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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1510440'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-01-12 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         'C15 H22 Cd N6 O S2'
_chemical_formula_sum            'C15 H22 Cd N6 O S2'
_chemical_formula_weight         478.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.3497(4)
_cell_length_b                   8.4147(4)
_cell_length_c                   16.2518(7)
_cell_angle_alpha                90.425(2)
_cell_angle_beta                 101.331(2)
_cell_angle_gamma                118.210(2)
_cell_volume                     979.94(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1342
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.02

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'BRUKER 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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14685
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4841
_reflns_number_gt                4228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 1999)'

_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)+(0.0443P)²+1.9504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4841
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Cd Cd 0.47873(4) 0.39360(4) 0.76250(2) 0.03653(10) Uani 1 1 d . . . . .
N1 N 0.5988(5) 0.4223(5) 0.6391(2) 0.0405(7) Uani 1 1 d . . . . .
N2 N 0.7826(5) 0.6582(4) 0.7850(2) 0.0362(7) Uani 1 1 d . . . . .
N3 N 0.6772(4) 0.9178(4) 0.8532(2) 0.0330(6) Uani 1 1 d . . . . .
N4 N 0.6187(5) 1.2319(5) 0.8293(2) 0.0365(7) Uani 1 1 d . . . . .
H4N H 0.686(7) 1.297(7) 0.860(3) 0.044 Uiso 1 1 d . U . . .
C1 C 0.5172(7) 0.3067(7) 0.5683(3) 0.0490(10) Uani 1 1 d . . . . .
H1 H 0.4067 0.2000 0.5667 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5915(8) 0.3404(8) 0.4969(3) 0.0614(13) Uani 1 1 d . . . . .
H2 H 0.5337 0.2562 0.4489 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7498(8) 0.4982(9) 0.4987(3) 0.0627(14) Uani 1 1 d . . . . .
H3 H 0.8003 0.5243 0.4512 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8354(7) 0.6192(8) 0.5706(3) 0.0543(12) Uani 1 1 d . . . . .
H4 H 0.9434 0.7284 0.5722 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7586(6) 0.5765(6) 0.6406(3) 0.0419(9) Uani 1 1 d . . . . .
C6 C 0.8487(6) 0.6962(6) 0.7202(3) 0.0409(9) Uani 1 1 d . . . . .
H6 H 0.9588 0.8041 0.7230 0.049 Uiso 1 1 calc R U . . .
C7 C 0.8917(6) 0.7829(6) 0.8636(3) 0.0439(9) Uani 1 1 d . . . . .
H7A H 0.9916 0.8932 0.8507 0.053 Uiso 1 1 calc R U . . .
H7B H 0.9477 0.7264 0.9023 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7708(6) 0.8303(6) 0.9054(3) 0.0417(9) Uani 1 1 d . . . . .
H8A H 0.6764 0.7199 0.9213 0.050 Uiso 1 1 calc R U . . .
H8B H 0.8478 0.9106 0.9570 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4874(6) 1.0692(6) 0.8599(3) 0.0435(9) Uani 1 1 d . . . . .
H9A H 0.3899 0.9889 0.8124 0.052 Uiso 1 1 calc R U . . .
H9B H 0.4293 1.1033 0.8977 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5809(7) 0.9691(6) 0.9059(3) 0.0429(9) Uani 1 1 d . . . . .
H10A H 0.6704 1.0456 0.9563 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4877 0.8605 0.9235 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8160(6) 1.0850(6) 0.8259(3) 0.0431(9) Uani 1 1 d . . . . .
H11A H 0.8778 1.0537 0.7891 0.052 Uiso 1 1 calc R U . . .
H11B H 0.9099 1.1634 0.8749 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7214(6) 1.1847(6) 0.7793(3) 0.0452(10) Uani 1 1 d . . . . .
H12A H 0.8153 1.2951 0.7632 0.054 Uiso 1 1 calc R U . . .
