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

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

data_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1487516'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H2 Hg1 N5'
_chemical_formula_sum            'C H2 Hg N5'
_chemical_formula_weight         284.67

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   5.0952(10)
_cell_length_b                   13.021(3)
_cell_length_c                   6.8264(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.26(3)
_cell_angle_gamma                90.00
_cell_volume                     436.92(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       lamellar
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    35.074
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.087
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         None
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  None
_diffrn_standards_decay_%        None
_diffrn_reflns_number            3420
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.54
_reflns_number_total             1006
_reflns_number_gt                965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0932P)²+4.6243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1006
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.51265(10) 0.90339(3) 0.01383(8) 0.0313(3) Uani 1 1 d . . .
N1 N 0.186(2) 0.6362(8) -0.2028(17) 0.028(2) Uani 1 1 d . . .
H1A H 0.3542 0.6388 -0.1353 0.034 Uiso 1 1 calc R . .
H1B H 0.1105 0.5779 -0.2407 0.034 Uiso 1 1 calc R . .
N2 N 0.1356(19) 0.8169(7) -0.1993(16) 0.0255(19) Uani 1 1 d . . .
N3 N -0.072(2) 0.8809(8) -0.2844(18) 0.031(2) Uani 1 1 d . . .
N4 N -0.282(2) 0.8267(8) -0.3803(16) 0.033(2) Uani 1 1 d . . .
N5 N -0.216(2) 0.7271(7) -0.3587(17) 0.029(2) Uani 1 1 d . . .
C1 C 0.045(2) 0.7210(9) -0.2480(17) 0.026(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0331(5) 0.0183(4) 0.0416(5) 0.00165(14) 0.0080(3) 0.00051(14)
N1 0.021(5) 0.022(5) 0.040(5) -0.003(4) 0.004(4) 0.003(4)
N2 0.021(4) 0.021(4) 0.035(5) -0.003(4) 0.008(4) -0.006(4)
N3 0.025(5) 0.023(5) 0.041(6) -0.004(4) 0.003(4) 0.001(4)
N4 0.035(5) 0.027(5) 0.035(5) 0.003(4) 0.008(4) 0.004(4)
N5 0.023(5) 0.027(5) 0.037(5) -0.006(4) 0.008(4) 0.001(4)
C1 0.018(5) 0.027(5) 0.033(5) -0.006(4) 0.008(4) 0.001(4)

_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 N5 2.218(10) 4_676 ?
Hg1 N2 2.368(10) . ?
Hg1 Hg1 2.5236(10) 3_675 ?
N1 C1 1.308(15) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C1 1.342(14) . ?
N2 N3 1.351(16) . ?
N3 N4 1.305(15) . ?
N4 N5 1.338(14) . ?
N5 C1 1.350(15) . ?
N5 Hg1 2.218(10) 4_475 ?

