# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx1
_database_code_depnum_ccdc_archive 'CCDC 1960520'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cl2 Hg N2 O4'
_chemical_formula_sum            'C32 H22 Cl2 Hg N2 O4'
_chemical_formula_weight         770.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.9080(3)
_cell_length_b                   12.6688(4)
_cell_length_c                   14.1413(4)
_cell_angle_alpha                81.825(3)
_cell_angle_beta                 85.712(3)
_cell_angle_gamma                89.731(3)
_cell_volume                     1398.40(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12119
_cell_measurement_theta_min      3.4910
_cell_measurement_theta_max      75.9230

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0400
_exptl_absorpt_coefficient_mu    11.976
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1872
_exptl_absorpt_correction_T_max  0.2800
_exptl_absorpt_correction_T_ave  0.2365
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            22011
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         74.100
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5619
_reflns_number_gt                5240
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.0430P)²+2.5842P] 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         5619
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Hg1 Hg 0.16538(2) 0.26019(2) 0.46893(2) 0.03934(8) Uani 1 1 d . . . . .
C24 C -0.5207(7) 0.7564(5) 0.4026(3) 0.0481(12) Uani 1 1 d . . . . .
H24 H -0.561873 0.734575 0.467268 0.058 Uiso 1 1 calc R U . . .
Cl2 Cl 0.22788(14) 0.08066(8) 0.45199(9) 0.0458(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24483(16) 0.44049(9) 0.43588(10) 0.0510(3) Uani 1 1 d . . . . .
O2A O -0.0129(4) -0.0592(2) 0.7785(2) 0.0378(7) Uani 1 1 d . . . . .
O3 O -0.4976(4) 0.4839(3) 0.2145(3) 0.0437(7) Uani 1 1 d . . . . .
O4A O -0.2432(4) 0.5460(2) 0.2472(2) 0.0352(6) Uani 1 1 d . . . . .
C2 C -0.1613(6) -0.2260(4) 0.8001(3) 0.0374(9) Uani 1 1 d . . . . .
H2 H -0.251373 -0.192793 0.766314 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0867(6) 0.1214(4) 0.7657(3) 0.0360(9) Uani 1 1 d . . . . .
N2 N -0.1054(5) 0.2682(3) 0.3972(3) 0.0356(8) Uani 1 1 d . . . . .
C29 C -0.1604(5) 0.3603(3) 0.3516(3) 0.0337(8) Uani 1 1 d . . . . .
H29 H -0.094073 0.422950 0.350119 0.040 Uiso 1 1 calc R U . . .
C28 C -0.3112(6) 0.3680(3) 0.3061(3) 0.0347(9) Uani 1 1 d . . . . .
C1 C -0.0271(6) -0.1672(3) 0.8174(3) 0.0345(9) Uani 1 1 d . . . . .
C31 C -0.3543(6) 0.1818(4) 0.3577(3) 0.0392(10) Uani 1 1 d . . . . .
H31 H -0.419363 0.118340 0.361266 0.047 Uiso 1 1 calc R U . . .
C32 C -0.4120(6) 0.2769(4) 0.3117(3) 0.0369(9) Uani 1 1 d . . . . .
H32 H -0.518332 0.280362 0.284384 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0036(6) 0.1391(4) 0.6759(3) 0.0365(9) Uani 1 1 d . . . . .
H13 H 0.056823 0.080460 0.651030 0.044 Uiso 1 1 calc R U . . .
C17 C -0.2810(6) 0.6488(3) 0.2012(3) 0.0348(9) Uani 1 1 d . . . . .
C20 C -0.3328(6) 0.8555(4) 0.1175(3) 0.0384(9) Uani 1 1 d . . . . .
H20 H -0.352195 0.925973 0.087341 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0355(6) -0.3839(3) 0.8807(3) 0.0379(9) Uani 1 1 d . . . . .
H4 H -0.038983 -0.458553 0.901453 0.045 Uiso 1 1 calc R U . . .
N1 N 0.0173(5) 0.2358(3) 0.6241(3) 0.0365(8) Uani 1 1 d . . . . .
C30 C -0.2001(6) 0.1798(3) 0.3987(3) 0.0360(9) Uani 1 1 d . . . . .
H30 H -0.159861 0.113665 0.428915 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1092(5) -0.2118(3) 0.8678(3) 0.0325(8) Uani 1 1 d . . . . .
O1 O -0.2049(6) -0.0108(3) 0.8896(3) 0.0602(11) Uani 1 1 d . . . . .
C21 C -0.3983(6) 0.8233(3) 0.2142(3) 0.0346(9) Uani 1 1 d . . . . .
C5 C 0.1052(5) -0.3235(3) 0.9004(3) 0.0335(8) Uani 1 1 d . . . . .
C6 C 0.2431(6) -0.3687(4) 0.9499(3) 0.0403(10) Uani 1 1 d . . . . .
H6 H 0.242272 -0.442895 0.972802 0.048 Uiso 1 1 calc R U . . .
C26 C -0.3727(5) 0.7165(3) 0.2565(3) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.2500(6) -0.1503(4) 0.8849(3) 0.0410(10) Uani 1 1 d . . . . .
H9 H 0.253221 -0.075783 0.863340 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0587(6) 0.3174(4) 0.6598(4) 0.0403(10) Uani 1 1 d . . . . .
H14 H -0.047985 0.386367 0.623240 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3822(7) -0.1978(4) 0.9325(4) 0.0474(11) Uani 1 1 d . . . . .
H8 H 0.476865 -0.156225 0.942944 0.057 Uiso 1 1 calc R U . . .
C23 C -0.5439(7) 0.8605(5) 0.3619(4) 0.0517(13) Uani 1 1 d . . . . .
H23 H -0.602160 0.908948 0.398095 0.062 Uiso 1 1 calc R U . . .
C3 C -0.1668(6) -0.3367(4) 0.8323(3) 0.0385(9) Uani 1 1 d . . . . .
H3 H -0.260661 -0.378305 0.820563 0.046 Uiso 1 1 calc R U . . .
C19 C -0.2426(6) 0.7863(4) 0.0678(3) 0.0378(9) Uani 1 1 d . . . . .
H19 H -0.197682 0.809583 0.004098 0.045 Uiso 1 1 calc R U . . .
C27 C -0.3657(6) 0.4695(3) 0.2514(3) 0.0352(9) Uani 1 1 d . . . . .
C22 C -0.4836(6) 0.8936(4) 0.2701(4) 0.0462(11) Uani 1 1 d . . . . .
H22 H -0.499242 0.965707 0.242955 0.055 Uiso 1 1 calc R U . . .
C18 C -0.2159(6) 0.6809(4) 0.1103(3) 0.0398(9) Uani 1 1 d . . . . .
H18 H -0.152895 0.632907 0.075715 0.048 Uiso 1 1 calc R U . . .
C11 C -0.1105(6) 0.0124(4) 0.8194(3) 0.0383(9) Uani 1 1 d . . . . .
C15 C -0.1528(7) 0.3066(4) 0.7477(4) 0.0442(10) Uani 1 1 d . . . . .
H15 H -0.207568 0.366265 0.769900 0.053 Uiso 1 1 calc R U . . .
C25 C -0.4390(6) 0.6830(4) 0.3518(3) 0.0399(9) Uani 1 1 d . . . . .
H25 H -0.427407 0.611136 0.380529 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3773(6) -0.3076(4) 0.9655(4) 0.0469(11) Uani 1 1 d . . . . .
H7 H 0.468276 -0.339848 0.999061 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1645(7) 0.2072(4) 0.8017(3) 0.0426(10) Uani 1 1 d . . . . .
H16 H -0.225201 0.197512 0.862910 0.051 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 2.3445(11) . ?
Hg1 Cl2 2.3667(11) . ?
Hg1 N1 2.389(4) . ?
Hg1 N2 2.432(4) . ?
C24 C23 1.378(9) . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
O2A C11 1.352(6) . ?
O2A C1 1.402(5) . ?
O3 C27 1.203(6) . ?
O4A C27 1.365(5) . ?
O4A C17 1.412(5) . ?
C2 C1 1.357(7) . ?
C2 C3 1.411(7) . ?
C2 H2 0.9500 . ?
C12 C16 1.387(7) . ?
C12 C13 1.399(6) . ?
C12 C11 1.484(6) . ?
N2 C29 1.338(6) . ?
N2 C30 1.347(6) . ?
C29 C28 1.394(6) . ?
C29 H29 0.9500 . ?
C28 C32 1.395(6) . ?
C28 C27 1.483(6) . ?
C1 C10 1.409(6) . ?
C31 C32 1.378(7) . ?
C31 C30 1.387(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C13 N1 1.336(6) . ?
C13 H13 0.9500 . ?
C17 C18 1.356(6) . ?
C17 C26 1.405(6) . ?
C20 C19 1.365(7) . ?
C20 C21 1.430(6) . ?
C20 H20 0.9500 . ?
C4 C3 1.374(7) . ?
C4 C5 1.420(7) . ?
C4 H4 0.9500 . ?
N1 C14 1.335(6) . ?
C30 H30 0.9500 . ?
C10 C9 1.417(7) . ?
C10 C5 1.424(6) . ?
O1 C11 1.199(6) . ?
C21 C22 1.410(6) . ?
C21 C26 1.419(6) . ?
C5 C6 1.414(7) . ?
C6 C7 1.365(7) . ?
C6 H6 0.9500 . ?
C26 C25 1.417(6) . ?
C9 C8 1.375(7) . ?
C9 H9 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C8 C7 1.403(8) . ?
C8 H8 0.9500 . ?
C23 C22 1.358(8) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C19 C18 1.406(7) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C7 H7 0.9500 . ?
C16 H16 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 Cl2 148.46(4) . . ?
Cl1 Hg1 N1 106.63(10) . . ?
Cl2 Hg1 N1 100.06(9) . . ?
Cl1 Hg1 N2 99.79(9) . . ?
Cl2 Hg1 N2 96.97(9) . . ?
N1 Hg1 N2 89.32(12) . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C11 O2A C1 118.7(3) . . ?
C27 O4A C17 116.8(3) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C16 C12 C13 118.8(4) . . ?
C16 C12 C11 119.8(4) . . ?
C13 C12 C11 121.3(4) . . ?
C29 N2 C30 118.3(4) . . ?
C29 N2 Hg1 120.5(3) . . ?
C30 N2 Hg1 121.1(3) . . ?
N2 C29 C28 122.6(4) . . ?
N2 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C28 C32 118.6(4) . . ?
C29 C28 C27 121.8(4) . . ?
C32 C28 C27 119.6(4) . . ?
C2 C1 O2A 120.3(4) . . ?
C2 C1 C10 122.6(4) . . ?
O2A C1 C10 116.9(4) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C28 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
C28 C32 H32 120.6 . . ?
N1 C13 C12 122.1(4) . . ?
N1 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C18 C17 C26 123.1(4) . . ?
C18 C17 O4A 119.6(4) . . ?
C26 C17 O4A 117.1(4) . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C14 N1 C13 118.3(4) . . ?
C14 N1 Hg1 121.0(3) . . ?
C13 N1 Hg1 120.6(3) . . ?
N2 C30 C31 122.4(4) . . ?
N2 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C1 C10 C9 122.5(4) . . ?
C1 C10 C5 118.0(4) . . ?
C9 C10 C5 119.5(4) . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 C20 122.9(4) . . ?
C26 C21 C20 118.5(4) . . ?
C6 C5 C4 123.4(4) . . ?
C6 C5 C10 118.1(4) . . ?
C4 C5 C10 118.5(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C17 C26 C25 123.0(4) . . ?
C17 C26 C21 117.9(4) . . ?
C25 C26 C21 119.1(4) . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N1 C14 C15 123.3(4) . . ?
N1 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O3 C27 O4A 123.8(4) . . ?
O3 C27 C28 125.7(4) . . ?
O4A C27 C28 110.4(4) . . ?
C23 C22 C21 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
O1 C11 O2A 123.6(4) . . ?
O1 C11 C12 125.0(4) . . ?
O2A C11 C12 111.4(4) . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C15 C16 C12 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C12 C16 H16 120.4 . . ?

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
C30 N2 C29 C28 0.2(6) . . . . ?
Hg1 N2 C29 C28 177.3(3) . . . . ?
N2 C29 C28 C32 2.7(6) . . . . ?
N2 C29 C28 C27 -176.7(4) . . . . ?
C3 C2 C1 O2A 174.3(4) . . . . ?
C3 C2 C1 C10 -0.7(7) . . . . ?
C11 O2A C1 C2 76.7(5) . . . . ?
C11 O2A C1 C10 -108.0(5) . . . . ?
C30 C31 C32 C28 1.4(6) . . . . ?
C29 C28 C32 C31 -3.4(6) . . . . ?
C27 C28 C32 C31 176.0(4) . . . . ?
C16 C12 C13 N1 0.1(7) . . . . ?
C11 C12 C13 N1 175.8(4) . . . . ?
C27 O4A C17 C18 -101.5(5) . . . . ?
C27 O4A C17 C26 84.4(5) . . . . ?
C12 C13 N1 C14 -0.2(7) . . . . ?
C12 C13 N1 Hg1 -178.0(3) . . . . ?
C29 N2 C30 C31 -2.3(6) . . . . ?
Hg1 N2 C30 C31 -179.4(3) . . . . ?
C32 C31 C30 N2 1.5(6) . . . . ?
C2 C1 C10 C9 179.3(4) . . . . ?
O2A C1 C10 C9 4.2(6) . . . . ?
C2 C1 C10 C5 0.8(6) . . . . ?
O2A C1 C10 C5 -174.3(3) . . . . ?
C19 C20 C21 C22 176.3(5) . . . . ?
C19 C20 C21 C26 -2.2(7) . . . . ?
C3 C4 C5 C6 -180.0(4) . . . . ?
C3 C4 C5 C10 -0.7(6) . . . . ?
C1 C10 C5 C6 179.1(4) . . . . ?
C9 C10 C5 C6 0.6(6) . . . . ?
C1 C10 C5 C4 -0.2(6) . . . . ?
C9 C10 C5 C4 -178.7(4) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
C10 C5 C6 C7 -0.6(6) . . . . ?
C18 C17 C26 C25 -179.2(5) . . . . ?
O4A C17 C26 C25 -5.4(6) . . . . ?
C18 C17 C26 C21 0.4(7) . . . . ?
O4A C17 C26 C21 174.2(4) . . . . ?
C22 C21 C26 C17 -177.3(4) . . . . ?
C20 C21 C26 C17 1.2(6) . . . . ?
C22 C21 C26 C25 2.3(6) . . . . ?
C20 C21 C26 C25 -179.1(4) . . . . ?
C1 C10 C9 C8 -178.4(4) . . . . ?
C5 C10 C9 C8 0.0(6) . . . . ?
C13 N1 C14 C15 -0.7(7) . . . . ?
Hg1 N1 C14 C15 177.0(4) . . . . ?
C10 C9 C8 C7 -0.8(7) . . . . ?
C25 C24 C23 C22 -1.0(8) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C21 C20 C19 C18 1.5(7) . . . . ?
C17 O4A C27 O3 3.8(6) . . . . ?
C17 O4A C27 C28 -177.0(3) . . . . ?
C29 C28 C27 O3 -176.0(4) . . . . ?
C32 C28 C27 O3 4.7(7) . . . . ?
C29 C28 C27 O4A 4.9(5) . . . . ?
C32 C28 C27 O4A -174.5(4) . . . . ?
C24 C23 C22 C21 0.7(8) . . . . ?
C26 C21 C22 C23 -1.4(7) . . . . ?
C20 C21 C22 C23 -179.8(5) . . . . ?
C26 C17 C18 C19 -1.1(7) . . . . ?
O4A C17 C18 C19 -174.8(4) . . . . ?
C20 C19 C18 C17 0.1(7) . . . . ?
C1 O2A C11 O1 2.8(7) . . . . ?
C1 O2A C11 C12 -176.6(4) . . . . ?
C16 C12 C11 O1 6.5(8) . . . . ?
C13 C12 C11 O1 -169.1(5) . . . . ?
C16 C12 C11 O2A -174.1(4) . . . . ?
C13 C12 C11 O2A 10.3(6) . . . . ?
N1 C14 C15 C16 1.7(8) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C17 C26 C25 C24 176.9(5) . . . . ?
C21 C26 C25 C24 -2.7(7) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C9 C8 C7 C6 0.8(8) . . . . ?
C14 C15 C16 C12 -1.8(7) . . . . ?
C13 C12 C16 C15 0.9(7) . . . . ?
C11 C12 C16 C15 -174.8(5) . . . . ?

