# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 891880'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-06-15 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         'C34 H39 N4 O2, 0.5(Cl18 Hg6), 2(H2 O)'
_chemical_formula_sum            'C34 H43 Cl9 Hg3 N4 O4'
_chemical_formula_weight         1492.54

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'
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'

_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                   10.4157(7)
_cell_length_b                   11.8752(10)
_cell_length_c                   19.1618(12)
_cell_angle_alpha                102.897(6)
_cell_angle_beta                 96.838(5)
_cell_angle_gamma                97.923(6)
_cell_volume                     2260.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9233
_cell_measurement_theta_min      2.3118
_cell_measurement_theta_max      25.5608

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.734
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.413
_exptl_absorpt_correction_T_min  0.26874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Zr filter'

_diffrn_measurement_device_type  'MAR345 image plate'

_diffrn_measurement_method       
;

'120 images, ΔΦ 1.5°' 

' 60 images, ΔΦ 1.5°' 

;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22134
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8405
_reflns_number_gt                7408
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_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)+(0.0245P)²+20.7921P] 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         8405
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
O1 O 0.3688(5) 0.4908(5) 0.8050(3) 0.0234(11) Uani 1 1 d . . . . .
C2 C 0.3158(7) 0.5891(6) 0.8007(4) 0.0185(15) Uani 1 1 d . . . . .
C3 C 0.2484(7) 0.6292(7) 0.8578(4) 0.0221(16) Uani 1 1 d . . . . .
H3 H 0.2412 0.5892 0.8953 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1930(8) 0.7281(7) 0.8583(4) 0.0245(17) Uani 1 1 d . . . . .
C5 C 0.2011(8) 0.7869(7) 0.8035(4) 0.0256(17) Uani 1 1 d . . . . .
H5 H 0.1623 0.8550 0.8047 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2667(8) 0.7443(7) 0.7475(4) 0.0250(17) Uani 1 1 d . . . . .
H6 H 0.2724 0.7835 0.7095 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3252(7) 0.6443(7) 0.7453(4) 0.0199(15) Uani 1 1 d . . . . .
N8 N 0.1217(6) 0.7704(6) 0.9187(3) 0.0257(15) Uani 1 1 d . . . . .
H8 H 0.1296 0.7167 0.9519 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1839(10) 0.8917(8) 0.9626(5) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.1303 0.9182 1.0005 0.044 Uiso 1 1 calc R U . . .
H9B H 0.1851 0.9467 0.9306 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3226(10) 0.8952(9) 0.9982(6) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.3226 0.8372 1.0275 0.075 Uiso 1 1 calc R U . . .
H10B H 0.3568 0.9736 1.0294 0.075 Uiso 1 1 calc R U . . .
H10C H 0.3782 0.8770 0.9608 0.075 Uiso 1 1 calc R U . . .
C11 C -0.0239(9) 0.7619(9) 0.8936(5) 0.040(2) Uani 1 1 d . . . . .
H11A H -0.0676 0.7879 0.9361 0.048 Uiso 1 1 calc R U . . .
H11B H -0.0365 0.8148 0.8610 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0865(10) 0.6379(10) 0.8541(6) 0.051(3) Uani 1 1 d . . . . .
H12A H -0.0526 0.6162 0.8082 0.077 Uiso 1 1 calc R U . . .
H12B H -0.1819 0.6329 0.8442 0.077 Uiso 1 1 calc R U . . .
H12C H -0.0656 0.5842 0.8842 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4302(7) 0.4414(6) 0.7499(4) 0.0200(15) Uani 1 1 d . . . . .
C15 C 0.4724(7) 0.3367(7) 0.7548(4) 0.0211(15) Uani 1 1 d . . . . .
H15 H 0.4563 0.3030 0.7941 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5376(7) 0.2828(7) 0.7020(4) 0.0201(15) Uani 1 1 d . . . . .
C17 C 0.5579(7) 0.3260(7) 0.6429(4) 0.0238(16) Uani 1 1 d . . . . .
