# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_FeSCNHg
_database_code_depnum_ccdc_archive 'CCDC 1894401'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Fe Hg N6 S4'
_chemical_formula_sum            'C16 H12 Fe Hg N6 S4'
_chemical_formula_weight         673.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.3667(7)
_cell_length_b                   20.5131(13)
_cell_length_c                   36.0076(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9873.0(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1980
_cell_measurement_theta_min      2.569
_cell_measurement_theta_max      26.102

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    7.151
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_correction_T_max  0.3436
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13417
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.251
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2186
_reflns_number_gt                1815
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL(Sheldrick, 2014)'
_computing_publication_material  SHELXL
_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)+(0.0411P)²+66.1057P] 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         2186
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Fe1 Fe 0.1250 0.45597(5) 0.1250 0.0289(2) Uani 1 2 d S T P . .
Hg1 Hg -0.1250 0.3750 0.00506(2) 0.05070(16) Uani 1 2 d S TU P . .
S1 S -0.05643(13) 0.28985(7) 0.05147(4) 0.0471(4) Uani 1 1 d . . . . .
S2 S 0.02926(13) 0.40052(12) -0.03156(6) 0.0820(7) Uani 1 1 d . U . . .
N1 N 0.0528(4) 0.3810(2) 0.09283(13) 0.0427(12) Uani 1 1 d . . . . .
N2 N -0.0536(4) 0.4723(2) -0.09018(13) 0.0445(12) Uani 1 1 d . . . . .
N3 N 0.2509(3) 0.4570(2) 0.08591(11) 0.0328(10) Uani 1 1 d . . . . .
C1 C 0.0084(4) 0.3441(3) 0.07546(14) 0.0344(12) Uani 1 1 d . . . . .
C2 C -0.0220(4) 0.4425(3) -0.06643(17) 0.0454(15) Uani 1 1 d . . . . .
C3 C 0.2369(4) 0.4538(3) 0.04905(14) 0.0350(12) Uani 1 1 d . . . . .
H3 H 0.1721 0.4504 0.0399 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3152(4) 0.4553(3) 0.02449(15) 0.0412(14) Uani 1 1 d . . . . .
H4 H 0.3022 0.4520 -0.0008 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4256(4) 0.4644(3) 0.07400(16) 0.0478(16) Uani 1 1 d . . . . .
H5 H 0.4900 0.4677 0.0836 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3447(4) 0.4626(3) 0.09781(16) 0.0441(15) Uani 1 1 d . . . . .
H6 H 0.3563 0.4654 0.1232 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4116(4) 0.4615(3) 0.03621(16) 0.0396(13) Uani 1 1 d . . . . .
C8 C 0.4981(5) 0.4665(3) 0.00923(18) 0.0530(17) Uani 1 1 d . . . . .
H8A H 0.4912 0.4332 -0.0097 0.064 Uiso 1 1 calc R U . . .
H8B H 0.5603 0.4587 0.0224 0.064 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
Fe1 N1 2.154(5) 11_454 ?
Fe1 N1 2.154(5) . ?
Fe1 N2 2.156(5) 19_666 ?
Fe1 N2 2.156(5) 17_565 ?
Fe1 N3 2.194(4) . ?
Fe1 N3 2.194(4) 11_454 ?
Hg1 S2 2.5028(17) 2_455 ?
Hg1 S2 2.5029(17) . ?
Hg1 S1 2.5851(16) 2_455 ?
Hg1 S1 2.5852(16) . ?
S1 C1 1.654(6) . ?
S2 C2 1.670(6) . ?
N1 C1 1.147(7) . ?
N2 C2 1.132(7) . ?
N2 Fe1 2.156(5) 17_565 ?
N3 C6 1.330(7) . ?
N3 C3 1.342(6) . ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C4 C7 1.361(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.375(8) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.514(7) . ?
C8 C8 1.528(12) 17_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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 Fe1 N1 88.9(3) 11_454 . ?
