 1 1 calc R U . . .
H26C H 0.142231 0.214539 0.041596 0.082 Uiso 1 1 calc R U . . .
C27 C 0.061(2) 0.2859(12) 0.3279(17) 0.055(6) Uani 1 1 d . U . . .
H27A H 0.114576 0.274782 0.375071 0.066 Uiso 1 1 calc R U . . .
H27B H 0.035660 0.243506 0.300481 0.066 Uiso 1 1 calc R U . . .
C28 C -0.031(3) 0.3199(17) 0.372(2) 0.092(9) Uani 1 1 d . U . . .
H28A H -0.096178 0.299026 0.350193 0.138 Uiso 1 1 calc R U . . .
H28B H -0.031585 0.367388 0.356043 0.138 Uiso 1 1 calc R U . . .
H28C H -0.022488 0.314983 0.436947 0.138 Uiso 1 1 calc R U . . .
C29 C 0.3024(16) 0.4339(9) 0.5544(12) 0.034(4) Uani 1 1 d . U . . .
H29A H 0.225414 0.431291 0.546695 0.041 Uiso 1 1 calc R U . . .
H29B H 0.319911 0.466299 0.602862 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3458(18) 0.3659(11) 0.5803(15) 0.047(5) Uani 1 1 d . U . . .
H30A H 0.320417 0.352842 0.638696 0.071 Uiso 1 1 calc R U . . .
H30B H 0.422254 0.367799 0.583856 0.071 Uiso 1 1 calc R U . . .
H30C H 0.322774 0.332968 0.534977 0.071 Uiso 1 1 calc R U . . .
C31 C 0.494(2) 0.5350(16) 0.5353(17) 0.074(8) Uani 1 1 d D U . . .
H31A H 0.506368 0.581664 0.516598 0.089 Uiso 1 1 calc R U . . .
H31B H 0.452944 0.535779 0.589697 0.089 Uiso 1 1 calc R U . . .
C32 C 0.596(3) 0.501(2) 0.556(3) 0.146(17) Uani 1 1 d D U . . .
H32A H 0.584967 0.461910 0.592671 0.219 Uiso 1 1 calc R U . . .
H32B H 0.643323 0.532380 0.587966 0.219 Uiso 1 1 calc R U . . .
H32C H 0.626639 0.487890 0.499428 0.219 Uiso 1 1 calc R U . . .
C33 C 0.724(3) 0.6201(15) 0.255(2) 0.103(9) Uani 1 1 d D U . . .
H33A H 0.752241 0.586048 0.297661 0.123 Uiso 1 1 calc R U . . .
H33B H 0.779709 0.635295 0.216408 0.123 Uiso 1 1 calc R U . . .
C34 C 0.677(3) 0.6777(18) 0.304(3) 0.133(12) Uani 1 1 d D U . . .
H34A H 0.728984 0.712850 0.313303 0.200 Uiso 1 1 calc R U . . .
H34B H 0.652930 0.662338 0.361760 0.200 Uiso 1 1 calc R U . . .
H34C H 0.616934 0.695314 0.267727 0.200 Uiso 1 1 calc R U . . .
C35 C 0.6806(18) 0.6251(9) 0.0438(14) 0.044(5) Uani 1 1 d . U . . .
H35A H 0.638926 0.650233 -0.002302 0.053 Uiso 1 1 calc R U . . .
H35B H 0.725250 0.657418 0.077934 0.053 Uiso 1 1 calc R U . . .
C36 C 0.748(2) 0.5767(10) -0.0010(18) 0.058(6) Uani 1 1 d D U . . .
H36A H 0.789941 0.600202 -0.044261 0.087 Uiso 1 1 calc R U . . .
H36B H 0.704200 0.543179 -0.032427 0.087 Uiso 1 1 calc R U . . .
H36C H 0.794140 0.554633 0.043889 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4852(17) 0.5887(9) -0.0723(13) 0.035(4) Uani 1 1 d . . . . .
H37A H 0.452558 0.573728 -0.130217 0.043 Uiso 1 1 calc R U . . .
H37B H 0.560501 0.595965 -0.080835 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4336(15) 0.6567(9) -0.0438(14) 0.034(4) Uani 1 1 d . . . . .
H38A H 0.482779 0.681149 -0.002587 0.041 Uiso 1 1 calc R U . . .
H38B H 0.420024 0.684764 -0.097674 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2476(14) 0.6176(10) -0.0492(12) 0.030(4) Uani 1 1 d . U . . .
C42 C 0.2378(15) 0.6121(10) -0.1486(12) 0.034(4) Uani 1 1 d . . . . .
C43 C 0.1535(14) 0.5719(9) -0.1647(13) 0.030(4) Uani 1 1 d . . . . .
C44 C 0.1112(14) 0.5525(9) -0.0800(12) 0.028(4) Uani 1 1 d . U . . .
C45 C 0.0298(14) 0.5072(10) -0.0680(12) 0.033(4) Uani 1 1 d . U . . .
H45 H -0.001074 0.488858 -0.121516 0.040 Uiso 1 1 calc R U . . .
C46 C -0.0119(14) 0.4855(9) 0.0103(12) 0.027(4) Uani 1 1 d . U . . .
C47 C -0.0869(15) 0.4325(9) 0.0153(13) 0.035(4) Uani 1 1 d . . . . .
C48 C -0.1060(16) 0.4260(9) 0.1038(13) 0.035(5) Uani 1 1 d . . . . .
C49 C -0.0404(17) 0.4752(10) 0.1533(14) 0.040(5) Uani 1 1 d . . . . .
C50 C -0.038(2) 0.4833(10) 0.2434(15) 0.051(6) Uani 1 1 d . . . . .
H50 H -0.089187 0.460017 0.274869 0.062 Uiso 1 1 calc R U . . .
C51 C 0.0307(17) 0.5213(11) 0.2937(14) 0.043(5) Uani 1 1 d . U . . .
C52 C 0.042(3) 0.5286(10) 0.3917(18) 0.072(9) Uani 1 1 d . . . . .
C53 C 0.124(2) 0.5712(11) 0.4103(14) 0.051(6) Uani 1 1 d . U . . .
C54 C 0.165(2) 0.5881(10) 0.3322(13) 0.047(6) Uani 1 1 d . . . . .
C55 C 0.2491(17) 0.6309(12) 0.3201(16) 0.044(6) Uani 1 1 d . U . . .
H55 H 0.278539 0.650173 0.373669 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2971(17) 0.6498(12) 0.2418(14) 0.044(5) Uani 1 1 d . . . . .
C57 C 0.3749(17) 0.7016(14) 0.2314(17) 0.061(8) Uani 1 1 d . . . . .