H17 H 0.6013 0.2864 0.6063 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5131(7) 0.4295(7) 0.6380(4) 0.0213(16) Uani 1 1 d . . . . .
H18 H 0.5263 0.4607 0.5973 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4492(7) 0.4887(6) 0.6912(4) 0.0207(15) Uani 1 1 d . . . . .
N20 N 0.5844(6) 0.1723(5) 0.7071(4) 0.0234(14) Uani 1 1 d . . . . .
H20 H 0.6449 0.1586 0.6705 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6667(9) 0.1827(8) 0.7806(5) 0.0320(19) Uani 1 1 d . . . . .
H21A H 0.6106 0.1952 0.8189 0.038 Uiso 1 1 calc R U . . .
H21B H 0.7000 0.1085 0.7803 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7815(9) 0.2828(9) 0.7980(5) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.8327 0.2747 0.7580 0.058 Uiso 1 1 calc R U . . .
H22B H 0.8372 0.2811 0.8426 0.058 Uiso 1 1 calc R U . . .
H22C H 0.7488 0.3574 0.8047 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4754(9) 0.0674(8) 0.6857(5) 0.034(2) Uani 1 1 d . . . . .
H23A H 0.5111 -0.0024 0.6940 0.041 Uiso 1 1 calc R U . . .
H23B H 0.4074 0.0810 0.7171 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4141(10) 0.0434(9) 0.6093(6) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.3735 0.1101 0.6014 0.066 Uiso 1 1 calc R U . . .
H24B H 0.3469 -0.0272 0.5977 0.066 Uiso 1 1 calc R U . . .
H24C H 0.4812 0.0312 0.5779 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4003(7) 0.6009(6) 0.6827(4) 0.0158(14) Uani 1 1 d . . . . .
C26 C 0.5111(7) 0.6938(6) 0.6756(4) 0.0175(14) Uani 1 1 d . . . . .
C27 C 0.6139(8) 0.7602(7) 0.7276(5) 0.0270(17) Uani 1 1 d . . . . .
H27 H 0.6210 0.7542 0.7765 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7073(8) 0.8368(7) 0.7055(5) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.7789 0.8831 0.7399 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6960(8) 0.8455(7) 0.6335(5) 0.0322(19) Uani 1 1 d . . . . .
H29 H 0.7606 0.8971 0.6196 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5933(8) 0.7809(8) 0.5830(5) 0.0322(19) Uani 1 1 d . . . . .
H30 H 0.5855 0.7873 0.5342 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4986(7) 0.7043(7) 0.6053(4) 0.0200(15) Uani 1 1 d . . . . .
C32 C 0.3796(8) 0.6265(7) 0.5629(4) 0.0225(16) Uani 1 1 d . . . . .
O33 O 0.3372(6) 0.6052(6) 0.4972(3) 0.0366(15) Uani 1 1 d . . . . .
N34 N 0.3170(6) 0.5761(5) 0.6101(3) 0.0189(13) Uani 1 1 d . . . . .
C35 C 0.2085(7) 0.4793(7) 0.5858(5) 0.0284(18) Uani 1 1 d . . . . .
H35A H 0.2290 0.4143 0.6074 0.034 Uiso 1 1 calc R U . . .
H35B H 0.1994 0.4510 0.5325 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0794(7) 0.5102(7) 0.6053(4) 0.0234(16) Uani 1 1 d . . . . .
N37 N 0.0460(7) 0.6122(6) 0.5946(4) 0.0270(15) Uani 1 1 d . . . . .
H37 H 0.1004 0.6570 0.5762 0.032 Uiso 1 1 calc R U . . .
C38 C -0.0659(8) 0.6482(7) 0.6106(5) 0.0281(18) Uani 1 1 d . . . . .
H38 H -0.0847 0.7208 0.6026 0.034 Uiso 1 1 calc R U . . .
C39 C -0.1525(8) 0.5801(8) 0.6383(5) 0.034(2) Uani 1 1 d . . . . .
