# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ST1275
_database_code_depnum_ccdc_archive 'CCDC 1946672'
loop_
_audit_author_name
_audit_author_address
Kyritsakas-Gruber
;CNRS Unistra
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_sum            'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_weight         597.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.3240(9)
_cell_length_b                   12.502(4)
_cell_length_c                   14.398(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2038.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3606
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      30.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.838
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6471
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6471
_reflns_number_gt                5487
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.989

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0193P)²+0.4221P] 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 
;
 Flack x determined using 2094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6471
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg -0.22033(2) 0.15650(2) 0.52504(2) 0.03303(6) Uani 1 1 d . . . . .
Cl1 Cl -0.21166(19) -0.01916(12) 0.58247(11) 0.0532(4) Uani 1 1 d . . . . .
Cl2 Cl -0.23223(14) 0.33983(11) 0.56050(10) 0.0444(3) Uani 1 1 d . . . . .
N1 N -0.0862(4) 0.1827(3) 0.3934(3) 0.0327(10) Uani 1 1 d . . . . .
C1 C -0.0288(5) 0.2770(5) 0.3890(4) 0.0345(12) Uani 1 1 d . . . . .
H1 H -0.0406 0.3282 0.4369 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0468(5) 0.3011(4) 0.3167(4) 0.0306(12) Uani 1 1 d . . . . .
H2 H 0.0871 0.3678 0.3152 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0631(5) 0.2270(4) 0.2464(3) 0.0272(11) Uani 1 1 d . . . . .
C4 C 0.0025(5) 0.1324(4) 0.2497(4) 0.0315(12) Uani 1 1 d . . . . .
H4 H 0.0103 0.0813 0.2013 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0706(5) 0.1125(4) 0.3250(4) 0.0348(13) Uani 1 1 d . . . . .
H5 H -0.1111 0.0461 0.3279 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1468(5) 0.2550(4) 0.1696(3) 0.0307(12) Uani 1 1 d . . . . .
O1 O 0.2031(4) 0.3367(3) 0.1688(3) 0.0537(12) Uani 1 1 d . . . . .
O2 O 0.1490(4) 0.1807(3) 0.1042(2) 0.0317(9) Uani 1 1 d . . . . .
C7 C 0.2308(5) 0.1942(4) 0.0264(3) 0.0276(10) Uani 1 1 d . . . . .
H7 H 0.2679 0.2668 0.0288 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1615(6) 0.1813(5) -0.0632(4) 0.0379(14) Uani 1 1 d . . . . .
H8A H 0.1031 0.2400 -0.0685 0.045 Uiso 1 1 calc R U . . .
H8B H 0.1177 0.1128 -0.0617 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2427(5) 0.1830(4) -0.1472(3) 0.0378(15) Uani 1 1 d . . . . .
H9A H 0.1960 0.1693 -0.2040 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2792 0.2547 -0.1530 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3388(6) 0.0993(4) -0.1386(4) 0.0351(13) Uani 1 1 d . . . . .
H10A H 0.3939 0.1061 -0.1917 0.042 Uiso 1 1 calc R U . . .
H10B H 0.3029 0.0272 -0.1412 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4073(6) 0.1114(5) -0.0482(4) 0.0379(14) Uani 1 1 d . . . . .
H11A H 0.4657 0.0528 -0.0428 0.045 Uiso 1 1 calc R U . . .
H11B H 0.4508 0.1801 -0.0487 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3247(5) 0.1086(4) 0.0347(3) 0.0271(10) Uani 1 1 d . . . . .
H12 H 0.2866 0.0366 0.0392 0.033 Uiso 1 1 calc R U . . .
O3 O 0.3899(4) 0.1309(3) 0.1191(2) 0.0303(9) Uani 1 1 d . . . . .
C13 C 0.4236(6) 0.0465(4) 0.1698(4) 0.0348(13) Uani 1 1 d . . . . .
O4 O 0.3990(5) -0.0445(3) 0.1514(3) 0.0682(17) Uani 1 1 d . . . . .
C14 C 0.4935(5) 0.0767(4) 0.2532(4) 0.0285(11) Uani 1 1 d . . . . .
C15 C 0.5084(6) 0.1814(4) 0.2820(4) 0.0330(13) Uani 1 1 d . . . . .
H15 H 0.4723 0.2387 0.2493 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5773(6) 0.2007(4) 0.3599(4) 0.0358(13) Uani 1 1 d . . . . .
