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

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

data_Try_Ajay
_database_code_depnum_ccdc_archive 'CCDC 1019634'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_date             2016-01-12T22:31:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20  H18  N4  O6  Se2'
_chemical_formula_sum            'C20 H18 N4 O6 Se2'
_chemical_formula_weight         568.3

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   22.461(3)
_cell_length_b                   4.8135(6)
_cell_length_c                   21.823(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.883(3)
_cell_angle_gamma                90
_cell_volume                     2122.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      3.468
_cell_measurement_theta_max      25.791
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.53
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      159(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  APEX-II
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_number            18455
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         25.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             2027
_reflns_number_gt                1644
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+16.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2027
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
Se1 Se 0.47278(2) 1.20303(9) 0.69048(2) 0.02316(16) Uani 1 1 d . . . . .
O3 O 0.40371(15) 1.1631(6) 0.55051(15) 0.0283(7) Uani 1 1 d . . . . .
O2 O 0.23171(16) 0.2141(7) 0.57537(17) 0.0402(8) Uani 1 1 d . . . . .
C6 C 0.37116(19) 0.8168(9) 0.6069(2) 0.0202(9) Uani 1 1 d . . . . .
O1 O 0.23859(18) 0.2706(9) 0.67621(19) 0.0526(10) Uani 1 1 d . . . . .
N2 N 0.38230(19) 0.7340(8) 0.50352(18) 0.0306(9) Uani 1 1 d . . . . .
H4 H 0.3748 0.5592 0.5097 0.037 Uiso 1 1 calc R U . . .
C1 C 0.40323(19) 0.9343(9) 0.6723(2) 0.0203(9) Uani 1 1 d . . . . .
C5 C 0.32261(19) 0.6182(9) 0.5937(2) 0.0223(9) Uani 1 1 d . . . . .
H3 H 0.3012 0.5352 0.5499 0.027 Uiso 1 1 calc R U . . .
N1 N 0.25528(18) 0.3277(8) 0.6314(2) 0.0329(9) Uani 1 1 d . . . . .
C7 C 0.38750(19) 0.9178(9) 0.5512(2) 0.0224(9) Uani 1 1 d . . . . .
C2 C 0.3840(2) 0.8562(10) 0.7222(2) 0.0298(11) Uani 1 1 d . . . . .
H1 H 0.405 0.9382 0.7661 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3056(2) 0.5423(9) 0.6450(2) 0.0259(10) Uani 1 1 d . . . . .
C3 C 0.3349(2) 0.6611(11) 0.7091(2) 0.0335(11) Uani 1 1 d . . . . .
H2 H 0.3215 0.6098 0.7433 0.04 Uiso 1 1 calc R U . . .
C10 C 0.4360(3) 0.4732(12) 0.3902(3) 0.0446(13) Uani 1 1 d . . . . .
H8 H 0.3975 0.3825 0.3578 0.054 Uiso 1 1 calc R U . . .
H7 H 0.4784 0.421 0.3947 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3884(4) 0.8067(12) 0.4420(3) 0.0617(18) Uani 1 1 d . . . . .
H8A H 0.344 0.7915 0.4032 0.074 Uiso 1 1 calc R U . . .
H8B H 0.4017 1.0043 0.4456 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4306(5) 0.6595(15) 0.4267(4) 0.097(3) Uani 1 1 d . . . . .
H6 H 0.474 0.7233 0.4554 0.116 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Se1 C1 1.931(4) . ?
Se1 Se1 2.3390(9) 2_656 ?
O3 C7 1.238(5) . ?
O2 N1 1.228(5) . ?
C6 C5 1.383(6) . ?
C6 C1 1.406(6) . ?
C6 C7 1.497(6) . ?
O1 N1 1.223(5) . ?
N2 C7 1.331(5) . ?
N2 C8 1.451(6) . ?
N2 H4 0.88 . ?
C1 C2 1.388(6) . ?
C5 C4 1.382(6) . ?
C5 H3 0.95 . ?
N1 C4 1.463(5) . ?
C2 C3 1.381(6) . ?
C2 H1 0.95 . ?
C4 C3 1.383(6) . ?
C3 H2 0.95 . ?
C10 C9 1.240(8) . ?
C10 H8 0.95 . ?
C10 H7 0.95 . ?