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 Hg1 N2 101.4(3) 4_676 . ?
N5 Hg1 Hg1 143.8(3) 4_676 3_675 ?
N2 Hg1 Hg1 114.3(2) . 3_675 ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 N3 106.8(10) . . ?
C1 N2 Hg1 139.9(8) . . ?
N3 N2 Hg1 112.8(8) . . ?
N4 N3 N2 109.1(10) . . ?
N3 N4 N5 108.7(10) . . ?
N4 N5 C1 107.5(9) . . ?
N4 N5 Hg1 126.0(8) . 4_475 ?
C1 N5 Hg1 126.5(8) . 4_475 ?
N1 C1 N2 126.5(10) . . ?
N1 C1 N5 125.5(10) . . ?
N2 C1 N5 107.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         4.059
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.638
####################################################################### 
# 
# 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_compoud-2
_database_code_depnum_ccdc_archive 'CCDC 1487517'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H2 Cl Hg N5'
_chemical_formula_sum            'C H2 Cl Hg N5'
_chemical_formula_weight         320.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   8.1233(13)
_cell_length_b                   6.9274(11)
_cell_length_c                   8.7456(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.122(2)
_cell_angle_gamma                90.00
_cell_volume                     491.41(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    31.736
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_T_max  0.006
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_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 APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2831
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             859
_reflns_number_gt                826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond K.Brandenburg, 1999)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.5389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0130(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         859
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.92905(3) 0.23761(4) 0.34224(3) 0.0205(2) Uani 1 1 d . . .
Cl1 Cl 0.82753(16) -0.1486(2) 0.38501(15) 0.0216(4) Uani 1 1 d . . .
N1 N 1.0172(7) 0.2886(7) -0.0567(6) 0.0201(11) Uani 1 1 d . . .
H1A H 1.0422 0.3132 -0.1490 0.024 Uiso 1 1 calc R . .
H1B H 0.9218 0.3201 -0.0266 0.024 Uiso 1 1 calc R . .
N2 N 1.2775(5) 0.1461(7) 0.0067(5) 0.0149(10) Uani 1 1 d . . .
N3 N 1.3449(5) 0.0540(7) 0.1348(5) 0.0173(10) Uani 1 1 d . . .
N4 N 1.2380(5) 0.0549(7) 0.2392(4) 0.0196(10) Uani 1 1 d . . .
N5 N 1.0995(5) 0.1480(7) 0.1838(5) 0.0161(10) Uani 1 1 d . . .
C1 C 1.1259(8) 0.2019(8) 0.0394(7) 0.0154(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0188(3) 0.0242(2) 0.0197(3) -0.00388(8) 0.01197(16) -0.00007(8)
Cl1 0.0211(7) 0.0238(8) 0.0205(7) -0.0009(6) 0.0056(6) -0.0024(6)
N1 0.012(3) 0.034(3) 0.015(3) 0.003(2) 0.007(2) 0.010(2)
N2 0.014(2) 0.015(2) 0.016(2) 0.0016(19) 0.0079(18) -0.0018(19)
N3 0.014(2) 0.021(3) 0.018(2) -0.0007(19) 0.0051(17) 0.001(2)
N4 0.018(3) 0.025(2) 0.016(2) 0.0016(19) 0.0015(19) 0.002(2)
N5 0.015(2) 0.019(3) 0.015(2) -0.0019(19) 0.0090(18) 0.001(2)
C1 0.018(3) 0.009(2) 0.020(3) -0.002(3) 0.005(3) 0.001(3)

_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 N2 2.104(4) 4_566 ?
Hg1 N5 2.105(4) . ?
Hg1 Cl1 2.8305(15) . ?
Hg1 Cl1 2.9093(13) 2_655 ?
Cl1 Hg1 2.9093(13) 2_645 ?
N1 C1 1.329(8) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C1 1.336(7) . ?
N2 N3 1.376(6) . ?
N2 Hg1 2.104(4) 4_665 ?
N3 N4 1.293(5) . ?
N4 N5 1.363(6) . ?
N5 C1 1.345(7) . ?

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 Hg1 N5 173.34(17) 4_566 . ?
N2 Hg1 Cl1 94.94(13) 4_566 . ?
N5 Hg1 Cl1 90.87(14) . . ?
N2 Hg1 Cl1 86.52(12) 4_566 2_655 ?
N5 Hg1 Cl1 95.89(13) . 2_655 ?
Cl1 Hg1 Cl1 98.24(3) . 2_655 ?
Hg1 Cl1 Hg1 111.65(5) . 2_645 ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 N3 106.9(4) . . ?
C1 N2 Hg1 128.0(4) . 4_665 ?
N3 N2 Hg1 120.8(3) . 4_665 ?
N4 N3 N2 108.6(4) . . ?
N3 N4 N5 109.0(4) . . ?
C1 N5 N4 107.1(4) . . ?
C1 N5 Hg1 132.9(4) . . ?
N4 N5 Hg1 117.8(3) . . ?
N1 C1 N2 125.7(5) . . ?
N1 C1 N5 125.7(6) . . ?
N2 C1 N5 108.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.264
####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1487518'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H2 Cl Hg N5'
_chemical_formula_sum            'C H2 Cl Hg N5'
_chemical_formula_weight         320.12