C58 C 0.3976(17) 0.7057(14) 0.1470(17) 0.055(7) Uani 1 1 d . . . . .
C59 C 0.3336(16) 0.6601(14) 0.0939(16) 0.056(7) Uani 1 1 d . . . . .
C60 C 0.3320(17) 0.6453(14) 0.0021(18) 0.060(7) Uani 1 1 d . . . . .
C61 C 0.2939(15) 0.6482(9) -0.2197(14) 0.035(4) Uani 1 1 d . . . . .
H61A H 0.278184 0.626720 -0.278462 0.042 Uiso 1 1 calc R U . . .
H61B H 0.370189 0.645249 -0.206520 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2613(19) 0.7212(10) -0.2242(16) 0.050(6) Uani 1 1 d . . . . .
H62A H 0.297029 0.743401 -0.272657 0.075 Uiso 1 1 calc R U . . .
H62B H 0.280332 0.743015 -0.167070 0.075 Uiso 1 1 calc R U . . .
H62C H 0.185629 0.724074 -0.235914 0.075 Uiso 1 1 calc R U . . .
C63 C 0.1078(15) 0.5490(9) -0.2517(13) 0.035(4) Uani 1 1 d . . . . .
H63A H 0.091515 0.500866 -0.247308 0.042 Uiso 1 1 calc R U . . .
H63B H 0.160502 0.554342 -0.297649 0.042 Uiso 1 1 calc R U . . .
C64 C 0.0087(17) 0.5863(11) -0.2829(15) 0.049(5) Uani 1 1 d . . . . .
H64A H -0.019302 0.566680 -0.339133 0.073 Uiso 1 1 calc R U . . .
H64B H 0.025178 0.633432 -0.292493 0.073 Uiso 1 1 calc R U . . .
H64C H -0.043338 0.582545 -0.237046 0.073 Uiso 1 1 calc R U . . .
C65 C -0.1261(18) 0.3918(13) -0.0633(15) 0.061(7) Uani 1 1 d D . . . .
H65A H -0.156716 0.350182 -0.040049 0.073 Uiso 1 1 calc R U . . .
H65B H -0.065280 0.378774 -0.097974 0.073 Uiso 1 1 calc R U . . .
C66 C -0.206(2) 0.4239(12) -0.1274(18) 0.067(7) Uani 1 1 d D . . . .
H66A H -0.230212 0.391231 -0.172707 0.100 Uiso 1 1 calc R U . . .
H66B H -0.174863 0.462152 -0.156925 0.100 Uiso 1 1 calc R U . . .
H66C H -0.266028 0.439123 -0.093975 0.100 Uiso 1 1 calc R U . . .
C67 C -0.179(2) 0.3808(12) 0.1450(18) 0.056(6) Uani 1 1 d . . . . .
H67A H -0.147439 0.365173 0.202804 0.067 Uiso 1 1 calc R U . . .
H67B H -0.189082 0.341220 0.105724 0.067 Uiso 1 1 calc R U . . .
C68 C -0.287(2) 0.4095(15) 0.162(2) 0.078(9) Uani 1 1 d . . . . .
H68A H -0.280975 0.440817 0.212732 0.117 Uiso 1 1 calc R U . . .
H68B H -0.334474 0.373201 0.176628 0.117 Uiso 1 1 calc R U . . .
H68C H -0.314035 0.433053 0.108594 0.117 Uiso 1 1 calc R U . . .
C69 C -0.034(3) 0.4983(15) 0.4574(19) 0.090(9) Uani 1 1 d . U . . .
H69A H -0.063127 0.456499 0.431279 0.108 Uiso 1 1 calc R U . . .
H69B H 0.005243 0.486662 0.513880 0.108 Uiso 1 1 calc R U . . .
C70 C -0.124(3) 0.5450(16) 0.479(2) 0.096(9) Uani 1 1 d . U . . .
H70A H -0.167206 0.523918 0.523786 0.143 Uiso 1 1 calc R U . . .
H70B H -0.167274 0.553680 0.424297 0.143 Uiso 1 1 calc R U . . .
H70C H -0.096177 0.587247 0.502851 0.143 Uiso 1 1 calc R U . . .
C71 C 0.160(2) 0.5974(13) 0.5050(15) 0.062(7) Uani 1 1 d . . . . .
H71A H 0.131726 0.567389 0.550693 0.074 Uiso 1 1 calc R U . . .
H71B H 0.237085 0.594822 0.510911 0.074 Uiso 1 1 calc R U . . .
C72 C 0.129(2) 0.6629(13) 0.5234(15) 0.060(7) Uani 1 1 d . . . . .
H72A H 0.152741 0.674730 0.584750 0.091 Uiso 1 1 calc R U . . .
H72B H 0.053086 0.666277 0.517197 0.091 Uiso 1 1 calc R U . . .
H72C H 0.160755 0.693551 0.481106 0.091 Uiso 1 1 calc R U . . .
C73 C 0.415(2) 0.7467(16) 0.307(2) 0.085(11) Uani 1 1 d . . . . .
H73A H 0.483101 0.765891 0.290566 0.102 Uiso 1 1 calc R U . . .
H73B H 0.428047 0.719445 0.361607 0.102 Uiso 1 1 calc R U . . .
C74 C 0.3415(18) 0.8033(11) 0.3277(16) 0.050(6) Uani 1 1 d . . . . .
H74A H 0.365047 0.824799 0.384035 0.076 Uiso 1 1 calc R U . . .
H74B H 0.270930 0.785466 0.333588 0.076 Uiso 1 1 calc R U . . .
H74C H 0.340815 0.836119 0.279031 0.076 Uiso 1 1 calc R U . . .
C75 C 0.4655(17) 0.7610(11) 0.1103(17) 0.055(7) Uani 1 1 d . . . . .
H75A H 0.493580 0.788311 0.161159 0.066 Uiso 1 1 calc R U . . .
H75B H 0.525597 0.740317 0.081463 0.066 Uiso 1 1 calc R U . . .
C76 C 0.4100(19) 0.8063(13) 0.0436(18) 0.061(7) Uani 1 1 d . . . . .
H76A H 0.459645 0.838862 0.021175 0.091 Uiso 1 1 calc R U . . .
H76B H 0.353779 0.829906 0.072736 0.091 Uiso 1 1 calc R U . . .
H76C H 0.380524 0.779792 -0.006509 0.091 Uiso 1 1 calc R U . . .
C1S C 0.588(2) 0.3457(16) 0.397(2) 0.075(9) Uani 1 1 d . . . . .
H1SA H 0.575366 0.345738 0.331584 0.090 Uiso 1 1 calc R U . . .