C8 C9 1.337(9) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 H6 0.95 . ?

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
C1 Se1 Se1 102.25(12) . 2_656 ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 120.3(4) . . ?
C1 C6 C7 119.7(4) . . ?
C7 N2 C8 123.4(4) . . ?
C7 N2 H4 118.3 . . ?
C8 N2 H4 118.3 . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 Se1 121.4(3) . . ?
C6 C1 Se1 119.2(3) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
O1 N1 O2 123.2(4) . . ?
O1 N1 C4 118.4(4) . . ?
O2 N1 C4 118.4(4) . . ?
O3 C7 N2 123.4(4) . . ?
O3 C7 C6 119.8(4) . . ?
N2 C7 C6 116.8(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H1 119.5 . . ?
C1 C2 H1 119.5 . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 N1 118.9(4) . . ?
C3 C4 N1 118.8(4) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H2 120.8 . . ?
C4 C3 H2 120.8 . . ?
C9 C10 H8 120 . . ?
C9 C10 H7 120 . . ?
H8 C10 H7 120 . . ?
C9 C8 N2 117.8(5) . . ?
C9 C8 H8A 107.9 . . ?
N2 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
N2 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C10 C9 C8 145.3(10) . . ?
C10 C9 H6 107.4 . . ?
C8 C9 H6 107.4 . . ?

####################################################################### 
# 
# 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_shelx_arun191015
_database_code_depnum_ccdc_archive 'CCDC 1019635'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Hg N4 O6 Se2'
_chemical_formula_sum            'C20 H22 Hg N4 O6 Se2'
_chemical_formula_weight         772.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9938(5)
_cell_length_b                   10.4786(6)
_cell_length_c                   13.1186(7)
_cell_angle_alpha                100.352(3)
_cell_angle_beta                 98.708(3)
_cell_angle_gamma                99.288(3)
_cell_volume                     1179.35(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.606
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.656
_exptl_absorpt_correction_T_max  0.213
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3709
_reflns_number_total             5605
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.9195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C1A, C2A, C3AB, N3A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3B, C1B, C2B, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C1, O9, N4, C20, C21, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N3B)=Sof(H3B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(C3AA)=Sof(H3AD)=Sof(H3AE)=Sof(H3AF)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3AB)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(N3A)=Sof(H3A)=FVAR(1)
4.a Riding coordinates:
 N3B(H3B)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C2A(H2AA,
 H2AB), C2B(H2BA,H2BB)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N3A(H3A)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C3AB(H3AA,H3AB,H3AC), C3AA(H3AD,H3AE,H3AF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.23466(3) 0.49177(2) 0.51517(2) 0.06020(11) Uani 1 1 d . . . . .
Se1 Se 0.02014(7) 0.31168(6) 0.42415(4) 0.04950(15) Uani 1 1 d . . . . .
Se2 Se 0.47235(8) 0.65154(8) 0.59552(6) 0.0801(2) Uani 1 1 d . . . . .
O3 O -0.0927(4) 0.5539(4) 0.3137(3) 0.0518(10) Uani 1 1 d . . . . .
N3B N 0.160(4) 0.634(3) 0.313(3) 0.047(6) Uani 0.43(2) 1 d . U P A 2
H3B H 0.1635 0.6476 0.2506 0.056 Uiso 0.43(2) 1 d R . P A 2
O2 O 0.1275(7) 0.3506(6) -0.0739(4) 0.0983(17) Uani 1 1 d . . . . .
C8 C 0.0286(6) 0.5390(5) 0.2838(4) 0.0389(12) Uani 1 1 d . U . . .
C3 C 0.0748(6) 0.3912(6) 0.1271(4) 0.0448(13) Uani 1 1 d . . . . .
C2 C 0.0510(5) 0.4067(5) 0.2304(4) 0.0375(12) Uani 1 1 d . . . . .
O9 O 0.6093(6) 0.4730(5) 0.7724(7) 0.146(3) Uani 1 1 d . U . . .
C19 C 0.0504(6) 0.3010(5) 0.2808(4) 0.0405(12) Uani 1 1 d . . . . .
N2 N 0.2959(8) 0.7978(8) 1.0289(5) 0.0825(18) Uani 1 1 d . . . . .
C12 C 0.4266(6) 0.6946(6) 0.7346(4) 0.0500(14) Uani 1 1 d . . . . .