N1 Fe1 N2 88.63(19) 11_454 19_666 ?
N1 Fe1 N2 176.90(19) . 19_666 ?
N1 Fe1 N2 176.90(19) 11_454 17_565 ?
N1 Fe1 N2 88.62(19) . 17_565 ?
N2 Fe1 N2 93.9(3) 19_666 17_565 ?
N1 Fe1 N3 90.47(17) 11_454 . ?
N1 Fe1 N3 90.31(17) . . ?
N2 Fe1 N3 91.54(17) 19_666 . ?
N2 Fe1 N3 87.71(16) 17_565 . ?
N1 Fe1 N3 90.31(17) 11_454 11_454 ?
N1 Fe1 N3 90.47(17) . 11_454 ?
N2 Fe1 N3 87.71(16) 19_666 11_454 ?
N2 Fe1 N3 91.54(17) 17_565 11_454 ?
N3 Fe1 N3 178.9(2) . 11_454 ?
S2 Hg1 S2 116.42(10) 2_455 . ?
S2 Hg1 S1 100.94(6) 2_455 2_455 ?
S2 Hg1 S1 119.43(7) . 2_455 ?
S2 Hg1 S1 119.43(7) 2_455 . ?
S2 Hg1 S1 100.94(6) . . ?
S1 Hg1 S1 99.46(7) 2_455 . ?
C1 S1 Hg1 93.9(2) . . ?
C2 S2 Hg1 99.5(2) . . ?
C1 N1 Fe1 174.9(5) . . ?
C2 N2 Fe1 166.5(5) . 17_565 ?
C6 N3 C3 117.0(4) . . ?
C6 N3 Fe1 121.1(4) . . ?
C3 N3 Fe1 121.8(3) . . ?
N1 C1 S1 178.4(5) . . ?
N2 C2 S2 177.4(6) . . ?
N3 C3 C4 122.1(5) . . ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C7 C4 C3 121.6(5) . . ?
C7 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C7 C5 C6 120.5(5) . . ?
C7 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N3 C6 C5 122.7(5) . . ?
N3 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C4 C7 C5 116.1(5) . . ?
C4 C7 C8 122.0(6) . . ?
C5 C7 C8 121.9(6) . . ?
C7 C8 C8 111.4(6) . 17_665 ?
C7 C8 H8A 109.3 . . ?
C8 C8 H8A 109.3 17_665 . ?
C7 C8 H8B 109.3 . . ?
C8 C8 H8B 109.3 17_665 . ?
H8A C8 H8B 108.0 . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_se-bpelt
_database_code_depnum_ccdc_archive 'CCDC 1894403'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Fe Hg N6 Se4'
_chemical_formula_sum            'C16 H12 Fe Hg N6 Se4'
_chemical_formula_weight         860.60

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   12.9098(9)
_cell_length_b                   20.5604(11)
_cell_length_c                   36.051(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9569.1(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2081
_cell_measurement_theta_min      2.781
_cell_measurement_theta_max      26.190

_exptl_crystal_description       block
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_F_000             6272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    13.115
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5683
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2116
_reflns_number_gt                1746
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL(Sheldrick, 2014)'
_computing_publication_material  SHELXL
_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)+(0.0433P)²+586.2122P] 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         2116
_refine_ls_number_parameters     128
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.1250 0.6250 0.25462(2) 0.02647(19) Uani 1 2 d S T P . .
Fe1 Fe 0.3750 0.54254(8) 0.3750 0.0098(4) Uani 1 2 d S T P . .
Se1 Se 0.19885(8) 0.71333(5) 0.30270(3) 0.0294(3) Uani 1 1 d . . . . .
Se2 Se -0.04046(8) 0.64349(6) 0.21401(3) 0.0342(3) Uani 1 1 d . . . . .
N1 N 0.3046(5) 0.6113(4) 0.34627(19) 0.0147(16) Uani 1 1 d . . . . .
N2 N 0.0563(5) 0.7251(3) 0.1560(2) 0.0152(16) Uani 1 1 d . . . . .