H16 H 0.5875 0.2727 0.3794 0.043 Uiso 1 1 calc R U . . .
N2 N 0.6298(4) 0.1241(3) 0.4088(3) 0.0298(10) Uani 1 1 d . . . . .
C17 C 0.6131(6) 0.0234(4) 0.3801(4) 0.0364(13) Uani 1 1 d . . . . .
H17 H 0.6488 -0.0328 0.4145 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5477(6) -0.0027(4) 0.3043(4) 0.0398(14) Uani 1 1 d . . . . .
H18 H 0.5393 -0.0755 0.2865 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg Cl1 2.3488(16) . ?
Hg Cl2 2.3521(15) . ?
Hg N2 2.419(5) 1_455 ?
Hg N1 2.451(4) . ?
N1 C5 1.330(6) . ?
N1 C1 1.348(7) . ?
C1 C2 1.382(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(7) . ?
C3 C6 1.497(7) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.204(6) . ?
C6 O2 1.324(6) . ?
O2 C7 1.463(6) . ?
C7 C12 1.513(7) . ?
C7 C8 1.518(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.520(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.514(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.450(6) . ?
C12 H12 1.0000 . ?
O3 C13 1.339(6) . ?
C13 O4 1.201(7) . ?
C13 C14 1.487(8) . ?
C14 C18 1.379(8) . ?
C14 C15 1.385(8) . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 N2 1.328(7) . ?
C16 H16 0.9500 . ?
N2 C17 1.339(7) . ?
N2 Hg 2.419(5) 1_655 ?
C17 C18 1.359(8) . ?
C17 H17 0.9500 . ?
C18 H18 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
Cl1 Hg Cl2 146.84(6) . . ?
Cl1 Hg N2 96.69(11) . 1_455 ?
Cl2 Hg N2 105.86(10) . 1_455 ?
Cl1 Hg N1 111.79(11) . . ?
Cl2 Hg N1 94.20(11) . . ?
N2 Hg N1 85.54(15) 1_455 . ?
C5 N1 C1 118.6(5) . . ?
C5 N1 Hg 124.5(4) . . ?
C1 N1 Hg 116.9(3) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 C6 123.0(5) . . ?
C2 C3 C6 117.9(5) . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 O2 125.3(5) . . ?
O1 C6 C3 122.7(5) . . ?
O2 C6 C3 112.0(4) . . ?
C6 O2 C7 118.4(4) . . ?
O2 C7 C12 107.6(4) . . ?
O2 C7 C8 108.1(4) . . ?
C12 C7 C8 110.8(4) . . ?
O2 C7 H7 110.1 . . ?
C12 C7 H7 110.1 . . ?
C8 C7 H7 110.1 . . ?
C7 C8 C9 111.2(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 111.2(4) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.5(5) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.9(5) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
O3 C12 C7 106.7(4) . . ?
O3 C12 C11 110.0(4) . . ?
C7 C12 C11 110.8(4) . . ?
O3 C12 H12 109.8 . . ?
C7 C12 H12 109.8 . . ?
C11 C12 H12 109.8 . . ?
C13 O3 C12 116.8(4) . . ?
O4 C13 O3 124.1(5) . . ?
O4 C13 C14 122.8(5) . . ?
O3 C13 C14 113.1(4) . . ?
C18 C14 C15 117.8(5) . . ?
C18 C14 C13 119.0(5) . . ?
C15 C14 C13 123.2(5) . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C15 123.7(5) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 N2 C17 116.9(5) . . ?
C16 N2 Hg 124.0(3) . 1_655 ?
C17 N2 Hg 118.0(4) . 1_655 ?
N2 C17 C18 123.4(5) . . ?
N2 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C14 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C14 C18 H18 120.1 . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.109

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e1450
_database_code_depnum_ccdc_archive 'CCDC 1946675'
loop_
_audit_author_name
_audit_author_address
Kyritsakas-Gruber
;CNRS Unistra
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl2 Hg N2 O4, C H Cl3'
_chemical_formula_sum            'C19 H19 Cl5 Hg N2 O4'
_chemical_formula_weight         717.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6797(13)
_cell_length_b                   12.746(2)
_cell_length_c                   16.331(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.554(10)
_cell_angle_gamma                90
_cell_volume                     2390.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4254
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    7.027
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5182
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5182
_reflns_number_gt                2913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0102P)²+11.6797P] 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         5182
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.823
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002

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
Hg Hg 0.16215(3) 1.38244(3) 0.71872(2) 0.03185(13) Uani 1 1 d . . . . .