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   5.8459(13)
_cell_length_b                   6.9731(15)
_cell_length_c                   6.1725(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.270(2)
_cell_angle_gamma                90.00
_cell_volume                     250.92(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_absorpt_coefficient_mu    31.077
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_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 APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1444
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         24.95
_reflns_number_total             819
_reflns_number_gt                754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond K.Brandenburg, 1999)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+22.5606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), 354 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_number_reflns         819
_refine_ls_number_parameters     56
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.130
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.27088(16) -0.0121 0.08713(14) 0.0279(6) Uani 1 1 d . . .
Cl1 Cl -0.2155(12) 0.0884(12) 0.0615(13) 0.0277(17) Uani 1 1 d . . .
N1 N 0.280(4) 0.095(3) -0.231(4) 0.016(5) Uiso 1 1 d . . .
N2 N 0.475(5) 0.185(4) -0.290(5) 0.033(7) Uani 1 1 d . . .
N3 N 0.476(6) 0.187(4) -0.503(6) 0.032(8) Uani 1 1 d . . .
N4 N 0.287(4) 0.093(3) -0.587(4) 0.018(5) Uiso 1 1 d . . .
N5 N -0.040(5) -0.040(6) -0.423(5) 0.045(8) Uiso 1 1 d . . .
H5A H -0.1163 -0.0629 -0.5449 0.054 Uiso 1 1 calc R . .
H5B H -0.0975 -0.0679 -0.3030 0.054 Uiso 1 1 calc R . .
C1 C 0.161(4) 0.037(3) -0.421(5) 0.016(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0325(8) 0.0393(8) 0.0116(7) -0.0006(8) 0.0006(4) -0.0005(10)
Cl1 0.027(4) 0.025(4) 0.030(4) 0.002(3) -0.009(3) -0.002(3)
N2 0.046(18) 0.019(13) 0.033(17) -0.002(12) 0.004(13) 0.015(11)
N3 0.036(17) 0.04(2) 0.019(13) -0.001(18) 0.004(12) 0.002(16)

_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 N1 2.10(2) . ?
Hg1 N4 2.14(2) 1_556 ?
Hg1 Cl1 2.922(8) . ?
Hg1 Cl1 2.943(8) 2_545 ?
Cl1 Hg1 2.943(8) 2 ?
N1 N2 1.38(4) . ?
N1 C1 1.38(4) . ?
N2 N3 1.31(5) . ?
N3 N4 1.36(4) . ?
N4 C1 1.36(4) . ?
N4 Hg1 2.14(2) 1_554 ?
N5 C1 1.29(4) . ?

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
N1 Hg1 N4 139.0(9) . 1_556 ?
N1 Hg1 Cl1 87.5(6) . . ?
N4 Hg1 Cl1 86.7(7) 1_556 . ?
N1 Hg1 Cl1 93.2(6) . 2_545 ?
N4 Hg1 Cl1 127.9(7) 1_556 2_545 ?
Cl1 Hg1 Cl1 97.25(18) . 2_545 ?
Hg1 Cl1 Hg1 109.1(2) . 2 ?
N2 N1 C1 106(2) . . ?
N2 N1 Hg1 119.5(19) . . ?
C1 N1 Hg1 130.1(18) . . ?
N3 N2 N1 110(3) . . ?
N2 N3 N4 108(3) . . ?
N3 N4 C1 109(2) . . ?
N3 N4 Hg1 120(2) . 1_554 ?
C1 N4 Hg1 128.4(18) . 1_554 ?
N5 C1 N4 131(3) . . ?
N5 C1 N1 122(3) . . ?
N4 C1 N1 107(2) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         4.267
_refine_diff_density_min         -3.088
_refine_diff_density_rms         0.544
####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1487519'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H6 Hg N6 O2'
_chemical_formula_sum            'C7 H6 Hg N6 O2'
_chemical_formula_weight         406.77

