# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_L-Cd
_database_code_depnum_ccdc_archive 'CCDC 1427882'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H29 Cd Cl2 N3 O5'
_chemical_formula_sum            'C25 H29 Cd Cl2 N3 O5'
_chemical_formula_weight         634.82

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   9.7380(3)
_cell_length_b                   18.6367(5)
_cell_length_c                   15.4077(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.382(3)
_cell_angle_gamma                90.00
_cell_volume                     2668.55(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      3.6490
_cell_measurement_theta_max      25.2610

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10888
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4695
_reflns_number_gt                3639
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4695
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.64711(3) 0.591368(14) 0.351454(17) 0.03726(10) Uani 1 1 d . . .
Cl1 Cl 0.85998(9) 0.57424(5) 0.48804(6) 0.0464(2) Uani 1 1 d . . .
Cl2 Cl 0.46698(11) 0.63793(6) 0.21386(7) 0.0589(3) Uani 1 1 d . . .
O1 O 0.4426(2) 0.57160(13) 0.41828(16) 0.0387(6) Uani 1 1 d . . .
O5 O 0.7368(3) 0.50047(15) 0.02197(18) 0.0597(8) Uani 1 1 d . . .
O4 O 0.8531(4) 0.42004(19) 0.1244(2) 0.0801(10) Uani 1 1 d . . .
N3 N 0.7800(3) 0.50628(16) 0.26386(19) 0.0401(7) Uani 1 1 d . . .
N2 N 0.5571(3) 0.46967(15) 0.33967(18) 0.0359(7) Uani 1 1 d . . .
N1 N 0.5810(3) 0.69817(15) 0.42847(18) 0.0368(7) Uani 1 1 d . . .
O3 O 1.0498(3) 0.6281(2) 0.2471(2) 0.0865(10) Uani 1 1 d . . .
O2 O 0.8403(3) 0.65243(16) 0.2730(2) 0.0710(9) Uani 1 1 d . . .
C14 C 0.4455(4) 0.3316(2) 0.3119(3) 0.0549(11) Uani 1 1 d . . .
H14 H 0.4085 0.2852 0.3027 0.066 Uiso 1 1 calc R . .
C9 C 0.3769(3) 0.63022(19) 0.4431(2) 0.0340(8) Uani 1 1 d . . .
C6 C 0.2612(4) 0.7526(2) 0.4974(3) 0.0556(11) Uani 1 1 d . . .
H6 H 0.2209 0.7931 0.5153 0.067 Uiso 1 1 calc R . .
C10 C 0.4534(3) 0.69606(19) 0.4495(2) 0.0362(8) Uani 1 1 d . . .
C17 C 0.7746(4) 0.4352(2) 0.3040(3) 0.0458(10) Uani 1 1 d . . .
H17A H 0.8435 0.4337 0.3643 0.055 Uiso 1 1 calc R . .
H17B H 0.8026 0.3991 0.2672 0.055 Uiso 1 1 calc R . .
C12 C 0.4321(4) 0.45345(19) 0.3550(2) 0.0354(8) Uani 1 1 d . . .
C8 C 0.2496(4) 0.6275(2) 0.4629(2) 0.0419(9) Uani 1 1 d . . .
H8 H 0.2006 0.5841 0.4586 0.050 Uiso 1 1 calc R . .
C23 C 0.7815(5) 0.5189(3) -0.1200(3) 0.0840(16) Uani 1 1 d . . .
H23A H 0.6839 0.5354 -0.1423 0.126 Uiso 1 1 calc R . .
H23B H 0.8083 0.4961 -0.1684 0.126 Uiso 1 1 calc R . .
H23C H 0.8440 0.5589 -0.0976 0.126 Uiso 1 1 calc R . .
C16 C 0.6277(4) 0.4171(2) 0.3109(2) 0.0399(9) Uani 1 1 d . . .
C5 C 0.3942(4) 0.7581(2) 0.4784(2) 0.0435(9) Uani 1 1 d . . .
C15 C 0.5726(4) 0.3485(2) 0.2946(3) 0.0509(10) Uani 1 1 d . . .
H15 H 0.6212 0.3137 0.2719 0.061 Uiso 1 1 calc R . .
C11 C 0.3520(4) 0.51205(19) 0.3854(3) 0.0438(9) Uani 1 1 d . . .
H11A H 0.2710 0.5270 0.3348 0.053 Uiso 1 1 calc R . .