H1SB H 0.538398 0.377174 0.423513 0.090 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7132(9) 0.3724(6) 0.4225(7) 0.119(4) Uani 1 1 d . . . . .
Cl2S Cl 0.5661(9) 0.2642(5) 0.4395(6) 0.105(3) Uani 1 1 d . . . . .
C2S C -0.031(2) 0.306(2) 0.645(2) 0.094(11) Uani 1 1 d . . . B 1
H2SA H -0.090557 0.291555 0.605235 0.113 Uiso 1 1 calc R U . B 1
H2SB H -0.032858 0.279761 0.700933 0.113 Uiso 1 1 calc R U . B 1
Cl3S Cl 0.0868(8) 0.2881(9) 0.5919(7) 0.155(6) Uani 1 1 d . . . B 1
Cl4S Cl -0.0501(13) 0.3902(6) 0.6720(7) 0.170(7) Uani 1 1 d . . . B 1
C3S C 0.678(4) 0.6988(16) 0.682(2) 0.066(12) Uani 0.65 1 d . . P C 2
H3SA H 0.728281 0.730792 0.710582 0.080 Uiso 0.65 1 calc R U P C 2
H3SB H 0.607762 0.718825 0.682342 0.080 Uiso 0.65 1 calc R U P C 2
Cl5S Cl 0.7123(10) 0.6849(6) 0.5679(8) 0.075(3) Uani 0.65 1 d . . P C 2
Cl6S Cl 0.6798(13) 0.6264(6) 0.7426(8) 0.096(4) Uani 0.65 1 d . . P C 2


_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 N4 2.228(18) . ?
Hg1 Cl1 2.331(5) . ?
Hg1 N1 2.432(17) . ?
Hg1 N3 2.461(15) . ?
Hg1 Hg2 3.1251(11) . ?
Hg2 N8 2.25(2) . ?
Hg2 N2 2.327(18) . ?
Hg2 N1 2.41(2) . ?
Hg2 N7 2.504(17) . ?
Hg2 Hg3 3.1333(16) . ?
Hg2 Hg3A 3.273(4) . ?
Hg3 N6 2.124(17) . ?
Hg3 Cl2 2.336(6) . ?
Hg3 N7 2.422(17) . ?
Hg3 N5 2.457(15) . ?
Hg3A N5 2.218(16) . ?
Hg3A Cl2A 2.315(16) . ?
Hg3A N8 2.563(18) . ?
Hg3A N6 2.594(17) . ?
N1 C4 1.38(3) . ?
N1 C1 1.45(3) . ?
N2 C6 1.34(3) . ?
N2 C9 1.37(3) . ?
N3 C11 1.34(3) . ?
N3 C14 1.37(3) . ?
N4 C19 1.36(3) . ?
N4 C16 1.41(3) . ?
N5 C41 1.37(2) . ?
N5 C44 1.41(2) . ?
N6 C46 1.35(2) . ?
N6 C49 1.39(2) . ?
N7 C51 1.41(3) . ?
N7 C54 1.42(3) . ?
N8 C59 1.40(3) . ?
N8 C56 1.41(2) . ?
C1 C20 1.42(3) . ?
C1 C2 1.46(3) . ?
C2 C3 1.40(3) . ?
C2 C21 1.51(3) . ?
C3 C4 1.42(3) . ?
C3 C23 1.52(3) . ?
C4 C5 1.41(3) . ?
C5 C6 1.42(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.42(3) . ?
C7 C8 1.36(3) . ?
C7 C25 1.50(3) . ?
C8 C9 1.44(3) . ?
C8 C27 1.52(3) . ?
C9 C10 1.42(3) . ?
C10 C11 1.43(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.44(3) . ?
C12 C13 1.37(3) . ?
C12 C29 1.50(3) . ?
C13 C14 1.44(3) . ?
C13 C31 1.54(3) . ?
C14 C15 1.37(3) . ?
C15 C16 1.43(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.42(3) . ?
C17 C18 1.33(3) . ?
C17 C33 1.65(4) . ?
C18 C35 1.49(3) . ?
C18 C19 1.50(3) . ?
C19 C20 1.43(3) . ?
C20 C37 1.53(3) . ?
C21 C22 1.45(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.53(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.55(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.52(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.51(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.49(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.50(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.48(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.58(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C60 1.52(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 C60 1.41(3) . ?
C41 C42 1.49(2) . ?
C42 C43 1.36(3) . ?
C42 C61 1.50(3) . ?
C43 C44 1.45(3) . ?
C43 C63 1.47(3) . ?
C44 C45 1.40(3) . ?
C45 C46 1.38(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.44(3) . ?
C47 C48 1.36(3) . ?
C47 C65 1.50(3) . ?
C48 C67 1.46(3) . ?
C48 C49 1.47(3) . ?
C49 C50 1.35(3) . ?
C50 C51 1.36(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.47(3) . ?
C52 C53 1.37(4) . ?
C52 C69 1.54(4) . ?
C53 C54 1.34(3) . ?
C53 C71 1.56(3) . ?
C54 C55 1.40(3) . ?
C55 C56 1.40(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.45(4) . ?
C57 C58 1.31(3) . ?
C57 C73 1.52(3) . ?
C58 C59 1.44(3) . ?
C58 C75 1.53(4) . ?
C59 C60 1.40(3) . ?
C61 C62 1.52(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.53(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.52(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.52(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.53(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.40(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.52(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.50(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C1S Cl1S 1.71(3) . ?
C1S Cl2S 1.78(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl4S 1.75(4) . ?
C2S Cl3S 1.78(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S Cl6S 1.71(4) . ?
C3S Cl5S 1.80(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?

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
N4 Hg1 Cl1 152.1(6) . . ?
N4 Hg1 N1 75.3(6) . . ?
Cl1 Hg1 N1 113.4(4) . . ?
N4 Hg1 N3 78.5(6) . . ?
Cl1 Hg1 N3 117.8(4) . . ?
N1 Hg1 N3 113.5(6) . . ?
N4 Hg1 Hg2 67.7(6) . . ?
Cl1 Hg1 Hg2 138.77(18) . . ?
N1 Hg1 Hg2 49.4(5) . . ?
N3 Hg1 Hg2 64.2(4) . . ?
N8 Hg2 N2 167.8(6) . . ?
N8 Hg2 N1 114.9(6) . . ?
N2 Hg2 N1 74.6(6) . . ?
N8 Hg2 N7 76.3(6) . . ?
N2 Hg2 N7 96.1(6) . . ?
N1 Hg2 N7 164.2(6) . . ?
N8 Hg2 Hg1 121.8(4) . . ?