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmma

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

_cell_length_a                   7.2488(10)
_cell_length_b                   6.2654(8)
_cell_length_c                   10.1326(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     460.19(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    16.718
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_T_max  0.087
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_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 APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2508
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         24.99
_reflns_number_total             485
_reflns_number_gt                483
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond K.Brandenburg, 1999)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+1.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         485
_refine_ls_number_parameters     75
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.2500 0.5000 0.86855(4) 0.0246(4) Uani 1 4 d S . .
N1 N 0.321(2) 0.181(2) 0.8539(10) 0.022(3) Uani 0.50 1 d PU . .
N2 N 0.500(2) 0.101(3) 0.8474(15) 0.031(3) Uani 0.50 1 d PU . .
N3 N 0.024(4) 0.0000 0.850(2) 0.039(5) Uani 0.50 2 d SPU . .
H3A H -0.0377 -0.1243 0.8454 0.046 Uiso 0.25 1 d PR . .
H3B H -0.0380 0.1243 0.8514 0.046 Uiso 0.25 1 d PR . .
C1 C 0.208(3) 0.0000 0.8545(17) 0.029(5) Uani 0.50 2 d SPU . .
O1 O 0.615(2) 0.592(3) 0.8827(8) 0.030(3) Uani 0.50 1 d PU . .
N4 N 0.7500 0.5000 0.3986(14) 0.033(3) Uani 1 4 d SU . .
C2 C 0.7500 0.5000 0.8241(15) 0.022(3) Uani 1 4 d SU . .
C3 C 0.7500 0.5000 0.6750(15) 0.026(3) Uani 1 4 d SU . .
C4 C 0.684(2) 0.683(3) 0.6053(14) 0.030(3) Uani 0.50 1 d PU . .
H4A H 0.6372 0.8071 0.6498 0.036 Uiso 0.50 1 d PR . .
C5 C 0.6944(18) 0.665(3) 0.4691(13) 0.037(3) Uani 0.50 1 d PU . .
H5A H 0.6551 0.7889 0.4206 0.044 Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0336(5) 0.0133(5) 0.0269(5) 0.000 0.000 0.000
N1 0.026(4) 0.014(4) 0.024(4) 0.005(3) 0.001(3) -0.004(3)
N2 0.029(4) 0.027(5) 0.037(4) 0.001(4) 0.005(4) 0.001(4)
N3 0.035(9) 0.036(10) 0.044(8) 0.000 -0.008(7) 0.000
C1 0.031(11) 0.033(9) 0.021(6) 0.000 -0.005(6) 0.000
O1 0.026(5) 0.038(7) 0.027(4) -0.003(4) 0.006(3) 0.005(5)
N4 0.031(7) 0.042(8) 0.027(5) 0.000 0.000 0.000
C2 0.013(5) 0.027(7) 0.025(6) 0.000 0.000 0.000
C3 0.031(6) 0.028(6) 0.021(6) 0.000 0.000 0.000
C4 0.029(6) 0.035(7) 0.027(5) 0.002(6) 0.000(5) 0.004(5)
C5 0.040(7) 0.046(7) 0.024(6) 0.003(5) -0.003(4) 0.006(5)

_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 N1 2.071(15) 7_655 ?
Hg1 N1 2.071(15) 8_565 ?
Hg1 N1 2.071(15) . ?
Hg1 N1 2.071(15) 2_565 ?
Hg1 O1 2.713(15) . ?
N1 N1 1.04(3) 7_655 ?
N1 C1 1.153(16) 2 ?
N1 N2 1.39(2) . ?
N1 C1 1.40(2) . ?
N1 N3 1.59(3) 2 ?
N2 N3 0.657(19) 2 ?
N2 N2 1.26(4) 8 ?
N2 C1 1.64(3) 2 ?
N3 N2 0.657(19) 2 ?
N3 N2 0.657(19) 7_655 ?
N3 C1 1.34(4) . ?
N3 N1 1.59(3) 7_655 ?
N3 N1 1.59(3) 2 ?
N3 C1 1.94(4) 2 ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
C1 C1 0.60(5) 2 ?
C1 N1 1.153(16) 2 ?
C1 N1 1.153(16) 7_655 ?
C1 N1 1.40(2) 8 ?
C1 N2 1.64(3) 2 ?
C1 N2 1.64(3) 7_655 ?
C1 N3 1.94(4) 2 ?
O1 O1 1.16(3) 8_565 ?
O1 C2 1.281(16) . ?
N4 C5 1.322(16) 7_755 ?
N4 C5 1.322(16) . ?
N4 C5 1.322(16) 8_565 ?
N4 C5 1.322(16) 2_665 ?
C2 O1 1.281(16) 7_755 ?
C2 O1 1.281(16) 8_565 ?
C2 O1 1.281(16) 2_665 ?
C2 C3 1.51(2) . ?
C3 C4 1.43(2) 8_565 ?
C3 C4 1.43(2) 7_755 ?
C3 C4 1.43(2) 2_665 ?
C3 C4 1.43(2) . ?
C4 C4 0.95(3) 7_755 ?
C4 C5 1.387(19) . ?
C4 C5 1.64(2) 7_755 ?
C4 H4A 0.9600 . ?
C5 C5 0.81(3) 7_755 ?
C5 C4 1.64(2) 7_755 ?
C5 H5A 0.9598 . ?