H12B H 0.6357 1.1092 0.7279 0.054 Uiso 1 1 calc R U . . .
S1 S -0.1351(2) 0.1002(3) 0.58571(11) 0.0775(4) Uani 1 1 d . . . . .
S2 S 0.17365(18) 0.52771(18) 0.95799(8) 0.0526(3) Uani 1 1 d . . . . .
N5 N 0.2040(6) 0.1684(6) 0.6869(3) 0.0655(12) Uani 1 1 d . . . . .
N6 N 0.3638(6) 0.4035(6) 0.8775(3) 0.0582(10) Uani 1 1 d . . . . .
C13 C 0.0626(7) 0.1401(6) 0.6446(3) 0.0502(11) Uani 1 1 d . . . . .
C14 C 0.2864(6) 0.4548(6) 0.9116(3) 0.0436(9) Uani 1 1 d . . . . .
O1 O 0.4174(4) 0.6417(4) 0.72544(19) 0.0442(7) Uani 1 1 d . . . . .
H1A H 0.4933 0.7331 0.7615 0.066 Uiso 1 1 d R U . . .
C15 C 0.2359(7) 0.6244(8) 0.7185(3) 0.0578(13) Uani 1 1 d . . . . .
H15A H 0.2150 0.6332 0.7740 0.087 Uiso 1 1 calc R U . . .
H15B H 0.1428 0.5087 0.6882 0.087 Uiso 1 1 calc R U . . .
H15C H 0.2282 0.7196 0.6888 0.087 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
Cd N5 2.261(5) . ?
Cd N6 2.280(4) . ?
Cd N4 2.328(3) 1_545 ?
Cd N1 2.377(3) . ?
Cd N2 2.411(3) . ?
Cd O1 2.427(3) . ?
N1 C1 1.336(6) . ?
N1 C5 1.347(6) . ?
N2 C6 1.258(5) . ?
N2 C7 1.477(5) . ?
N3 C10 1.469(5) . ?
N3 C8 1.472(5) . ?
N3 C11 1.480(5) . ?
N4 C9 1.459(5) . ?
N4 C12 1.464(5) . ?
N4 Cd 2.328(3) 1_565 ?
N4 H4N 0.68(5) . ?
C1 C2 1.391(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.461(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.513(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.517(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
S1 C13 1.613(6) . ?
S2 C14 1.628(4) . ?
N5 C13 1.156(7) . ?
N6 C14 1.145(6) . ?
O1 C15 1.434(5) . ?
O1 H1A 0.8500 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
N5 Cd N6 94.25(17) . . ?
N5 Cd N4 101.96(16) . 1_545 ?
N6 Cd N4 90.83(14) . 1_545 ?
N5 Cd N1 88.12(15) . . ?
N6 Cd N1 171.97(14) . . ?
N4 Cd N1 96.18(12) 1_545 . ?
N5 Cd N2 156.52(15) . . ?
N6 Cd N2 106.39(15) . . ?
N4 Cd N2 89.05(12) 1_545 . ?
N1 Cd N2 69.95(12) . . ?
N5 Cd O1 96.49(15) . . ?
N6 Cd O1 84.26(13) . . ?
N4 Cd O1 161.21(12) 1_545 . ?
N1 Cd O1 87.86(11) . . ?
N2 Cd O1 75.08(10) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Cd 126.2(3) . . ?
C5 N1 Cd 115.4(3) . . ?
C6 N2 C7 117.7(4) . . ?
C6 N2 Cd 114.7(3) . . ?
C7 N2 Cd 127.6(3) . . ?
C10 N3 C8 107.6(3) . . ?
C10 N3 C11 108.2(3) . . ?
C8 N3 C11 110.4(3) . . ?
C9 N4 C12 109.6(3) . . ?
C9 N4 Cd 112.6(3) . 1_565 ?
C12 N4 Cd 114.8(3) . 1_565 ?