N2 Hg2 Hg1 57.4(4) . . ?
N1 Hg2 Hg1 50.1(4) . . ?
N7 Hg2 Hg1 134.9(4) . . ?
N8 Hg2 Hg3 59.9(4) . . ?
N2 Hg2 Hg3 122.1(4) . . ?
N1 Hg2 Hg3 125.0(4) . . ?
N7 Hg2 Hg3 49.4(4) . . ?
Hg1 Hg2 Hg3 175.07(4) . . ?
N8 Hg2 Hg3A 51.3(4) . . ?
N2 Hg2 Hg3A 131.9(4) . . ?
N1 Hg2 Hg3A 120.7(4) . . ?
N7 Hg2 Hg3A 56.4(4) . . ?
Hg1 Hg2 Hg3A 167.74(6) . . ?
N6 Hg3 Cl2 155.6(5) . . ?
N6 Hg3 N7 77.8(6) . . ?
Cl2 Hg3 N7 111.2(4) . . ?
N6 Hg3 N5 79.0(6) . . ?
Cl2 Hg3 N5 114.7(5) . . ?
N7 Hg3 N5 114.3(6) . . ?
N6 Hg3 Hg2 68.2(4) . . ?
Cl2 Hg3 Hg2 135.5(2) . . ?
N7 Hg3 Hg2 51.7(4) . . ?
N5 Hg3 Hg2 62.6(5) . . ?
N5 Hg3A Cl2A 159.0(9) . . ?
N5 Hg3A N8 72.7(6) . . ?
Cl2A Hg3A N8 120.9(7) . . ?
N5 Hg3A N6 74.4(6) . . ?
Cl2A Hg3A N6 113.2(6) . . ?
N8 Hg3A N6 105.0(6) . . ?
N5 Hg3A Hg2 61.8(5) . . ?
Cl2A Hg3A Hg2 139.2(7) . . ?
N8 Hg3A Hg2 43.3(5) . . ?
N6 Hg3A Hg2 61.7(3) . . ?
C4 N1 C1 103.5(16) . . ?
C4 N1 Hg2 108.9(15) . . ?
C1 N1 Hg2 122.5(12) . . ?
C4 N1 Hg1 123.1(12) . . ?
C1 N1 Hg1 118.3(14) . . ?
Hg2 N1 Hg1 80.5(5) . . ?
C6 N2 C9 104.6(17) . . ?
C6 N2 Hg2 116.0(14) . . ?
C9 N2 Hg2 124.7(12) . . ?
C11 N3 C14 107.6(17) . . ?
C11 N3 Hg1 126.1(12) . . ?
C14 N3 Hg1 115.0(14) . . ?
C19 N4 C16 105.5(18) . . ?
C19 N4 Hg1 127.0(14) . . ?
C16 N4 Hg1 118.4(14) . . ?
C41 N5 C44 105.3(16) . . ?
C41 N5 Hg3A 119.7(13) . . ?
C44 N5 Hg3A 117.6(11) . . ?
C41 N5 Hg3 132.6(13) . . ?
C44 N5 Hg3 111.4(11) . . ?
C46 N6 C49 106.3(16) . . ?
C46 N6 Hg3 124.0(12) . . ?
C49 N6 Hg3 121.2(13) . . ?
C46 N6 Hg3A 116.7(11) . . ?
C49 N6 Hg3A 130.1(13) . . ?
C51 N7 C54 104.0(18) . . ?
C51 N7 Hg3 113.5(14) . . ?
C54 N7 Hg3 128.9(14) . . ?
C51 N7 Hg2 124.9(13) . . ?
C54 N7 Hg2 107.0(15) . . ?
Hg3 N7 Hg2 79.0(5) . . ?
C59 N8 C56 108.8(19) . . ?
C59 N8 Hg2 125.5(15) . . ?
C56 N8 Hg2 110.1(16) . . ?
C59 N8 Hg3A 108.3(14) . . ?
C56 N8 Hg3A 117.6(13) . . ?
Hg2 N8 Hg3A 85.3(6) . . ?
C20 C1 N1 122.0(17) . . ?
C20 C1 C2 128.0(19) . . ?
N1 C1 C2 109.9(17) . . ?
C3 C2 C1 106(2) . . ?
C3 C2 C21 125(2) . . ?
C1 C2 C21 129(2) . . ?
C2 C3 C4 107.0(19) . . ?
C2 C3 C23 128(2) . . ?
C4 C3 C23 125(2) . . ?
N1 C4 C5 123.7(19) . . ?
N1 C4 C3 113.4(19) . . ?
C5 C4 C3 122.9(19) . . ?
C4 C5 C6 128.6(19) . . ?
C4 C5 H5 115.7 . . ?
C6 C5 H5 115.7 . . ?
N2 C6 C7 113.3(19) . . ?
N2 C6 C5 120.8(18) . . ?
C7 C6 C5 125.8(18) . . ?
C8 C7 C6 105.1(18) . . ?
C8 C7 C25 128(2) . . ?
C6 C7 C25 126(2) . . ?
C7 C8 C9 106.6(19) . . ?
C7 C8 C27 127.0(19) . . ?
C9 C8 C27 126.2(19) . . ?
N2 C9 C10 127(2) . . ?
N2 C9 C8 110.4(17) . . ?
C10 C9 C8 122(2) . . ?
C9 C10 C11 125(2) . . ?
C9 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
N3 C11 C10 126.0(19) . . ?
N3 C11 C12 111.1(18) . . ?
C10 C11 C12 123(2) . . ?
C13 C12 C11 105.4(19) . . ?
C13 C12 C29 127(2) . . ?
C11 C12 C29 127(2) . . ?
C12 C13 C14 107.2(18) . . ?
C12 C13 C31 127(2) . . ?
C14 C13 C31 126(2) . . ?
N3 C14 C15 123(2) . . ?
N3 C14 C13 108.7(18) . . ?
C15 C14 C13 127.8(19) . . ?
C14 C15 C16 132(2) . . ?
C14 C15 H15 114.1 . . ?
C16 C15 H15 114.1 . . ?
N4 C16 C17 110(2) . . ?
N4 C16 C15 122(2) . . ?
C17 C16 C15 129(2) . . ?
C18 C17 C16 110(2) . . ?
C18 C17 C33 127(3) . . ?
C16 C17 C33 122(2) . . ?
C17 C18 C35 125(2) . . ?
C17 C18 C19 105(2) . . ?
C35 C18 C19 130(2) . . ?
N4 C19 C20 125(2) . . ?
N4 C19 C18 110.1(18) . . ?
C20 C19 C18 125.0(19) . . ?