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
N1 Hg1 N1 171.8(6) 7_655 8_565 ?
N1 Hg1 N1 29.0(8) 7_655 . ?
N1 Hg1 N1 149.8(8) 8_565 . ?
N1 Hg1 N1 149.8(8) 7_655 2_565 ?
N1 Hg1 N1 29.0(8) 8_565 2_565 ?
N1 Hg1 N1 171.8(6) . 2_565 ?
N1 Hg1 O1 117.0(5) 7_655 . ?
N1 Hg1 O1 63.5(5) 8_565 . ?
N1 Hg1 O1 88.0(5) . . ?
N1 Hg1 O1 92.4(5) 2_565 . ?
N1 N1 C1 79.2(14) 7_655 2 ?
N1 N1 N2 158.7(10) 7_655 . ?
C1 N1 N2 79.7(16) 2 . ?
N1 N1 C1 54.1(10) 7_655 . ?
C1 N1 C1 25.0(19) 2 . ?
N2 N1 C1 104.7(14) . . ?
N1 N1 N3 134.6(10) 7_655 2 ?
C1 N1 N3 55.5(15) 2 2 ?
N2 N1 N3 24.3(10) . 2 ?
C1 N1 N3 80.5(13) . 2 ?
N1 N1 Hg1 75.5(4) 7_655 . ?
C1 N1 Hg1 154.3(16) 2 . ?
N2 N1 Hg1 125.7(12) . . ?
C1 N1 Hg1 129.5(12) . . ?
N3 N1 Hg1 149.8(12) 2 . ?
N3 N2 N2 16(3) 2 8 ?
N3 N2 N1 95(3) 2 . ?
N2 N2 N1 111.1(10) 8 . ?
N3 N2 C1 52(3) 2 2 ?
N2 N2 C1 67.4(7) 8 2 ?
N1 N2 C1 43.7(8) . 2 ?
N2 N3 N2 148(7) 2 7_655 ?
N2 N3 C1 106(3) 2 . ?
N2 N3 C1 106(3) 7_655 . ?
N2 N3 N1 151(4) 2 7_655 ?
N2 N3 N1 61(3) 7_655 7_655 ?
C1 N3 N1 45.3(10) . 7_655 ?
N2 N3 N1 61(3) 2 2 ?
N2 N3 N1 151(4) 7_655 2 ?
C1 N3 N1 45.3(10) . 2 ?
N1 N3 N1 90.7(19) 7_655 2 ?
N2 N3 C1 106(3) 2 2 ?
N2 N3 C1 106(3) 7_655 2 ?
C1 N3 C1 0.6(4) . 2 ?
N1 N3 C1 45.3(10) 7_655 2 ?
N1 N3 C1 45.3(10) 2 2 ?
N2 N3 H3A 14.1 2 . ?
N2 N3 H3A 134.0 7_655 . ?
C1 N3 H3A 120.0 . . ?
N1 N3 H3A 165.2 7_655 . ?
N1 N3 H3A 74.7 2 . ?
C1 N3 H3A 120.0 2 . ?
N2 N3 H3B 134.1 2 . ?
N2 N3 H3B 14.6 7_655 . ?
C1 N3 H3B 120.0 . . ?
N1 N3 H3B 74.7 7_655 . ?
N1 N3 H3B 165.3 2 . ?
C1 N3 H3B 120.0 2 . ?
H3A N3 H3B 120.0 . . ?
C1 C1 N1 100.8(14) 2 2 ?
C1 C1 N1 100.8(14) 2 7_655 ?
N1 C1 N1 158(3) 2 7_655 ?
C1 C1 N3 178.1(14) 2 . ?
N1 C1 N3 79.1(13) 2 . ?
N1 C1 N3 79.1(13) 7_655 . ?
C1 C1 N1 54.1(10) 2 . ?
N1 C1 N1 155.0(19) 2 . ?
N1 C1 N1 46.7(14) 7_655 . ?
N3 C1 N1 125.8(10) . . ?
C1 C1 N1 54.1(10) 2 8 ?
N1 C1 N1 46.7(14) 2 8 ?
N1 C1 N1 155.0(19) 7_655 8 ?
N3 C1 N1 125.8(10) . 8 ?
N1 C1 N1 108.2(19) . 8 ?
C1 C1 N2 157.2(7) 2 2 ?