C9 N4 H4N 114(5) . . ?
C12 N4 H4N 104(5) . . ?
Cd N4 H4N 101(4) 1_565 . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 116.9(4) . . ?
C4 C5 C6 121.3(4) . . ?
N2 C6 C5 122.2(4) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C8 111.5(3) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C7 114.9(3) . . ?
N3 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
N3 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N4 C9 C10 112.2(4) . . ?
N4 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N4 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 C9 112.3(3) . . ?
N3 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C12 110.3(3) . . ?
N3 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C11 113.4(4) . . ?
N4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 N5 Cd 142.8(4) . . ?
C14 N6 Cd 149.4(4) . . ?
N5 C13 S1 179.8(5) . . ?
N6 C14 S2 178.7(4) . . ?
C15 O1 Cd 121.4(3) . . ?
C15 O1 H1A 106.9 . . ?
Cd O1 H1A 107.4 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
C5 N1 C1 C2 0.1(7) . . . . ?
Cd N1 C1 C2 175.5(3) . . . . ?
N1 C1 C2 C3 -1.7(8) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C1 N1 C5 C4 1.9(6) . . . . ?
Cd N1 C5 C4 -174.0(3) . . . . ?
C1 N1 C5 C6 -177.4(4) . . . . ?
Cd N1 C5 C6 6.7(4) . . . . ?
C3 C4 C5 N1 -2.3(7) . . . . ?
C3 C4 C5 C6 177.0(4) . . . . ?
C7 N2 C6 C5 176.0(3) . . . . ?
Cd N2 C6 C5 -7.2(5) . . . . ?
N1 C5 C6 N2 0.4(6) . . . . ?
C4 C5 C6 N2 -178.8(4) . . . . ?
C6 N2 C7 C8 132.3(4) . . . . ?
Cd N2 C7 C8 -44.0(4) . . . . ?
C10 N3 C8 C7 -174.9(4) . . . . ?
C11 N3 C8 C7 -57.0(4) . . . . ?
N2 C7 C8 N3 -59.1(5) . . . . ?
C12 N4 C9 C10 53.0(5) . . . . ?
Cd N4 C9 C10 -177.9(3) 1_565 . . . ?
C8 N3 C10 C9 177.1(4) . . . . ?
C11 N3 C10 C9 57.8(5) . . . . ?
N4 C9 C10 N3 -57.1(5) . . . . ?
C10 N3 C11 C12 -57.0(4) . . . . ?
C8 N3 C11 C12 -174.5(3) . . . . ?
C9 N4 C12 C11 -54.0(5) . . . . ?
Cd N4 C12 C11 178.1(3) 1_565 . . . ?
N3 C11 C12 N4 57.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N3 0.85 1.95 2.795(4) 171.4 .

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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 1510439'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;

#
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength =    0.5526 
RESPONSE: Weakly diffracting crystal resulting in relatively poor data and 
appears to be responsible for the low theta value.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H19 Cl2 N4 Zn, C12 H18 Cl7 N4 O Zn2, 2H2O'
_chemical_formula_sum            'C24 H41 Cl7 N8 O2 Zn3'
_chemical_formula_weight         917.91

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.246(5)
_cell_length_b                   8.486(5)
_cell_length_c                   14.876(5)
_cell_angle_alpha                106.014(5)
_cell_angle_beta                 97.668(5)
_cell_angle_gamma                103.406(5)
_cell_volume                     951.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1794
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      2.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9161
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         23.124
_diffrn_reflns_theta_full        23.124
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2370
_reflns_number_gt                2077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 1999)'

_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)+(0.0888P)²+1.8625P] 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         2370
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44283(7) 0.35014(8) 0.12415(5) 0.0418(3) Uani 1 1 d . . . . .
Zn2 Zn 1.01844(17) 0.66065(18) 0.47335(10) 0.0511(4) Uani 0.5 1 d . . P . .