N1 N 0.1234(7) 0.2554(7) -0.0324(4) 0.0785(17) Uani 1 1 d . . . . .
O1 O 0.1384(9) 0.1478(6) -0.0769(4) 0.128(2) Uani 1 1 d . . . . .
C6 C 0.0719(8) 0.1809(6) 0.2271(5) 0.0568(16) Uani 1 1 d . . . . .
C4 C 0.0958(7) 0.2708(6) 0.0764(4) 0.0506(14) Uani 1 1 d . . . . .
C17 C 0.4281(6) 0.6083(6) 0.8029(5) 0.0517(15) Uani 1 1 d . U . . .
N4 N 0.3711(6) 0.3728(5) 0.7615(5) 0.090(2) Uani 1 1 d . U . . .
H4 H 0.2796 0.3843 0.7663 0.109 Uiso 1 1 calc R . . . .
C16 C 0.3853(7) 0.6430(7) 0.8999(5) 0.0569(16) Uani 1 1 d . . . . .
C13 C 0.3860(7) 0.8158(6) 0.7661(6) 0.0585(16) Uani 1 1 d . . . . .
O7 O 0.2834(8) 0.9103(7) 1.0601(4) 0.131(2) Uani 1 1 d . . . . .
C14 C 0.3470(8) 0.8512(6) 0.8628(5) 0.0620(18) Uani 1 1 d . . . . .
C1 C 0.4763(7) 0.4764(6) 0.7758(6) 0.072(2) Uani 1 1 d . U . . .
C5 C 0.0935(8) 0.1651(7) 0.1245(5) 0.0632(18) Uani 1 1 d . . . . .
C15 C 0.3455(7) 0.7632(6) 0.9275(4) 0.0547(15) Uani 1 1 d . . . . .
O8 O 0.2629(9) 0.7107(7) 1.0750(4) 0.130(2) Uani 1 1 d . . . . .
C20 C 0.3954(9) 0.2374(7) 0.7378(8) 0.110(3) Uani 1 1 d . U . . .
H20A H 0.5000 0.2391 0.7270 0.132 Uiso 1 1 calc R . . . .
H20B H 0.3838 0.1981 0.7984 0.132 Uiso 1 1 calc R . . . .
C21 C 0.2988(10) 0.1594(8) 0.6518(8) 0.122(4) Uani 1 1 d . U . . .
H21A H 0.2540 0.2238 0.6191 0.147 Uiso 1 1 calc R . . . .
H21B H 0.3696 0.1314 0.6074 0.147 Uiso 1 1 calc R . . . .
C11 C 0.1914(10) 0.0617(8) 0.6278(8) 0.116(3) Uani 1 1 d . U . . .
H11A H 0.1864 0.0171 0.5564 0.174 Uiso 1 1 calc GR . . . .
H11B H 0.0966 0.0905 0.6343 0.174 Uiso 1 1 calc GR . . . .
H11C H 0.2086 0.0023 0.6742 0.174 Uiso 1 1 calc GR . . . .
C1A C 0.1224(19) 0.7760(12) 0.3127(14) 0.057(4) Uani 0.57(2) 1 d . U P A 1
H1AA H 0.0367 0.7820 0.3490 0.069 Uiso 0.57(2) 1 calc R . P A 1
H1AB H 0.1019 0.8104 0.2492 0.069 Uiso 0.57(2) 1 calc R . P A 1
C1B C 0.160(2) 0.7696(17) 0.3674(17) 0.052(5) Uani 0.43(2) 1 d . U P A 2
H1BA H 0.2277 0.7896 0.4354 0.063 Uiso 0.43(2) 1 calc R . P A 2
H1BB H 0.0571 0.7760 0.3796 0.063 Uiso 0.43(2) 1 calc R . P A 2
C2A C 0.2625(16) 0.8558(12) 0.3806(14) 0.071(5) Uani 0.57(2) 1 d . U P A 1
H2AA H 0.3365 0.7993 0.3908 0.085 Uiso 0.57(2) 1 calc R . P A 1
H2AB H 0.2391 0.8893 0.4491 0.085 Uiso 0.57(2) 1 calc R . P A 1
C2B C 0.2111(19) 0.8701(14) 0.3033(15) 0.051(5) Uani 0.43(2) 1 d . U P A 2
H2BA H 0.2478 0.8277 0.2426 0.062 Uiso 0.43(2) 1 calc R . P A 2
H2BB H 0.1267 0.9107 0.2789 0.062 Uiso 0.43(2) 1 calc R . P A 2
C3AB C 0.333(4) 0.968(3) 0.340(2) 0.081(7) Uani 0.57(2) 1 d . U P A 1
H3AA H 0.3831 0.9367 0.2833 0.121 Uiso 0.57(2) 1 calc GR . P A 1
H3AB H 0.4076 1.0282 0.3954 0.121 Uiso 0.57(2) 1 calc GR . P A 1
H3AC H 0.2556 1.0139 0.3144 0.121 Uiso 0.57(2) 1 calc GR . P A 1
H3 H 0.078(5) 0.461(5) 0.093(4) 0.036(14) Uiso 1 1 d . . . . .