_refine_diff_density_max         1.061
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_shelx7
_database_code_depnum_ccdc_archive 'CCDC 1960526'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cl2 Hg N4 O4'
_chemical_formula_sum            'C30 H20 Cl2 Hg N4 O4'
_chemical_formula_weight         771.99

# start Validation Reply Form
_vrf_PLAT972_shelx7              
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Hg1            -2.94 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
_vrf_PLAT973_shelx7              
;
PROBLEM: Check Calcd Positive Resid. Density on       Hg1       1.90 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
# end Validation Reply Form

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

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

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

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

_cell_length_a                   7.777(6)
_cell_length_b                   12.712(10)
_cell_length_c                   14.892(12)
_cell_angle_alpha                106.966(11)
_cell_angle_beta                 92.424(10)
_cell_angle_gamma                96.714(8)
_cell_volume                     1393.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5064
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      33.6

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.757
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.392
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1871
_exptl_absorpt_correction_T_max  0.2168
_exptl_absorpt_correction_T_ave  0.2018
_exptl_crystal_size_rad          0.2000
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            15695
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6864
_reflns_number_gt                6011
_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       
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction        
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    '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)+(0.0431P)²+0.8759P] 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         6864
_refine_ls_number_parameters     479
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.063
_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
N3 N 0.4280(8) 0.7740(5) 0.1012(4) 0.0367(12) Uani 1 1 d . . . . .
N1 N 0.5617(8) 0.6863(5) -0.1258(4) 0.0385(12) Uani 1 1 d . . . . .
N4 N 0.1093(9) 0.8008(5) 0.1795(5) 0.0455(14) Uani 1 1 d . . . . .
N2 N 0.4080(10) 0.6135(6) -0.3103(5) 0.0514(16) Uani 1 1 d . . . . .
C14 C 0.4622(10) 0.5891(6) -0.1603(5) 0.0448(16) Uani 1 1 d . . . . .
H14 H 0.444104 0.542136 -0.121292 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3840(11) 0.5539(7) -0.2511(6) 0.0491(18) Uani 1 1 d . . . . .
H15 H 0.310676 0.484729 -0.271677 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5114(11) 0.7130(6) -0.2778(5) 0.0444(16) Uani 1 1 d . . . . .
C13 C 0.5863(10) 0.7489(6) -0.1857(5) 0.0418(15) Uani 1 1 d . . . . .
H13 H 0.656615 0.819137 -0.163850 0.050 Uiso 1 1 calc R U . . .
O2A O 0.6399(8) 0.8775(5) -0.3003(4) 0.0492(13) Uani 1 1 d . . . . .
O1 O 0.4714(11) 0.7561(5) -0.4216(4) 0.076(2) Uani 1 1 d . . . . .
C11 C 0.5365(11) 0.7794(7) -0.3440(5) 0.0462(17) Uani 1 1 d . . . . .
C10 C 0.5248(9) 1.0259(6) -0.3415(4) 0.0343(13) Uani 1 1 d . . . . .
C1 C 0.6581(10) 0.9603(6) -0.3482(4) 0.0358(13) Uani 1 1 d . . . . .
C5 C 0.5429(10) 1.1113(6) -0.3839(4) 0.0365(14) Uani 1 1 d . . . . .
C2 C 0.8041(11) 0.9756(6) -0.3909(5) 0.0459(17) Uani 1 1 d . . . . .
H2 H 0.893403 0.930375 -0.392076 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3763(10) 1.0116(8) -0.2920(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.363252 0.953339 -0.263750 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6958(10) 1.1283(6) -0.4302(4) 0.0411(15) Uani 1 1 d . . . . .
H4 H 0.710578 1.186552 -0.458383 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8197(10) 1.0613(7) -0.4338(5) 0.0452(17) Uani 1 1 d . . . . .
H3 H 0.919911 1.072096 -0.466146 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2515(12) 1.0806(11) -0.2843(6) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.153990 1.071205 -0.249671 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2669(12) 1.1615(10) -0.3256(7) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.179182 1.208509 -0.320556 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4071(12) 1.1773(8) -0.3751(6) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.413205 1.234645 -0.404382 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1833(9) 0.8694(6) 0.1352(5) 0.0381(14) Uani 1 1 d . . . . .
H30 H 0.125320 0.929272 0.129654 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3419(10) 0.8567(6) 0.0969(5) 0.0398(14) Uani 1 1 d . . . . .
H29 H 0.389991 0.908497 0.066831 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3572(11) 0.7044(6) 0.1467(6) 0.0478(18) Uani 1 1 d . . . . .
H28 H 0.416033 0.644904 0.152234 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1994(11) 0.7185(7) 0.1855(6) 0.053(2) Uani 1 1 d . . . . .
Hg1 Hg 0.71924(3) 0.75481(2) 0.03457(2) 0.03937(11) Uani 1 1 d . . . . .
Cl1 Cl 0.7747(3) 0.93792(16) 0.03150(14) 0.0509(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7640(3) 0.58323(18) 0.04766(17) 0.0601(5) Uani 1 1 d . . . . .
C20 C 0.0443(11) 0.3315(7) 0.3186(6) 0.0514(17) Uani 1 1 d . U . . .
O4A O 0.2544(11) 0.5887(7) 0.2682(6) 0.043(2) Uani 0.601(11) 1 d . U P A 1
O3A O -0.006(3) 0.6510(17) 0.2852(9) 0.044(3) Uani 0.601(11) 1 d . U P A 1
C26A C 0.1368(19) 0.6542(12) 0.2561(10) 0.041(3) Uani 0.601(11) 1 d . U P A 1
C24A C 0.034(2) 0.3855(16) 0.1724(11) 0.047(3) Uani 0.601(11) 1 d . U P A 1
H24A H 0.060478 0.432917 0.134610 0.056 Uiso 0.601(11) 1 calc R U P A 1
C25A C 0.0959(15) 0.4131(14) 0.2726(11) 0.034(3) Uani 0.601(11) 1 d . U P A 1
C23A C -0.071(3) 0.279(2) 0.1383(12) 0.056(5) Uani 0.601(11) 1 d . U P A 1
H23A H -0.120295 0.258882 0.075194 0.067 Uiso 0.601(11) 1 calc R U P A 1
C22A C -0.105(3) 0.2106(17) 0.1821(18) 0.074(5) Uani 0.601(11) 1 d . U P A 1
H22A H -0.169587 0.140379 0.150650 0.089 Uiso 0.601(11) 1 calc R U P A 1
C21A C -0.048(3) 0.2359(14) 0.2764(14) 0.057(4) Uani 0.601(11) 1 d . U P A 1
H21A H -0.076404 0.184012 0.310078 0.069 Uiso 0.601(11) 1 calc R U P A 1
C19A C 0.111(2) 0.3641(15) 0.4152(13) 0.055(3) Uani 0.601(11) 1 d . U P A 1
H19A H 0.084157 0.314314 0.450886 0.066 Uiso 0.601(11) 1 calc R U P A 1
C18A C 0.212(3) 0.4619(19) 0.4584(16) 0.058(5) Uani 0.601(11) 1 d . U P A 1
H18A H 0.250839 0.477890 0.522915 0.070 Uiso 0.601(11) 1 calc R U P A 1
C17A C 0.260(2) 0.5410(12) 0.4114(11) 0.045(3) Uani 0.601(11) 1 d . U P A 1
H17A H 0.331642 0.609009 0.442594 0.054 Uiso 0.601(11) 1 calc R U P A 1
C16A C 0.2007(16) 0.5154(10) 0.3191(10) 0.037(3) Uani 0.601(11) 1 d . U P A 1
O4B O 0.1619(17) 0.5280(10) 0.1834(10) 0.046(4) Uani 0.399(11) 1 d . U P A 2
O3B O -0.028(5) 0.641(3) 0.2522(13) 0.049(6) Uani 0.399(11) 1 d . U P A 2
C26B C 0.087(3) 0.6246(18) 0.2113(15) 0.041(4) Uani 0.399(11) 1 d . U P A 2
C25B C 0.119(3) 0.431(3) 0.2985(19) 0.043(5) Uani 0.399(11) 1 d . U P A 2
C16B C 0.073(3) 0.4326(16) 0.2024(15) 0.040(5) Uani 0.399(11) 1 d . U P A 2
C17B C -0.016(3) 0.345(2) 0.1295(17) 0.045(5) Uani 0.399(11) 1 d . U P A 2
H17B H -0.034656 0.349220 0.067275 0.054 Uiso 0.399(11) 1 calc R U P A 2
C18B C -0.075(6) 0.249(3) 0.156(3) 0.069(9) Uani 0.399(11) 1 d . U P A 2
H18B H -0.126877 0.185566 0.107271 0.082 Uiso 0.399(11) 1 calc R U P A 2
C19B C -0.065(4) 0.241(2) 0.239(2) 0.047(5) Uani 0.399(11) 1 d . U P A 2
H19B H -0.124730 0.177764 0.251591 0.056 Uiso 0.399(11) 1 calc R U P A 2
C21B C 0.060(4) 0.317(2) 0.4063(18) 0.063(6) Uani 0.399(11) 1 d . U P A 2
H21B H 0.007152 0.251848 0.418279 0.075 Uiso 0.399(11) 1 calc R U P A 2
C22B C 0.157(4) 0.401(3) 0.476(2) 0.072(6) Uani 0.399(11) 1 d . U P A 2
H22B H 0.162344 0.395273 0.537782 0.087 Uiso 0.399(11) 1 calc R U P A 2
C23B C 0.246(5) 0.494(3) 0.460(2) 0.062(8) Uani 0.399(11) 1 d . U P A 2
H23B H 0.327487 0.543364 0.507688 0.075 Uiso 0.399(11) 1 calc R U P A 2
C24B C 0.216(3) 0.514(2) 0.373(2) 0.052(6) Uani 0.399(11) 1 d . U P A 2
H24B H 0.259989 0.582999 0.364431 0.062 Uiso 0.399(11) 1 calc R U P A 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
N3 C29 1.326(9) . ?
N3 C28 1.346(9) . ?
N3 Hg1 2.520(6) . ?
N1 C14 1.327(10) . ?
N1 C13 1.363(8) . ?
N1 Hg1 2.501(6) . ?
N4 C30 1.334(9) . ?
N4 C27 1.347(9) . ?
N2 C15 1.326(10) . ?
N2 C12 1.361(10) . ?
C14 C15 1.382(11) . ?
C12 C13 1.391(10) . ?
C12 C11 1.479(10) . ?
O2A C11 1.368(10) . ?
O2A C1 1.430(8) . ?
O1 C11 1.182(9) . ?
C10 C1 1.394(9) . ?
C10 C5 1.403(9) . ?
C10 C9 1.418(10) . ?
C1 C2 1.347(10) . ?
C5 C6 1.411(10) . ?
C5 C4 1.426(10) . ?
C2 C3 1.411(11) . ?
C9 C8 1.369(14) . ?
C4 C3 1.352(10) . ?
C8 C7 1.340(16) . ?
C7 C6 1.369(14) . ?
C30 C29 1.387(10) . ?
C28 C27 1.387(10) . ?
C27 C26B 1.54(2) . ?
C27 C26A 1.568(16) . ?
Hg1 Cl2 2.310(3) . ?
Hg1 Cl1 2.331(3) . ?
C20 C21A 1.304(19) . ?
C20 C21B 1.37(3) . ?
C20 C25A 1.43(2) . ?
C20 C19A 1.43(2) . ?
C20 C25B 1.45(4) . ?
C20 C19B 1.53(3) . ?
O4A C26A 1.347(16) . ?
O4A C16A 1.402(15) . ?
O3A C26A 1.21(2) . ?
C24A C23A 1.43(3) . ?
C24A C25A 1.47(2) . ?
C25A C16A 1.419(19) . ?
C23A C22A 1.24(3) . ?
C22A C21A 1.39(3) . ?
C19A C18A 1.35(3) . ?
C18A C17A 1.41(2) . ?
C17A C16A 1.363(18) . ?
O4B C26B 1.38(2) . ?
O4B C16B 1.43(2) . ?
O3B C26B 1.11(4) . ?
C25B C24B 1.40(3) . ?
C25B C16B 1.47(3) . ?
C16B C17B 1.39(3) . ?
C17B C18B 1.42(4) . ?
C18B C19B 1.27(4) . ?
C21B C22B 1.37(4) . ?
C22B C23B 1.38(4) . ?
C23B C24B 1.42(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
C29 N3 C28 117.1(6) . . ?
C29 N3 Hg1 121.2(5) . . ?
C28 N3 Hg1 121.7(5) . . ?
C14 N1 C13 116.3(6) . . ?
C14 N1 Hg1 124.9(4) . . ?
C13 N1 Hg1 118.7(5) . . ?
C30 N4 C27 115.6(6) . . ?
C15 N2 C12 117.3(7) . . ?
N1 C14 C15 122.2(7) . . ?
N2 C15 C14 122.1(7) . . ?
N2 C12 C13 120.2(7) . . ?
N2 C12 C11 117.0(7) . . ?
C13 C12 C11 122.8(7) . . ?
N1 C13 C12 121.8(7) . . ?
C11 O2A C1 118.2(6) . . ?
O1 C11 O2A 123.6(7) . . ?
O1 C11 C12 126.3(8) . . ?
O2A C11 C12 109.9(6) . . ?
C1 C10 C5 117.7(6) . . ?
C1 C10 C9 122.8(7) . . ?
C5 C10 C9 119.5(7) . . ?
C2 C1 C10 123.9(6) . . ?
C2 C1 O2A 119.5(6) . . ?
C10 C1 O2A 116.4(6) . . ?
C10 C5 C6 116.5(7) . . ?
C10 C5 C4 119.3(6) . . ?
C6 C5 C4 124.2(7) . . ?
C1 C2 C3 117.7(6) . . ?
C8 C9 C10 120.9(9) . . ?
C3 C4 C5 119.7(7) . . ?
C4 C3 C2 121.7(7) . . ?
C7 C8 C9 120.0(9) . . ?
C8 C7 C6 121.1(9) . . ?
C7 C6 C5 122.1(9) . . ?
N4 C30 C29 122.4(7) . . ?
N3 C29 C30 121.6(7) . . ?
N3 C28 C27 120.8(7) . . ?
N4 C27 C28 122.4(7) . . ?
N4 C27 C26B 112.7(10) . . ?
C28 C27 C26B 122.5(9) . . ?
N4 C27 C26A 116.1(8) . . ?
C28 C27 C26A 120.4(8) . . ?
Cl2 Hg1 Cl1 160.76(9) . . ?
Cl2 Hg1 N1 96.90(15) . . ?
Cl1 Hg1 N1 94.12(14) . . ?
Cl2 Hg1 N3 100.81(15) . . ?
Cl1 Hg1 N3 95.32(15) . . ?
N1 Hg1 N3 87.81(19) . . ?
C21A C20 C25A 123.8(12) . . ?
C21A C20 C19A 123.4(13) . . ?
C25A C20 C19A 112.7(11) . . ?
C21B C20 C25B 123.1(17) . . ?
C21B C20 C19B 118.8(17) . . ?
C25B C20 C19B 117.9(14) . . ?
C26A O4A C16A 115.0(10) . . ?
O3A C26A O4A 123.9(14) . . ?
O3A C26A C27 125.2(14) . . ?
O4A C26A C27 110.1(10) . . ?
C23A C24A C25A 112.6(16) . . ?
C16A C25A C20 122.9(14) . . ?
C16A C25A C24A 120.9(18) . . ?
C20 C25A C24A 116.2(14) . . ?
C22A C23A C24A 127.3(19) . . ?
C23A C22A C21A 121(2) . . ?
C20 C21A C22A 119.4(17) . . ?
C18A C19A C20 123.6(16) . . ?
C19A C18A C17A 122(2) . . ?
C16A C17A C18A 117.0(16) . . ?
C17A C16A O4A 118.9(12) . . ?
C17A C16A C25A 121.3(14) . . ?
O4A C16A C25A 119.7(14) . . ?
C26B O4B C16B 116.6(14) . . ?
O3B C26B O4B 129(2) . . ?
O3B C26B C27 121(2) . . ?
O4B C26B C27 109.8(13) . . ?
C24B C25B C20 117(3) . . ?
C24B C25B C16B 129(3) . . ?
C20 C25B C16B 114(2) . . ?
C17B C16B O4B 121(2) . . ?
C17B C16B C25B 127(2) . . ?
O4B C16B C25B 111(2) . . ?
C16B C17B C18B 114(2) . . ?
C19B C18B C17B 126(4) . . ?
C18B C19B C20 120(3) . . ?
C22B C21B C20 117(3) . . ?
C21B C22B C23B 124(3) . . ?
C22B C23B C24B 119(2) . . ?
C25B C24B C23B 120(3) . . ?