Cl1 Cl 0.44351(18) 0.16831(18) 0.21021(11) 0.0506(4) Uani 1 1 d . . . . .
Cl2 Cl 0.67447(18) 0.40630(19) 0.06260(11) 0.0507(4) Uani 1 1 d . . . . .
N1 N 0.2680(6) 0.1639(6) -0.0107(3) 0.0443(12) Uani 1 1 d . . . . .
N2 N 0.2214(6) 0.4235(6) 0.1196(4) 0.0442(12) Uani 1 1 d . . . . .
N3 N 0.5201(6) 0.6267(6) 0.2550(3) 0.0448(12) Uani 1 1 d . . . . .
N4 N 0.8185(7) 0.6879(8) 0.4018(4) 0.0646(15) Uani 1 1 d . . . . .
H4A H 0.9039 0.6550 0.4269 0.078 Uiso 1 1 calc R U . . .
H4B H 0.8241 0.7917 0.4393 0.078 Uiso 0.5 1 calc R U P . .
C1 C 0.2949(8) 0.0353(8) -0.0755(4) 0.0463(14) Uani 1 1 d . . . . .
H1 H 0.4016 0.0160 -0.0676 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1698(8) -0.0718(8) -0.1548(5) 0.0537(16) Uani 1 1 d . . . . .
H2 H 0.1921 -0.1616 -0.1988 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0125(8) -0.0424(9) -0.1670(5) 0.0585(17) Uani 1 1 d . . . . .
H3 H -0.0733 -0.1121 -0.2196 0.070 Uiso 1 1 calc R U . . .
C4 C -0.0163(7) 0.0906(8) -0.1008(5) 0.0511(16) Uani 1 1 d . . . . .
H4 H -0.1219 0.1123 -0.1080 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1133(7) 0.1925(8) -0.0229(4) 0.0447(14) Uani 1 1 d . . . . .
C6 C 0.0962(7) 0.3360(8) 0.0503(4) 0.0467(15) Uani 1 1 d . . . . .
H6 H -0.0063 0.3645 0.0469 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2143(8) 0.5729(8) 0.1927(5) 0.0550(17) Uani 1 1 d . . . . .
H7A H 0.1842 0.5426 0.2478 0.066 Uiso 1 1 calc R U . . .
H7B H 0.1287 0.6209 0.1684 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3864(9) 0.7005(8) 0.2207(5) 0.0579(17) Uani 1 1 d . . . . .
H8A H 0.4124 0.7349 0.1660 0.070 Uiso 1 1 calc R U . . .
H8B H 0.3856 0.8012 0.2709 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5080(8) 0.6180(8) 0.3506(4) 0.0535(16) Uani 1 1 d . . . . .
H9A H 0.4014 0.5359 0.3466 0.064 Uiso 1 1 calc R U . . .
H9B H 0.5065 0.7288 0.3910 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6539(8) 0.5670(9) 0.3961(5) 0.0587(17) Uani 1 1 d . . . . .
H10A H 0.6417 0.5657 0.4599 0.070 Uiso 1 1 calc R U . . .
H10B H 0.6514 0.4527 0.3586 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8339(8) 0.6928(10) 0.3046(5) 0.0650(19) Uani 1 1 d . . . . .
H11A H 0.8346 0.5810 0.2650 0.078 Uiso 1 1 calc R U . . .
H11B H 0.9407 0.7741 0.3081 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6888(9) 0.7431(8) 0.2605(5) 0.0608(18) Uani 1 1 d . . . . .
H12A H 0.6941 0.8584 0.2978 0.073 Uiso 1 1 calc R U . . .
H12B H 0.7003 0.7435 0.1965 0.073 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9541(3) 0.6019(3) 0.61357(12) 0.0780(6) Uani 1 1 d . . . . .
Cl4 Cl 1.2304(5) 0.8908(5) 0.4857(4) 0.0930(15) Uani 0.5 1 d . . P . .