Cl1 Cl 0.0679(2) 1.35829(18) 0.83369(14) 0.0392(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1655(2) 1.4184(2) 0.57762(14) 0.0469(7) Uani 1 1 d . . . . .
N1 N 0.3151(6) 1.2492(6) 0.7427(5) 0.0296(18) Uani 1 1 d . . . . .
C1 C 0.3653(8) 1.2192(7) 0.6797(5) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.3341 1.2443 0.6254 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4601(7) 1.1537(7) 0.6895(5) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4931 1.1335 0.6429 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5064(7) 1.1177(6) 0.7683(5) 0.0222(18) Uani 1 1 d . . . . .
C4 C 0.4547(8) 1.1479(7) 0.8345(5) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.4834 1.1233 0.8893 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3610(8) 1.2143(7) 0.8185(5) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.3268 1.2367 0.8641 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6123(8) 1.0487(7) 0.7779(5) 0.0304(9) Uani 1 1 d . . . . .
O1 O 0.6742(5) 1.0473(4) 0.7255(3) 0.0304(9) Uani 1 1 d . . . . .
O2 O 0.6280(5) 0.9915(4) 0.8474(3) 0.0304(9) Uani 1 1 d . . . . .
C7 C 0.7298(8) 0.9221(7) 0.8599(5) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.7370 0.8894 0.8054 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7099(8) 0.8372(7) 0.9195(5) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.6914 0.8684 0.9717 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8158(8) 0.7649(7) 0.9395(6) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.8028 0.7130 0.9820 0.047 Uiso 1 1 calc R U . . .
H9B H 0.8250 0.7260 0.8887 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9266(8) 0.8263(7) 0.9717(5) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.9210 0.8595 1.0256 0.045 Uiso 1 1 calc R U . . .
H10B H 0.9942 0.7780 0.9809 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9438(8) 0.9093(7) 0.9096(6) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.9547 0.8754 0.8570 0.046 Uiso 1 1 calc R U . . .
H11B H 1.0150 0.9500 0.9315 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8384(7) 0.9838(7) 0.8922(5) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.8298 1.0207 0.9440 0.043 Uiso 1 1 calc R U . . .
H12B H 0.8508 1.0370 0.8505 0.043 Uiso 1 1 calc R U . . .
O3 O 0.6105(5) 0.7760(5) 0.8758(3) 0.0367(10) Uani 1 1 d . . . . .
C13 C 0.5614(8) 0.7112(8) 0.9235(5) 0.0367(10) Uani 1 1 d . . . . .
O4 O 0.5840(5) 0.7086(5) 0.9991(3) 0.0367(10) Uani 1 1 d . . . . .
C14 C 0.4734(8) 0.6397(7) 0.8743(5) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.4048(7) 0.5801(7) 0.9156(5) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.4117 0.5859 0.9743 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3262(8) 0.5120(7) 0.8713(5) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.2793 0.4709 0.9008 0.043 Uiso 1 1 calc R U . . .
N2 N 0.3122(6) 0.5005(5) 0.7899(4) 0.0303(18) Uani 1 1 d . . . . .
C17 C 0.3791(8) 0.5593(7) 0.7487(5) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.3692 0.5528 0.6899 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4627(7) 0.6296(7) 0.7897(6) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.5105 0.6690 0.7598 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7248(8) 0.8719(7) 0.6126(5) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.6779 0.8703 0.6580 0.041 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6565(3) 0.9535(2) 0.52997(18) 0.0660(9) Uani 1 1 d . . . . .
Cl4 Cl 0.8661(2) 0.9169(3) 0.65148(19) 0.0651(9) Uani 1 1 d . . . . .
Cl5 Cl 0.7356(3) 0.7460(2) 0.5726(2) 0.0846(11) 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
Hg Cl2 2.357(2) . ?
Hg Cl1 2.364(2) . ?
Hg N2 2.437(7) 1_565 ?
Hg N1 2.444(7) . ?
N1 C1 1.330(10) . ?
N1 C5 1.333(10) . ?
C1 C2 1.372(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(11) . ?
C3 C6 1.502(11) . ?