C1 C20 C19 125.0(19) . . ?
C1 C20 C37 115.9(17) . . ?
C19 C20 C37 116.9(16) . . ?
C22 C21 C2 113.1(18) . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 110.3(19) . . ?
C3 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C3 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.6(19) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 114(2) . . ?
C8 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C8 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
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 . . ?
C12 C29 C30 110.3(15) . . ?
C12 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C12 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C13 110(3) . . ?
C32 C31 H31A 109.7 . . ?
C13 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C13 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C17 102(3) . . ?
C34 C33 H33A 111.4 . . ?
C17 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C17 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C18 112.7(16) . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C18 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C38 111.7(16) . . ?
C20 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C20 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C60 C38 C37 111.7(17) . . ?
C60 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C60 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
N5 C41 C60 121.1(19) . . ?
N5 C41 C42 111.5(16) . . ?
C60 C41 C42 126.8(18) . . ?
C43 C42 C41 104.6(16) . . ?
C43 C42 C61 124.4(17) . . ?
C41 C42 C61 130.5(18) . . ?
C42 C43 C44 109.2(16) . . ?
C42 C43 C63 128.4(18) . . ?
C44 C43 C63 122.4(16) . . ?
C45 C44 N5 124.2(17) . . ?
C45 C44 C43 126.5(17) . . ?
N5 C44 C43 109.2(15) . . ?
C46 C45 C44 129.3(18) . . ?
C46 C45 H45 115.4 . . ?
C44 C45 H45 115.4 . . ?
N6 C46 C45 123.5(17) . . ?
N6 C46 C47 112.2(16) . . ?
C45 C46 C47 124.3(17) . . ?
C48 C47 C46 105.8(17) . . ?
C48 C47 C65 129.7(18) . . ?
C46 C47 C65 124.4(17) . . ?
C47 C48 C67 128(2) . . ?
C47 C48 C49 107.4(17) . . ?
C67 C48 C49 125(2) . . ?
C50 C49 N6 127(2) . . ?
C50 C49 C48 125(2) . . ?
N6 C49 C48 108.3(17) . . ?
C49 C50 C51 127(2) . . ?
C49 C50 H50 116.5 . . ?
C51 C50 H50 116.5 . . ?
C50 C51 N7 123.2(19) . . ?
C50 C51 C52 130(2) . . ?
N7 C51 C52 107(2) . . ?
C53 C52 C51 108(3) . . ?
C53 C52 C69 128(2) . . ?
C51 C52 C69 124(3) . . ?
C54 C53 C52 108(2) . . ?
C54 C53 C71 126(3) . . ?
C52 C53 C71 126(2) . . ?
C53 C54 C55 127(2) . . ?
C53 C54 N7 113(2) . . ?
C55 C54 N7 120(2) . . ?
C56 C55 C54 130(2) . . ?
C56 C55 H55 114.9 . . ?
C54 C55 H55 114.9 . . ?
C55 C56 N8 126(2) . . ?
C55 C56 C57 128(2) . . ?
N8 C56 C57 106(2) . . ?
C58 C57 C56 109(2) . . ?
C58 C57 C73 126(3) . . ?
C56 C57 C73 124(3) . . ?
C57 C58 C59 110(2) . . ?
C57 C58 C75 123(2) . . ?
C59 C58 C75 126(2) . . ?
N8 C59 C60 123(2) . . ?
N8 C59 C58 106(2) . . ?
C60 C59 C58 131(2) . . ?
C59 C60 C41 126.2(19) . . ?
C59 C60 C38 115.8(19) . . ?
C41 C60 C38 118(2) . . ?
C42 C61 C62 110.9(17) . . ?
C42 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C42 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C63 C64 114.1(16) . . ?
C43 C63 H63A 108.7 . . ?
C64 C63 H63A 108.7 . . ?
C43 C63 H63B 108.7 . . ?
C64 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C47 C65 C66 117(2) . . ?
C47 C65 H65A 108.0 . . ?
C66 C65 H65A 108.0 . . ?
C47 C65 H65B 108.0 . . ?
C66 C65 H65B 108.0 . . ?
H65A C65 H65B 107.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C48 C67 C68 116(2) . . ?
C48 C67 H67A 108.2 . . ?
C68 C67 H67A 108.2 . . ?
C48 C67 H67B 108.2 . . ?
C68 C67 H67B 108.2 . . ?
H67A C67 H67B 107.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C52 114(2) . . ?
C70 C69 H69A 108.8 . . ?
C52 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
C52 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C53 115(2) . . ?
C72 C71 H71A 108.6 . . ?
C53 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
C53 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C57 C73 C74 114(2) . . ?
C57 C73 H73A 108.8 . . ?
C74 C73 H73A 108.8 . . ?
C57 C73 H73B 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C58 114.6(19) . . ?
C76 C75 H75A 108.6 . . ?
C58 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
C58 C75 H75B 108.6 . . ?
H75A C75 H75B 107.6 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl1S C1S Cl2S 111.9(18) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl4S C2S Cl3S 115.5(19) . . ?
Cl4S C2S H2SA 108.4 . . ?
Cl3S C2S H2SA 108.4 . . ?
Cl4S C2S H2SB 108.4 . . ?
Cl3S C2S H2SB 108.4 . . ?
H2SA C2S H2SB 107.5 . . ?
Cl6S C3S Cl5S 111.9(19) . . ?
Cl6S C3S H3SA 109.2 . . ?
Cl5S C3S H3SA 109.2 . . ?
Cl6S C3S H3SB 109.2 . . ?
Cl5S C3S H3SB 109.2 . . ?
H3SA C3S H3SB 107.9 . . ?

_refine_diff_density_max         3.020
_refine_diff_density_min         -3.837
_refine_diff_density_rms         0.188



# start Validation Reply Form
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H38A     ..H75B     .       1.79 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of the 
data was poor. The hydrogen atoms were included in geometrically 
calculated positions and were refined according to the 'riding model'
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C27      --C28      .       0.26 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of
data is relatively poor. The methyl (C28) group of the ethyl substituent
has orientation disorder which could not be resolved.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03293 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of
data is relatively poor.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: The unit cell is reasonable large and these low angle
reflections are probably missing due to the beam stop.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Hg1             3.05 eA-3  
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak close to a heavy metal (Hg) centre.
;
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From Hg1            -3.35 eA-3  
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak close to a heavy metal (Hg) centre.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2418712'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2025-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H82 Cl2 Hg3 N8'
_chemical_formula_weight         1756.14

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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'

_cell_length_a                   26.298(3)
_cell_length_b                   15.2573(15)
_cell_length_c                   17.2427(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.470(3)
_cell_angle_gamma                90
_cell_volume                     6667.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.020
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49482
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5866
_reflns_number_gt                4998
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+196.2097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5866
_refine_ls_number_parameters     458
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.025
_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 0.75714(2) 0.39764(3) 0.37335(2) 0.03101(12) Uani 1 1 d . . . . .