H39 H -0.2316 0.6052 0.6505 0.041 Uiso 1 1 calc R U . . .
C40 C -0.1241(9) 0.4747(8) 0.6486(5) 0.038(2) Uani 1 1 d . . . . .
H40 H -0.1838 0.4261 0.6676 0.046 Uiso 1 1 calc R U . . .
C41 C -0.0072(8) 0.4394(8) 0.6310(5) 0.0332(19) Uani 1 1 d . . . . .
H41 H 0.0119 0.3659 0.6370 0.040 Uiso 1 1 calc R U . . .
Hg51 Hg 0.97837(3) 0.91509(3) 0.38842(2) 0.03002(10) Uani 1 1 d . . . . .
Cl52 Cl 0.8845(2) 0.84366(19) 0.48290(11) 0.0310(4) Uani 1 1 d . . . . .
Cl53 Cl 1.20716(19) 0.86220(18) 0.40247(11) 0.0284(4) Uani 1 1 d . . . . .
Cl54 Cl 0.9324(2) 1.05591(18) 0.32113(11) 0.0326(4) Uani 1 1 d . . . . .
Hg55 Hg 0.87046(3) 0.83759(3) 0.16906(2) 0.03428(10) Uani 1 1 d . . . . .
Cl56 Cl 0.8724(2) 0.73633(19) 0.26968(12) 0.0380(5) Uani 1 1 d . . . . .
Cl57 Cl 1.0609(2) 0.9455(2) 0.14073(12) 0.0364(5) Uani 1 1 d . . . . .
Cl58 Cl 0.6501(2) 0.88298(19) 0.13529(11) 0.0317(4) Uani 1 1 d . . . . .
Hg59 Hg 0.58810(4) 0.67105(4) 0.01023(2) 0.04033(11) Uani 1 1 d . . . . .
Cl60 Cl 0.4151(2) 0.5887(2) 0.06333(12) 0.0368(5) Uani 1 1 d . . . . .
Cl61 Cl 0.6315(3) 0.7650(2) -0.08131(13) 0.0474(6) Uani 1 1 d . . . . .
Cl62 Cl 0.8248(2) 0.63622(19) 0.06334(11) 0.0329(4) Uani 1 1 d . . . . .
O81 O 0.8926(7) 0.3699(6) -0.0134(4) 0.0441(16) Uani 1 1 d . . . . .
H81A H 0.9697 0.3786 -0.0192 0.066 Uiso 1 1 d R U . . .
H81B H 0.8774 0.4368 -0.0008 0.066 Uiso 1 1 d R U . . .
O82 O 0.1836(6) 0.7843(5) 0.5514(4) 0.0393(15) Uani 1 1 d . . . . .
H82A H 0.1617 0.7906 0.5101 0.059 Uiso 1 1 d R U . . .
H82B H 0.1421 0.8270 0.5764 0.059 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
O1 C14 1.362(8) . ?
O1 C2 1.372(9) . ?
C2 C7 1.373(10) . ?
C2 C3 1.399(10) . ?
C3 C4 1.378(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(11) . ?
C4 N8 1.481(9) . ?
C5 C6 1.381(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(10) . ?
C6 H6 0.9500 . ?
C7 C25 1.542(9) . ?
N8 C9 1.509(11) . ?
N8 C11 1.518(11) . ?
N8 H8 1.0000 . ?
C9 C10 1.513(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.513(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C19 1.387(10) . ?
C14 C15 1.393(10) . ?
C15 C16 1.373(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(11) . ?
C16 N20 1.480(9) . ?
C17 C18 1.393(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(10) . ?
C18 H18 0.9500 . ?
C19 C25 1.526(10) . ?
N20 C23 1.510(11) . ?
N20 C21 1.529(11) . ?
N20 H20 1.0000 . ?
C21 C22 1.513(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.475(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N34 1.494(9) . ?
C25 C26 1.523(10) . ?