C4 C5 1.371(11) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.217(9) . ?
C6 O2 1.333(10) . ?
O2 C7 1.466(10) . ?
C7 C8 1.501(12) . ?
C7 C12 1.504(12) . ?
C7 H7 1.0000 . ?
C8 O3 1.471(10) . ?
C8 C9 1.529(12) . ?
C8 H8 1.0000 . ?
C9 C10 1.522(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.504(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.540(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C13 1.334(10) . ?
C13 O4 1.215(9) . ?
C13 C14 1.493(12) . ?
C14 C15 1.368(12) . ?
C14 C18 1.370(11) . ?
C15 C16 1.371(12) . ?
C15 H15 0.9500 . ?
C16 N2 1.318(10) . ?
C16 H16 0.9500 . ?
N2 C17 1.347(11) . ?
N2 Hg 2.437(7) 1_545 ?
C17 C18 1.403(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 Cl5 1.746(9) . ?
C19 Cl4 1.753(9) . ?
C19 Cl3 1.773(9) . ?
C19 H19 1.0000 . ?

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 Hg Cl1 153.56(9) . . ?
Cl2 Hg N2 101.93(17) . 1_565 ?
Cl1 Hg N2 95.77(16) . 1_565 ?
Cl2 Hg N1 98.58(18) . . ?
Cl1 Hg N1 102.44(17) . . ?
N2 Hg N1 84.9(2) 1_565 . ?
C1 N1 C5 117.6(8) . . ?
C1 N1 Hg 119.3(6) . . ?
C5 N1 Hg 122.6(6) . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.8(8) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 C6 123.3(7) . . ?
C2 C3 C6 117.8(7) . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 123.6(9) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 O2 125.7(8) . . ?
O1 C6 C3 121.2(8) . . ?
O2 C6 C3 113.0(7) . . ?
C6 O2 C7 115.5(6) . . ?
O2 C7 C8 107.9(7) . . ?
O2 C7 C12 110.1(7) . . ?
C8 C7 C12 111.7(7) . . ?
O2 C7 H7 109.1 . . ?
C8 C7 H7 109.3 . . ?
C12 C7 H7 108.7 . . ?
O3 C8 C7 105.6(7) . . ?
O3 C8 C9 108.6(7) . . ?
C7 C8 C9 111.0(7) . . ?
O3 C8 H8 110.4 . . ?
C7 C8 H8 110.8 . . ?
C9 C8 H8 110.3 . . ?
C10 C9 C8 111.5(7) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 109.8(7) . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 110.9(8) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 109.7(7) . . ?
C7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12B 109.9 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C13 O3 C8 115.5(6) . . ?
O4 C13 O3 125.0(9) . . ?
O4 C13 C14 122.0(8) . . ?
O3 C13 C14 113.0(7) . . ?
C15 C14 C18 119.5(9) . . ?
C15 C14 C13 118.8(7) . . ?
C18 C14 C13 121.7(8) . . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 123.4(8) . . ?
N2 C16 H16 118.7 . . ?
C15 C16 H16 118.0 . . ?
C16 N2 C17 117.8(8) . . ?
C16 N2 Hg 119.7(6) . 1_545 ?
C17 N2 Hg 122.5(6) . 1_545 ?
N2 C17 C18 122.3(8) . . ?
N2 C17 H17 118.7 . . ?
C18 C17 H17 119.0 . . ?
C14 C18 C17 117.9(8) . . ?
C14 C18 H18 121.0 . . ?
C17 C18 H18 121.1 . . ?
Cl5 C19 Cl4 108.0(5) . . ?
Cl5 C19 Cl3 107.9(5) . . ?
Cl4 C19 Cl3 110.2(5) . . ?
Cl5 C19 H19 110.3 . . ?
Cl4 C19 H19 110.3 . . ?
Cl3 C19 H19 110.1 . . ?

_refine_diff_density_max         1.311
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.191

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e1443
_database_code_depnum_ccdc_archive 'CCDC 1946673'
loop_
_audit_author_name
_audit_author_address
Kyritsakas-Gruber
;CNRS Unistra
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_sum            'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_weight         597.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.321(7)
_cell_length_b                   12.502(6)
_cell_length_c                   14.40(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2038(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3246
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      30.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.839
_shelx_estimated_absorpt_T_min   0.479
_shelx_estimated_absorpt_T_max   0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5816
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         30.023
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5816
_reflns_number_gt                5238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+0.7836P] 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 
;
 Flack x determined using 2040 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 1.27953(2) 0.15633(2) 0.47500(2) 0.03335(6) Uani 1 1 d . . . . .