N1 C1 N2 56.5(13) 2 2 ?
N1 C1 N2 101.8(17) 7_655 2 ?
N3 C1 N2 22.6(7) . 2 ?
N1 C1 N2 148.4(14) . 2 ?
N1 C1 N2 103.2(10) 8 2 ?
C1 C1 N2 157.2(7) 2 7_655 ?
N1 C1 N2 101.8(17) 2 7_655 ?
N1 C1 N2 56.5(13) 7_655 7_655 ?
N3 C1 N2 22.6(7) . 7_655 ?
N1 C1 N2 103.2(10) . 7_655 ?
N1 C1 N2 148.4(14) 8 7_655 ?
N2 C1 N2 45.2(15) 2 7_655 ?
C1 C1 N3 1.3(9) 2 2 ?
N1 C1 N3 100.8(13) 2 2 ?
N1 C1 N3 100.8(13) 7_655 2 ?
N3 C1 N3 177(2) . 2 ?
N1 C1 N3 54.1(10) . 2 ?
N1 C1 N3 54.1(10) 8 2 ?
N2 C1 N3 157.1(8) 2 2 ?
N2 C1 N3 157.1(8) 7_655 2 ?
O1 O1 C2 63.2(7) 8_565 . ?
O1 O1 Hg1 77.7(4) 8_565 . ?
C2 O1 Hg1 128.6(9) . . ?
C5 N4 C5 35.5(12) 7_755 . ?
C5 N4 C5 114.6(16) 7_755 8_565 ?
C5 N4 C5 103.3(15) . 8_565 ?
C5 N4 C5 103.3(15) 7_755 2_665 ?
C5 N4 C5 114.6(16) . 2_665 ?
C5 N4 C5 35.5(12) 8_565 2_665 ?
O1 C2 O1 124.7(15) 7_755 8_565 ?
O1 C2 O1 53.6(15) 7_755 2_665 ?
O1 C2 O1 99.4(15) 8_565 2_665 ?
O1 C2 O1 99.4(15) 7_755 . ?
O1 C2 O1 53.6(15) 8_565 . ?
O1 C2 O1 124.7(15) 2_665 . ?
O1 C2 C3 117.6(8) 7_755 . ?
O1 C2 C3 117.6(8) 8_565 . ?
O1 C2 C3 117.6(8) 2_665 . ?
O1 C2 C3 117.6(8) . . ?
C4 C3 C4 120.8(17) 8_565 7_755 ?
C4 C3 C4 38.9(14) 8_565 2_665 ?
C4 C3 C4 106.9(17) 7_755 2_665 ?
C4 C3 C4 106.9(17) 8_565 . ?
C4 C3 C4 38.9(14) 7_755 . ?
C4 C3 C4 120.8(17) 2_665 . ?
C4 C3 C2 119.6(9) 8_565 . ?
C4 C3 C2 119.6(9) 7_755 . ?
C4 C3 C2 119.6(9) 2_665 . ?
C4 C3 C2 119.6(9) . . ?
C4 C4 C5 87.0(9) 7_755 . ?
C4 C4 C3 70.6(7) 7_755 . ?
C5 C4 C3 114.2(16) . . ?
C4 C4 C5 57.6(8) 7_755 7_755 ?
C5 C4 C5 29.4(10) . 7_755 ?
C3 C4 C5 100.5(13) . 7_755 ?
C4 C4 H4A 110.9 7_755 . ?
C5 C4 H4A 123.4 . . ?
C3 C4 H4A 122.4 . . ?
C5 C4 H4A 129.9 7_755 . ?
C5 C5 N4 72.3(6) 7_755 . ?
C5 C5 C4 93.0(9) 7_755 . ?
N4 C5 C4 128.1(16) . . ?
C5 C5 C4 57.6(8) 7_755 7_755 ?
N4 C5 C4 110.2(13) . 7_755 ?
C4 C5 C4 35.4(13) . 7_755 ?
C5 C5 H5A 107.3 7_755 . ?
N4 C5 H5A 116.5 . . ?
C4 C5 H5A 115.4 . . ?
C4 C5 H5A 122.3 7_755 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.374