N3 N 0.4950(5) 0.5426(3) 0.33771(19) 0.0133(15) Uani 1 1 d . . . . .
C1 C 0.2638(7) 0.6506(4) 0.3293(2) 0.0159(19) Uani 1 1 d . U . . .
C2 C 0.0202(6) 0.6936(5) 0.1786(3) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.4797(6) 0.5473(4) 0.3007(2) 0.0168(19) Uani 1 1 d . . . . .
H3 H 0.4120 0.5512 0.2922 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5589(6) 0.5465(4) 0.2749(2) 0.0148(18) Uani 1 1 d . . . . .
H4 H 0.5437 0.5507 0.2498 0.018 Uiso 1 1 calc R U . . .
C5 C 0.6774(6) 0.5350(5) 0.3242(2) 0.019(2) Uani 1 1 d . . . . .
H5 H 0.7445 0.5304 0.3332 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5944(7) 0.5372(4) 0.3488(2) 0.0170(19) Uani 1 1 d . . . . .
H6 H 0.6080 0.5347 0.3741 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6597(7) 0.5397(4) 0.2862(2) 0.0178(19) Uani 1 1 d . U . . .
C8 C 0.7467(7) 0.5344(4) 0.2585(3) 0.018(2) Uani 1 1 d . . . . .
H8A H 0.8117 0.5447 0.2706 0.021 Uiso 1 1 calc R U . . .
H8B H 0.7359 0.5658 0.2388 0.021 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 Se2 2.6174(10) . ?
Hg1 Se2 2.6174(10) 14_455 ?
Hg1 Se1 2.6854(11) 14_455 ?
Hg1 Se1 2.6855(11) . ?
Fe1 N1 1.973(8) . ?
Fe1 N1 1.973(8) 3 ?
Fe1 N2 1.990(8) 22_655 ?
Fe1 N2 1.990(8) 32_556 ?
Fe1 N3 2.052(7) . ?
Fe1 N3 2.052(7) 3 ?
Se1 C1 1.814(10) . ?
Se2 C2 1.818(10) . ?
N1 C1 1.142(11) . ?
N2 C2 1.139(11) . ?
N2 Fe1 1.990(8) 26_565 ?
N3 C3 1.351(11) . ?
N3 C6 1.348(11) . ?
C3 C4 1.384(12) . ?
C3 H3 0.9300 . ?
C4 C7 1.370(12) . ?
C4 H4 0.9300 . ?
C5 C7 1.395(12) . ?
C5 C6 1.390(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.507(12) . ?
C8 C8 1.542(17) 25_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
Se2 Hg1 Se2 111.98(5) . 14_455 ?
Se2 Hg1 Se1 99.76(3) . 14_455 ?
Se2 Hg1 Se1 123.54(3) 14_455 14_455 ?
Se2 Hg1 Se1 123.54(3) . . ?
Se2 Hg1 Se1 99.76(3) 14_455 . ?
Se1 Hg1 Se1 99.59(5) 14_455 . ?
N1 Fe1 N1 88.6(4) . 3 ?
N1 Fe1 N2 89.9(3) . 22_655 ?
N1 Fe1 N2 177.5(3) 3 22_655 ?
N1 Fe1 N2 177.5(3) . 32_556 ?
N1 Fe1 N2 89.9(3) 3 32_556 ?
N2 Fe1 N2 91.7(4) 22_655 32_556 ?
N1 Fe1 N3 90.2(3) . . ?
N1 Fe1 N3 89.8(3) 3 . ?
N2 Fe1 N3 88.2(3) 22_655 . ?
N2 Fe1 N3 91.8(3) 32_556 . ?
N1 Fe1 N3 89.8(3) . 3 ?
N1 Fe1 N3 90.2(3) 3 3 ?
N2 Fe1 N3 91.8(3) 22_655 3 ?
N2 Fe1 N3 88.2(3) 32_556 3 ?
N3 Fe1 N3 179.9(4) . 3 ?