O1W O 0.5613(17) 0.8427(17) 0.5880(7) 0.103(4) Uani 0.5 1 d . . P . .
H11W H 0.5436 0.8170 0.6378 0.154 Uiso 0.5 1 d . U P . .
H12W H 0.5844 0.9507 0.6021 0.154 Uiso 0.5 1 d . U P . .
O2W O 0.8341(18) 0.986(3) 0.5282(11) 0.156(9) Uani 0.5 1 d . . P A 2
H21W H 0.9282 0.9962 0.5691 0.235 Uiso 0.5 1 d . U P B 2
H22W H 0.7620 0.8974 0.5358 0.235 Uiso 0.5 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.060(5) . ?
Zn1 Cl2 2.2360(18) . ?
Zn1 N1 2.241(5) . ?
Zn1 Cl1 2.2610(18) . ?
Zn1 N3 2.481(5) . ?
Zn2 N4 1.937(6) . ?
Zn2 Cl4 2.244(5) . ?
Zn2 Cl3 2.326(3) 2_766 ?
Zn2 Cl3 2.372(3) . ?
Zn2 Zn2 3.005(3) 2_766 ?
N1 C1 1.326(8) . ?
N1 C5 1.351(7) . ?
N2 C6 1.272(8) . ?
N2 C7 1.444(8) . ?
N3 C9 1.459(8) . ?
N3 C12 1.486(8) . ?
N3 C8 1.488(8) . ?
N4 C10 1.475(8) . ?
N4 C11 1.479(9) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C1 C2 1.390(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.442(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.493(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Cl3 Zn2 2.326(3) 2_766 ?
Cl4 O2W 1.33(2) 2_776 ?
O1W H11W 0.8500 . ?
O1W H12W 0.8500 . ?
O2W Cl4 1.33(2) 2_776 ?
O2W H21W 0.8905 . ?
O2W H22W 0.8868 . ?

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 Zn1 Cl2 134.75(14) . . ?
N2 Zn1 N1 75.75(19) . . ?
Cl2 Zn1 N1 97.01(13) . . ?
N2 Zn1 Cl1 110.73(14) . . ?
Cl2 Zn1 Cl1 114.52(6) . . ?
N1 Zn1 Cl1 97.93(13) . . ?
N2 Zn1 N3 75.76(18) . . ?
Cl2 Zn1 N3 96.61(12) . . ?
N1 Zn1 N3 150.12(17) . . ?
Cl1 Zn1 N3 100.38(12) . . ?
N4 Zn2 Cl4 105.0(2) . . ?
N4 Zn2 Cl3 105.45(19) . 2_766 ?
Cl4 Zn2 Cl3 115.98(15) . 2_766 ?
N4 Zn2 Cl3 109.32(18) . . ?
Cl4 Zn2 Cl3 119.82(16) . . ?
Cl3 Zn2 Cl3 100.49(8) 2_766 . ?
N4 Zn2 Zn2 117.86(19) . 2_766 ?
Cl4 Zn2 Zn2 137.03(16) . 2_766 ?
Cl3 Zn2 Zn2 50.93(7) 2_766 2_766 ?
Cl3 Zn2 Zn2 49.56(7) . 2_766 ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Zn1 129.9(4) . . ?
C5 N1 Zn1 111.6(4) . . ?
C6 N2 C7 122.4(5) . . ?
C6 N2 Zn1 118.0(4) . . ?
C7 N2 Zn1 119.6(4) . . ?
C9 N3 C12 108.8(5) . . ?
C9 N3 C8 109.4(5) . . ?
C12 N3 C8 107.7(5) . . ?
C9 N3 Zn1 116.6(4) . . ?
C12 N3 Zn1 114.2(4) . . ?
C8 N3 Zn1 99.4(3) . . ?
C10 N4 C11 109.2(5) . . ?
C10 N4 Zn2 116.2(4) . . ?
C11 N4 Zn2 113.7(4) . . ?