_refine_diff_density_max         1.698
_refine_diff_density_min         -2.920
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_shelx3
_database_code_depnum_ccdc_archive 'CCDC 1960522'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Hg I2 N2 O4'
_chemical_formula_sum            'C32 H22 Hg I2 N2 O4'
_chemical_formula_weight         952.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.03860(10)
_cell_length_b                   12.9412(2)
_cell_length_c                   28.5482(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.4680(10)
_cell_angle_gamma                90
_cell_volume                     2968.87(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17572
_cell_measurement_theta_min      3.7290
_cell_measurement_theta_max      75.7430

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    25.956
_shelx_estimated_absorpt_T_min   0.181
_shelx_estimated_absorpt_T_max   0.357
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.0386
_exptl_absorpt_correction_T_max  0.1341
_exptl_absorpt_correction_T_ave  0.0871
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            32603
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         76.060
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6097
_reflns_number_gt                5724
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.0757P)²+4.2402P] 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         6097
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
C1 C 0.7299(7) 0.8186(4) 0.4053(2) 0.0363(11) Uani 1 1 d . . . . .
C2 C 0.7979(8) 0.8072(5) 0.4491(2) 0.0424(12) Uani 1 1 d . . . . .
H2 H 0.856036 0.861317 0.463275 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7792(8) 0.7115(5) 0.4729(2) 0.0416(12) Uani 1 1 d . . . . .
H3 H 0.823584 0.703473 0.503094 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6966(8) 0.6316(5) 0.4517(2) 0.0416(12) Uani 1 1 d . . . . .
H4 H 0.686399 0.569141 0.467473 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6260(8) 0.6422(5) 0.4059(2) 0.0413(12) Uani 1 1 d . . . . .
C6 C 0.5425(8) 0.5603(5) 0.3824(2) 0.0468(13) Uani 1 1 d . . . . .
H6 H 0.529867 0.497410 0.397701 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4797(8) 0.5717(5) 0.3375(2) 0.0509(14) Uani 1 1 d . . . . .
H7 H 0.427339 0.516372 0.322456 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4946(9) 0.6675(5) 0.3141(2) 0.0502(15) Uani 1 1 d . . . . .
H8 H 0.451889 0.674962 0.283741 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5717(7) 0.7491(5) 0.3361(2) 0.0431(12) Uani 1 1 d . . . . .
H9 H 0.578091 0.812268 0.320644 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6417(7) 0.7392(4) 0.38176(19) 0.0374(11) Uani 1 1 d . . . . .
C11 C 0.6449(7) 0.9856(4) 0.38177(19) 0.0381(11) Uani 1 1 d . . . . .
C12 C 0.6924(7) 1.0749(4) 0.35339(19) 0.0373(11) Uani 1 1 d . . . . .
C13 C 0.8357(7) 1.0774(4) 0.32717(18) 0.0368(11) Uani 1 1 d . . . . .
H13 H 0.904123 1.019483 0.327374 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7825(7) 1.2426(5) 0.3018(2) 0.0407(11) Uani 1 1 d . . . . .
H14 H 0.813661 1.299872 0.284390 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6367(7) 1.2479(5) 0.3266(2) 0.0453(13) Uani 1 1 d . . . . .
H15 H 0.570799 1.306961 0.325728 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5924(8) 1.1630(5) 0.3527(2) 0.0438(13) Uani 1 1 d . . . . .
H16 H 0.495603 1.164537 0.369865 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9797(8) 0.7924(5) 0.0931(2) 0.0428(12) Uani 1 1 d . . . . .
C18 C 0.8518(8) 0.7296(5) 0.1039(2) 0.0457(13) Uani 1 1 d . . . . .
H18 H 0.767742 0.753385 0.122931 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8467(9) 0.6272(6) 0.0861(2) 0.0490(14) Uani 1 1 d . . . . .
H19 H 0.757919 0.584133 0.092906 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9739(8) 0.5918(5) 0.0587(2) 0.0425(12) Uani 1 1 d . . . . .
H20 H 0.971779 0.524236 0.047615 0.051 Uiso 1 1 calc R U . . .
C21 C 1.1072(8) 0.6577(4) 0.0475(2) 0.0391(11) Uani 1 1 d . . . . .
C22 C 1.2422(9) 0.6262(5) 0.0193(2) 0.0493(14) Uani 1 1 d . . . . .
H22 H 1.243540 0.559390 0.007353 0.059 Uiso 1 1 calc R U . . .
C23 C 1.3677(10) 0.6911(7) 0.0096(3) 0.0625(18) Uani 1 1 d . . . . .
H23 H 1.453267 0.668365 -0.009141 0.075 Uiso 1 1 calc R U . . .
C24 C 1.3720(10) 0.7900(7) 0.0269(3) 0.0612(18) Uani 1 1 d . . . . .
H24 H 1.461009 0.833018 0.020301 0.073 Uiso 1 1 calc R U . . .
C25 C 1.2458(10) 0.8256(5) 0.0538(3) 0.0543(16) Uani 1 1 d . . . . .
H25 H 1.249050 0.893151 0.064911 0.065 Uiso 1 1 calc R U . . .
C26 C 1.1101(8) 0.7610(5) 0.0649(2) 0.0432(12) Uani 1 1 d . . . . .
C27 C 0.9024(8) 0.9692(5) 0.0919(2) 0.0472(13) Uani 1 1 d . . . . .
C28 C 0.9240(8) 1.0687(5) 0.1176(2) 0.0439(12) Uani 1 1 d . . . . .
C29 C 1.0054(7) 1.0743(4) 0.1608(2) 0.0379(11) Uani 1 1 d . . . . .
H29 H 1.055672 1.015097 0.173028 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9427(7) 1.2464(4) 0.16714(19) 0.0369(10) Uani 1 1 d . . . . .
H30 H 0.948048 1.307538 0.184212 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8614(8) 1.2467(5) 0.1240(2) 0.0430(12) Uani 1 1 d . . . . .
H31 H 0.813777 1.307372 0.112409 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8507(9) 1.1576(5) 0.0981(2) 0.0479(14) Uani 1 1 d . . . . .
H32 H 0.797118 1.156180 0.068877 0.057 Uiso 1 1 calc R U . . .
O1 O 0.5182(6) 0.9783(3) 0.40353(16) 0.0476(10) Uani 1 1 d . . . . .
O2A O 0.7614(5) 0.9102(3) 0.38064(14) 0.0396(8) Uani 1 1 d . . . . .
O3 O 0.8177(8) 0.9573(4) 0.05703(18) 0.0686(15) Uani 1 1 d . . . . .
O4A O 0.9932(6) 0.8923(3) 0.11282(15) 0.0453(9) Uani 1 1 d . . . . .
N1 N 0.8799(6) 1.1593(4) 0.30163(16) 0.0383(10) Uani 1 1 d . . . . .
Hg1 Hg 1.14490(3) 1.16711(2) 0.26178(2) 0.03695(10) Uani 1 1 d . . . . .
I1 I 1.20684(4) 1.36922(3) 0.26921(2) 0.03802(11) Uani 1 1 d . . . . .
I2 I 1.29004(5) 0.98799(3) 0.28117(2) 0.04105(11) Uani 1 1 d . . . . .
N2 N 1.0142(6) 1.1615(3) 0.18544(16) 0.0371(9) 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
C1 C2 1.358(8) . ?
C1 O2A 1.406(7) . ?
C1 C10 1.410(8) . ?
C2 C3 1.423(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(9) . ?
C5 C10 1.438(8) . ?
C6 C7 1.374(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(8) . ?
C9 H9 0.9300 . ?
C11 O1 1.210(7) . ?
C11 O2A 1.354(7) . ?
C11 C12 1.468(8) . ?
C12 C13 1.390(8) . ?
C12 C16 1.395(8) . ?
C13 N1 1.339(7) . ?
C13 H13 0.9300 . ?
C14 N1 1.333(8) . ?
C14 C15 1.387(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.352(10) . ?
C17 C26 1.398(9) . ?
C17 O4A 1.414(7) . ?
C18 C19 1.419(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(9) . ?
C20 H20 0.9300 . ?
C21 C26 1.425(8) . ?
C21 C22 1.428(9) . ?
C22 C23 1.347(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.417(10) . ?
C25 H25 0.9300 . ?
C27 O3 1.202(8) . ?
C27 O4A 1.363(8) . ?
C27 C28 1.490(9) . ?
C28 C29 1.383(8) . ?
C28 C32 1.401(9) . ?
C29 N2 1.332(7) . ?
C29 H29 0.9300 . ?
C30 N2 1.339(7) . ?
C30 C31 1.381(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N1 Hg1 2.443(5) . ?
Hg1 N2 2.396(5) . ?
Hg1 I2 2.6472(4) . ?
Hg1 I1 2.6700(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
C2 C1 O2A 118.7(5) . . ?
C2 C1 C10 123.0(5) . . ?
O2A C1 C10 118.1(5) . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 122.5(6) . . ?
C6 C5 C10 118.2(6) . . ?
C4 C5 C10 119.2(5) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C1 C10 C9 123.9(6) . . ?
C1 C10 C5 117.2(5) . . ?
C9 C10 C5 119.0(6) . . ?
O1 C11 O2A 123.2(5) . . ?
O1 C11 C12 125.4(6) . . ?
O2A C11 C12 111.4(5) . . ?
C13 C12 C16 117.3(5) . . ?
C13 C12 C11 123.2(5) . . ?
C16 C12 C11 119.5(5) . . ?
N1 C13 C12 123.2(5) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N1 C14 C15 123.1(6) . . ?
N1 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 118.1(6) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C12 120.1(6) . . ?
C15 C16 H16 120.0 . . ?
C12 C16 H16 120.0 . . ?
C18 C17 C26 122.8(6) . . ?
C18 C17 O4A 120.7(6) . . ?
C26 C17 O4A 116.4(6) . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C26 119.6(6) . . ?
C20 C21 C22 123.2(6) . . ?
C26 C21 C22 117.3(6) . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.3(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.9(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C17 C26 C25 123.4(6) . . ?
C17 C26 C21 117.9(6) . . ?
C25 C26 C21 118.8(6) . . ?
O3 C27 O4A 123.7(6) . . ?
O3 C27 C28 125.1(6) . . ?
O4A C27 C28 111.1(5) . . ?
C29 C28 C32 119.7(6) . . ?
C29 C28 C27 122.1(6) . . ?
C32 C28 C27 118.1(6) . . ?
N2 C29 C28 122.2(5) . . ?
N2 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
N2 C30 C31 122.7(5) . . ?
N2 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C28 117.3(6) . . ?
C31 C32 H32 121.4 . . ?
C28 C32 H32 121.4 . . ?
C11 O2A C1 117.6(4) . . ?
C27 O4A C17 117.3(5) . . ?
C14 N1 C13 118.3(5) . . ?
C14 N1 Hg1 119.2(4) . . ?
C13 N1 Hg1 122.2(4) . . ?
N2 Hg1 N1 93.16(16) . . ?
N2 Hg1 I2 110.15(11) . . ?
N1 Hg1 I2 104.55(11) . . ?
N2 Hg1 I1 100.27(11) . . ?
N1 Hg1 I1 99.59(11) . . ?
I2 Hg1 I1 139.540(14) . . ?
C29 N2 C30 118.2(5) . . ?
C29 N2 Hg1 121.5(4) . . ?
C30 N2 Hg1 120.3(3) . . ?

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
O2A C1 C2 C3 -174.6(5) . . . . ?
C10 C1 C2 C3 -0.6(9) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 178.6(6) . . . . ?
C3 C4 C5 C10 -0.2(9) . . . . ?
C4 C5 C6 C7 -178.0(6) . . . . ?
C10 C5 C6 C7 0.9(9) . . . . ?
C5 C6 C7 C8 -1.4(10) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C7 C8 C9 C10 1.7(10) . . . . ?
C2 C1 C10 C9 -179.3(6) . . . . ?
O2A C1 C10 C9 -5.2(8) . . . . ?
C2 C1 C10 C5 -0.4(8) . . . . ?
O2A C1 C10 C5 173.6(5) . . . . ?
C8 C9 C10 C1 176.7(6) . . . . ?
C8 C9 C10 C5 -2.1(9) . . . . ?
C6 C5 C10 C1 -178.1(5) . . . . ?
C4 C5 C10 C1 0.8(8) . . . . ?
C6 C5 C10 C9 0.8(8) . . . . ?
C4 C5 C10 C9 179.7(5) . . . . ?
O1 C11 C12 C13 -176.7(6) . . . . ?
O2A C11 C12 C13 3.0(8) . . . . ?
O1 C11 C12 C16 4.3(9) . . . . ?
O2A C11 C12 C16 -176.0(5) . . . . ?
C16 C12 C13 N1 -0.3(8) . . . . ?
C11 C12 C13 N1 -179.3(5) . . . . ?
N1 C14 C15 C16 0.7(9) . . . . ?
C14 C15 C16 C12 -0.4(10) . . . . ?
C13 C12 C16 C15 0.2(9) . . . . ?
C11 C12 C16 C15 179.2(6) . . . . ?
C26 C17 C18 C19 -0.3(9) . . . . ?
O4A C17 C18 C19 -175.9(5) . . . . ?
C17 C18 C19 C20 1.4(10) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C19 C20 C21 C26 0.4(9) . . . . ?
C19 C20 C21 C22 -179.8(6) . . . . ?
C20 C21 C22 C23 -179.6(7) . . . . ?
C26 C21 C22 C23 0.3(10) . . . . ?
C21 C22 C23 C24 0.7(12) . . . . ?
C22 C23 C24 C25 -1.3(13) . . . . ?
C23 C24 C25 C26 1.0(12) . . . . ?
C18 C17 C26 C25 -179.2(6) . . . . ?
O4A C17 C26 C25 -3.5(9) . . . . ?
C18 C17 C26 C21 -0.7(9) . . . . ?
O4A C17 C26 C21 175.1(5) . . . . ?
C24 C25 C26 C17 178.5(7) . . . . ?
C24 C25 C26 C21 0.0(10) . . . . ?
C20 C21 C26 C17 0.6(8) . . . . ?
C22 C21 C26 C17 -179.2(6) . . . . ?
C20 C21 C26 C25 179.3(6) . . . . ?
C22 C21 C26 C25 -0.6(9) . . . . ?
O3 C27 C28 C29 171.3(7) . . . . ?
O4A C27 C28 C29 -9.4(9) . . . . ?
O3 C27 C28 C32 -5.1(11) . . . . ?
O4A C27 C28 C32 174.3(6) . . . . ?
C32 C28 C29 N2 1.4(10) . . . . ?
C27 C28 C29 N2 -174.9(6) . . . . ?
N2 C30 C31 C32 0.3(10) . . . . ?
C30 C31 C32 C28 0.4(10) . . . . ?
C29 C28 C32 C31 -1.2(10) . . . . ?
C27 C28 C32 C31 175.2(6) . . . . ?
O1 C11 O2A C1 1.4(8) . . . . ?
C12 C11 O2A C1 -178.3(5) . . . . ?
C2 C1 O2A C11 -97.2(6) . . . . ?
C10 C1 O2A C11 88.5(6) . . . . ?
O3 C27 O4A C17 -2.9(10) . . . . ?
C28 C27 O4A C17 177.7(5) . . . . ?
C18 C17 O4A C27 -82.7(7) . . . . ?
C26 C17 O4A C27 101.4(6) . . . . ?
C15 C14 N1 C13 -0.8(8) . . . . ?
C15 C14 N1 Hg1 -174.6(5) . . . . ?
C12 C13 N1 C14 0.6(8) . . . . ?
C12 C13 N1 Hg1 174.3(4) . . . . ?
C28 C29 N2 C30 -0.7(8) . . . . ?
C28 C29 N2 Hg1 177.1(4) . . . . ?
C31 C30 N2 C29 -0.2(8) . . . . ?
C31 C30 N2 Hg1 -178.0(4) . . . . ?