H13 H 0.379(6) 0.867(5) 0.721(4) 0.043(16) Uiso 1 1 d . . . . .
H5 H 0.112(6) 0.089(6) 0.096(5) 0.061(18) Uiso 1 1 d . . . . .
H6 H 0.063(7) 0.111(6) 0.260(4) 0.064(19) Uiso 1 1 d . . . . .
H14 H 0.322(7) 0.934(7) 0.885(5) 0.09(2) Uiso 1 1 d . . . . .
H16 H 0.379(7) 0.588(6) 0.944(5) 0.06(2) Uiso 1 1 d . . . . .
C3AA C 0.330(5) 0.966(4) 0.371(3) 0.082(10) Uani 0.43(2) 1 d . U P A 2
H3AD H 0.3591 1.0364 0.3362 0.123 Uiso 0.43(2) 1 calc GR . P A 2
H3AE H 0.4167 0.9258 0.3887 0.123 Uiso 0.43(2) 1 calc GR . P A 2
H3AF H 0.2952 0.9999 0.4341 0.123 Uiso 0.43(2) 1 calc GR . P A 2
N3A N 0.136(3) 0.638(2) 0.2840(19) 0.047(5) Uani 0.57(2) 1 d . U P A 1
H3A H 0.2198 0.6207 0.2661 0.057 Uiso 0.57(2) 1 calc R . P A 1


_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 Se1 2.4549(6) . ?
Hg1 Se2 2.4519(7) . ?
Se1 C19 1.927(5) . ?
Se2 C12 1.922(6) . ?
O3 C8 1.237(6) . ?
N3B H3B 0.8600 . ?
N3B C8 1.37(3) . ?
N3B C1B 1.47(3) . ?
O2 N1 1.217(7) . ?
C8 C2 1.496(7) . ?
C8 N3A 1.29(2) . ?
C3 C2 1.388(7) . ?
C3 C4 1.372(7) . ?
C3 H3 0.92(5) . ?
C2 C19 1.388(7) . ?
O9 C1 1.210(7) . ?
C19 C6 1.385(7) . ?
N2 O7 1.205(8) . ?
N2 C15 1.470(8) . ?
N2 O8 1.204(8) . ?
C12 C17 1.383(8) . ?
C12 C13 1.387(8) . ?
N1 O1 1.212(7) . ?
N1 C4 1.470(7) . ?
C6 C5 1.374(9) . ?
C6 H6 0.91(6) . ?
C4 C5 1.369(8) . ?
C17 C16 1.388(9) . ?
C17 C1 1.512(8) . ?
N4 H4 0.8600 . ?
N4 C1 1.285(8) . ?
N4 C20 1.457(8) . ?
C16 C15 1.366(8) . ?
C16 H16 0.89(6) . ?
C13 C14 1.370(9) . ?
C13 H13 0.87(5) . ?
C14 C15 1.361(9) . ?
C14 H14 0.94(7) . ?
C5 H5 0.87(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.356(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C11 1.246(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.46(2) . ?
C1A N3A 1.46(2) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.52(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3AB 1.47(3) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3AA 1.41(4) . ?
C3AB H3AA 0.9600 . ?
C3AB H3AB 0.9600 . ?
C3AB H3AC 0.9600 . ?
C3AA H3AD 0.9600 . ?
C3AA H3AE 0.9600 . ?
C3AA H3AF 0.9600 . ?
N3A H3A 0.8600 . ?

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 Se1 171.88(2) . . ?