Cl1 Cl 1.26795(14) 0.33985(10) 0.43943(10) 0.0449(3) Uani 1 1 d . . . . .
Cl2 Cl 1.28826(18) -0.01911(11) 0.41762(11) 0.0535(4) Uani 1 1 d . . . . .
N1 N 1.1288(4) 0.1237(3) 0.5917(3) 0.0297(10) Uani 1 1 d . . . . .
C1 C 1.0765(5) 0.2014(4) 0.6398(4) 0.0336(13) Uani 1 1 d . . . . .
H1 H 1.0864 0.2733 0.6200 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0080(5) 0.1812(4) 0.7180(4) 0.0329(12) Uani 1 1 d . . . . .
H2 H 0.9720 0.2385 0.7510 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9929(5) 0.0768(4) 0.7471(4) 0.0281(11) Uani 1 1 d . . . . .
C4 C 1.0480(6) -0.0024(4) 0.6963(4) 0.0402(14) Uani 1 1 d . . . . .
H4 H 1.0403 -0.0751 0.7147 0.048 Uiso 1 1 calc R U . . .
C5 C 1.1135(6) 0.0226(4) 0.6199(4) 0.0381(13) Uani 1 1 d . . . . .
H5 H 1.1494 -0.0335 0.5855 0.046 Uiso 1 1 calc R U . . .
C6 C 0.9239(5) 0.0462(4) 0.8302(4) 0.0343(12) Uani 1 1 d . . . . .
O1 O 0.8991(5) -0.0443(3) 0.8486(3) 0.0711(17) Uani 1 1 d . . . . .
O2 O 0.8898(3) 0.1303(2) 0.8805(2) 0.0303(9) Uani 1 1 d . . . . .
C7 C 0.8247(4) 0.1089(4) 0.9656(3) 0.0280(10) Uani 1 1 d . . . . .
H7 H 0.7865 0.0370 0.9615 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9069(5) 0.1118(4) 1.0480(4) 0.0361(13) Uani 1 1 d . . . . .
H8A H 0.9498 0.1808 1.0489 0.043 Uiso 1 1 calc R U . . .
H8B H 0.9659 0.0537 1.0423 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8383(6) 0.0984(4) 1.1383(4) 0.0348(12) Uani 1 1 d . . . . .
H9A H 0.8020 0.0264 1.1401 0.042 Uiso 1 1 calc R U . . .
H9B H 0.8932 0.1044 1.1916 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7425(5) 0.1827(4) 1.1469(4) 0.0378(14) Uani 1 1 d . . . . .
H10A H 0.6960 0.1697 1.2040 0.045 Uiso 1 1 calc R U . . .
H10B H 0.7794 0.2543 1.1521 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6612(5) 0.1805(5) 1.0633(4) 0.0384(14) Uani 1 1 d . . . . .
H11A H 0.6183 0.1115 1.0616 0.046 Uiso 1 1 calc R U . . .
H11B H 0.6021 0.2385 1.0688 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7304(4) 0.1944(3) 0.9742(4) 0.0278(9) Uani 1 1 d . . . . .
H12 H 0.7671 0.2671 0.9722 0.033 Uiso 1 1 calc R U . . .
O3 O 0.6486(3) 0.1807(2) 0.8959(2) 0.0307(8) Uani 1 1 d . . . . .
C13 C 0.6466(5) 0.2558(4) 0.8308(3) 0.0291(11) Uani 1 1 d . . . . .
O4 O 0.7030(4) 0.3369(3) 0.8317(3) 0.0536(12) Uani 1 1 d . . . . .
C14 C 0.5631(5) 0.2273(4) 0.7542(3) 0.0268(10) Uani 1 1 d . . . . .
C15 C 0.5463(5) 0.3011(4) 0.6826(4) 0.0318(12) Uani 1 1 d . . . . .
H15 H 0.5865 0.3679 0.6836 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4716(5) 0.2765(4) 0.6111(4) 0.0356(12) Uani 1 1 d . . . . .
H16 H 0.4598 0.3275 0.5632 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4142(4) 0.1823(3) 0.6063(3) 0.0335(10) Uani 1 1 d . . . . .