Hg2 Hg 0.750000 0.250000 0.500000 0.02747(14) Uani 1 2 d S . P . .
Cl1 Cl 0.71284(18) 0.4054(3) 0.23848(17) 0.0481(15) Uani 0.877(14) 1 d . . P .
.
Cl1A Cl 0.6897(14) 0.365(3) 0.2442(18) 0.060(11) Uiso 0.123(14) 1 d . . P . .
N1 N 0.7060(3) 0.2345(5) 0.3787(4) 0.0282(18) Uani 1 1 d . . . . .
N2 N 0.8190(3) 0.2750(5) 0.4071(5) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.8067(3) 0.4371(6) 0.4883(5) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.6941(3) 0.4020(6) 0.4560(5) 0.0322(19) Uani 1 1 d . . . . .
C1 C 0.6511(4) 0.2427(7) 0.3558(6) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.6316(4) 0.1876(7) 0.2864(6) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.6740(5) 0.1463(7) 0.2697(6) 0.038(3) Uani 1 1 d . . . . .
C4 C 0.7200(4) 0.1745(7) 0.3292(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.7708(4) 0.1515(7) 0.3287(6) 0.036(2) Uani 1 1 d D . . . .
C6 C 0.8173(4) 0.1981(7) 0.3643(6) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.8697(4) 0.1726(7) 0.3617(7) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.9029(4) 0.2346(9) 0.4028(7) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.8716(4) 0.2989(10) 0.4329(8) 0.058(4) Uani 1 1 d . . . . .
C10 C 0.8899(5) 0.3688(14) 0.4823(12) 0.126(9) Uani 1 1 d D . . . .
C11 C 0.8611(5) 0.4355(10) 0.5062(9) 0.073(5) Uani 1 1 d . . . . .
C12 C 0.8816(5) 0.5043(13) 0.5623(12) 0.111(8) Uani 1 1 d . . . . .
C13 C 0.8408(5) 0.5490(10) 0.5763(8) 0.066(4) Uani 1 1 d . . . . .
C14 C 0.7932(4) 0.5057(8) 0.5296(6) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.7417(5) 0.5280(8) 0.5321(7) 0.051(3) Uani 1 1 d D . . . .
C16 C 0.6957(4) 0.4795(7) 0.4977(6) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.6428(4) 0.5051(8) 0.4998(6) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.6097(4) 0.4420(8) 0.4612(6) 0.037(3) Uani 1 1 d . . . . .
C19 C 0.6416(4) 0.3771(7) 0.4335(6) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.6231(4) 0.3017(8) 0.3889(6) 0.037(3) Uani 1 1 d D . . . .
C21 C 0.5754(5) 0.1874(9) 0.2354(8) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.551160 0.188647 0.270567 0.082 Uiso 1 1 calc R U . . .
H21B H 0.568533 0.132877 0.203116 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5649(7) 0.2666(11) 0.1794(9) 0.088(5) Uani 1 1 d . . . . .
H22A H 0.528301 0.265056 0.146267 0.132 Uiso 1 1 calc R U . . .
H22B H 0.588842 0.265196 0.144536 0.132 Uiso 1 1 calc R U . . .
H22C H 0.570836 0.320528 0.211483 0.132 Uiso 1 1 calc R U . . .
C23 C 0.6745(6) 0.0942(8) 0.1957(7) 0.061(4) Uani 1 1 d . . . . .
H23A H 0.638839 0.070265 0.171367 0.074 Uiso 1 1 calc R U . . .
H23B H 0.699181 0.044231 0.211190 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6913(8) 0.1505(10) 0.1343(8) 0.090(6) Uani 1 1 d . . . . .
H24A H 0.689643 0.115867 0.085868 0.134 Uiso 1 1 calc R U . . .
H24B H 0.727554 0.171078 0.157166 0.134 Uiso 1 1 calc R U . . .
H24C H 0.667650 0.201081 0.120321 0.134 Uiso 1 1 calc R U . . .
C25 C 0.8829(5) 0.0930(8) 0.3190(7) 0.052(3) Uani 1 1 d . . . . .
H25A H 0.863530 0.041864 0.331995 0.062 Uiso 1 1 calc R U . . .
H25B H 0.921142 0.080632 0.339457 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8694(6) 0.1038(9) 0.2283(8) 0.070(4) Uani 1 1 d . . . . .
H26A H 0.879080 0.050496 0.203995 0.105 Uiso 1 1 calc R U . . .
H26B H 0.888845 0.153827 0.214897 0.105 Uiso 1 1 calc R U . . .
H26C H 0.831381 0.114220 0.207361 0.105 Uiso 1 1 calc R U . . .
C27 C 0.9617(4) 0.2387(10) 0.4133(8) 0.064(4) Uani 1 1 d . . . . .
H27A H 0.976798 0.179209 0.425584 0.077 Uiso 1 1 calc R U . . .
H27B H 0.977906 0.276910 0.459744 0.077 Uiso 1 1 calc R U . . .
C28 C 0.9757(6) 0.2735(11) 0.3390(9) 0.082(5) Uani 1 1 d . . . . .
H28A H 1.014141 0.276400 0.349303 0.123 Uiso 1 1 calc R U . . .
H28B H 0.960689 0.332218 0.326418 0.123 Uiso 1 1 calc R U . . .
H28C H 0.961241 0.234260 0.293472 0.123 Uiso 1 1 calc R U . . .
C29 C 0.9372(11) 0.546(2) 0.5745(19) 0.065(11) Uani 0.58(5) 1 d . . P A 1
H29A H 0.949718 0.541343 0.525376 0.078 Uiso 0.58(5) 1 calc R U P A 1
H29B H 0.937514 0.608390 0.590709 0.078 Uiso 0.58(5) 1 calc R U P A 1
C30 C 0.9686(15) 0.491(3) 0.640(3) 0.102(16) Uani 0.58(5) 1 d . . P A 1
H30A H 1.004589 0.514787 0.657707 0.153 Uiso 0.58(5) 1 calc R U P A 1
H30B H 0.969732 0.431262 0.620582 0.153 Uiso 0.58(5) 1 calc R U P A 1
H30C H 0.952559 0.491833 0.685041 0.153 Uiso 0.58(5) 1 calc R U P A 1
C29A C 0.9412(16) 0.499(3) 0.621(3) 0.060(15) Uani 0.42(5) 1 d . . P A 2
H29C H 0.946867 0.540442 0.666283 0.072 Uiso 0.42(5) 1 calc R U P A 2
H29D H 0.950220 0.438577 0.641867 0.072 Uiso 0.42(5) 1 calc R U P A 2
C30A C 0.9720(19) 0.525(3) 0.559(3) 0.09(2) Uani 0.42(5) 1 d . . P A 2
H30D H 1.009658 0.530342 0.586775 0.142 Uiso 0.42(5) 1 calc R U P A 2
H30E H 0.958893 0.581934 0.535111 0.142 Uiso 0.42(5) 1 calc R U P A 2
H30F H 0.966937 0.480743 0.517007 0.142 Uiso 0.42(5) 1 calc R U P A 2
C31 C 0.8418(6) 0.6328(10) 0.6276(8) 0.068(4) Uani 1 1 d . . . . .