C26 C31 1.374(10) . ?
C26 C27 1.387(11) . ?
C27 C28 1.407(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.417(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.469(11) . ?
C32 O33 1.240(9) . ?
C32 N34 1.369(10) . ?
N34 C35 1.447(10) . ?
C35 C36 1.509(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.357(12) . ?
C36 N37 1.358(10) . ?
N37 C38 1.341(10) . ?
N37 H37 0.8800 . ?
C38 C39 1.363(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(12) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
Hg51 Cl54 2.393(2) . ?
Hg51 Cl52 2.4149(19) . ?
Hg51 Cl53 2.5458(19) . ?
Hg51 Cl56 2.739(2) . ?
Hg55 Cl57 2.395(2) . ?
Hg55 Cl58 2.474(2) . ?
Hg55 Cl56 2.489(2) . ?
Hg55 Cl62 2.710(2) . ?
Hg59 Cl61 2.335(2) . ?
Hg59 Cl60 2.373(2) . ?
Hg59 Cl62 2.675(2) . ?
O81 H81A 0.8200 . ?
O81 H81B 0.8200 . ?
O82 H82A 0.8200 . ?
O82 H82B 0.8200 . ?

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
C14 O1 C2 118.7(6) . . ?
O1 C2 C7 123.9(6) . . ?
O1 C2 C3 114.4(6) . . ?
C7 C2 C3 121.7(7) . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.8(7) . . ?
C3 C4 N8 118.2(7) . . ?
C5 C4 N8 120.0(7) . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 118.3(6) . . ?
C2 C7 C25 121.8(6) . . ?
C6 C7 C25 119.9(7) . . ?
C4 N8 C9 112.0(6) . . ?
C4 N8 C11 112.5(6) . . ?
C9 N8 C11 112.1(7) . . ?
C4 N8 H8 106.6 . . ?
C9 N8 H8 106.6 . . ?
C11 N8 H8 106.6 . . ?
N8 C9 C10 112.0(7) . . ?
N8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N8 111.3(7) . . ?
C12 C11 H11A 109.4 . . ?
N8 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C14 C19 123.7(6) . . ?
O1 C14 C15 115.8(6) . . ?
C19 C14 C15 120.5(6) . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 122.2(7) . . ?
C17 C16 N20 118.1(6) . . ?
C15 C16 N20 119.7(6) . . ?
C16 C17 C18 118.0(6) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C17 C18 C19 121.7(7) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 118.3(7) . . ?
C14 C19 C25 122.1(6) . . ?
C18 C19 C25 119.6(7) . . ?
C16 N20 C23 112.7(6) . . ?
C16 N20 C21 112.3(6) . . ?
C23 N20 C21 113.1(6) . . ?
C16 N20 H20 106.0 . . ?
C23 N20 H20 106.0 . . ?
C21 N20 H20 106.0 . . ?
C22 C21 N20 112.0(7) . . ?
C22 C21 H21A 109.2 . . ?
N20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
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 . . ?
C24 C23 N20 112.8(8) . . ?
C24 C23 H23A 109.0 . . ?
N20 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
N20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
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 . . ?
N34 C25 C26 101.4(5) . . ?
N34 C25 C19 108.4(6) . . ?
C26 C25 C19 111.8(6) . . ?
N34 C25 C7 112.5(5) . . ?
C26 C25 C7 113.0(6) . . ?
C19 C25 C7 109.6(6) . . ?
C31 C26 C27 121.4(7) . . ?
C31 C26 C25 109.2(6) . . ?
C27 C26 C25 129.4(7) . . ?
C26 C27 C28 117.7(8) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C29 C28 C27 120.9(8) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.9(8) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 118.4(8) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 120.8(7) . . ?
C26 C31 C32 109.6(6) . . ?
C30 C31 C32 129.6(7) . . ?
O33 C32 N34 123.0(8) . . ?
O33 C32 C31 129.9(7) . . ?
N34 C32 C31 107.1(6) . . ?