C17 C 0.4289(5) 0.1120(4) 0.6754(4) 0.0369(13) Uani 1 1 d . . . . .
H17 H 0.3874 0.0461 0.6728 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5021(5) 0.1314(4) 0.7502(4) 0.0358(13) Uani 1 1 d . . . . .
H18 H 0.5104 0.0798 0.7982 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg Cl2 2.3460(18) . ?
Hg Cl1 2.3544(17) . ?
Hg N1 2.430(5) . ?
Hg N2 2.451(5) 1_655 ?
N1 C1 1.332(6) . ?
N1 C5 1.338(6) . ?
C1 C2 1.390(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 C6 1.480(8) . ?
C4 C5 1.363(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.195(6) . ?
C6 O2 1.334(6) . ?
O2 C7 1.455(6) . ?
C7 C8 1.508(7) . ?
C7 C12 1.516(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.525(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.469(6) . ?
C12 H12 1.0000 . ?
O3 C13 1.328(6) . ?
C13 O4 1.199(6) . ?
C13 C14 1.496(7) . ?
C14 C18 1.385(7) . ?
C14 C15 1.396(7) . ?
C15 C16 1.368(8) . ?
C15 H15 0.9500 . ?
C16 N2 1.346(7) . ?
C16 H16 0.9500 . ?
N2 C17 1.338(7) . ?
N2 Hg 2.451(5) 1_455 ?
C17 C18 1.381(8) . ?
C17 H17 0.9500 . ?
C18 H18 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
Cl2 Hg Cl1 146.80(8) . . ?
Cl2 Hg N1 96.67(11) . . ?
Cl1 Hg N1 105.97(10) . . ?
Cl2 Hg N2 111.69(11) . 1_655 ?
Cl1 Hg N2 94.20(11) . 1_655 ?
N1 Hg N2 85.73(18) . 1_655 ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Hg 123.3(3) . . ?
C5 N1 Hg 117.3(3) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 117.5(5) . . ?
C2 C3 C6 123.7(5) . . ?
C4 C3 C6 118.8(4) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O1 C6 O2 123.9(5) . . ?
O1 C6 C3 123.2(5) . . ?
O2 C6 C3 112.8(4) . . ?
C6 O2 C7 117.3(4) . . ?
O2 C7 C8 110.2(4) . . ?
O2 C7 C12 107.3(4) . . ?
C8 C7 C12 110.7(4) . . ?
O2 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C12 C7 H7 109.6 . . ?
C7 C8 C9 110.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.9(4) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.9(5) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O3 C12 C11 108.1(4) . . ?
O3 C12 C7 107.3(4) . . ?
C11 C12 C7 110.7(4) . . ?
O3 C12 H12 110.2 . . ?
C11 C12 H12 110.2 . . ?
C7 C12 H12 110.2 . . ?
C13 O3 C12 118.1(4) . . ?
O4 C13 O3 125.6(5) . . ?
O4 C13 C14 123.1(4) . . ?
O3 C13 C14 111.3(4) . . ?
C18 C14 C15 118.3(5) . . ?
C18 C14 C13 123.5(5) . . ?
C15 C14 C13 118.2(5) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N2 C16 C15 122.3(5) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C17 N2 C16 118.4(5) . . ?
C17 N2 Hg 124.3(3) . 1_455 ?
C16 N2 Hg 117.1(3) . 1_455 ?
N2 C17 C18 122.7(5) . . ?
N2 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C14 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C14 C18 H18 120.5 . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.104

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e1821b
_database_code_depnum_ccdc_archive 'CCDC 1949896'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber -Kyritsakas'
;CNRS Unistra
France
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_sum            'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_weight         597.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.3123(7)
_cell_length_b                   18.3932(6)
_cell_length_c                   5.8857(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1982.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4318
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.059
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15810
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4345
_reflns_number_gt                3581
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect 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)+(0.0367P)²+17.1042P] 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 a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4345
_refine_ls_number_parameters     214
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 1.0000 0.5000 1.09154(17) 0.0497(3) Uani 1 2 d S T P . .
Cl1 Cl 1.0575(3) 0.6102(2) 1.1856(10) 0.0601(13) Uani 1 1 d . . . . .
Hg2 Hg 0.5000 0.5000 1.33973(14) 0.0521(3) Uani 1 2 d S T P . .