H11B H 0.3148 0.4941 0.4331 0.053 Uiso 1 1 calc R . .
C20 C 0.9281(4) 0.5318(2) 0.2845(3) 0.0489(10) Uani 1 1 d . . .
H20A H 0.9766 0.5061 0.2474 0.059 Uiso 1 1 calc R . .
H20B H 0.9790 0.5223 0.3479 0.059 Uiso 1 1 calc R . .
C7 C 0.1925(4) 0.6892(2) 0.4897(3) 0.0512(10) Uani 1 1 d . . .
H7 H 0.1051 0.6865 0.5025 0.061 Uiso 1 1 calc R . .
C4 C 0.4748(4) 0.8213(2) 0.4889(3) 0.0539(11) Uani 1 1 d . . .
H4 H 0.4411 0.8628 0.5092 0.065 Uiso 1 1 calc R . .
C19 C 0.7742(4) 0.4710(2) 0.1039(3) 0.0501(10) Uani 1 1 d . . .
C3 C 0.6022(4) 0.8224(2) 0.4696(3) 0.0549(11) Uani 1 1 d . . .
H3 H 0.6559 0.8645 0.4767 0.066 Uiso 1 1 calc R . .
C13 C 0.3746(4) 0.3850(2) 0.3432(3) 0.0453(9) Uani 1 1 d . . .
H13 H 0.2892 0.3751 0.3563 0.054 Uiso 1 1 calc R . .
C2 C 0.6524(4) 0.7592(2) 0.4387(2) 0.0432(9) Uani 1 1 d . . .
C18 C 0.7027(4) 0.5093(2) 0.1662(2) 0.0457(10) Uani 1 1 d . . .
H18A H 0.6897 0.5593 0.1481 0.055 Uiso 1 1 calc R . .
H18B H 0.6078 0.4888 0.1567 0.055 Uiso 1 1 calc R . .
C21 C 0.9310(5) 0.6105(3) 0.2664(3) 0.0587(12) Uani 1 1 d . . .
C1 C 0.7918(4) 0.7615(2) 0.4149(3) 0.0593(12) Uani 1 1 d . . .
H1A H 0.8536 0.7235 0.4460 0.089 Uiso 1 1 calc R . .
H1B H 0.8381 0.8069 0.4331 0.089 Uiso 1 1 calc R . .
H1C H 0.7722 0.7557 0.3504 0.089 Uiso 1 1 calc R . .
C22 C 0.7940(5) 0.4676(3) -0.0467(3) 0.0659(13) Uani 1 1 d . . .
H22A H 0.8941 0.4546 -0.0194 0.079 Uiso 1 1 calc R . .
H22B H 0.7404 0.4244 -0.0705 0.079 Uiso 1 1 calc R . .
C24 C 1.0776(6) 0.7074(4) 0.2419(4) 0.114(2) Uani 1 1 d . . .
H24A H 1.0448 0.7332 0.2867 0.137 Uiso 1 1 calc R . .
H24B H 1.1797 0.7162 0.2539 0.137 Uiso 1 1 calc R . .
C25 C 1.0022(8) 0.7299(4) 0.1546(5) 0.170(3) Uani 1 1 d . . .
H25A H 1.0347 0.7035 0.1110 0.255 Uiso 1 1 calc R . .
H25B H 1.0188 0.7802 0.1486 0.255 Uiso 1 1 calc R . .
H25C H 0.9013 0.7216 0.1440 0.255 Uiso 1 1 calc R . .


_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
Cd1 N2 2.419(3) . ?
Cd1 Cl2 2.4703(10) . ?
Cd1 Cl1 2.4942(9) . ?
Cd1 N1 2.498(3) . ?
Cd1 O1 2.527(2) . ?
Cd1 N3 2.656(3) . ?
O1 C9 1.377(4) . ?
O1 C11 1.414(4) . ?
O5 C19 1.325(5) . ?
O5 C22 1.468(4) . ?
O4 C19 1.202(5) . ?
N3 C20 1.460(4) . ?
N3 C18 1.468(4) . ?
N3 C17 1.470(4) . ?
N2 C12 1.342(4) . ?
N2 C16 1.345(4) . ?
N1 C2 1.318(4) . ?
N1 C10 1.375(4) . ?
O3 C21 1.319(4) . ?
O3 C24 1.509(7) . ?
O2 C21 1.206(5) . ?
C14 C13 1.378(5) . ?