C32 N34 C35 122.5(6) . . ?
C32 N34 C25 111.6(6) . . ?
C35 N34 C25 122.4(6) . . ?
N34 C35 C36 113.7(6) . . ?
N34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C41 C36 N37 118.2(7) . . ?
C41 C36 C35 123.4(7) . . ?
N37 C36 C35 118.4(7) . . ?
C38 N37 C36 123.2(7) . . ?
C38 N37 H37 118.4 . . ?
C36 N37 H37 118.4 . . ?
N37 C38 C39 119.6(8) . . ?
N37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 119.2(8) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 120.0(8) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
Cl54 Hg51 Cl52 134.95(7) . . ?
Cl54 Hg51 Cl53 119.82(7) . . ?
Cl52 Hg51 Cl53 102.15(7) . . ?
Cl54 Hg51 Cl56 90.30(7) . . ?
Cl52 Hg51 Cl56 100.93(7) . . ?
Cl53 Hg51 Cl56 96.73(7) . . ?
Cl57 Hg55 Cl58 120.40(8) . . ?
Cl57 Hg55 Cl56 124.45(8) . . ?
Cl58 Hg55 Cl56 110.94(8) . . ?
Cl57 Hg55 Cl62 102.76(7) . . ?
Cl58 Hg55 Cl62 92.56(7) . . ?
Cl56 Hg55 Cl62 94.36(7) . . ?
Hg55 Cl56 Hg51 102.47(8) . . ?
Cl61 Hg59 Cl60 142.91(9) . . ?
Cl61 Hg59 Cl62 103.34(8) . . ?
Cl60 Hg59 Cl62 113.55(8) . . ?
Hg59 Cl62 Hg55 93.57(6) . . ?
H81A O81 H81B 104.5 . . ?
H82A O82 H82B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 O1 C2 C7 -2.8(11) . . . . ?
C14 O1 C2 C3 176.5(7) . . . . ?
O1 C2 C3 C4 179.4(7) . . . . ?
C7 C2 C3 C4 -1.2(11) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C2 C3 C4 N8 179.9(7) . . . . ?
C3 C4 C5 C6 0.0(13) . . . . ?
N8 C4 C5 C6 -179.1(7) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
O1 C2 C7 C6 -179.9(7) . . . . ?
C3 C2 C7 C6 0.8(12) . . . . ?
O1 C2 C7 C25 -1.2(12) . . . . ?
C3 C2 C7 C25 179.5(7) . . . . ?
C5 C6 C7 C2 0.0(12) . . . . ?
C5 C6 C7 C25 -178.7(7) . . . . ?
C3 C4 N8 C9 118.1(8) . . . . ?
C5 C4 N8 C9 -62.7(10) . . . . ?
C3 C4 N8 C11 -114.6(8) . . . . ?
C5 C4 N8 C11 64.5(10) . . . . ?
C4 N8 C9 C10 -62.2(9) . . . . ?
C11 N8 C9 C10 170.3(8) . . . . ?
C4 N8 C11 C12 56.6(10) . . . . ?
C9 N8 C11 C12 -176.1(8) . . . . ?
C2 O1 C14 C19 3.9(11) . . . . ?
C2 O1 C14 C15 -175.0(7) . . . . ?
O1 C14 C15 C16 -178.7(7) . . . . ?
C19 C14 C15 C16 2.4(12) . . . . ?
C14 C15 C16 C17 -2.8(12) . . . . ?
C14 C15 C16 N20 179.2(7) . . . . ?
C15 C16 C17 C18 1.5(12) . . . . ?
N20 C16 C17 C18 179.6(7) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
O1 C14 C19 C18 -179.7(7) . . . . ?
C15 C14 C19 C18 -0.9(12) . . . . ?
O1 C14 C19 C25 -1.0(12) . . . . ?
C15 C14 C19 C25 177.9(7) . . . . ?
C17 C18 C19 C14 -0.4(12) . . . . ?
C17 C18 C19 C25 -179.1(7) . . . . ?