H31A H 0.871506 0.670911 0.623757 0.081 Uiso 1 1 calc R U . . .
H31B H 0.808573 0.665961 0.607104 0.081 Uiso 1 1 calc R U . . .
C32 C 0.8478(7) 0.6085(12) 0.7101(10) 0.088(5) Uani 1 1 d . . . . .
H32A H 0.852505 0.661404 0.743549 0.132 Uiso 1 1 calc R U . . .
H32B H 0.878695 0.570525 0.728406 0.132 Uiso 1 1 calc R U . . .
H32C H 0.816177 0.577122 0.714597 0.132 Uiso 1 1 calc R U . . .
C33 C 0.6287(5) 0.5891(8) 0.5344(6) 0.045(3) Uani 1 1 d . . . . .
H33A H 0.657373 0.604281 0.582734 0.054 Uiso 1 1 calc R U . . .
H33B H 0.596227 0.579577 0.551955 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6200(5) 0.6653(8) 0.4769(7) 0.055(3) Uani 1 1 d . . . . .
H34A H 0.612537 0.718180 0.504280 0.083 Uiso 1 1 calc R U . . .
H34B H 0.589984 0.652723 0.430604 0.083 Uiso 1 1 calc R U . . .
H34C H 0.651696 0.674701 0.458399 0.083 Uiso 1 1 calc R U . . .
C35 C 0.5505(4) 0.4400(8) 0.4450(7) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.539989 0.476469 0.485614 0.051 Uiso 1 1 calc R U . . .
H35B H 0.539040 0.379107 0.450665 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5230(4) 0.4736(8) 0.3613(7) 0.049(3) Uani 1 1 d . . . . .
H36A H 0.484661 0.468977 0.352493 0.073 Uiso 1 1 calc R U . . .
H36B H 0.533850 0.438456 0.320961 0.073 Uiso 1 1 calc R U . . .
H36C H 0.532563 0.535051 0.356561 0.073 Uiso 1 1 calc R U . . .
C37A C 0.5697(8) 0.2598(17) 0.3867(15) 0.028(6) Uani 0.351(3) 1 d D U P . .
H37A H 0.537978 0.281794 0.351932 0.034 Uiso 0.351(3) 1 calc R U P . .
C37B C 0.768(3) 0.0534(18) 0.309(4) 0.10(2) Uani 0.255(3) 1 d D U P . .
H37B H 0.769071 0.032454 0.257878 0.116 Uiso 0.255(3) 1 calc R U P . .
C37C C 0.9310(11) 0.320(2) 0.5565(16) 0.030(8) Uani 0.264(3) 1 d D U P . .
H37D H 0.964636 0.347769 0.569133 0.036 Uiso 0.264(3) 1 calc R U P . .
C37D C 0.738(3) 0.514(5) 0.620(2) 0.036(18) Uani 0.130(3) 1 d D U P . .
H37E H 0.738606 0.570814 0.642105 0.044 Uiso 0.130(3) 1 calc R U P . .


_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 N3 2.146(8) . ?
Hg1 Cl1 2.310(3) . ?
Hg1 N2 2.445(8) . ?
Hg1 N4 2.460(8) . ?
Hg1 Cl1A 2.50(3) . ?
Hg1 Hg2 3.1776(4) . ?
Hg2 N1 2.117(7) 7_656 ?
Hg2 N1 2.117(7) . ?
Cl1 Cl1A 0.89(4) . ?
N1 C4 1.368(13) . ?
N1 C1 1.397(12) . ?
N2 C6 1.381(13) . ?
N2 C9 1.384(14) . ?
N3 C14 1.365(13) . ?
N3 C11 1.382(14) . ?
N4 C16 1.379(13) . ?
N4 C19 1.383(12) . ?
C1 C20 1.379(14) . ?
C1 C2 1.439(14) . ?
C2 C3 1.378(15) . ?
C2 C21 1.504(15) . ?
C3 C4 1.430(15) . ?
C3 C23 1.505(15) . ?
C4 C5 1.382(15) . ?
C5 C6 1.407(15) . ?
C5 C37B 1.53(2) . ?
C6 C7 1.445(13) . ?
C7 C8 1.353(17) . ?
C7 C25 1.507(15) . ?
C8 C9 1.462(16) . ?
C8 C27 1.510(15) . ?
C9 C10 1.37(2) . ?
C10 C11 1.395(19) . ?
C10 C37C 1.616(19) . ?
C11 C12 1.431(18) . ?
C12 C13 1.346(19) . ?
C12 C29 1.56(3) . ?
C12 C29A 1.62(5) . ?
C13 C14 1.454(16) . ?
C13 C31 1.552(18) . ?
C14 C15 1.409(15) . ?
C15 C16 1.407(16) . ?
C15 C37D 1.56(2) . ?
C16 C17 1.455(13) . ?
C17 C18 1.349(16) . ?
C17 C33 1.500(15) . ?
C18 C19 1.458(14) . ?
C18 C35 1.506(13) . ?
C19 C20 1.397(15) . ?
C20 C37A 1.534(17) . ?
C21 C22 1.526(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.52(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.47(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29A C30A 1.55(7) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C32 1.437(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.506(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.521(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A C37C 1.57(4) 7_656 ?
C37A H37A 0.9500 . ?
C37B C37D 1.63(8) 7_656 ?
C37B H37B 0.9500 . ?
C37C H37D 0.9500 . ?
C37D H37E 0.9500 . ?

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
N3 Hg1 Cl1 159.0(3) . . ?
N3 Hg1 N2 78.1(3) . . ?
Cl1 Hg1 N2 113.8(2) . . ?
N3 Hg1 N4 78.1(3) . . ?
Cl1 Hg1 N4 110.2(2) . . ?
N2 Hg1 N4 113.0(3) . . ?