C14 C15 1.378(5) . ?
C9 C8 1.364(4) . ?
C9 C10 1.423(5) . ?
C6 C7 1.346(5) . ?
C6 C5 1.414(5) . ?
C10 C5 1.422(5) . ?
C17 C16 1.504(5) . ?
C12 C13 1.384(5) . ?
C12 C11 1.496(5) . ?
C8 C7 1.392(5) . ?
C23 C22 1.456(6) . ?
C16 C15 1.381(5) . ?
C5 C4 1.398(5) . ?
C20 C21 1.495(6) . ?
C4 C3 1.360(5) . ?
C19 C18 1.523(5) . ?
C3 C2 1.411(5) . ?
C2 C1 1.508(5) . ?
C24 C25 1.391(8) . ?

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
N2 Cd1 Cl2 96.69(7) . . ?
N2 Cd1 Cl1 97.73(7) . . ?
Cl2 Cd1 Cl1 165.26(4) . . ?
N2 Cd1 N1 130.07(9) . . ?
Cl2 Cd1 N1 84.84(7) . . ?
Cl1 Cd1 N1 88.19(7) . . ?
N2 Cd1 O1 65.29(8) . . ?
Cl2 Cd1 O1 87.53(6) . . ?
Cl1 Cd1 O1 101.25(6) . . ?
N1 Cd1 O1 64.93(8) . . ?
N2 Cd1 N3 67.83(9) . . ?
Cl2 Cd1 N3 95.88(7) . . ?
Cl1 Cd1 N3 86.79(7) . . ?
N1 Cd1 N3 161.98(9) . . ?
O1 Cd1 N3 133.07(8) . . ?
C9 O1 C11 115.5(2) . . ?
C9 O1 Cd1 119.1(2) . . ?
C11 O1 Cd1 116.85(19) . . ?
C19 O5 C22 117.3(3) . . ?
C20 N3 C18 112.4(3) . . ?
C20 N3 C17 111.0(3) . . ?
C18 N3 C17 113.2(3) . . ?
C20 N3 Cd1 107.1(2) . . ?
C18 N3 Cd1 108.60(19) . . ?
C17 N3 Cd1 103.90(19) . . ?
C12 N2 C16 118.3(3) . . ?
C12 N2 Cd1 121.7(2) . . ?
C16 N2 Cd1 119.9(2) . . ?
C2 N1 C10 118.6(3) . . ?
C2 N1 Cd1 122.9(2) . . ?
C10 N1 Cd1 117.9(2) . . ?
C21 O3 C24 116.0(4) . . ?
C13 C14 C15 118.4(4) . . ?
C8 C9 O1 124.2(3) . . ?
C8 C9 C10 120.6(3) . . ?
O1 C9 C10 115.2(3) . . ?
C7 C6 C5 120.5(4) . . ?
N1 C10 C5 122.0(3) . . ?
N1 C10 C9 119.9(3) . . ?
C5 C10 C9 118.0(3) . . ?
N3 C17 C16 112.7(3) . . ?
N2 C12 C13 122.5(3) . . ?
N2 C12 C11 118.4(3) . . ?
C13 C12 C11 119.1(3) . . ?
C9 C8 C7 120.4(4) . . ?
N2 C16 C15 121.7(3) . . ?
N2 C16 C17 116.8(3) . . ?
C15 C16 C17 121.4(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 C10 117.1(3) . . ?
C6 C5 C10 119.2(4) . . ?
C14 C15 C16 120.0(4) . . ?
O1 C11 C12 110.9(3) . . ?
N3 C20 C21 110.5(3) . . ?
C6 C7 C8 121.3(4) . . ?
C3 C4 C5 120.3(4) . . ?
O4 C19 O5 123.4(4) . . ?
O4 C19 C18 125.6(4) . . ?
O5 C19 C18 111.0(4) . . ?
C4 C3 C2 119.5(4) . . ?
C14 C13 C12 119.1(3) . . ?
N1 C2 C3 122.5(3) . . ?
N1 C2 C1 118.5(3) . . ?
C3 C2 C1 119.0(3) . . ?
N3 C18 C19 115.9(3) . . ?
O2 C21 O3 124.8(5) . . ?
O2 C21 C20 124.4(4) . . ?
O3 C21 C20 110.7(4) . . ?
C23 C22 O5 108.9(4) . . ?