C17 C16 N20 C23 -101.4(8) . . . . ?
C15 C16 N20 C23 76.7(9) . . . . ?
C17 C16 N20 C21 129.5(8) . . . . ?
C15 C16 N20 C21 -52.4(9) . . . . ?
C16 N20 C21 C22 -55.6(8) . . . . ?
C23 N20 C21 C22 175.5(7) . . . . ?
C16 N20 C23 C24 63.3(9) . . . . ?
C21 N20 C23 C24 -168.0(7) . . . . ?
C14 C19 C25 N34 -125.7(7) . . . . ?
C18 C19 C25 N34 53.0(9) . . . . ?
C14 C19 C25 C26 123.4(7) . . . . ?
C18 C19 C25 C26 -57.9(9) . . . . ?
C14 C19 C25 C7 -2.7(10) . . . . ?
C18 C19 C25 C7 176.1(7) . . . . ?
C2 C7 C25 N34 124.3(7) . . . . ?
C6 C7 C25 N34 -57.0(9) . . . . ?
C2 C7 C25 C26 -121.7(8) . . . . ?
C6 C7 C25 C26 57.0(9) . . . . ?
C2 C7 C25 C19 3.7(10) . . . . ?
C6 C7 C25 C19 -177.6(7) . . . . ?
N34 C25 C26 C31 -7.8(7) . . . . ?
C19 C25 C26 C31 107.5(7) . . . . ?
C7 C25 C26 C31 -128.4(6) . . . . ?
N34 C25 C26 C27 173.4(7) . . . . ?
C19 C25 C26 C27 -71.4(9) . . . . ?
C7 C25 C26 C27 52.8(10) . . . . ?
C31 C26 C27 C28 -1.7(11) . . . . ?
C25 C26 C27 C28 177.1(7) . . . . ?
C26 C27 C28 C29 0.3(11) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C27 C26 C31 C30 2.1(11) . . . . ?
C25 C26 C31 C30 -176.8(6) . . . . ?
C27 C26 C31 C32 -178.4(6) . . . . ?
C25 C26 C31 C32 2.7(8) . . . . ?
C29 C30 C31 C26 -1.1(11) . . . . ?
C29 C30 C31 C32 179.5(7) . . . . ?
C26 C31 C32 O33 -175.6(8) . . . . ?
C30 C31 C32 O33 3.9(13) . . . . ?
C26 C31 C32 N34 4.2(8) . . . . ?
C30 C31 C32 N34 -176.3(7) . . . . ?
O33 C32 N34 C35 10.8(11) . . . . ?
C31 C32 N34 C35 -169.0(6) . . . . ?
O33 C32 N34 C25 170.2(7) . . . . ?
C31 C32 N34 C25 -9.6(8) . . . . ?
C26 C25 N34 C32 10.7(7) . . . . ?
C19 C25 N34 C32 -107.1(7) . . . . ?
C7 C25 N34 C32 131.7(6) . . . . ?
C26 C25 N34 C35 170.1(6) . . . . ?
C19 C25 N34 C35 52.3(8) . . . . ?
C7 C25 N34 C35 -69.0(8) . . . . ?
C32 N34 C35 C36 -112.9(8) . . . . ?
C25 N34 C35 C36 89.9(8) . . . . ?
N34 C35 C36 C41 -137.3(8) . . . . ?
N34 C35 C36 N37 44.8(10) . . . . ?
C41 C36 N37 C38 2.5(12) . . . . ?
C35 C36 N37 C38 -179.5(7) . . . . ?
C36 N37 C38 C39 -0.7(13) . . . . ?
N37 C38 C39 C40 -0.8(13) . . . . ?
C38 C39 C40 C41 0.4(14) . . . . ?
N37 C36 C41 C40 -2.8(13) . . . . ?
C35 C36 C41 C40 179.3(8) . . . . ?
C39 C40 C41 C36 1.4(14) . . . . ?

_refine_diff_density_max         2.071
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.201