_refine_diff_density_max         1.921
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.193

####################################################################### 
# 
# 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_shelx4
_database_code_depnum_ccdc_archive 'CCDC 1960523'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cl2 Hg N2 O4'
_chemical_formula_sum            'C32 H22 Cl2 Hg N2 O4'
_chemical_formula_weight         770.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   34.7593(4)
_cell_length_b                   5.83170(10)
_cell_length_c                   13.85880(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.1520(10)
_cell_angle_gamma                90
_cell_volume                     2724.00(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17770
_cell_measurement_theta_min      5.2280
_cell_measurement_theta_max      75.7990

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    12.296
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1872
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_ave  0.2363
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            20853
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.249
_diffrn_reflns_theta_max         73.968
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2764
_reflns_number_gt                2721
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.0383P)²+3.0250P] 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         2764
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Hg1 Hg 0.500000 0.52860(2) 0.250000 0.02136(7) Uani 1 2 d S T P . .
Cl1 Cl 0.46416(2) 0.60848(12) 0.08653(4) 0.02689(14) Uani 1 1 d . . . . .
O2B O 0.62461(7) -0.0005(3) 0.46049(16) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.63982(6) -0.3226(3) 0.38559(14) 0.0276(4) Uani 1 1 d . . . . .
C12 C 0.59322(8) -0.0540(5) 0.2928(2) 0.0213(5) Uani 1 1 d . . . . .
C7 C 0.72780(10) -0.0358(4) 0.9092(2) 0.0250(6) Uani 1 1 d . . . . .
H7 H 0.739916 -0.063527 0.977381 0.030 Uiso 1 1 calc R U . . .
C10 C 0.69171(8) 0.0539(4) 0.7084(2) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.71919(7) 0.2115(4) 0.76549(19) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.725245 0.349257 0.735728 0.025 Uiso 1 1 calc R U . . .
C15 C 0.55764(8) -0.0918(5) 0.1225(2) 0.0258(5) Uani 1 1 d . . . . .
H15 H 0.552427 -0.169571 0.060401 0.031 Uiso 1 1 calc R U . . .
C13 C 0.57210(8) 0.1474(5) 0.29713(19) 0.0232(5) Uani 1 1 d . . . . .
H13 H 0.577449 0.231619 0.357617 0.028 Uiso 1 1 calc R U . . .
N1 N 0.54448(7) 0.2265(4) 0.21893(15) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.64646(8) -0.0641(5) 0.5556(2) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.65616(8) -0.3125(5) 0.6969(2) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.650681 -0.451280 0.726810 0.028 Uiso 1 1 calc R U . . .
C6 C 0.70155(8) -0.1916(4) 0.85615(19) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.695626 -0.327043 0.887757 0.027 Uiso 1 1 calc R U . . .
C5 C 0.68310(7) -0.1525(4) 0.75429(19) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.63797(8) -0.2707(5) 0.59938(19) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.619931 -0.378685 0.561716 0.028 Uiso 1 1 calc R U . . .
C11 C 0.62200(8) -0.1452(5) 0.38248(19) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.73704(8) 0.1664(5) 0.8631(2) 0.0232(5) Uani 1 1 d . . . . .
H8 H 0.755784 0.271801 0.900191 0.028 Uiso 1 1 calc R U . . .
C16 C 0.58555(8) -0.1750(5) 0.20377(19) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.599337 -0.313439 0.198805 0.028 Uiso 1 1 calc R U . . .
C14 C 0.53738(8) 0.1081(5) 0.13362(19) 0.0245(5) Uani 1 1 d . . . . .
H14 H 0.517668 0.163079 0.078349 0.029 Uiso 1 1 calc R U . . .
C1 C 0.67233(8) 0.0956(5) 0.60717(19) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.677288 0.233156 0.575554 0.025 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 2.3497(6) . ?
Hg1 Cl1 2.3498(6) 2_655 ?
Hg1 N1 2.450(2) 2_655 ?
Hg1 N1 2.450(2) . ?
O2B C11 1.357(3) . ?
O2B C2 1.400(3) . ?
O1 C11 1.201(3) . ?
C12 C16 1.389(4) . ?
C12 C13 1.394(4) . ?
C12 C11 1.490(4) . ?
C7 C6 1.368(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C10 C9 1.418(4) . ?
C10 C1 1.421(4) . ?
C10 C5 1.427(4) . ?
C9 C8 1.369(4) . ?
C9 H9 0.9500 . ?
C15 C16 1.382(4) . ?
C15 C14 1.390(4) . ?
C15 H15 0.9500 . ?
C13 N1 1.342(3) . ?
C13 H13 0.9500 . ?
N1 C14 1.339(4) . ?
C2 C1 1.368(4) . ?
C2 C3 1.412(4) . ?
C4 C3 1.366(4) . ?
C4 C5 1.420(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.419(4) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C1 H1 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 157.13(4) . 2_655 ?
Cl1 Hg1 N1 95.93(5) . 2_655 ?
Cl1 Hg1 N1 100.47(5) 2_655 2_655 ?
Cl1 Hg1 N1 100.47(5) . . ?
Cl1 Hg1 N1 95.93(5) 2_655 . ?
N1 Hg1 N1 88.07(11) 2_655 . ?
C11 O2B C2 120.0(2) . . ?
C16 C12 C13 118.5(3) . . ?
C16 C12 C11 120.2(2) . . ?
C13 C12 C11 121.2(2) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C10 C1 122.1(2) . . ?
C9 C10 C5 119.0(2) . . ?
C1 C10 C5 118.9(2) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N1 C13 C12 122.4(2) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C14 N1 C13 118.5(2) . . ?
C14 N1 Hg1 122.55(18) . . ?
C13 N1 Hg1 117.57(17) . . ?
C1 C2 O2B 116.6(2) . . ?
C1 C2 C3 122.4(2) . . ?
O2B C2 C3 120.5(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 C10 119.1(2) . . ?
C4 C5 C10 119.1(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O1 C11 O2B 125.0(2) . . ?
O1 C11 C12 124.9(2) . . ?
O2B C11 C12 110.1(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C15 C16 C12 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C12 C16 H16 120.3 . . ?
N1 C14 C15 122.8(2) . . ?
N1 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C2 C1 C10 119.5(2) . . ?
C2 C1 H1 120.3 . . ?
C10 C1 H1 120.3 . . ?

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
C1 C10 C9 C8 179.5(3) . . . . ?
C5 C10 C9 C8 -0.2(4) . . . . ?
C16 C12 C13 N1 0.7(4) . . . . ?
C11 C12 C13 N1 -176.3(2) . . . . ?
C12 C13 N1 C14 -0.7(4) . . . . ?
C12 C13 N1 Hg1 166.1(2) . . . . ?
C11 O2B C2 C1 132.5(3) . . . . ?
C11 O2B C2 C3 -55.5(4) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C7 C6 C5 C4 179.1(3) . . . . ?
C7 C6 C5 C10 -1.2(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C3 C4 C5 C10 -1.0(4) . . . . ?
C9 C10 C5 C6 1.5(4) . . . . ?
C1 C10 C5 C6 -178.2(2) . . . . ?
C9 C10 C5 C4 -178.9(2) . . . . ?
C1 C10 C5 C4 1.4(4) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
O2B C2 C3 C4 -171.4(3) . . . . ?
C2 O2B C11 O1 -6.3(4) . . . . ?
C2 O2B C11 C12 172.7(2) . . . . ?
C16 C12 C11 O1 -0.7(4) . . . . ?
C13 C12 C11 O1 176.3(3) . . . . ?
C16 C12 C11 O2B -179.6(2) . . . . ?
C13 C12 C11 O2B -2.6(4) . . . . ?
C10 C9 C8 C7 -1.2(4) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C14 C15 C16 C12 -1.7(4) . . . . ?
C13 C12 C16 C15 0.5(4) . . . . ?
C11 C12 C16 C15 177.6(3) . . . . ?
C13 N1 C14 C15 -0.6(4) . . . . ?
Hg1 N1 C14 C15 -166.7(2) . . . . ?
C16 C15 C14 N1 1.8(5) . . . . ?
O2B C2 C1 C10 172.1(2) . . . . ?
C3 C2 C1 C10 0.3(4) . . . . ?
C9 C10 C1 C2 179.2(2) . . . . ?
C5 C10 C1 C2 -1.1(4) . . . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_shelx5
_database_code_depnum_ccdc_archive 'CCDC 1960524'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 Br2 Hg N O2'
_chemical_formula_sum            'C16 H11 Br2 Hg N O2'
_chemical_formula_weight         609.67

# start Validation Reply Form
_vrf_PLAT971_shelx5              
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From Hg1             5.86 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
_vrf_PLAT972_shelx5              
;
PROBLEM: Check Calcd Resid. Dens.  1.32A   From Hg1            -2.86 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.8352(6)
_cell_length_b                   3.9583(2)
_cell_length_c                   22.5679(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.403(3)
_cell_angle_gamma                90
_cell_volume                     1583.29(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5167
_cell_measurement_theta_min      3.8620
_cell_measurement_theta_max      75.3050

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    23.401
_shelx_estimated_absorpt_T_min   0.127
_shelx_estimated_absorpt_T_max   0.540
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.0522
_exptl_absorpt_correction_T_max  0.1516
_exptl_absorpt_correction_T_ave  0.1055
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            9870
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.942
_diffrn_reflns_theta_max         76.107
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3193
_reflns_number_gt                2922
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.1477P)²+2.2811P] 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         3193
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1907
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Hg1 Hg 0.46980(2) 0.42277(11) 0.83885(2) 0.0394(2) Uani 1 1 d . . . . .
Br2 Br 0.55695(5) -0.1908(3) 0.90031(4) 0.0416(3) Uani 1 1 d . . . . .
Br1 Br 0.40287(6) 0.0282(3) 0.76505(4) 0.0389(3) Uani 1 1 d . . . . .
C15 C 0.3152(6) 0.673(3) 0.9899(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.323978 0.773837 1.028316 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2945(6) 0.387(3) 0.8794(5) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.286907 0.287134 0.840921 0.052 Uiso 1 1 calc R U . . .
O2B O 0.1011(4) 0.439(2) 0.9088(3) 0.0403(16) Uani 1 1 d . . . . .
O1 O 0.1500(5) 0.135(2) 0.8380(4) 0.0492(18) Uani 1 1 d . . . . .
N1 N 0.3653(5) 0.474(2) 0.9011(4) 0.0396(17) Uani 1 1 d . . . . .
C12 C 0.2328(6) 0.432(2) 0.9097(5) 0.036(2) Uani 1 1 d . . . . .
C14 C 0.3741(6) 0.613(3) 0.9565(5) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.423649 0.671416 0.973149 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2432(6) 0.584(3) 0.9662(5) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.201345 0.623985 0.987778 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1580(5) 0.317(3) 0.8806(4) 0.0364(18) Uani 1 1 d . . . . .
C2 C 0.0261(6) 0.378(3) 0.8823(5) 0.040(2) Uani 1 1 d . . . . .
C4 C -0.0686(6) 0.465(3) 0.8010(5) 0.042(2) Uani 1 1 d . . . . .
H4 H -0.084666 0.553842 0.762576 0.050 Uiso 1 1 calc R U . . .
C8 C -0.2217(6) -0.078(3) 0.8948(5) 0.041(2) Uani 1 1 d . . . . .
H8 H -0.256039 -0.200137 0.915945 0.050 Uiso 1 1 calc R U . . .
C5 C -0.1212(6) 0.282(3) 0.8324(4) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.0035(6) 0.514(3) 0.8252(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.037972 0.637114 0.804333 0.052 Uiso 1 1 calc R U . . .
C9 C -0.1484(7) -0.028(3) 0.9208(5) 0.045(2) Uani 1 1 d . . . . .
H9 H -0.132836 -0.116563 0.959324 0.055 Uiso 1 1 calc R U . . .
C6 C -0.1964(6) 0.226(3) 0.8065(5) 0.045(2) Uani 1 1 d . . . . .
H6 H -0.212812 0.310502 0.767833 0.054 Uiso 1 1 calc R U . . .
C10 C -0.0971(6) 0.154(3) 0.8901(5) 0.042(2) Uani 1 1 d . . . . .
C7 C -0.2459(6) 0.047(3) 0.8384(6) 0.049(3) Uani 1 1 d . . . . .
H7 H -0.296418 0.010505 0.821535 0.059 Uiso 1 1 calc R U . . .
C1 C -0.0211(6) 0.202(3) 0.9140(4) 0.042(2) Uani 1 1 d . . . . .
H1 H -0.003152 0.110801 0.951851 0.050 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 N1 2.465(9) . ?
Hg1 Br1 2.4888(11) . ?
Hg1 Br2 2.4895(11) 1_565 ?
Hg1 Br1 3.0821(12) 1_565 ?
Hg1 Br2 3.1237(12) . ?
C15 C14 1.382(15) . ?
C15 C16 1.382(14) . ?
C15 H15 0.9500 . ?
C13 N1 1.347(13) . ?
C13 C12 1.371(15) . ?
C13 H13 0.9500 . ?
O2B C11 1.346(12) . ?
O2B C2 1.423(12) . ?
O1 C11 1.198(13) . ?
N1 C14 1.357(14) . ?
C12 C16 1.400(15) . ?
C12 C11 1.493(13) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C2 C1 1.357(16) . ?
C2 C3 1.412(16) . ?
C4 C3 1.354(15) . ?
C4 C5 1.433(17) . ?
C4 H4 0.9500 . ?
C8 C9 1.386(15) . ?
C8 C7 1.388(17) . ?
C8 H8 0.9500 . ?
C5 C10 1.418(15) . ?
C5 C6 1.418(14) . ?
C3 H3 0.9500 . ?
C9 C10 1.407(17) . ?
C9 H9 0.9500 . ?
C6 C7 1.394(18) . ?
C6 H6 0.9500 . ?
C10 C1 1.415(15) . ?
C7 H7 0.9500 . ?
C1 H1 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
N1 Hg1 Br1 95.5(2) . . ?
N1 Hg1 Br2 95.5(2) . 1_565 ?
Br1 Hg1 Br2 168.92(4) . 1_565 ?
N1 Hg1 Br1 88.4(2) . 1_565 ?
Br1 Hg1 Br1 89.91(3) . 1_565 ?
Br2 Hg1 Br1 90.19(3) 1_565 1_565 ?
N1 Hg1 Br2 100.5(2) . . ?
Br1 Hg1 Br2 89.26(3) . . ?
Br2 Hg1 Br2 88.94(3) 1_565 . ?
Br1 Hg1 Br2 171.15(3) 1_565 . ?
Hg1 Br2 Hg1 88.94(3) 1_545 . ?
Hg1 Br1 Hg1 89.91(3) . 1_545 ?
C14 C15 C16 118.2(10) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N1 C13 C12 123.8(10) . . ?
N1 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C11 O2B C2 117.6(8) . . ?
C13 N1 C14 116.5(9) . . ?
C13 N1 Hg1 120.6(7) . . ?
C14 N1 Hg1 122.7(6) . . ?
C13 C12 C16 118.6(9) . . ?
C13 C12 C11 117.9(9) . . ?
C16 C12 C11 123.5(9) . . ?
N1 C14 C15 123.8(9) . . ?
N1 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C15 C16 C12 119.1(10) . . ?
C15 C16 H16 120.5 . . ?
C12 C16 H16 120.5 . . ?
O1 C11 O2B 124.6(9) . . ?
O1 C11 C12 123.9(9) . . ?
O2B C11 C12 111.5(8) . . ?
C1 C2 C3 123.1(10) . . ?
C1 C2 O2B 118.2(9) . . ?
C3 C2 O2B 118.7(9) . . ?
C3 C4 C5 121.2(10) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C9 C8 C7 121.3(11) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C5 C6 119.9(10) . . ?
C10 C5 C4 119.0(9) . . ?
C6 C5 C4 121.1(10) . . ?
C4 C3 C2 118.4(10) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C8 C9 C10 119.9(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C7 C6 C5 119.4(10) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C9 C10 C1 121.9(10) . . ?
C9 C10 C5 119.2(10) . . ?
C1 C10 C5 118.8(10) . . ?
C8 C7 C6 120.3(10) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C2 C1 C10 119.5(10) . . ?
C2 C1 H1 120.3 . . ?
C10 C1 H1 120.3 . . ?

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
C12 C13 N1 C14 0.6(17) . . . . ?
C12 C13 N1 Hg1 -174.8(8) . . . . ?
N1 C13 C12 C16 1.0(17) . . . . ?
N1 C13 C12 C11 -178.8(10) . . . . ?
C13 N1 C14 C15 -1.6(16) . . . . ?
Hg1 N1 C14 C15 173.7(9) . . . . ?
C16 C15 C14 N1 0.9(18) . . . . ?
C14 C15 C16 C12 0.7(16) . . . . ?
C13 C12 C16 C15 -1.6(16) . . . . ?
C11 C12 C16 C15 178.2(10) . . . . ?
C2 O2B C11 O1 -7.3(16) . . . . ?
C2 O2B C11 C12 173.5(8) . . . . ?
C13 C12 C11 O1 13.8(16) . . . . ?
C16 C12 C11 O1 -166.0(11) . . . . ?
C13 C12 C11 O2B -167.0(10) . . . . ?
C16 C12 C11 O2B 13.2(14) . . . . ?
C11 O2B C2 C1 119.9(11) . . . . ?
C11 O2B C2 C3 -62.2(14) . . . . ?
C3 C4 C5 C10 0.9(17) . . . . ?
C3 C4 C5 C6 -179.0(11) . . . . ?
C5 C4 C3 C2 0.4(17) . . . . ?
C1 C2 C3 C4 -0.1(17) . . . . ?
O2B C2 C3 C4 -177.9(10) . . . . ?
C7 C8 C9 C10 0.4(18) . . . . ?
C10 C5 C6 C7 0.2(17) . . . . ?
C4 C5 C6 C7 -179.9(11) . . . . ?
C8 C9 C10 C1 -177.8(11) . . . . ?
C8 C9 C10 C5 -0.7(17) . . . . ?
C6 C5 C10 C9 0.4(16) . . . . ?
C4 C5 C10 C9 -179.5(11) . . . . ?
C6 C5 C10 C1 177.6(10) . . . . ?
C4 C5 C10 C1 -2.3(16) . . . . ?
C9 C8 C7 C6 0.2(18) . . . . ?
C5 C6 C7 C8 -0.5(17) . . . . ?
C3 C2 C1 C10 -1.3(17) . . . . ?
O2B C2 C1 C10 176.5(10) . . . . ?
C9 C10 C1 C2 179.7(11) . . . . ?
C5 C10 C1 C2 2.6(16) . . . . ?