C25 C24 O3 107.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_L-Hg
_database_code_depnum_ccdc_archive 'CCDC 1427883'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H29 Cl2 Hg N3 O5'
_chemical_formula_sum            'C25 H29 Cl2 Hg N3 O5'
_chemical_formula_weight         723.00

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   12.6620(3)
_cell_length_b                   11.8788(2)
_cell_length_c                   18.7193(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.172(2)
_cell_angle_gamma                90.00
_cell_volume                     2786.97(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5787
_cell_measurement_theta_min      3.3610
_cell_measurement_theta_max      24.9360

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    5.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26353
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4897
_reflns_number_gt                3850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+5.1174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4889
_refine_ls_number_parameters     348
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.099
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.23369(2) 0.96212(2) 0.160766(14) 0.04694(12) Uani 1 1 d . . .
Cl1 Cl 0.13321(16) 1.13090(15) 0.16007(9) 0.0613(5) Uani 1 1 d . . .
Cl2 Cl 0.36971(17) 0.8263(2) 0.19060(13) 0.0800(6) Uani 1 1 d . . .
C1 C 0.4396(8) 1.1609(9) 0.1658(5) 0.093(3) Uani 1 1 d . . .
H1A H 0.3803 1.2032 0.1784 0.140 Uiso 1 1 calc R . .
H1B H 0.5037 1.2044 0.1767 0.140 Uiso 1 1 calc R . .
H1C H 0.4467 1.0921 0.1930 0.140 Uiso 1 1 calc R . .
C2 C 0.4211(6) 1.1344(6) 0.0874(5) 0.062(2) Uani 1 1 d . . .
C3 C 0.4871(7) 1.1808(7) 0.0396(6) 0.075(2) Uani 1 1 d . . .
H3 H 0.5418 1.2300 0.0572 0.090 Uiso 1 1 calc R . .
C4 C 0.4710(7) 1.1540(7) -0.0310(6) 0.074(2) Uani 1 1 d . . .
H4 H 0.5166 1.1818 -0.0616 0.089 Uiso 1 1 calc R . .
C5 C 0.3848(6) 1.0836(6) -0.0585(4) 0.0579(19) Uani 1 1 d . . .
C6 C 0.3602(8) 1.0576(7) -0.1321(5) 0.073(2) Uani 1 1 d . . .
H6 H 0.4021 1.0857 -0.1649 0.087 Uiso 1 1 calc R . .
C7 C 0.2740(8) 0.9904(9) -0.1555(4) 0.081(3) Uani 1 1 d . . .
H7 H 0.2574 0.9736 -0.2044 0.098 Uiso 1 1 calc R . .
C8 C 0.2105(7) 0.9469(6) -0.1061(4) 0.066(2) Uani 1 1 d . . .
H8 H 0.1524 0.9012 -0.1226 0.080 Uiso 1 1 calc R . .
C9 C 0.2331(6) 0.9708(5) -0.0344(4) 0.0484(17) Uani 1 1 d . . .
C10 C 0.3217(5) 1.0401(5) -0.0080(4) 0.0473(16) Uani 1 1 d . . .
C11 C 0.0830(6) 0.8661(6) -0.0077(4) 0.0555(18) Uani 1 1 d . . .
H11A H 0.1052 0.7991 -0.0312 0.067 Uiso 1 1 calc R . .
H11B H 0.0352 0.9084 -0.0429 0.067 Uiso 1 1 calc R . .
C12 C 0.0251(5) 0.8322(5) 0.0534(3) 0.0428(15) Uani 1 1 d . . .
C13 C -0.0804(5) 0.7978(6) 0.0369(4) 0.0522(17) Uani 1 1 d . . .
H13 H -0.1146 0.7994 -0.0105 0.063 Uiso 1 1 calc R . .
C14 C -0.1329(6) 0.7615(6) 0.0914(4) 0.0550(18) Uani 1 1 d . . .
H14 H -0.2042 0.7401 0.0818 0.066 Uiso 1 1 calc R . .
C15 C -0.0795(6) 0.7569(6) 0.1609(4) 0.0506(17) Uani 1 1 d . . .
H15 H -0.1138 0.7317 0.1986 0.061 Uiso 1 1 calc R . .
C16 C 0.0256(5) 0.7904(5) 0.1733(3) 0.0400(14) Uani 1 1 d . . .
C17 C 0.0929(5) 0.7750(5) 0.2474(3) 0.0461(16) Uani 1 1 d . . .