Cl2 Cl 0.6082(3) 0.4403(4) 1.4434(11) 0.0790(17) Uani 1 1 d . . . . .
N1 N 0.9260(9) 0.5492(8) 0.788(3) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.8888(10) 0.5089(10) 0.666(3) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.8922 0.4584 0.6980 0.073 Uiso 1 1 calc R U . . .
C2 C 0.8430(11) 0.5273(9) 0.488(4) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.8151 0.4919 0.4087 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8404(11) 0.5999(10) 0.432(4) 0.055(5) Uani 1 1 d . . . . .
C4 C 0.8806(9) 0.6469(9) 0.558(4) 0.052(5) Uani 1 1 d . . . . .
H4 H 0.8800 0.6973 0.5230 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9236(10) 0.6208(10) 0.741(4) 0.059(5) Uani 1 1 d . . . . .
H5 H 0.9509 0.6541 0.8308 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7885(12) 0.6225(13) 0.245(4) 0.066(6) Uani 1 1 d . . . . .
O1 O 0.7613(12) 0.5835(10) 0.116(4) 0.109(7) Uani 1 1 d . . . . .
O2 O 0.7812(10) 0.6951(9) 0.243(3) 0.087(6) Uani 1 1 d . . . . .
C7 C 0.7182(13) 0.7148(11) 0.096(3) 0.072(7) Uani 1 1 d D . . . .
H7 H 0.6882 0.6728 0.0422 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6780(8) 0.7689(8) 0.245(3) 0.046(4) Uani 1 1 d D . . . .
H8 H 0.6348 0.7868 0.1573 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7166(11) 0.8340(8) 0.341(3) 0.050(5) Uani 1 1 d D . . . .
H9A H 0.7553 0.8181 0.4474 0.060 Uiso 1 1 calc R U . . .
H9B H 0.6815 0.8646 0.4264 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7507(16) 0.8786(17) 0.144(5) 0.129 Uani 1 1 d D . . . .
H10A H 0.7118 0.9027 0.0544 0.155 Uiso 1 1 calc R U . . .
H10B H 0.7836 0.9165 0.2051 0.155 Uiso 1 1 calc R U . . .
C11 C 0.7942(17) 0.8252(15) -0.009(5) 0.129 Uani 1 1 d D . . . .
H11A H 0.8117 0.8521 -0.1441 0.155 Uiso 1 1 calc R U . . .
H11B H 0.8379 0.8088 0.0762 0.155 Uiso 1 1 calc R U . . .
C12 C 0.7533(16) 0.7586(15) -0.090(5) 0.129 Uani 1 1 d D . . . .
H12A H 0.7149 0.7743 -0.1974 0.155 Uiso 1 1 calc R U . . .
H12B H 0.7876 0.7269 -0.1736 0.155 Uiso 1 1 calc R U . . .
O3 O 0.6520(7) 0.7243(8) 0.421(3) 0.069(3) Uani 1 1 d . . . . .
C13 C 0.5833(8) 0.7246(7) 0.476(4) 0.045(5) Uani 1 1 d . . . . .
O4 O 0.5368(7) 0.7566(7) 0.383(2) 0.060(4) Uani 1 1 d . . . . .
C14 C 0.5671(8) 0.6738(8) 0.675(4) 0.051(5) Uani 1 1 d . . . . .
C15 C 0.6120(9) 0.6141(10) 0.723(5) 0.072(8) Uani 1 1 d . . . . .
H15 H 0.6535 0.6037 0.6320 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5942(9) 0.5703(9) 0.907(5) 0.067(7) Uani 1 1 d . . . . .
H16 H 0.6247 0.5300 0.9424 0.080 Uiso 1 1 calc R U . . .
N2 N 0.5358(7) 0.5831(6) 1.037(3) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.4944(11) 0.6414(8) 0.991(3) 0.052(4) Uani 1 1 d . . . . .
H17 H 0.4536 0.6515 1.0859 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5092(9) 0.6876(9) 0.810(3) 0.050(4) Uani 1 1 d . . . . .
H18 H 0.4788 0.7285 0.7818 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.350(4) 2_765 ?
Hg1 Cl1 2.350(4) . ?
Hg1 N1 2.416(16) . ?
Hg1 N1 2.416(16) 2_765 ?
Hg2 Cl2 2.346(5) 2_665 ?