_refine_diff_density_max         5.688
_refine_diff_density_min         -3.039
_refine_diff_density_rms         0.477

####################################################################### 
# 
# 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_shelx8
_database_code_depnum_ccdc_archive 'CCDC 1960527'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Br2 Hg N4 O4'
_chemical_formula_sum            'C30 H20 Br2 Hg N4 O4'
_chemical_formula_weight         860.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.7210(3)
_cell_length_b                   12.9046(4)
_cell_length_c                   14.8624(5)
_cell_angle_alpha                106.723(3)
_cell_angle_beta                 91.422(3)
_cell_angle_gamma                97.034(3)
_cell_volume                     1404.72(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12024
_cell_measurement_theta_min      3.9460
_cell_measurement_theta_max      75.5610

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    13.528
_shelx_estimated_absorpt_T_min   0.345
_shelx_estimated_absorpt_T_max   0.345
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1455
_exptl_absorpt_correction_T_max  0.2441
_exptl_absorpt_correction_T_ave  0.1986
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            22076
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_max         76.217
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5735
_reflns_number_gt                5401
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0593P)²+3.6434P] 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         5735
_refine_ls_number_parameters     469
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.993
_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
Hg1 Hg 0.71150(3) 0.75200(2) 0.53084(2) 0.03612(9) Uani 1 1 d . . . . .
Br2 Br 0.77535(8) 0.94340(5) 0.52990(4) 0.04269(15) Uani 1 1 d . . . . .
Br1 Br 0.78169(8) 0.57773(5) 0.54571(5) 0.05039(17) Uani 1 1 d . . . . .
N3 N 0.4241(6) 0.7667(4) 0.6027(3) 0.0353(9) Uani 1 1 d . . . . .
N4 N 0.1097(6) 0.7966(4) 0.6902(4) 0.0393(10) Uani 1 1 d . . . . .
C29 C 0.3367(7) 0.8485(4) 0.5998(4) 0.0344(10) Uani 1 1 d . . . . .
H29 H 0.382418 0.898994 0.568037 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2013(8) 0.7160(5) 0.6948(5) 0.0482(15) Uani 1 1 d . . . . .
C30 C 0.1784(7) 0.8612(4) 0.6429(4) 0.0340(10) Uani 1 1 d . . . . .
H30 H 0.118079 0.919280 0.637595 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3569(8) 0.7009(5) 0.6515(5) 0.0454(13) Uani 1 1 d . . . . .
H28 H 0.416903 0.642634 0.656711 0.054 Uiso 1 1 calc R U . . .
N2 N 0.4166(7) 0.6168(4) 0.1850(4) 0.0435(10) Uani 1 1 d . . . . .
N1 N 0.5642(6) 0.6874(4) 0.3692(3) 0.0380(9) Uani 1 1 d . . . . .
C14 C 0.4693(7) 0.5904(5) 0.3350(5) 0.0416(12) Uani 1 1 d . . . . .
H14 H 0.452689 0.543427 0.373748 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5175(7) 0.7137(4) 0.2194(4) 0.0382(11) Uani 1 1 d . . . . .
C13 C 0.5901(8) 0.7494(5) 0.3113(4) 0.0422(12) Uani 1 1 d . . . . .
H13 H 0.659146 0.818998 0.333295 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3933(8) 0.5556(5) 0.2437(5) 0.0427(12) Uani 1 1 d . . . . .
H15 H 0.322942 0.486452 0.222378 0.051 Uiso 1 1 calc R U . . .
O2A O 0.6432(5) 0.8792(3) 0.1985(3) 0.0401(8) Uani 1 1 d . . . . .
O1 O 0.4761(7) 0.7606(4) 0.0764(3) 0.0518(10) Uani 1 1 d . . . . .
C11 C 0.5405(8) 0.7837(5) 0.1545(4) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.8070(7) 0.9777(5) 0.1072(4) 0.0390(11) Uani 1 1 d . . . . .
H2 H 0.896525 0.932732 0.104347 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6602(7) 0.9600(4) 0.1504(4) 0.0362(11) Uani 1 1 d . . . . .
C5 C 0.5438(7) 1.1108(4) 0.1159(4) 0.0355(10) Uani 1 1 d . . . . .
C4 C 0.6968(7) 1.1285(4) 0.0694(4) 0.0372(11) Uani 1 1 d . . . . .
H4 H 0.710130 1.185334 0.040279 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8264(7) 1.0640(5) 0.0660(4) 0.0391(11) Uani 1 1 d . . . . .
H3 H 0.930045 1.077412 0.035679 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5247(7) 1.0252(4) 0.1585(3) 0.0336(10) Uani 1 1 d . . . . .
C8 C 0.2475(8) 1.0789(6) 0.2155(4) 0.0476(14) Uani 1 1 d . . . . .
H8 H 0.146994 1.068339 0.249066 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4086(8) 1.1784(5) 0.1253(4) 0.0425(12) Uani 1 1 d . . . . .
H6 H 0.418896 1.236127 0.097076 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2651(8) 1.1625(6) 0.1736(5) 0.0504(15) Uani 1 1 d . . . . .
H7 H 0.176799 1.208746 0.178647 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3731(7) 1.0115(5) 0.2090(4) 0.0408(12) Uani 1 1 d . . . . .
H9 H 0.359315 0.954984 0.238427 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0476(8) 0.3365(5) 0.8300(5) 0.0436(12) Uani 1 1 d . U . . .
O3A O -0.0021(10) 0.6528(6) 0.7956(7) 0.0388(15) Uani 0.680(10) 1 d . U P A 1
O4A O 0.2565(7) 0.5868(5) 0.7760(4) 0.0388(15) Uani 0.680(10) 1 d . U P A 1
C16A C 0.2042(11) 0.5127(7) 0.8272(8) 0.0363(18) Uani 0.680(10) 1 d . U P A 1
C17A C 0.2633(13) 0.5368(8) 0.9195(9) 0.042(2) Uani 0.680(10) 1 d . U P A 1
H17A H 0.335547 0.603952 0.948576 0.050 Uiso 0.680(10) 1 calc R U P A 1
C18A C 0.217(3) 0.4620(13) 0.9728(10) 0.047(3) Uani 0.680(10) 1 d . U P A 1
H18A H 0.255621 0.478753 1.037255 0.057 Uiso 0.680(10) 1 calc R U P A 1
C19A C 0.1151(19) 0.3648(11) 0.9269(10) 0.052(3) Uani 0.680(10) 1 d . U P A 1
H19A H 0.087402 0.313397 0.960873 0.062 Uiso 0.680(10) 1 calc R U P A 1
C21A C -0.0549(16) 0.2392(9) 0.7830(10) 0.045(2) Uani 0.680(10) 1 d . U P A 1
H21A H -0.086214 0.187722 0.816335 0.054 Uiso 0.680(10) 1 calc R U P A 1
C22A C -0.1107(15) 0.2149(11) 0.6944(11) 0.057(3) Uani 0.680(10) 1 d . U P A 1
H22A H -0.181703 0.147467 0.664944 0.068 Uiso 0.680(10) 1 calc R U P A 1
C23A C -0.0646(19) 0.2897(13) 0.6433(10) 0.048(3) Uani 0.680(10) 1 d . U P A 1
H23A H -0.103106 0.270784 0.578707 0.058 Uiso 0.680(10) 1 calc R U P A 1
C24A C 0.0320(15) 0.3865(11) 0.6832(9) 0.039(2) Uani 0.680(10) 1 d . U P A 1
H24A H 0.057148 0.436497 0.647630 0.046 Uiso 0.680(10) 1 calc R U P A 1
C25A C 0.0976(13) 0.4148(13) 0.7795(9) 0.039(3) Uani 0.680(10) 1 d . U P A 1
C26A C 0.1366(11) 0.6506(7) 0.7623(7) 0.0378(18) Uani 0.680(10) 1 d . U P A 1
O3B O -0.035(2) 0.6330(14) 0.7645(12) 0.034(4) Uiso 0.320(10) 1 d . U P A 2
O4B O 0.1623(15) 0.5292(9) 0.6912(8) 0.035(3) Uani 0.320(10) 1 d . U P A 2
C16B C 0.081(2) 0.4360(17) 0.7142(16) 0.033(3) Uani 0.320(10) 1 d . U P A 2
C17B C -0.017(3) 0.355(2) 0.6421(18) 0.039(4) Uani 0.320(10) 1 d . U P A 2
H17B H -0.041766 0.366029 0.582784 0.046 Uiso 0.320(10) 1 calc R U P A 2
C18B C -0.079(4) 0.256(3) 0.6608(18) 0.045(6) Uani 0.320(10) 1 d . U P A 2
H18B H -0.136961 0.195744 0.611523 0.054 Uiso 0.320(10) 1 calc R U P A 2
C19B C -0.058(4) 0.246(2) 0.745(2) 0.050(6) Uani 0.320(10) 1 d . U P A 2
H19B H -0.109119 0.180055 0.756046 0.061 Uiso 0.320(10) 1 calc R U P A 2
C21B C 0.066(4) 0.320(3) 0.913(2) 0.055(5) Uani 0.320(10) 1 d . U P A 2
H21B H 0.014576 0.254514 0.923789 0.066 Uiso 0.320(10) 1 calc R U P A 2
C22B C 0.156(4) 0.397(2) 0.9800(19) 0.055(5) Uani 0.320(10) 1 d . U P A 2
H22B H 0.165821 0.390472 1.041769 0.065 Uiso 0.320(10) 1 calc R U P A 2
C23B C 0.239(5) 0.492(3) 0.960(2) 0.046(6) Uani 0.320(10) 1 d . U P A 2
H23B H 0.314870 0.543575 1.007547 0.055 Uiso 0.320(10) 1 calc R U P A 2
C24B C 0.214(3) 0.5110(18) 0.876(2) 0.036(4) Uani 0.320(10) 1 d . U P A 2
H24B H 0.263071 0.577445 0.865666 0.043 Uiso 0.320(10) 1 calc R U P A 2
C25B C 0.109(3) 0.425(2) 0.8025(19) 0.028(4) Uani 0.320(10) 1 d . U P A 2
C26B C 0.084(2) 0.6206(14) 0.7159(14) 0.031(3) Uiso 0.320(10) 1 d . U P A 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
Hg1 Br1 2.4450(6) . ?
Hg1 Br2 2.4630(6) . ?
Hg1 N3 2.491(4) . ?
Hg1 N1 2.498(5) . ?
N3 C29 1.331(7) . ?
N3 C28 1.335(8) . ?
N4 C30 1.311(7) . ?
N4 C27 1.343(8) . ?
C29 C30 1.399(7) . ?
C29 H29 0.9500 . ?
C27 C28 1.385(8) . ?
C27 C26B 1.548(17) . ?
C27 C26A 1.543(10) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
N2 C15 1.335(8) . ?
N2 C12 1.344(8) . ?
N1 C14 1.324(8) . ?
N1 C13 1.338(7) . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C12 C13 1.388(8) . ?
C12 C11 1.500(8) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
O2A C11 1.358(7) . ?
O2A C1 1.419(6) . ?
O1 C11 1.192(7) . ?
C2 C1 1.344(8) . ?
C2 C3 1.411(8) . ?
C2 H2 0.9500 . ?
C1 C10 1.408(8) . ?
C5 C4 1.412(8) . ?
C5 C10 1.417(8) . ?
C5 C6 1.425(8) . ?
C4 C3 1.370(8) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C10 C9 1.426(8) . ?
C8 C9 1.367(9) . ?
C8 C7 1.387(10) . ?
C8 H8 0.9500 . ?
C6 C7 1.362(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C20 C21B 1.32(3) . ?
C20 C25B 1.36(3) . ?
C20 C21A 1.384(13) . ?
C20 C25A 1.446(19) . ?
C20 C19A 1.447(16) . ?
C20 C19B 1.58(4) . ?
O3A C26A 1.191(11) . ?
O4A C26A 1.361(10) . ?
O4A C16A 1.413(11) . ?
C16A C17A 1.369(14) . ?
C16A C25A 1.406(17) . ?
C17A C18A 1.435(16) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.38(2) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C21A C22A 1.31(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.41(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.339(18) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.434(17) . ?
C24A H24A 0.9500 . ?
O3B C26B 1.18(2) . ?
O4B C26B 1.350(19) . ?
O4B C16B 1.42(2) . ?
C16B C17B 1.39(3) . ?
C16B C25B 1.37(3) . ?
C17B C18B 1.42(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.30(4) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C21B C22B 1.30(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.42(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.35(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.46(4) . ?
C24B H24B 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
Br1 Hg1 Br2 155.67(2) . . ?
Br1 Hg1 N3 102.70(11) . . ?
Br2 Hg1 N3 97.06(10) . . ?
Br1 Hg1 N1 99.35(11) . . ?
Br2 Hg1 N1 94.28(11) . . ?
N3 Hg1 N1 91.05(15) . . ?
C29 N3 C28 116.7(5) . . ?
C29 N3 Hg1 119.8(3) . . ?
C28 N3 Hg1 123.2(4) . . ?
C30 N4 C27 115.5(5) . . ?
N3 C29 C30 121.0(5) . . ?
N3 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
N4 C27 C28 122.5(5) . . ?
N4 C27 C26B 111.7(8) . . ?
C28 C27 C26B 121.5(8) . . ?
N4 C27 C26A 115.8(5) . . ?
C28 C27 C26A 121.2(6) . . ?
N4 C30 C29 122.9(5) . . ?
N4 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N3 C28 C27 121.2(5) . . ?
N3 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C15 N2 C12 116.2(5) . . ?
C14 N1 C13 117.3(5) . . ?
C14 N1 Hg1 123.1(4) . . ?
C13 N1 Hg1 119.4(4) . . ?
N1 C14 C15 121.7(5) . . ?
N1 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N2 C12 C13 122.0(5) . . ?
N2 C12 C11 116.3(5) . . ?
C13 C12 C11 121.6(5) . . ?
N1 C13 C12 121.0(6) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C15 C14 121.8(5) . . ?
N2 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C11 O2A C1 116.9(4) . . ?
O1 C11 O2A 124.5(5) . . ?
O1 C11 C12 125.4(6) . . ?
O2A C11 C12 110.0(5) . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C1 C10 123.0(5) . . ?
C2 C1 O2A 120.2(5) . . ?
C10 C1 O2A 116.5(5) . . ?
C4 C5 C10 119.4(5) . . ?
C4 C5 C6 122.6(5) . . ?
C10 C5 C6 117.9(5) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 C10 C5 117.6(5) . . ?
C1 C10 C9 123.6(5) . . ?
C5 C10 C9 118.8(5) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C21B C20 C25B 129.1(19) . . ?
C21A C20 C25A 118.9(9) . . ?
C21A C20 C19A 124.4(9) . . ?
C25A C20 C19A 116.6(9) . . ?
C21B C20 C19B 120.7(18) . . ?
C25B C20 C19B 110.2(15) . . ?
C26A O4A C16A 116.5(6) . . ?
C17A C16A C25A 122.8(10) . . ?
C17A C16A O4A 119.2(9) . . ?
C25A C16A O4A 117.9(11) . . ?
C16A C17A C18A 120.7(11) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C19A C18A C17A 117.4(12) . . ?
C19A C18A H18A 121.3 . . ?
C17A C18A H18A 121.3 . . ?
C18A C19A C20 123.7(12) . . ?
C18A C19A H19A 118.1 . . ?
C20 C19A H19A 118.1 . . ?
C22A C21A C20 123.0(12) . . ?
C22A C21A H21A 118.5 . . ?
C20 C21A H21A 118.5 . . ?
C21A C22A C23A 119.5(12) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A C22A 121.8(12) . . ?
C24A C23A H23A 119.1 . . ?
C22A C23A H23A 119.1 . . ?
C23A C24A C25A 120.0(12) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C16A C25A C24A 124.7(15) . . ?
C16A C25A C20 118.6(10) . . ?
C24A C25A C20 116.7(12) . . ?
O3A C26A O4A 124.4(8) . . ?
O3A C26A C27 124.6(7) . . ?
O4A C26A C27 111.0(6) . . ?
C26B O4B C16B 117.7(12) . . ?
C17B C16B C25B 123(2) . . ?
C17B C16B O4B 117(2) . . ?
C25B C16B O4B 120(2) . . ?
C16B C17B C18B 117(2) . . ?
C16B C17B H17B 121.4 . . ?
C18B C17B H17B 121.4 . . ?
C19B C18B C17B 120(3) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C18B C19B C20 124(2) . . ?
C18B C19B H19B 118.0 . . ?
C20 C19B H19B 118.0 . . ?
C20 C21B C22B 118(3) . . ?
C20 C21B H21B 121.0 . . ?
C22B C21B H21B 121.0 . . ?
C21B C22B C23B 119(3) . . ?
C21B C22B H22B 120.3 . . ?
C23B C22B H22B 120.3 . . ?
C24B C23B C22B 123(3) . . ?
C24B C23B H23B 118.7 . . ?
C22B C23B H23B 118.7 . . ?
C23B C24B C25B 117(3) . . ?
C23B C24B H24B 121.5 . . ?
C25B C24B H24B 121.5 . . ?
C16B C25B C20 125(2) . . ?
C16B C25B C24B 121(3) . . ?
C20 C25B C24B 114(2) . . ?
O3B C26B O4B 124.8(16) . . ?
O3B C26B C27 123.3(15) . . ?
O4B C26B C27 110.1(12) . . ?