H17A H 0.0486 0.7432 0.2805 0.055 Uiso 1 1 calc R . .
H17B H 0.1500 0.7221 0.2431 0.055 Uiso 1 1 calc R . .
C18 C 0.0582(7) 0.9619(7) 0.2926(5) 0.0759(9) Uani 1 1 d U . .
H18A H 0.0099 0.9745 0.2483 0.091 Uiso 1 1 calc R . .
H18B H 0.0937 1.0328 0.3058 0.091 Uiso 1 1 calc R . .
C19 C -0.0080(8) 0.9314(8) 0.3511(5) 0.0790(9) Uani 1 1 d U . .
C20 C 0.2237(6) 0.8585(7) 0.3381(4) 0.0562(18) Uani 1 1 d . . .
H20A H 0.2681 0.7977 0.3245 0.067 Uiso 1 1 calc R . .
H20B H 0.1908 0.8328 0.3789 0.067 Uiso 1 1 calc R . .
C21 C 0.2937(7) 0.9571(10) 0.3615(6) 0.080(3) Uani 1 1 d . A .
C22 C -0.1871(8) 0.9549(8) 0.3860(5) 0.0848(9) Uani 1 1 d DU . .
H22A H -0.2577 0.9592 0.3582 0.102 Uiso 1 1 calc R . .
H22B H -0.1756 0.8808 0.4075 0.102 Uiso 1 1 calc R . .
C23 C -0.1684(8) 1.0416(7) 0.4373(5) 0.0889(12) Uani 1 1 d DU . .
H23A H -0.0933 1.0469 0.4539 0.133 Uiso 1 1 calc R . .
H23B H -0.2056 1.0254 0.4773 0.133 Uiso 1 1 calc R . .
H23C H -0.1935 1.1116 0.4156 0.133 Uiso 1 1 calc R . .
C24A C 0.3951(17) 1.1062(17) 0.3493(13) 0.089(8) Uani 0.461(19) 1 d P A 1
H24A H 0.3911 1.1754 0.3214 0.107 Uiso 0.461(19) 1 calc PR A 1
H24B H 0.3901 1.1274 0.3987 0.107 Uiso 0.461(19) 1 calc PR A 1
C25A C 0.500(3) 1.061(3) 0.349(2) 0.097(10) Uani 0.461(19) 1 d P A 1
H25A H 0.5161 1.0084 0.3877 0.146 Uiso 0.461(19) 1 calc PR A 1
H25B H 0.5514 1.1211 0.3544 0.146 Uiso 0.461(19) 1 calc PR A 1
H25C H 0.5031 1.0233 0.3037 0.146 Uiso 0.461(19) 1 calc PR A 1
C24B C 0.4431(17) 1.0383(19) 0.4305(12) 0.116(9) Uani 0.539(19) 1 d PU A 2
H24C H 0.4087 1.1111 0.4222 0.139 Uiso 0.539(19) 1 calc PR A 2
H24D H 0.4759 1.0361 0.4805 0.139 Uiso 0.539(19) 1 calc PR A 2
C25B C 0.530(3) 1.030(4) 0.384(3) 0.155(16) Uani 0.539(19) 1 d PU A 2
H25D H 0.5552 0.9540 0.3836 0.232 Uiso 0.539(19) 1 calc PR A 2
H25E H 0.5877 1.0791 0.4020 0.232 Uiso 0.539(19) 1 calc PR A 2
H25F H 0.5021 1.0521 0.3352 0.232 Uiso 0.539(19) 1 calc PR A 2
N2 N 0.0773(4) 0.8298(4) 0.1209(3) 0.0427(12) Uani 1 1 d . . .
N1 N 0.3418(4) 1.0651(5) 0.0640(3) 0.0495(14) Uani 1 1 d . . .
N3 N 0.1390(5) 0.8811(6) 0.2772(4) 0.0732(10) Uani 1 1 d U . .
O1 O 0.1739(4) 0.9327(4) 0.0169(2) 0.0513(12) Uani 1 1 d . . .
O4 O 0.0149(5) 0.8642(5) 0.3986(3) 0.0797(10) Uani 1 1 d U . .
O5 O -0.0979(5) 0.9889(5) 0.3413(3) 0.0829(9) Uani 1 1 d U . .
O3 O 0.3545(7) 0.9443(7) 0.4186(5) 0.128(3) Uani 1 1 d . . .