N3 Hg1 Cl1A 171.9(7) . . ?
Cl1 Hg1 Cl1A 20.9(9) . . ?
N2 Hg1 Cl1A 109.2(8) . . ?
N4 Hg1 Cl1A 95.4(8) . . ?
N3 Hg1 Hg2 72.4(2) . . ?
Cl1 Hg1 Hg2 128.48(11) . . ?
N2 Hg1 Hg2 56.7(2) . . ?
N4 Hg1 Hg2 56.5(2) . . ?
Cl1A Hg1 Hg2 108.2(10) . . ?
N1 Hg2 N1 180.0 7_656 . ?
N1 Hg2 Hg1 118.9(2) 7_656 . ?
N1 Hg2 Hg1 61.1(2) . . ?
N1 Hg2 Hg1 61.1(2) 7_656 7_656 ?
N1 Hg2 Hg1 118.9(2) . 7_656 ?
Hg1 Hg2 Hg1 180.0 . 7_656 ?
Cl1A Cl1 Hg1 91.6(19) . . ?
Cl1 Cl1A Hg1 67.5(19) . . ?
C4 N1 C1 108.3(8) . . ?
C4 N1 Hg2 121.5(6) . . ?
C1 N1 Hg2 121.4(6) . . ?
C6 N2 C9 106.4(9) . . ?
C6 N2 Hg1 126.7(6) . . ?
C9 N2 Hg1 114.8(8) . . ?
C14 N3 C11 107.0(9) . . ?
C14 N3 Hg1 121.3(7) . . ?
C11 N3 Hg1 122.6(8) . . ?
C16 N4 C19 105.8(8) . . ?
C16 N4 Hg1 113.1(7) . . ?
C19 N4 Hg1 127.3(6) . . ?
C20 C1 N1 124.4(9) . . ?
C20 C1 C2 127.9(9) . . ?
N1 C1 C2 107.2(9) . . ?
C3 C2 C1 108.2(9) . . ?
C3 C2 C21 126.9(11) . . ?
C1 C2 C21 124.4(11) . . ?
C2 C3 C4 106.8(9) . . ?
C2 C3 C23 127.6(11) . . ?
C4 C3 C23 124.7(11) . . ?
N1 C4 C5 126.6(10) . . ?
N1 C4 C3 109.4(9) . . ?
C5 C4 C3 123.6(10) . . ?
C4 C5 C6 126.7(10) . . ?
C4 C5 C37B 105(3) . . ?
C6 C5 C37B 125(3) . . ?
N2 C6 C5 124.3(9) . . ?
N2 C6 C7 110.5(10) . . ?
C5 C6 C7 125.2(10) . . ?
C8 C7 C6 106.4(10) . . ?
C8 C7 C25 128.2(10) . . ?
C6 C7 C25 125.4(11) . . ?
C7 C8 C9 108.1(10) . . ?
C7 C8 C27 126.1(11) . . ?
C9 C8 C27 125.8(13) . . ?
C10 C9 N2 124.0(11) . . ?
C10 C9 C8 127.3(12) . . ?
N2 C9 C8 108.6(11) . . ?
C9 C10 C11 128.6(13) . . ?
C9 C10 C37C 100.8(18) . . ?
C11 C10 C37C 113.6(17) . . ?
N3 C11 C10 123.9(12) . . ?
N3 C11 C12 108.7(11) . . ?
C10 C11 C12 126.7(13) . . ?
C13 C12 C11 108.5(12) . . ?
C13 C12 C29 122.2(18) . . ?
C11 C12 C29 124.3(17) . . ?
C13 C12 C29A 126.7(19) . . ?
C11 C12 C29A 121(2) . . ?
C12 C13 C14 106.3(11) . . ?
C12 C13 C31 128.8(12) . . ?
C14 C13 C31 124.8(12) . . ?
N3 C14 C15 125.8(10) . . ?
N3 C14 C13 109.5(10) . . ?
C15 C14 C13 124.5(10) . . ?
C16 C15 C14 125.9(10) . . ?
C16 C15 C37D 93(3) . . ?
C14 C15 C37D 108(3) . . ?
N4 C16 C15 125.1(9) . . ?
N4 C16 C17 110.3(10) . . ?
C15 C16 C17 124.7(10) . . ?
C18 C17 C16 106.9(9) . . ?
C18 C17 C33 127.6(10) . . ?
C16 C17 C33 125.4(11) . . ?
C17 C18 C19 107.2(9) . . ?
C17 C18 C35 127.2(10) . . ?
C19 C18 C35 125.6(10) . . ?
N4 C19 C20 123.7(9) . . ?
N4 C19 C18 109.8(9) . . ?
C20 C19 C18 126.5(9) . . ?
C1 C20 C19 128.4(9) . . ?
C1 C20 C37A 107.6(12) . . ?
C19 C20 C37A 122.5(12) . . ?
C2 C21 C22 110.6(12) . . ?
C2 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 111.2(11) . . ?
C3 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C3 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.2(10) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.5(11) . . ?
C8 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C8 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
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 C12 101(3) . . ?
C30 C29 H29A 111.6 . . ?
C12 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
C12 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30A C29A C12 99(4) . . ?
C30A C29A H29C 112.0 . . ?
C12 C29A H29C 112.0 . . ?
C30A C29A H29D 112.0 . . ?
C12 C29A H29D 112.0 . . ?
H29C C29A H29D 109.7 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32 C31 C13 109.4(14) . . ?
C32 C31 H31A 109.8 . . ?
C13 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C13 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 114.1(9) . . ?
C17 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C17 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.1(9) . . ?
C18 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C18 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37A C37C 118(2) . 7_656 ?
C20 C37A H37A 120.9 . . ?
C37C C37A H37A 120.9 7_656 . ?
C5 C37B C37D 117(5) . 7_656 ?
C5 C37B H37B 121.4 . . ?
C37D C37B H37B 121.4 7_656 . ?
C37A C37C C10 137(2) 7_656 . ?
C37A C37C H37D 111.4 7_656 . ?
C10 C37C H37D 111.4 . . ?
C15 C37D C37B 149(6) . 7_656 ?
C15 C37D H37E 105.5 . . ?
C37B C37D H37E 105.5 7_656 . ?

_refine_diff_density_max         2.063
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.169



# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C5       --C37B     .       0.26 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of
data is relatively poor. The ethene bridge has four positional 
disorder which could not be modeled successfully.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: The crystal was weakly diffracting and thus the quality of
data is relatively poor. The meso (C10) carbon of the porphyrin ring 
has orientation disorder which could not be modeled successfully.
;
# end Validation Reply Form