Hg2 Cl2 2.346(5) . ?
Hg2 N2 2.439(14) . ?
Hg2 N2 2.439(14) 2_665 ?
N1 C1 1.24(2) . ?
N1 C5 1.35(2) . ?
C1 C2 1.38(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.35(3) . ?
C3 C6 1.51(3) . ?
C4 C5 1.42(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.16(3) . ?
C6 O2 1.34(3) . ?
O2 C7 1.49(3) . ?
C7 C12 1.50(2) . ?
C7 C8 1.516(19) . ?
C7 H7 1.0000 . ?
C8 O3 1.41(2) . ?
C8 C9 1.503(17) . ?
C8 H8 1.0000 . ?
C9 C10 1.55(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.55(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.51(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C13 1.30(2) . ?
C13 O4 1.172(19) . ?
C13 C14 1.53(3) . ?
C14 C18 1.35(3) . ?
C14 C15 1.40(2) . ?
C15 C16 1.39(3) . ?
C15 H15 0.9500 . ?
C16 N2 1.33(2) . ?
C16 H16 0.9500 . ?
N2 C17 1.34(2) . ?
C17 C18 1.39(3) . ?
C17 H17 0.9500 . ?
C18 H18 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
Cl1 Hg1 Cl1 152.7(3) 2_765 . ?
Cl1 Hg1 N1 104.2(4) 2_765 . ?
Cl1 Hg1 N1 95.8(4) . . ?
Cl1 Hg1 N1 95.8(4) 2_765 2_765 ?
Cl1 Hg1 N1 104.2(4) . 2_765 ?
N1 Hg1 N1 84.8(9) . 2_765 ?
Cl2 Hg2 Cl2 149.8(3) 2_665 . ?
Cl2 Hg2 N2 97.1(3) 2_665 . ?
Cl2 Hg2 N2 104.9(3) . . ?
Cl2 Hg2 N2 104.9(3) 2_665 2_665 ?
Cl2 Hg2 N2 97.1(3) . 2_665 ?
N2 Hg2 N2 85.9(6) . 2_665 ?
C1 N1 C5 116.5(18) . . ?
C1 N1 Hg1 120.9(12) . . ?
C5 N1 Hg1 122.5(14) . . ?
N1 C1 C2 128.9(18) . . ?
N1 C1 H1 115.6 . . ?
C2 C1 H1 115.6 . . ?
C3 C2 C1 116.0(19) . . ?
C3 C2 H2 122.0 . . ?
C1 C2 H2 122.0 . . ?
C4 C3 C2 118.1(19) . . ?
C4 C3 C6 124.2(18) . . ?
C2 C3 C6 118(2) . . ?
C3 C4 C5 120.0(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.4(19) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O1 C6 O2 125(2) . . ?
O1 C6 C3 125(2) . . ?
O2 C6 C3 110(2) . . ?
C6 O2 C7 108.9(18) . . ?
O2 C7 C12 103(2) . . ?
O2 C7 C8 101.5(14) . . ?
C12 C7 C8 106(2) . . ?
O2 C7 H7 114.9 . . ?
C12 C7 H7 114.9 . . ?
C8 C7 H7 114.9 . . ?
O3 C8 C9 110.2(15) . . ?
O3 C8 C7 102.1(14) . . ?
C9 C8 C7 120.9(16) . . ?
O3 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C7 C8 H8 107.7 . . ?
C8 C9 C10 109.1(18) . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 108(2) . . ?
C11 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.5 . . ?
C12 C11 C10 116(3) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C7 C12 C11 115(2) . . ?
C7 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C7 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C13 O3 C8 120.8(14) . . ?
O4 C13 O3 126.0(18) . . ?
O4 C13 C14 121.7(16) . . ?
O3 C13 C14 112.2(14) . . ?
C18 C14 C15 119.4(18) . . ?
C18 C14 C13 119.3(15) . . ?
C15 C14 C13 121.4(17) . . ?
C16 C15 C14 118.4(19) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N2 C16 C15 122.1(16) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 N2 C17 118.7(16) . . ?
C16 N2 Hg2 121.5(11) . . ?
C17 N2 Hg2 119.7(12) . . ?
N2 C17 C18 122.2(18) . . ?
N2 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C14 C18 C17 119.3(17) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?

_refine_diff_density_max         2.148
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.170

_shelxl_version_number           2014/6