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
C28 N3 C29 C30 -2.6(8) . . . . ?
Hg1 N3 C29 C30 -177.4(4) . . . . ?
C30 N4 C27 C28 -0.8(10) . . . . ?
C30 N4 C27 C26B -157.9(10) . . . . ?
C30 N4 C27 C26A 171.1(6) . . . . ?
C27 N4 C30 C29 -0.2(9) . . . . ?
N3 C29 C30 N4 2.0(9) . . . . ?
C29 N3 C28 C27 1.6(9) . . . . ?
Hg1 N3 C28 C27 176.3(5) . . . . ?
N4 C27 C28 N3 0.1(11) . . . . ?
C26B C27 C28 N3 155.0(11) . . . . ?
C26A C27 C28 N3 -171.4(7) . . . . ?
C13 N1 C14 C15 -2.5(8) . . . . ?
Hg1 N1 C14 C15 -178.0(4) . . . . ?
C15 N2 C12 C13 -1.5(8) . . . . ?
C15 N2 C12 C11 -178.6(5) . . . . ?
C14 N1 C13 C12 1.0(8) . . . . ?
Hg1 N1 C13 C12 176.7(4) . . . . ?
N2 C12 C13 N1 1.0(9) . . . . ?
C11 C12 C13 N1 178.0(5) . . . . ?
C12 N2 C15 C14 0.0(8) . . . . ?
N1 C14 C15 N2 2.1(9) . . . . ?
C1 O2A C11 O1 6.1(8) . . . . ?
C1 O2A C11 C12 -172.6(4) . . . . ?
N2 C12 C11 O1 0.6(9) . . . . ?
C13 C12 C11 O1 -176.6(6) . . . . ?
N2 C12 C11 O2A 179.3(5) . . . . ?
C13 C12 C11 O2A 2.1(7) . . . . ?
C3 C2 C1 C10 -1.3(9) . . . . ?
C3 C2 C1 O2A -175.2(5) . . . . ?
C11 O2A C1 C2 -103.6(6) . . . . ?
C11 O2A C1 C10 82.1(6) . . . . ?
C10 C5 C4 C3 -0.5(8) . . . . ?
C6 C5 C4 C3 177.1(5) . . . . ?
C5 C4 C3 C2 1.3(9) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C1 C10 C5 2.1(8) . . . . ?
O2A C1 C10 C5 176.3(5) . . . . ?
C2 C1 C10 C9 -176.1(5) . . . . ?
O2A C1 C10 C9 -2.0(8) . . . . ?
C4 C5 C10 C1 -1.2(8) . . . . ?
C6 C5 C10 C1 -178.9(5) . . . . ?
C4 C5 C10 C9 177.1(5) . . . . ?
C6 C5 C10 C9 -0.5(8) . . . . ?
C4 C5 C6 C7 -177.4(6) . . . . ?
C10 C5 C6 C7 0.2(9) . . . . ?
C5 C6 C7 C8 0.1(10) . . . . ?
C9 C8 C7 C6 0.0(10) . . . . ?
C7 C8 C9 C10 -0.4(9) . . . . ?
C1 C10 C9 C8 178.9(5) . . . . ?
C5 C10 C9 C8 0.7(8) . . . . ?
C26A O4A C16A C17A -102.8(10) . . . . ?
C26A O4A C16A C25A 79.3(8) . . . . ?
C25A C16A C17A C18A -0.3(17) . . . . ?
O4A C16A C17A C18A -178.1(11) . . . . ?
C16A C17A C18A C19A 1(2) . . . . ?
C17A C18A C19A C20 -2(2) . . . . ?
C21A C20 C19A C18A 179.9(14) . . . . ?
C25A C20 C19A C18A 2.2(18) . . . . ?
C25A C20 C21A C22A -0.7(15) . . . . ?
C19A C20 C21A C22A -178.4(11) . . . . ?
C20 C21A C22A C23A 0.6(19) . . . . ?
C21A C22A C23A C24A -2(2) . . . . ?
C22A C23A C24A C25A 2.6(17) . . . . ?
C17A C16A C25A C24A 179.6(9) . . . . ?
O4A C16A C25A C24A -2.6(10) . . . . ?
C17A C16A C25A C20 0.2(10) . . . . ?
O4A C16A C25A C20 178.0(7) . . . . ?
C23A C24A C25A C16A 178.0(9) . . . . ?
C23A C24A C25A C20 -2.6(12) . . . . ?
C21A C20 C25A C16A -178.9(8) . . . . ?
C19A C20 C25A C16A -1.1(10) . . . . ?
C21A C20 C25A C24A 1.6(10) . . . . ?
C19A C20 C25A C24A 179.5(9) . . . . ?
C16A O4A C26A O3A 5.2(14) . . . . ?
C16A O4A C26A C27 -172.5(7) . . . . ?
N4 C27 C26A O3A 14.6(13) . . . . ?
C28 C27 C26A O3A -173.4(9) . . . . ?
N4 C27 C26A O4A -167.8(7) . . . . ?
C28 C27 C26A O4A 4.2(11) . . . . ?
C26B O4B C16B C17B 101(2) . . . . ?
C26B O4B C16B C25B -82.8(17) . . . . ?
C25B C16B C17B C18B -5(3) . . . . ?
O4B C16B C17B C18B 172(2) . . . . ?
C16B C17B C18B C19B 6(4) . . . . ?
C17B C18B C19B C20 -5(5) . . . . ?
C21B C20 C19B C18B -179(3) . . . . ?
C25B C20 C19B C18B 1(3) . . . . ?
C25B C20 C21B C22B -1(3) . . . . ?
C19B C20 C21B C22B 179(2) . . . . ?
C20 C21B C22B C23B -4(4) . . . . ?
C21B C22B C23B C24B 7(5) . . . . ?
C22B C23B C24B C25B -5(4) . . . . ?
C17B C16B C25B C20 1.2(17) . . . . ?
O4B C16B C25B C20 -175.1(13) . . . . ?
C17B C16B C25B C24B 179.2(18) . . . . ?
O4B C16B C25B C24B 2.9(15) . . . . ?
C21B C20 C25B C16B -179.0(17) . . . . ?
C19B C20 C25B C16B 0.7(14) . . . . ?
C21B C20 C25B C24B 3(2) . . . . ?
C19B C20 C25B C24B -177.5(15) . . . . ?
C23B C24B C25B C16B -178(2) . . . . ?
C23B C24B C25B C20 1(3) . . . . ?
C16B O4B C26B O3B 9(3) . . . . ?
C16B O4B C26B C27 174.0(15) . . . . ?
N4 C27 C26B O3B -34(2) . . . . ?
C28 C27 C26B O3B 168.5(16) . . . . ?
N4 C27 C26B O4B 160.7(12) . . . . ?
C28 C27 C26B O4B 3(2) . . . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_shelx6
_database_code_depnum_ccdc_archive 'CCDC 1960525'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 Hg I2 N O2'
_chemical_formula_sum            'C16 H11 Hg I2 N O2'
_chemical_formula_weight         703.65

# start Validation Reply Form
_vrf_PLAT971_shelx6              
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Hg1             3.88 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.8530(8)
_cell_length_b                   4.27030(10)
_cell_length_c                   21.8431(9)
_cell_angle_alpha                90
_cell_angle_beta                 118.052(5)
_cell_angle_gamma                90
_cell_volume                     1716.59(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8272
_cell_measurement_theta_min      4.0230
_cell_measurement_theta_max      75.8420

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    44.373
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.0093
_exptl_absorpt_correction_T_max  0.0784
_exptl_absorpt_correction_T_ave  0.0454
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            10570
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.055
_diffrn_reflns_theta_max         66.989
_diffrn_reflns_theta_full        66.989
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3047
_reflns_number_gt                2949
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.1404P)²+0.4715P] 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         3047
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
N1 N 0.1503(4) 0.3955(19) 0.2324(4) 0.0553(16) Uani 1 1 d . . . . .
O2B O 0.4073(3) 0.4353(17) 0.3648(3) 0.0586(14) Uani 1 1 d . . . . .
O1 O 0.3574(4) 0.128(2) 0.2689(4) 0.0688(18) Uani 1 1 d . . . . .
C11 C 0.3506(5) 0.306(2) 0.3089(5) 0.0543(19) Uani 1 1 d . . . . .
C13 C 0.2164(5) 0.317(2) 0.2440(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.221037 0.193406 0.210179 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2797(5) 0.405(2) 0.3031(4) 0.0514(18) Uani 1 1 d . . . . .
C15 C 0.2031(5) 0.666(3) 0.3414(5) 0.058(2) Uani 1 1 d . . . . .
H15 H 0.196677 0.786224 0.374638 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1437(4) 0.569(2) 0.2811(4) 0.0506(17) Uani 1 1 d . . . . .
H14 H 0.096460 0.625023 0.273585 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2736(4) 0.585(2) 0.3530(4) 0.0527(18) Uani 1 1 d . . . . .
H16 H 0.315421 0.650929 0.393678 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4770(5) 0.371(2) 0.3717(4) 0.0509(17) Uani 1 1 d . . . . .
C1 C 0.5229(6) 0.183(3) 0.4252(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.507255 0.093216 0.455689 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5930(5) 0.125(2) 0.4347(4) 0.0522(18) Uani 1 1 d . . . . .
C5 C 0.6148(6) 0.262(2) 0.3876(5) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.4972(5) 0.512(2) 0.3253(4) 0.0558(19) Uani 1 1 d . . . . .
H3 H 0.464644 0.644285 0.289033 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5662(5) 0.451(2) 0.3343(4) 0.0559(19) Uani 1 1 d . . . . .
H4 H 0.580728 0.542045 0.303083 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6436(5) -0.068(2) 0.4895(4) 0.0551(19) Uani 1 1 d . . . . .
H9 H 0.630089 -0.158171 0.521522 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6856(5) 0.192(2) 0.3970(5) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.700477 0.276457 0.365426 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7113(5) -0.125(3) 0.4963(5) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.744210 -0.255434 0.532931 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7326(5) 0.007(2) 0.4497(5) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.779801 -0.032441 0.455013 0.073 Uiso 1 1 calc R U . . .
Hg1 Hg 0.04390(2) 0.28592(10) 0.11571(2) 0.0552(2) Uani 1 1 d . . . . .
I1 I 0.11007(3) -0.10320(13) 0.07002(3) 0.0515(2) Uani 1 1 d . . . . .
I2 I -0.05426(3) 0.61727(13) 0.13027(3) 0.0554(2) 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
N1 C13 1.321(13) . ?
N1 C14 1.356(12) . ?
N1 Hg1 2.514(7) . ?
O2B C11 1.354(12) . ?
O2B C2 1.417(11) . ?
O1 C11 1.217(12) . ?
C11 C12 1.484(13) . ?
C13 C12 1.396(13) . ?
C12 C16 1.387(13) . ?
C15 C14 1.380(13) . ?
C15 C16 1.411(13) . ?
C2 C1 1.367(14) . ?
C2 C3 1.403(13) . ?
C1 C10 1.398(14) . ?
C10 C9 1.427(13) . ?
C10 C5 1.432(13) . ?
C5 C4 1.386(14) . ?
C5 C6 1.425(15) . ?
C3 C4 1.381(13) . ?
C9 C8 1.371(14) . ?
C6 C7 1.358(15) . ?
C8 C7 1.408(15) . ?
Hg1 I2 2.6277(6) . ?
Hg1 I1 2.6374(6) . ?
Hg1 I1 3.3166(7) 1_565 ?

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
C13 N1 C14 118.0(8) . . ?
C13 N1 Hg1 119.4(6) . . ?
C14 N1 Hg1 122.0(5) . . ?
C11 O2B C2 115.7(7) . . ?
O1 C11 O2B 123.8(9) . . ?
O1 C11 C12 124.3(9) . . ?
O2B C11 C12 111.9(8) . . ?
N1 C13 C12 123.9(8) . . ?
C16 C12 C13 118.6(8) . . ?
C16 C12 C11 123.1(8) . . ?
C13 C12 C11 118.3(8) . . ?
C14 C15 C16 119.3(8) . . ?
N1 C14 C15 122.4(8) . . ?
C12 C16 C15 117.9(8) . . ?
C1 C2 C3 122.8(9) . . ?
C1 C2 O2B 118.4(8) . . ?
C3 C2 O2B 118.8(8) . . ?
C2 C1 C10 119.5(8) . . ?
C1 C10 C9 122.4(8) . . ?
C1 C10 C5 118.9(9) . . ?
C9 C10 C5 118.7(8) . . ?
C4 C5 C6 122.9(9) . . ?
C4 C5 C10 119.2(9) . . ?
C6 C5 C10 117.9(9) . . ?
C4 C3 C2 117.6(9) . . ?
C3 C4 C5 122.0(8) . . ?
C8 C9 C10 120.8(9) . . ?
C7 C6 C5 122.1(9) . . ?
C9 C8 C7 120.6(9) . . ?
C6 C7 C8 119.9(9) . . ?
N1 Hg1 I2 98.25(18) . . ?
N1 Hg1 I1 97.55(18) . . ?
I2 Hg1 I1 163.93(2) . . ?
N1 Hg1 I1 82.24(18) . 1_565 ?
I2 Hg1 I1 94.063(18) . 1_565 ?
I1 Hg1 I1 90.916(17) . 1_565 ?
Hg1 I1 Hg1 90.917(17) . 1_545 ?