C10 N4 H4A 109.8 . . ?
C11 N4 H4A 109.8 . . ?
C10 N4 H4B 109.8 . . ?
C11 N4 H4B 109.8 . . ?
Zn2 N4 H4B 97.3 . . ?
H4A N4 H4B 108.3 . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.6(6) . . ?
N1 C5 C6 114.7(5) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 C5 119.9(5) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N2 C7 C8 107.9(5) . . ?
N2 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N2 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N3 C8 C7 110.8(5) . . ?
N3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C10 112.7(5) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 C9 110.4(6) . . ?
N4 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N4 C11 C12 110.4(6) . . ?
N4 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 112.7(5) . . ?
N3 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
Zn2 Cl3 Zn2 79.51(8) 2_766 . ?
O2W Cl4 Zn2 109.8(6) 2_776 . ?
H11W O1W H12W 107.7 . . ?
Cl4 O2W H21W 128.0 2_776 . ?
Cl4 O2W H22W 116.4 2_776 . ?
H21W O2W H22W 101.1 . . ?

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
C5 N1 C1 C2 -0.6(8) . . . . ?
Zn1 N1 C1 C2 178.4(4) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C1 N1 C5 C4 0.3(8) . . . . ?
Zn1 N1 C5 C4 -178.8(4) . . . . ?
C1 N1 C5 C6 -179.3(5) . . . . ?
Zn1 N1 C5 C6 1.5(6) . . . . ?
C3 C4 C5 N1 0.0(9) . . . . ?
C3 C4 C5 C6 179.6(5) . . . . ?
C7 N2 C6 C5 177.2(5) . . . . ?
Zn1 N2 C6 C5 -1.3(7) . . . . ?
N1 C5 C6 N2 -0.3(8) . . . . ?
C4 C5 C6 N2 -179.9(5) . . . . ?
C6 N2 C7 C8 -143.8(6) . . . . ?
Zn1 N2 C7 C8 34.6(6) . . . . ?
C9 N3 C8 C7 -74.4(6) . . . . ?
C12 N3 C8 C7 167.5(5) . . . . ?
Zn1 N3 C8 C7 48.2(5) . . . . ?
N2 C7 C8 N3 -57.9(6) . . . . ?
C12 N3 C9 C10 -54.8(7) . . . . ?
C8 N3 C9 C10 -172.2(5) . . . . ?
Zn1 N3 C9 C10 76.0(6) . . . . ?
C11 N4 C10 C9 -57.6(8) . . . . ?
Zn2 N4 C10 C9 172.1(4) . . . . ?
N3 C9 C10 N4 57.8(7) . . . . ?
C10 N4 C11 C12 57.9(7) . . . . ?
Zn2 N4 C11 C12 -170.5(4) . . . . ?
C9 N3 C12 C11 55.1(7) . . . . ?
C8 N3 C12 C11 173.6(5) . . . . ?
Zn1 N3 C12 C11 -77.1(6) . . . . ?
N4 C11 C12 N3 -57.7(7) . . . . ?

_refine_diff_density_max         1.276
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.098

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1510441'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 Cl2 Hg N5 O'
_chemical_formula_sum            'C18 H21 Cl2 Hg N5 O'
_chemical_formula_weight         594.89

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'
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'
O O 0.0106 0.0060 '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                   8.5501(12)
_cell_length_b                   19.785(3)
_cell_length_c                   12.1626(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.534(2)
_cell_angle_gamma                90
_cell_volume                     2056.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2269
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      23.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    7.761
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14543
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         26.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3950
_reflns_number_gt                2816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 1999)'

_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)+(0.0262P)²+2.9270P] 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         3950
_refine_ls_number_parameters     244
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.49181(3) 0.21367(2) 0.34393(2) 0.05413(10) Uani 1 1 d . . . . .
Cl1 Cl 0.6581(2) 0.20378(9) 0.50403(16) 0.0772(6) Uani 1 1 d . . . . .