O2 O 0.2963(6) 1.0398(7) 0.3226(4) 0.111(3) 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
Hg1 Cl2 2.368(2) . ?
Hg1 Cl1 2.3735(18) . ?
Hg1 N2 2.555(5) . ?
C1 C2 1.487(12) . ?
C2 N1 1.324(9) . ?
C2 C3 1.419(12) . ?
C3 C4 1.347(13) . ?
C4 C5 1.413(11) . ?
C5 C6 1.402(12) . ?
C5 C10 1.420(10) . ?
C6 C7 1.373(12) . ?
C7 C8 1.408(11) . ?
C8 C9 1.362(10) . ?
C9 O1 1.376(8) . ?
C9 C10 1.422(10) . ?
C10 N1 1.368(9) . ?
C11 O1 1.418(8) . ?
C11 C12 1.498(9) . ?
C12 N2 1.341(8) . ?
C12 C13 1.388(9) . ?
C13 C14 1.365(10) . ?
C14 C15 1.379(10) . ?
C15 C16 1.376(9) . ?
C16 N2 1.338(8) . ?
C16 C17 1.533(8) . ?
C17 N3 1.466(9) . ?
C18 N3 1.461(11) . ?
C18 C19 1.514(13) . ?
C19 O4 1.200(10) . ?
C19 O5 1.318(11) . ?
C20 N3 1.474(9) . ?
C20 C21 1.497(12) . ?
C21 O2 1.226(12) . ?
C21 O3 1.234(12) . ?
C22 C23 1.404(8) . ?
C22 O5 1.552(11) . ?
C24A C25A 1.44(4) . ?
C24A O2 1.502(18) . ?
C24B C25B 1.50(6) . ?
C24B O3 1.58(2) . ?

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
Cl2 Hg1 Cl1 161.46(8) . . ?
Cl2 Hg1 N2 99.04(14) . . ?
Cl1 Hg1 N2 97.21(13) . . ?
N1 C2 C3 121.3(8) . . ?
N1 C2 C1 117.6(7) . . ?
C3 C2 C1 121.1(8) . . ?
C4 C3 C2 120.4(8) . . ?
C3 C4 C5 119.9(8) . . ?
C6 C5 C4 122.8(8) . . ?
C6 C5 C10 120.4(7) . . ?
C4 C5 C10 116.8(7) . . ?
C7 C6 C5 119.9(7) . . ?
C6 C7 C8 120.4(8) . . ?
C9 C8 C7 120.7(8) . . ?
C8 C9 O1 124.0(7) . . ?
C8 C9 C10 120.6(7) . . ?
O1 C9 C10 115.4(6) . . ?
N1 C10 C5 122.3(7) . . ?
N1 C10 C9 119.6(6) . . ?
C5 C10 C9 118.0(7) . . ?
O1 C11 C12 111.4(5) . . ?
N2 C12 C13 122.2(6) . . ?
N2 C12 C11 119.7(6) . . ?
C13 C12 C11 118.0(6) . . ?
C14 C13 C12 118.8(6) . . ?
C13 C14 C15 119.4(6) . . ?
C16 C15 C14 118.8(6) . . ?
N2 C16 C15 122.6(6) . . ?
N2 C16 C17 116.0(5) . . ?
C15 C16 C17 121.2(6) . . ?
N3 C17 C16 112.5(5) . . ?
N3 C18 C19 117.4(8) . . ?
O4 C19 O5 124.1(9) . . ?
O4 C19 C18 126.5(9) . . ?
O5 C19 C18 109.4(8) . . ?
N3 C20 C21 114.8(8) . . ?
O2 C21 O3 123.2(9) . . ?
O2 C21 C20 121.1(9) . . ?
O3 C21 C20 115.3(11) . . ?
C23 C22 O5 96.5(7) . . ?
C25A C24A O2 122(2) . . ?
C25B C24B O3 116(2) . . ?
C16 N2 C12 118.1(5) . . ?
C16 N2 Hg1 116.2(4) . . ?
C12 N2 Hg1 121.3(4) . . ?
C2 N1 C10 119.1(6) . . ?
C18 N3 C17 112.8(6) . . ?
C18 N3 C20 114.9(7) . . ?
C17 N3 C20 110.2(6) . . ?
C9 O1 C11 117.1(5) . . ?
C19 O5 C22 118.1(7) . . ?
C21 O3 C24B 112.2(11) . . ?
C21 O2 C24A 108.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.109