C19 Se1 Hg1 99.96(15) . . ?
C12 Se2 Hg1 97.25(16) . . ?
C8 N3B H3B 95.5 . . ?
C8 N3B C1B 122(3) . . ?
C1B N3B H3B 99.4 . . ?
O3 C8 N3B 122.9(17) . . ?
O3 C8 C2 121.7(5) . . ?
O3 C8 N3A 122.5(13) . . ?
N3B C8 C2 114.4(17) . . ?
N3A C8 C2 115.2(13) . . ?
C2 C3 H3 121(3) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120(3) . . ?
C3 C2 C8 118.1(5) . . ?
C19 C2 C8 122.3(4) . . ?
C19 C2 C3 119.6(5) . . ?
C2 C19 Se1 123.2(4) . . ?
C6 C19 Se1 117.2(4) . . ?
C6 C19 C2 119.6(5) . . ?
O7 N2 C15 118.9(7) . . ?
O8 N2 O7 122.9(7) . . ?
O8 N2 C15 118.2(7) . . ?
C17 C12 Se2 122.7(4) . . ?
C17 C12 C13 118.9(5) . . ?
C13 C12 Se2 118.3(5) . . ?
O2 N1 C4 118.5(6) . . ?
O1 N1 O2 123.3(6) . . ?
O1 N1 C4 118.2(6) . . ?
C19 C6 H6 118(4) . . ?
C5 C6 C19 120.7(6) . . ?
C5 C6 H6 121(4) . . ?
C3 C4 N1 119.0(6) . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 N1 119.1(5) . . ?
C12 C17 C16 119.6(5) . . ?
C12 C17 C1 122.0(6) . . ?
C16 C17 C1 118.4(6) . . ?
C1 N4 H4 117.6 . . ?
C1 N4 C20 124.7(6) . . ?
C20 N4 H4 117.6 . . ?
C17 C16 H16 122(4) . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 118(4) . . ?
C12 C13 H13 119(3) . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 120(3) . . ?
C13 C14 H14 121(4) . . ?
C15 C14 C13 118.4(6) . . ?
C15 C14 H14 120(4) . . ?
O9 C1 C17 119.7(6) . . ?
O9 C1 N4 123.7(6) . . ?
N4 C1 C17 116.5(5) . . ?
C6 C5 H5 117(4) . . ?
C4 C5 C6 118.9(6) . . ?
C4 C5 H5 124(4) . . ?
C16 C15 N2 119.3(6) . . ?
C14 C15 N2 118.7(6) . . ?
C14 C15 C16 122.0(6) . . ?
N4 C20 H20A 108.7 . . ?
N4 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 N4 114.3(7) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 102.0 . . ?
C20 C21 H21B 102.0 . . ?
H21A C21 H21B 104.7 . . ?
C11 C21 C20 140.3(13) . . ?
C11 C21 H21A 102.0 . . ?
C11 C21 H21B 102.0 . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H1AA C1A H1AB 108.0 . . ?
C2A C1A H1AA 109.4 . . ?
C2A C1A H1AB 109.4 . . ?
N3A C1A H1AA 109.4 . . ?
N3A C1A H1AB 109.4 . . ?
N3A C1A C2A 111.3(15) . . ?
N3B C1B H1BA 109.3 . . ?
N3B C1B H1BB 109.3 . . ?
N3B C1B C2B 111.5(19) . . ?
H1BA C1B H1BB 108.0 . . ?
C2B C1B H1BA 109.3 . . ?
C2B C1B H1BB 109.3 . . ?
C1A C2A H2AA 108.6 . . ?
C1A C2A H2AB 108.6 . . ?
C1A C2A C3AB 115(2) . . ?
H2AA C2A H2AB 107.6 . . ?
C3AB C2A H2AA 108.6 . . ?
C3AB C2A H2AB 108.6 . . ?
C1B C2B H2BA 110.4 . . ?
C1B C2B H2BB 110.4 . . ?
H2BA C2B H2BB 108.6 . . ?
C3AA C2B C1B 106(2) . . ?
C3AA C2B H2BA 110.4 . . ?
C3AA C2B H2BB 110.4 . . ?
C2A C3AB H3AA 109.5 . . ?
C2A C3AB H3AB 109.5 . . ?
C2A C3AB H3AC 109.5 . . ?