Cl2 Cl 0.25690(18) 0.28465(9) 0.33725(15) 0.0629(4) Uani 1 1 d . . . . .
N1 N 0.3953(6) 0.0894(3) 0.3520(4) 0.0539(13) Uani 1 1 d . . . . .
N2 N 0.4951(5) 0.1621(3) 0.1762(4) 0.0507(13) Uani 1 1 d . . . . .
N3 N 0.6627(5) 0.2902(2) 0.2130(4) 0.0490(12) Uani 1 1 d . . . . .
N4 N 0.7040(6) 0.4175(3) 0.3198(5) 0.0631(15) Uani 1 1 d . . . . .
C1 C 0.3501(8) 0.0512(4) 0.4356(6) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.3420 0.0711 0.5045 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3147(8) -0.0168(4) 0.4246(8) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.2851 -0.0419 0.4852 0.094 Uiso 1 1 calc R U . . .
C3 C 0.3236(8) -0.0463(4) 0.3242(8) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.3007 -0.0920 0.3150 0.092 Uiso 1 1 calc R U . . .
C4 C 0.3671(7) -0.0077(3) 0.2364(7) 0.0664(19) Uani 1 1 d . . . . .
H4 H 0.3727 -0.0266 0.1666 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4021(7) 0.0595(3) 0.2530(6) 0.0531(16) Uani 1 1 d . . . . .
C6 C 0.4524(7) 0.1020(3) 0.1614(5) 0.0550(16) Uani 1 1 d . . . . .
H6 H 0.4525 0.0840 0.0907 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5459(8) 0.2038(3) 0.0851(5) 0.0637(18) Uani 1 1 d . . . . .
H7A H 0.4626 0.2344 0.0623 0.076 Uiso 1 1 calc R U . . .
H7B H 0.5705 0.1753 0.0230 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6895(8) 0.2439(4) 0.1211(6) 0.0639(18) Uani 1 1 d . . . . .
H8A H 0.7722 0.2126 0.1425 0.077 Uiso 1 1 calc R U . . .
H8B H 0.7254 0.2698 0.0590 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5773(7) 0.3506(3) 0.1761(6) 0.0610(18) Uani 1 1 d . . . . .
H9A H 0.4759 0.3374 0.1456 0.073 Uiso 1 1 calc R U . . .
H9B H 0.6347 0.3726 0.1184 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5551(7) 0.3993(3) 0.2681(6) 0.0647(19) Uani 1 1 d . . . . .
H10A H 0.5035 0.4396 0.2401 0.078 Uiso 1 1 calc R U . . .
H10B H 0.4884 0.3790 0.3224 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7971(7) 0.3594(3) 0.3534(6) 0.0614(18) Uani 1 1 d . . . . .
H11A H 0.7471 0.3365 0.4135 0.074 Uiso 1 1 calc R U . . .
H11B H 0.8996 0.3744 0.3793 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8148(7) 0.3115(3) 0.2599(6) 0.0587(17) Uani 1 1 d . . . . .
H12A H 0.8749 0.3330 0.2032 0.070 Uiso 1 1 calc R U . . .
H12B H 0.8723 0.2720 0.2855 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7317(7) 0.4774(3) 0.3677(6) 0.0578(17) Uani 1 1 d . . . . .
C14 C 0.6360(7) 0.5358(3) 0.3305(7) 0.0597(18) Uani 1 1 d . . . . .
N5 N 0.6296(8) 0.5475(3) 0.2238(6) 0.091(2) Uani 1 1 d . . . . .
C16 C 0.5448(12) 0.6021(6) 0.1876(10) 0.116(3) Uani 1 1 d . U . . .
H16 H 0.5399 0.6131 0.1132 0.139 Uiso 1 1 calc R U . . .
C17 C 0.4679(11) 0.6400(5) 0.2615(12) 0.109(3) Uani 1 1 d . U . . .