C1 Se1 Hg1 91.4(3) . . ?
C2 Se2 Hg1 97.1(3) . . ?
C1 N1 Fe1 179.3(7) . . ?
C2 N2 Fe1 168.5(7) . 26_565 ?
C3 N3 C6 116.0(7) . . ?
C3 N3 Fe1 122.4(6) . . ?
C6 N3 Fe1 121.6(6) . . ?
N1 C1 Se1 179.7(8) . . ?
N2 C2 Se2 178.6(8) . . ?
N3 C3 C4 123.7(8) . . ?
N3 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C7 C4 C3 120.2(8) . . ?
C7 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C7 C5 C6 119.9(8) . . ?
C7 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N3 C6 C5 123.2(8) . . ?
N3 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C4 C7 C5 117.0(8) . . ?
C4 C7 C8 121.2(8) . . ?
C5 C7 C8 121.7(8) . . ?
C7 C8 C8 111.7(9) . 25_665 ?
C7 C8 H8A 109.3 . . ?
C8 C8 H8A 109.3 25_665 . ?
C7 C8 H8B 109.3 . . ?
C8 C8 H8B 109.3 25_665 . ?
H8A C8 H8B 107.9 . . ?

_refine_diff_density_max         1.621
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.202



####################################################################### 
# 
# 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_se-bpert
_database_code_depnum_ccdc_archive 'CCDC 1894402'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Fe Hg N6 Se4'
_chemical_formula_sum            'C16 H12 Fe Hg N6 Se4'
_chemical_formula_weight         860.60

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.2273(5)
_cell_length_b                   20.9742(10)
_cell_length_c                   36.5434(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10138.3(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2054
_cell_measurement_theta_min      2.651
_cell_measurement_theta_max      26.712

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_F_000             6272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    12.379
_shelx_estimated_absorpt_T_min   0.135
_shelx_estimated_absorpt_T_max   0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15013
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2241
_reflns_number_gt                1827
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL(Sheldrick, 2014)'
_computing_publication_material  SHELXL
_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)+(0.0876P)²+441.9929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2241
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_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
Fe1 Fe 0.6250 0.45711(9) 0.1250 0.0288(4) Uani 1 2 d S T P . .
Hg1 Hg 0.3750 0.3750 0.00522(2) 0.0527(3) Uani 1 2 d S TU P . .
Se1 Se 0.44429(11) 0.28657(7) 0.05182(3) 0.0642(4) Uani 1 1 d . U . . .
Se2 Se 0.53836(10) 0.39549(8) -0.03247(4) 0.0775(5) Uani 1 1 d . . . . .
N1 N 0.5525(6) 0.3838(4) 0.0944(2) 0.0386(18) Uani 1 1 d . . . . .
N2 N 0.4466(6) 0.4721(4) -0.0914(2) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.7510(5) 0.4571(4) 0.0860(2) 0.0331(17) Uani 1 1 d . . . . .
C1 C 0.5103(7) 0.3468(5) 0.0777(2) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.4803(7) 0.4425(5) -0.0680(3) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.7366(7) 0.4536(5) 0.0496(2) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.6708 0.4505 0.0409 0.040 Uiso 1 1 d R U . . .
C4 C 0.8146(8) 0.4543(5) 0.0254(2) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.8006 0.4496 0.0007 0.050 Uiso 1 1 d R U . . .
C5 C 0.9284(7) 0.4657(6) 0.0728(3) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.9939 0.4701 0.0817 0.059 Uiso 1 1 d R U . . .
C6 C 0.8477(7) 0.4624(6) 0.0975(3) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.8605 0.4648 0.1225 0.059 Uiso 1 1 d R U . . .
C7 C 0.9124(8) 0.4619(5) 0.0362(3) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.9985(9) 0.4671(6) 0.0092(3) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.9909 0.4346 -0.0095 0.063 Uiso 1 1 d R U . . .