_refine_diff_density_max         3.907
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.414

####################################################################### 
# 
# 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_shelx2
_database_code_depnum_ccdc_archive 'CCDC 1960521'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Br2 Hg N2 O4'
_chemical_formula_sum            'C32 H22 Br2 Hg N2 O4'
_chemical_formula_weight         858.92

# start Validation Reply Form
_vrf_PLAT971_shelx2              
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Hg1             4.34 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.0059(2)
_cell_length_b                   12.7359(3)
_cell_length_c                   28.1343(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.936(2)
_cell_angle_gamma                90
_cell_volume                     2864.87(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10945
_cell_measurement_theta_min      4.6500
_cell_measurement_theta_max      74.3700

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0200
_exptl_absorpt_coefficient_mu    13.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1649
_exptl_absorpt_correction_T_max  0.2611
_exptl_absorpt_correction_T_ave  0.2086
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            30375
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.146
_diffrn_reflns_theta_max         75.893
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5833
_reflns_number_gt                5152
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.0178P)²+64.4681P] 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         5833
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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
C22 C 0.5325(16) 0.0590(10) 0.3750(5) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.516115 -0.005936 0.390713 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4735(16) 0.0719(11) 0.3290(5) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.419078 0.014536 0.313153 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4905(17) 0.1671(10) 0.3043(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.449471 0.174044 0.272122 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5694(14) 0.2512(10) 0.3283(4) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.578083 0.317207 0.312884 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6364(13) 0.2379(9) 0.3756(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.9784(14) 0.2992(8) 0.0917(4) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.8484(15) 0.2366(10) 0.1013(4) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.760095 0.263738 0.118961 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8418(15) 0.1328(10) 0.0857(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.750466 0.088945 0.092841 0.058 Uiso 1 1 calc R U . . .
C4 C 0.9684(15) 0.0952(9) 0.0599(4) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.963710 0.024757 0.048842 0.056 Uiso 1 1 calc R U . . .
C5 C 1.1083(14) 0.1593(9) 0.0492(4) 0.041(2) Uani 1 1 d . . . . .
C6 C 1.2442(16) 0.1230(11) 0.0232(5) 0.054(3) Uani 1 1 d . . . . .
H6 H 1.243158 0.053049 0.011436 0.065 Uiso 1 1 calc R U . . .
C7 C 1.3753(17) 0.1865(12) 0.0149(5) 0.059(3) Uani 1 1 d . . . . .
H7 H 1.465873 0.159918 -0.002061 0.071 Uiso 1 1 calc R U . . .
C8 C 1.3794(18) 0.2908(12) 0.0309(5) 0.061(4) Uani 1 1 d . . . . .
H8 H 1.471437 0.334965 0.024692 0.074 Uiso 1 1 calc R U . . .
C9 C 1.2501(16) 0.3278(10) 0.0552(4) 0.051(3) Uani 1 1 d . . . . .
H9 H 1.252392 0.398732 0.065728 0.061 Uiso 1 1 calc R U . . .
C10 C 1.1119(15) 0.2641(9) 0.0656(4) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.8949(16) 0.4787(9) 0.0902(4) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.9139(16) 0.5784(9) 0.1163(4) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.9982(13) 0.5857(8) 0.1603(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 1.052415 0.524699 0.172989 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9302(15) 0.7590(9) 0.1675(4) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.933470 0.822209 0.185408 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8453(16) 0.7593(9) 0.1233(4) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.795133 0.821962 0.111040 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8347(16) 0.6674(9) 0.0973(4) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.774852 0.664966 0.067288 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7261(14) 0.3177(9) 0.4003(4) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.7905(15) 0.3063(9) 0.4449(4) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.849479 0.362393 0.460438 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7696(15) 0.2101(10) 0.4684(4) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.815399 0.201458 0.499952 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6861(14) 0.1299(9) 0.4470(4) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.672832 0.065680 0.463538 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6172(14) 0.1411(9) 0.3994(4) 0.041(2) Uani 1 1 d . . . . .
C27 C 0.6342(15) 0.4877(9) 0.3756(4) 0.044(3) Uani 1 1 d . . . . .
C28 C 0.6823(13) 0.5820(9) 0.3481(4) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.8296(14) 0.5851(8) 0.3238(4) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.896960 0.523806 0.323135 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7796(14) 0.7570(9) 0.3017(4) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.814127 0.818516 0.285766 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6303(15) 0.7592(9) 0.3239(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.562851 0.820645 0.323078 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5810(15) 0.6709(9) 0.3473(4) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.478367 0.670340 0.362781 0.053 Uiso 1 1 calc R U . . .
Br1 Br 1.19496(16) 0.87085(10) 0.27155(5) 0.0484(3) Uani 1 1 d . . . . .
Br2 Br 1.26394(16) 0.50202(10) 0.28022(5) 0.0505(3) Uani 1 1 d . . . . .
Hg1 Hg 1.14408(6) 0.67806(4) 0.26311(2) 0.04192(15) Uani 1 1 d . . . . .
N1 N 1.0077(11) 0.6745(8) 0.1863(3) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.8794(11) 0.6712(7) 0.3014(3) 0.039(2) Uani 1 1 d . . . . .
O1 O 0.8041(15) 0.4650(8) 0.0555(4) 0.076(3) Uani 1 1 d . . . . .
O2A O 0.9909(10) 0.4013(6) 0.1106(3) 0.0465(19) Uani 1 1 d . . . . .
O3 O 0.5082(10) 0.4780(7) 0.3953(3) 0.051(2) Uani 1 1 d . . . . .
O4 O 0.7557(10) 0.4128(6) 0.3754(3) 0.0457(19) 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
C22 C23 1.364(18) . ?
C22 C21 1.405(16) . ?
C23 C24 1.409(19) . ?
C24 C25 1.399(18) . ?
C25 C26 1.419(16) . ?
C26 C17 1.409(15) . ?
C26 C21 1.415(16) . ?
C1 C2 1.348(16) . ?
C1 C10 1.402(16) . ?
C1 O2A 1.406(12) . ?
C2 C3 1.394(17) . ?
C3 C4 1.362(17) . ?
C4 C5 1.431(16) . ?
C5 C10 1.410(16) . ?
C5 C6 1.420(16) . ?
C6 C7 1.355(19) . ?
C7 C8 1.40(2) . ?
C8 C9 1.355(19) . ?
C9 C10 1.414(17) . ?
C11 O1 1.200(15) . ?
C11 O2A 1.359(14) . ?
C11 C12 1.471(16) . ?
C12 C13 1.383(16) . ?
C12 C16 1.393(16) . ?
C13 N1 1.345(14) . ?
C14 N1 1.338(15) . ?
C14 C15 1.386(17) . ?
C15 C16 1.380(16) . ?
C17 C18 1.340(16) . ?
C17 O4 1.425(13) . ?
C18 C19 1.406(16) . ?
C19 C20 1.346(17) . ?
C20 C21 1.428(16) . ?
C27 O3 1.183(14) . ?
C27 O4 1.363(14) . ?
C27 C28 1.489(16) . ?
C28 C32 1.392(16) . ?
C28 C29 1.394(15) . ?
C29 N2 1.336(14) . ?
C30 N2 1.354(14) . ?
C30 C31 1.378(16) . ?
C31 C32 1.371(16) . ?
Br1 Hg1 2.4983(13) . ?
Br2 Hg1 2.4763(13) . ?
Hg1 N1 2.372(9) . ?
Hg1 N2 2.428(9) . ?

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
C23 C22 C21 120.6(12) . . ?
C22 C23 C24 122.3(12) . . ?
C25 C24 C23 118.2(12) . . ?
C24 C25 C26 120.1(12) . . ?
C17 C26 C21 117.4(10) . . ?
C17 C26 C25 122.4(11) . . ?
C21 C26 C25 120.2(11) . . ?
C2 C1 C10 122.2(10) . . ?
C2 C1 O2A 120.8(11) . . ?
C10 C1 O2A 116.8(10) . . ?
C1 C2 C3 121.0(11) . . ?
C4 C3 C2 118.9(11) . . ?
C3 C4 C5 121.5(11) . . ?
C10 C5 C6 118.2(11) . . ?
C10 C5 C4 118.3(11) . . ?
C6 C5 C4 123.4(11) . . ?
C7 C6 C5 121.0(13) . . ?
C6 C7 C8 121.0(13) . . ?
C9 C8 C7 119.1(13) . . ?
C8 C9 C10 122.0(13) . . ?
C1 C10 C5 118.0(11) . . ?
C1 C10 C9 123.4(11) . . ?
C5 C10 C9 118.6(11) . . ?
O1 C11 O2A 123.0(11) . . ?
O1 C11 C12 125.1(11) . . ?
O2A C11 C12 111.9(10) . . ?
C13 C12 C16 118.7(10) . . ?
C13 C12 C11 122.6(11) . . ?
C16 C12 C11 118.5(11) . . ?
N1 C13 C12 123.6(10) . . ?
N1 C14 C15 123.6(11) . . ?
C16 C15 C14 119.1(11) . . ?
C15 C16 C12 118.2(11) . . ?
C18 C17 C26 123.1(11) . . ?
C18 C17 O4 119.2(10) . . ?
C26 C17 O4 117.6(10) . . ?
C17 C18 C19 119.0(11) . . ?
C20 C19 C18 121.3(11) . . ?
C19 C20 C21 120.2(11) . . ?
C22 C21 C26 118.6(11) . . ?
C22 C21 C20 122.4(11) . . ?
C26 C21 C20 119.0(10) . . ?
O3 C27 O4 123.6(11) . . ?
O3 C27 C28 125.3(11) . . ?
O4 C27 C28 111.0(10) . . ?
C32 C28 C29 118.3(10) . . ?
C32 C28 C27 119.9(10) . . ?
C29 C28 C27 121.7(10) . . ?
N2 C29 C28 122.4(10) . . ?
N2 C30 C31 123.0(10) . . ?
C32 C31 C30 118.6(11) . . ?
C31 C32 C28 119.6(11) . . ?
N1 Hg1 N2 91.9(3) . . ?
N1 Hg1 Br2 108.4(2) . . ?
N2 Hg1 Br2 102.7(2) . . ?
N1 Hg1 Br1 99.8(2) . . ?
N2 Hg1 Br1 97.7(2) . . ?
Br2 Hg1 Br1 144.26(5) . . ?
C14 N1 C13 116.7(10) . . ?
C14 N1 Hg1 121.8(8) . . ?
C13 N1 Hg1 121.4(8) . . ?
C29 N2 C30 118.0(10) . . ?
C29 N2 Hg1 121.8(7) . . ?
C30 N2 Hg1 120.1(7) . . ?
C11 O2A C1 118.9(9) . . ?
C27 O4 C17 117.2(9) . . ?

_refine_diff_density_max         3.979
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_shelx11
_database_code_depnum_ccdc_archive 'CCDC 1960530'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 Br2 Hg N4 O4'
_chemical_formula_weight         860.73

# start Validation Reply Form
_vrf_PLAT971_shelx11             
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From Hg1             3.20 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Br Br -0.6760 1.2810 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2920 7.6850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   34.7132(10)
_cell_length_b                   5.6591(2)
_cell_length_c                   14.4049(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.757(3)
_cell_angle_gamma                90
_cell_volume                     2736.44(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11314
_cell_measurement_theta_min      5.2480
_cell_measurement_theta_max      75.4460

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0200
_exptl_absorpt_coefficient_mu    13.889
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1454
_exptl_absorpt_correction_T_max  0.2511
_exptl_absorpt_correction_T_ave  0.2242
_exptl_crystal_size_rad          0.1000
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            20329
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.271
_diffrn_reflns_theta_max         76.176
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2817
_reflns_number_gt                2777
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.0790P)²+3.2420P] 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         2817
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Hg1 Hg 0.000000 0.51887(4) 0.250000 0.02918(13) Uani 1 2 d S T P . .
Br1 Br -0.03274(2) 0.61553(8) 0.08154(3) 0.03488(15) Uani 1 1 d . . . . .
O2B O 0.12616(13) -0.0062(5) 0.4697(3) 0.0351(8) Uani 1 1 d . . . . .
O1 O 0.14260(10) -0.3427(6) 0.4044(2) 0.0424(7) Uani 1 1 d . . . . .
N2 N 0.09391(10) -0.1960(7) 0.2276(3) 0.0328(7) Uani 1 1 d . . . . .
N1 N 0.04746(9) 0.2073(7) 0.2305(2) 0.0318(7) Uani 1 1 d . . . . .
C5 C 0.18132(12) -0.1527(8) 0.7569(3) 0.0307(8) Uani 1 1 d . . . . .
C13 C 0.07505(13) 0.1366(8) 0.3081(3) 0.0329(8) Uani 1 1 d . . . . .
H13 H 0.079666 0.227968 0.365167 0.040 Uiso 1 1 calc R U . . .
C14 C 0.04373(13) 0.0812(9) 0.1506(3) 0.0339(8) Uani 1 1 d . . . . .
H14 H 0.024590 0.126543 0.093669 0.041 Uiso 1 1 calc R U . . .
C12 C 0.09721(13) -0.0681(9) 0.3072(3) 0.0297(8) Uani 1 1 d . . . . .
C15 C 0.06757(13) -0.1169(8) 0.1495(3) 0.0350(9) Uani 1 1 d . . . . .
H15 H 0.064920 -0.198829 0.090639 0.042 Uiso 1 1 calc R U . . .
C11 C 0.12511(12) -0.1598(8) 0.3976(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.17298(12) 0.0917(8) 0.6134(3) 0.0316(8) Uani 1 1 d . . . . .
H1 H 0.179159 0.228770 0.581996 0.038 Uiso 1 1 calc R U . . .
C10 C 0.19174(13) 0.0531(8) 0.7129(3) 0.0299(8) Uani 1 1 d . . . . .
C2 C 0.14665(13) -0.0663(9) 0.5648(3) 0.0326(9) Uani 1 1 d . . . . .
C6 C 0.19957(12) -0.1931(8) 0.8567(3) 0.0350(8) Uani 1 1 d . . . . .
H6 H 0.193018 -0.330382 0.887484 0.042 Uiso 1 1 calc R U . . .
C3 C 0.13645(12) -0.2748(8) 0.6074(3) 0.0355(9) Uani 1 1 d . . . . .
H3 H 0.118130 -0.384647 0.570407 0.043 Uiso 1 1 calc R U . . .
C9 C 0.21972(12) 0.2143(8) 0.7680(3) 0.0347(8) Uani 1 1 d . . . . .
H9 H 0.226697 0.353127 0.739006 0.042 Uiso 1 1 calc R U . . .
C4 C 0.15338(12) -0.3157(7) 0.7027(3) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.146431 -0.453181 0.732664 0.041 Uiso 1 1 calc R U . . .
C7 C 0.22624(17) -0.0349(9) 0.9072(4) 0.0374(10) Uani 1 1 d . . . . .
H7 H 0.238092 -0.062217 0.973430 0.045 Uiso 1 1 calc R U . . .
C8 C 0.23663(13) 0.1697(8) 0.8629(3) 0.0375(9) Uani 1 1 d . . . . .
H8 H 0.255549 0.277314 0.899342 0.045 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 Br1 2.4647(4) . ?
Hg1 Br1 2.4647(4) 2 ?
Hg1 N1 2.477(3) 2 ?
Hg1 N1 2.477(3) . ?
O2B C11 1.347(6) . ?
O2B C2 1.415(6) . ?
O1 C11 1.191(6) . ?
N2 C15 1.333(6) . ?
N2 C12 1.336(6) . ?
N1 C14 1.332(6) . ?
N1 C13 1.335(5) . ?
C5 C10 1.416(6) . ?
C5 C4 1.419(6) . ?
C5 C6 1.435(6) . ?
C13 C12 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(7) . ?
C14 H14 0.9500 . ?
C12 C11 1.504(6) . ?
C15 H15 0.9500 . ?
C1 C2 1.341(7) . ?
C1 C10 1.432(7) . ?
C1 H1 0.9500 . ?
C10 C9 1.419(6) . ?
C2 C3 1.416(7) . ?
C6 C7 1.358(7) . ?
C6 H6 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C9 C8 1.366(6) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C7 C8 1.413(7) . ?
C7 H7 0.9500 . ?
C8 H8 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
Br1 Hg1 Br1 154.36(2) . 2 ?
Br1 Hg1 N1 96.70(8) . 2 ?
Br1 Hg1 N1 101.49(8) 2 2 ?
Br1 Hg1 N1 101.49(8) . . ?
Br1 Hg1 N1 96.70(8) 2 . ?
N1 Hg1 N1 89.26(16) 2 . ?
C11 O2B C2 119.9(4) . . ?
C15 N2 C12 115.7(4) . . ?
C14 N1 C13 117.0(4) . . ?
C14 N1 Hg1 124.0(3) . . ?
C13 N1 Hg1 118.3(3) . . ?
C10 C5 C4 120.4(4) . . ?
C10 C5 C6 118.8(4) . . ?
C4 C5 C6 120.9(4) . . ?
N1 C13 C12 121.5(4) . . ?
N1 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N1 C14 C15 120.9(4) . . ?
N1 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N2 C12 C13 122.1(4) . . ?
N2 C12 C11 116.9(4) . . ?
C13 C12 C11 121.0(4) . . ?
N2 C15 C14 122.8(4) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
O1 C11 O2B 125.8(4) . . ?
O1 C11 C12 125.0(4) . . ?
O2B C11 C12 109.2(4) . . ?
C2 C1 C10 119.8(4) . . ?
C2 C1 H1 120.1 . . ?
C10 C1 H1 120.1 . . ?
C5 C10 C9 119.7(4) . . ?
C5 C10 C1 118.0(4) . . ?
C9 C10 C1 122.3(4) . . ?
C1 C2 O2B 117.0(4) . . ?
C1 C2 C3 122.8(4) . . ?
O2B C2 C3 120.0(4) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?