H17 H 0.4060 0.6755 0.2352 0.130 Uiso 1 1 calc R U . . .
C18 C 0.4754(11) 0.6300(6) 0.3654(11) 0.115(3) Uani 1 1 d . U . . .
H18 H 0.4222 0.6578 0.4134 0.138 Uiso 1 1 calc R U . . .
C19 C 0.5661(9) 0.5758(4) 0.4044(9) 0.095(3) Uani 1 1 d . . . . .
H19 H 0.5779 0.5675 0.4795 0.114 Uiso 1 1 calc R U . . .
O1 O 0.8333(6) 0.4859(2) 0.4378(4) 0.0813(15) 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 N2 2.281(5) . ?
Hg Cl1 2.3883(17) . ?
Hg Cl2 2.4504(16) . ?
Hg N1 2.597(5) . ?
Hg N3 2.662(5) . ?
N1 C1 1.333(8) . ?
N1 C5 1.344(7) . ?
N2 C6 1.255(8) . ?
N2 C7 1.458(8) . ?
N3 C9 1.464(7) . ?
N3 C12 1.467(7) . ?
N3 C8 1.469(8) . ?
N4 C13 1.339(8) . ?
N4 C11 1.450(7) . ?
N4 C10 1.451(7) . ?
C1 C2 1.384(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.470(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.516(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.493(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.491(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O1 1.212(7) . ?
C13 C14 1.478(9) . ?
C14 N5 1.319(9) . ?
C14 C19 1.349(10) . ?
N5 C16 1.368(11) . ?
C16 C17 1.355(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.278(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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 Hg Cl1 132.15(13) . . ?
N2 Hg Cl2 104.85(13) . . ?
Cl1 Hg Cl2 122.92(7) . . ?
N2 Hg N1 67.75(18) . . ?
Cl1 Hg N1 94.28(12) . . ?
Cl2 Hg N1 106.45(12) . . ?
N2 Hg N3 72.54(17) . . ?
Cl1 Hg N3 102.11(11) . . ?
Cl2 Hg N3 96.70(11) . . ?
N1 Hg N3 137.84(16) . . ?
C1 N1 C5 117.1(6) . . ?
C1 N1 Hg 131.6(5) . . ?
C5 N1 Hg 111.2(4) . . ?
C6 N2 C7 121.2(6) . . ?
C6 N2 Hg 122.8(5) . . ?
C7 N2 Hg 116.0(4) . . ?
C9 N3 C12 108.4(5) . . ?
C9 N3 C8 111.2(5) . . ?
C12 N3 C8 108.7(5) . . ?
C9 N3 Hg 111.8(4) . . ?
C12 N3 Hg 115.2(4) . . ?
C8 N3 Hg 101.5(4) . . ?
C13 N4 C11 119.3(5) . . ?
C13 N4 C10 123.5(5) . . ?
C11 N4 C10 113.2(5) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.8(7) . . ?
N1 C5 C6 116.6(6) . . ?
C4 C5 C6 120.6(6) . . ?
N2 C6 C5 121.5(6) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N2 C7 C8 109.4(5) . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C7 113.9(5) . . ?
N3 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N3 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 C10 111.6(5) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C9 110.9(5) . . ?
N4 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C12 110.9(5) . . ?
N4 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 111.8(5) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 N4 122.9(6) . . ?
O1 C13 C14 119.1(6) . . ?
N4 C13 C14 117.9(6) . . ?
N5 C14 C19 123.0(8) . . ?
N5 C14 C13 116.5(7) . . ?
C19 C14 C13 120.4(8) . . ?
C14 N5 C16 117.6(8) . . ?
C17 C16 N5 119.1(10) . . ?
C17 C16 H16 120.5 . . ?
N5 C16 H16 120.5 . . ?
C18 C17 C16 123.9(11) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C17 C18 C19 117.9(10) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C14 C19 C18 118.3(10) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.112