H8B H 1.0620 0.4595 0.0217 0.063 Uiso 1 1 d 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
Fe1 N1 2.129(8) . ?
Fe1 N1 2.130(8) 11_554 ?
Fe1 N2 2.147(8) 19_666 ?
Fe1 N2 2.147(8) 17_665 ?
Fe1 N3 2.193(7) . ?
Fe1 N3 2.193(7) 11_554 ?
Hg1 Se2 2.5982(13) . ?
Hg1 Se2 2.5983(13) 2 ?
Hg1 Se1 2.6795(15) . ?
Hg1 Se1 2.6795(15) 2 ?
Se1 C1 1.804(11) . ?
Se2 C2 1.803(11) . ?
N1 C1 1.133(13) . ?
N2 C2 1.146(13) . ?
N2 Fe1 2.147(8) 17_665 ?
N3 C3 1.344(11) . ?
N3 C6 1.352(13) . ?
C3 C4 1.360(13) . ?
C3 H3 0.9300 . ?
C4 C7 1.362(15) . ?
C4 H4 0.9300 . ?
C5 C7 1.355(15) . ?
C5 C6 1.399(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.513(13) . ?
C8 C8 1.53(2) 17_765 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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 Fe1 N1 87.6(5) . 11_554 ?
N1 Fe1 N2 176.8(3) . 19_666 ?
N1 Fe1 N2 89.9(3) 11_554 19_666 ?
N1 Fe1 N2 89.9(3) . 17_665 ?
N1 Fe1 N2 176.8(3) 11_554 17_665 ?
N2 Fe1 N2 92.6(5) 19_666 17_665 ?
N1 Fe1 N3 90.0(3) . . ?
N1 Fe1 N3 90.0(3) 11_554 . ?
N2 Fe1 N3 92.1(3) 19_666 . ?
N2 Fe1 N3 87.9(3) 17_665 . ?
N1 Fe1 N3 90.0(3) . 11_554 ?
N1 Fe1 N3 90.0(3) 11_554 11_554 ?
N2 Fe1 N3 87.9(3) 19_666 11_554 ?
N2 Fe1 N3 92.1(3) 17_665 11_554 ?
N3 Fe1 N3 180.0(4) . 11_554 ?
Se2 Hg1 Se2 115.98(7) . 2 ?
Se2 Hg1 Se1 99.61(4) . . ?
Se2 Hg1 Se1 120.45(5) 2 . ?
Se2 Hg1 Se1 120.45(5) . 2 ?
Se2 Hg1 Se1 99.61(4) 2 2 ?
Se1 Hg1 Se1 101.08(6) . 2 ?
C1 Se1 Hg1 90.8(3) . . ?
C2 Se2 Hg1 96.8(3) . . ?
C1 N1 Fe1 176.8(8) . . ?
C2 N2 Fe1 166.6(9) . 17_665 ?
C3 N3 C6 116.5(8) . . ?
C3 N3 Fe1 122.3(6) . . ?
C6 N3 Fe1 121.2(6) . . ?
N1 C1 Se1 178.8(10) . . ?
N2 C2 Se2 177.5(9) . . ?
N3 C3 C4 122.3(9) . . ?
N3 C3 H3 118.6 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C7 122.3(9) . . ?
C3 C4 H4 118.7 . . ?
C7 C4 H4 119.0 . . ?
C7 C5 C6 120.9(9) . . ?
C7 C5 H5 119.8 . . ?
C6 C5 H5 119.3 . . ?
N3 C6 C5 121.7(9) . . ?
N3 C6 H6 118.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C7 C4 116.2(8) . . ?
C5 C7 C8 121.6(10) . . ?
C4 C7 C8 122.2(10) . . ?
C7 C8 C8 111.7(11) . 17_765 ?
C7 C8 H8A 109.4 . . ?
C8 C8 H8A 109.1 17_765 . ?
C7 C8 H8B 109.2 . . ?
C8 C8 H8B 109.4 17_765 . ?
H8A C8 H8B 108.0 . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.191