_refine_diff_density_max         2.985
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_shelx9
_database_code_depnum_ccdc_archive 'CCDC 1960528'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Hg I2 N4 O4'
_chemical_formula_sum            'C30 H20 Hg I2 N4 O4'
_chemical_formula_weight         954.89

# start Validation Reply Form
_vrf_RINTA01_shelx9              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This is due to the poor quality of crystal.
;
_vrf_PLAT020_shelx9              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.321 Report
RESPONSE: This is due to the poor quality of crystal.
;
_vrf_PLAT971_shelx9              
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Hg1             3.69 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of mercury. 
This alert, probably due to difficulties in absorption correction.
;
# end Validation Reply Form


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'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   36.26(3)
_cell_length_b                   5.382(3)
_cell_length_c                   15.592(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.81(3)
_cell_angle_gamma                90
_cell_volume                     2967(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3383
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      33.7

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.310
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.323
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.1285
_exptl_absorpt_correction_T_max  0.2363
_exptl_absorpt_correction_T_ave  0.1645
_exptl_crystal_size_rad          0.2000
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            15465
_diffrn_reflns_av_unetI/netI     0.1941
_diffrn_reflns_av_R_equivalents  0.3212
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3555
_reflns_number_gt                2599
_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_cell_refinement       
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction        
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    '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)+(0.0023P)²] 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         3555
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_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
C1 C 0.8264(3) 0.874(2) 0.8100(8) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.7987(3) 0.705(2) 0.7859(8) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.798807 0.589875 0.739741 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7688(3) 0.706(3) 0.8333(10) 0.076(4) Uani 1 1 d . . . . .
H3 H 0.748417 0.592047 0.817217 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7691(3) 0.868(3) 0.9007(10) 0.076(4) Uani 1 1 d . . . . .
H4 H 0.748963 0.867729 0.930528 0.091 Uiso 1 1 calc R U . . .
C5 C 0.7995(3) 1.036(2) 0.9261(9) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.8027(4) 1.202(3) 0.9987(10) 0.082(4) Uani 1 1 d . . . . .
H6 H 0.784132 1.196459 1.033119 0.098 Uiso 1 1 calc R U . . .
C7 C 0.8315(5) 1.367(3) 1.0198(12) 0.096(5) Uani 1 1 d . . . . .
H7 H 0.832565 1.476970 1.067976 0.115 Uiso 1 1 calc R U . . .
C8 C 0.8583(5) 1.377(3) 0.9736(13) 0.091(5) Uani 1 1 d . . . . .
H8 H 0.877759 1.498481 0.988582 0.109 Uiso 1 1 calc R U . . .
C9 C 0.8587(3) 1.216(3) 0.9041(10) 0.078(4) Uani 1 1 d . . . . .
H9 H 0.878724 1.223275 0.873854 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8289(3) 1.041(2) 0.8786(8) 0.057(2) Uani 1 1 d . . . . .
C11 C 0.8593(3) 1.029(3) 0.7055(9) 0.067(3) Uani 1 1 d . . . . .
C12 C 0.8942(3) 0.978(2) 0.6710(8) 0.058(2) Uani 1 1 d . . . . .
C13 C 0.9186(3) 0.792(2) 0.7049(9) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.913955 0.695244 0.752417 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9535(3) 0.888(2) 0.6054(8) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.974208 0.857801 0.578731 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9296(3) 1.078(3) 0.5734(10) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.934547 1.177149 0.526726 0.087 Uiso 1 1 calc R U . . .
Hg1 Hg 1.000000 0.44151(13) 0.750000 0.0603(2) Uani 1 2 d S T P . .
I1 I 1.03445(2) 0.3363(2) 0.62341(6) 0.0800(3) Uani 1 1 d . . . . .
N1 N 0.9496(2) 0.7437(19) 0.6714(6) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.8993(3) 1.128(2) 0.6065(7) 0.066(2) Uani 1 1 d . . . . .
O1 O 0.8575(2) 0.8558(17) 0.7684(6) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.8370(3) 1.192(2) 0.6840(7) 0.088(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.346(17) . ?
C1 C10 1.383(18) . ?
C1 O1 1.425(13) . ?
C2 C3 1.441(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.43(2) . ?
C5 C10 1.428(15) . ?
C6 C7 1.36(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.33(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(18) . ?
C9 H9 0.9500 . ?
C11 O2 1.193(15) . ?
C11 O1 1.364(15) . ?
C11 C12 1.505(15) . ?
C12 N2 1.334(15) . ?
C12 C13 1.360(16) . ?
C13 N1 1.367(13) . ?
C13 H13 0.9500 . ?
C14 N1 1.323(15) . ?
C14 C15 1.359(18) . ?
C14 H14 0.9500 . ?
C15 N2 1.342(15) . ?
C15 H15 0.9500 . ?
Hg1 N1 2.548(10) 2_756 ?
Hg1 N1 2.548(9) . ?
Hg1 I1 2.6210(17) 2_756 ?
Hg1 I1 2.6211(16) . ?

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
C2 C1 C10 124.9(10) . . ?
C2 C1 O1 116.4(11) . . ?
C10 C1 O1 118.2(10) . . ?
C1 C2 C3 117.0(11) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 121.3(11) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.0(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 123.0(12) . . ?
C4 C5 C10 119.5(12) . . ?
C6 C5 C10 117.5(12) . . ?
C7 C6 C5 121.8(14) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 120.7(15) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.0(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 119.6(13) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C1 C10 C9 124.3(11) . . ?
C1 C10 C5 117.4(11) . . ?
C9 C10 C5 118.3(12) . . ?
O2 C11 O1 124.6(10) . . ?
O2 C11 C12 127.2(12) . . ?
O1 C11 C12 108.2(9) . . ?
N2 C12 C13 123.5(10) . . ?
N2 C12 C11 115.3(10) . . ?
C13 C12 C11 121.2(10) . . ?
C12 C13 N1 120.6(10) . . ?
C12 C13 H13 119.7 . . ?
N1 C13 H13 119.7 . . ?
N1 C14 C15 124.0(10) . . ?
N1 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
N2 C15 C14 121.2(11) . . ?
N2 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N1 Hg1 N1 100.7(5) 2_756 . ?
N1 Hg1 I1 100.75(19) 2_756 2_756 ?
N1 Hg1 I1 95.12(19) . 2_756 ?
N1 Hg1 I1 95.13(19) 2_756 . ?
N1 Hg1 I1 100.75(19) . . ?
I1 Hg1 I1 155.04(7) 2_756 . ?
C14 N1 C13 115.1(9) . . ?
C14 N1 Hg1 124.1(6) . . ?
C13 N1 Hg1 120.1(7) . . ?
C12 N2 C15 115.6(10) . . ?
C11 O1 C1 116.7(8) . . ?

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
C10 C1 C2 C3 2.7(18) . . . . ?
O1 C1 C2 C3 174.2(10) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 -176.9(12) . . . . ?
C3 C4 C5 C10 2.3(19) . . . . ?
C4 C5 C6 C7 -177.7(14) . . . . ?
C10 C5 C6 C7 3.1(19) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C2 C1 C10 C9 179.1(12) . . . . ?
O1 C1 C10 C9 7.7(18) . . . . ?
C2 C1 C10 C5 -1.4(18) . . . . ?
O1 C1 C10 C5 -172.8(9) . . . . ?
C8 C9 C10 C1 179.3(13) . . . . ?
C8 C9 C10 C5 -0.3(18) . . . . ?
C4 C5 C10 C1 -1.2(17) . . . . ?
C6 C5 C10 C1 178.0(11) . . . . ?
C4 C5 C10 C9 178.4(12) . . . . ?
C6 C5 C10 C9 -2.4(16) . . . . ?
O2 C11 C12 N2 -3(2) . . . . ?
O1 C11 C12 N2 178.0(12) . . . . ?
O2 C11 C12 C13 176.1(16) . . . . ?
O1 C11 C12 C13 -2.6(18) . . . . ?
N2 C12 C13 N1 -2(2) . . . . ?
C11 C12 C13 N1 178.2(12) . . . . ?
N1 C14 C15 N2 -2(2) . . . . ?
C15 C14 N1 C13 2.1(18) . . . . ?
C15 C14 N1 Hg1 -168.4(10) . . . . ?
C12 C13 N1 C14 -0.1(17) . . . . ?
C12 C13 N1 Hg1 170.7(10) . . . . ?
C13 C12 N2 C15 3(2) . . . . ?
C11 C12 N2 C15 -177.8(12) . . . . ?
C14 C15 N2 C12 -1(2) . . . . ?
O2 C11 O1 C1 1(2) . . . . ?
C12 C11 O1 C1 179.5(10) . . . . ?
C2 C1 O1 C11 105.4(14) . . . . ?
C10 C1 O1 C11 -82.5(14) . . . . ?

_refine_diff_density_max         3.232
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_shelx10
_database_code_depnum_ccdc_archive 'CCDC 1960529'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 Cl2 Hg N4 O4'
_chemical_formula_weight         771.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   34.2446(4)
_cell_length_b                   5.66170(10)
_cell_length_c                   14.1129(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.8640(10)
_cell_angle_gamma                90
_cell_volume                     2656.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17215
_cell_measurement_theta_min      5.2640
_cell_measurement_theta_max      76.0240

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0400
_exptl_absorpt_coefficient_mu    12.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_T_max  0.5242
_exptl_absorpt_correction_T_ave  0.5029
_exptl_crystal_size_rad          0.0400
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2603
_diffrn_reflns_number            20170
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.322
_diffrn_reflns_theta_max         73.985
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2682
_reflns_number_gt                2651
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_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)+(0.0370P)²+5.8980P] 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         2682
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
C3 C 0.36535(8) -0.2761(5) 0.3949(2) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.384182 -0.384791 0.431544 0.022 Uiso 1 1 calc R U . . .
N1 N 0.45402(7) 0.2222(4) 0.77471(17) 0.0172(5) Uani 1 1 d . . . . .
Hg1 Hg 0.500000 0.54113(2) 0.750000 0.01557(7) Uani 1 2 d S T P . .
Cl1 Cl 0.53205(2) 0.61850(13) 0.91295(5) 0.02186(15) Uani 1 1 d . . . . .
O2B O 0.37593(7) -0.0058(4) 0.53369(16) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.40544(9) -0.0624(5) 0.6987(2) 0.0156(6) Uani 1 1 d . . . . .
C10 C 0.30941(9) 0.0512(4) 0.2892(2) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.40986(7) -0.1911(4) 0.77993(18) 0.0180(5) Uani 1 1 d . . . . .
O1 O 0.36059(6) -0.3447(4) 0.60245(16) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.35493(9) -0.0689(5) 0.4389(2) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.28114(8) 0.2120(5) 0.2339(2) 0.0168(5) Uani 1 1 d . . . . .
H9 H 0.274160 0.350739 0.263977 0.020 Uiso 1 1 calc R U . . .
C7 C 0.27421(10) -0.0360(5) 0.0918(2) 0.0196(6) Uani 1 1 d . . . . .
H7 H 0.262271 -0.063379 0.024643 0.024 Uiso 1 1 calc R U . . .
C13 C 0.42674(8) 0.1459(5) 0.6960(2) 0.0181(5) Uani 1 1 d . . . . .
H13 H 0.421858 0.235450 0.637451 0.022 Uiso 1 1 calc R U . . .
C14 C 0.45843(9) 0.0953(6) 0.8564(2) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.477314 0.144602 0.913911 0.022 Uiso 1 1 calc R U . . .
C5 C 0.31957(8) -0.1564(5) 0.2433(2) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.30120(8) -0.1947(5) 0.1430(2) 0.0176(5) Uani 1 1 d . . . . .
H6 H 0.307763 -0.332044 0.111377 0.021 Uiso 1 1 calc R U . . .
C15 C 0.43576(9) -0.1084(6) 0.8588(2) 0.0198(5) Uani 1 1 d . . . . .
H15 H 0.438920 -0.190962 0.918715 0.024 Uiso 1 1 calc R U . . .
C11 C 0.37771(8) -0.1594(5) 0.6081(2) 0.0167(5) Uani 1 1 d . . . . .
C4 C 0.34789(8) -0.3177(5) 0.2986(2) 0.0174(5) Uani 1 1 d . . . . .
H4 H 0.354766 -0.456244 0.268260 0.021 Uiso 1 1 calc R U . . .
C1 C 0.32819(8) 0.0924(5) 0.3891(2) 0.0158(5) Uani 1 1 d . . . . .
H1 H 0.322161 0.230852 0.420895 0.019 Uiso 1 1 calc R U . . .
C8 C 0.26387(8) 0.1687(5) 0.1378(2) 0.0189(5) Uani 1 1 d . . . . .
H8 H 0.244802 0.276884 0.101594 0.023 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
C3 C4 1.367(4) . ?
C3 C2 1.413(4) . ?
C3 H3 0.9500 . ?
N1 C14 1.337(4) . ?
N1 C13 1.340(4) . ?
N1 Hg1 2.475(2) . ?
Hg1 Cl1 2.3400(7) . ?
Hg1 Cl1 2.3401(7) 2_656 ?
O2B C11 1.353(4) . ?
O2B C2 1.405(4) . ?
C12 N2 1.336(4) . ?
C12 C13 1.392(4) . ?
C12 C11 1.503(4) . ?
C10 C9 1.419(4) . ?
C10 C1 1.422(4) . ?
C10 C5 1.424(4) . ?
N2 C15 1.331(4) . ?
O1 C11 1.195(4) . ?
C2 C1 1.363(4) . ?
C9 C8 1.366(4) . ?
C9 H9 0.9500 . ?
C7 C6 1.366(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C5 C6 1.421(4) . ?
C5 C4 1.422(4) . ?
C6 H6 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C8 H8 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
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C14 N1 C13 117.0(3) . . ?
C14 N1 Hg1 124.73(19) . . ?
C13 N1 Hg1 117.34(18) . . ?
Cl1 Hg1 Cl1 158.42(4) . 2_656 ?
Cl1 Hg1 N1 96.35(6) . 2_656 ?
Cl1 Hg1 N1 99.35(6) 2_656 2_656 ?
Cl1 Hg1 N1 99.35(6) . . ?
Cl1 Hg1 N1 96.35(6) 2_656 . ?
N1 Hg1 N1 86.29(11) 2_656 . ?
C11 O2B C2 119.6(2) . . ?
N2 C12 C13 122.2(3) . . ?
N2 C12 C11 116.7(2) . . ?
C13 C12 C11 121.0(3) . . ?
C9 C10 C1 121.8(2) . . ?
C9 C10 C5 119.2(3) . . ?
C1 C10 C5 119.0(3) . . ?
C15 N2 C12 116.2(3) . . ?
C1 C2 O2B 116.6(3) . . ?
C1 C2 C3 122.6(3) . . ?
O2B C2 C3 120.3(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N1 C13 C12 121.1(3) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N1 C14 C15 121.1(3) . . ?
N1 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 C10 118.7(3) . . ?
C4 C5 C10 119.3(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N2 C15 C14 122.3(3) . . ?
N2 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O1 C11 O2B 125.6(3) . . ?
O1 C11 C12 125.2(3) . . ?
O2B C11 C12 109.1(2) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C2 C1 C10 119.3(3) . . ?
C2 C1 H1 120.4 . . ?
C10 C1 H1 120.4 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?

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
C13 C12 N2 C15 0.3(4) . . . . ?
C11 C12 N2 C15 177.3(2) . . . . ?
C11 O2B C2 C1 130.9(3) . . . . ?
C11 O2B C2 C3 -56.9(4) . . . . ?
C4 C3 C2 C1 -0.2(4) . . . . ?
C4 C3 C2 O2B -172.0(3) . . . . ?
C1 C10 C9 C8 179.4(3) . . . . ?
C5 C10 C9 C8 -0.1(4) . . . . ?
C14 N1 C13 C12 -2.9(4) . . . . ?
Hg1 N1 C13 C12 166.6(2) . . . . ?
N2 C12 C13 N1 2.6(4) . . . . ?
C11 C12 C13 N1 -174.3(2) . . . . ?
C13 N1 C14 C15 0.5(4) . . . . ?
Hg1 N1 C14 C15 -168.1(2) . . . . ?
C9 C10 C5 C6 0.5(4) . . . . ?
C1 C10 C5 C6 -179.0(2) . . . . ?
C9 C10 C5 C4 -180.0(2) . . . . ?
C1 C10 C5 C4 0.5(4) . . . . ?
C8 C7 C6 C5 -0.4(4) . . . . ?
C4 C5 C6 C7 -179.8(3) . . . . ?
C10 C5 C6 C7 -0.3(4) . . . . ?
C12 N2 C15 C14 -2.7(4) . . . . ?
N1 C14 C15 N2 2.4(5) . . . . ?
C2 O2B C11 O1 -5.0(4) . . . . ?
C2 O2B C11 C12 173.7(2) . . . . ?
N2 C12 C11 O1 -2.7(4) . . . . ?
C13 C12 C11 O1 174.4(3) . . . . ?
N2 C12 C11 O2B 178.6(2) . . . . ?
C13 C12 C11 O2B -4.4(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C6 C5 C4 C3 179.6(2) . . . . ?
C10 C5 C4 C3 0.1(4) . . . . ?
O2B C2 C1 C10 172.9(2) . . . . ?
C3 C2 C1 C10 0.8(4) . . . . ?
C9 C10 C1 C2 179.6(3) . . . . ?
C5 C10 C1 C2 -0.9(4) . . . . ?
C10 C9 C8 C7 -0.5(4) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.132