H3AA C3AB H3AB 109.5 . . ?
H3AA C3AB H3AC 109.5 . . ?
H3AB C3AB H3AC 109.5 . . ?
C2B C3AA H3AD 109.5 . . ?
C2B C3AA H3AE 109.5 . . ?
C2B C3AA H3AF 109.5 . . ?
H3AD C3AA H3AE 109.5 . . ?
H3AD C3AA H3AF 109.5 . . ?
H3AE C3AA H3AF 109.5 . . ?
C8 N3A C1A 124(2) . . ?
C8 N3A H3A 118.1 . . ?
C1A N3A H3A 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C19 C6 C5 179.7(5) . . . . ?
Se2 C12 C17 C16 -176.3(4) . . . . ?
Se2 C12 C17 C1 4.1(8) . . . . ?
Se2 C12 C13 C14 177.8(5) . . . . ?
O3 C8 C2 C3 117.1(6) . . . . ?
O3 C8 C2 C19 -63.6(7) . . . . ?
O3 C8 N3A C1A -4(3) . . . . ?
N3B C8 C2 C3 -74.0(16) . . . . ?
N3B C8 C2 C19 105.3(16) . . . . ?
N3B C1B C2B C3AA -127(3) . . . . ?
O2 N1 C4 C3 0.4(10) . . . . ?
O2 N1 C4 C5 -178.9(7) . . . . ?
C8 N3B C1B C2B -119(3) . . . . ?
C8 C2 C19 Se1 0.2(7) . . . . ?
C8 C2 C19 C6 -179.9(5) . . . . ?
C3 C2 C19 Se1 179.5(4) . . . . ?
C3 C2 C19 C6 -0.7(8) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C2 C8 N3A C1A 167.4(15) . . . . ?
C2 C3 C4 N1 -179.1(5) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C2 C19 C6 C5 -0.2(9) . . . . ?
C19 C6 C5 C4 1.0(10) . . . . ?
C12 C17 C16 C15 -1.4(9) . . . . ?
C12 C17 C1 O9 70.0(10) . . . . ?
C12 C17 C1 N4 -112.6(8) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
N1 C4 C5 C6 178.3(6) . . . . ?
O1 N1 C4 C3 -178.4(7) . . . . ?
O1 N1 C4 C5 2.2(10) . . . . ?
C4 C3 C2 C8 179.9(5) . . . . ?
C4 C3 C2 C19 0.6(8) . . . . ?
C17 C12 C13 C14 -0.3(9) . . . . ?
C17 C16 C15 N2 178.2(5) . . . . ?
C17 C16 C15 C14 -0.3(10) . . . . ?
N4 C20 C21 C11 -112.6(12) . . . . ?
C16 C17 C1 O9 -109.5(9) . . . . ?
C16 C17 C1 N4 67.8(9) . . . . ?
C13 C12 C17 C16 1.7(8) . . . . ?
C13 C12 C17 C1 -177.9(5) . . . . ?
C13 C14 C15 N2 -176.8(6) . . . . ?
C13 C14 C15 C16 1.7(10) . . . . ?
O7 N2 C15 C16 168.8(7) . . . . ?
O7 N2 C15 C14 -12.6(10) . . . . ?
C1 C17 C16 C15 178.1(5) . . . . ?
C1 N4 C20 C21 -127.9(10) . . . . ?
O8 N2 C15 C16 -14.4(10) . . . . ?
O8 N2 C15 C14 164.1(7) . . . . ?
C20 N4 C1 O9 -1.0(14) . . . . ?
C20 N4 C1 C17 -178.2(8) . . . . ?
C1B N3B C8 O3 -11(3) . . . . ?
C1B N3B C8 C2 -179.4(19) . . . . ?
C2A C1A N3A C8 137(2) . . . . ?
N3A C8 C2 C3 -54.4(13) . . . . ?
N3A C8 C2 C19 124.9(12) . . . . ?
N3A C1A C2A C3AB 123.1(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Saket_01
_database_code_depnum_ccdc_archive 'CCDC 1059007'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_date             2015-03-04T23:06:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18  H20  Hg1	N2  O2  Se2'
_chemical_formula_sum            'C18 H20 Hg N2 O2 Se2'
_chemical_formula_weight         654.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4927(2)
_cell_length_b                   11.3302(5)
_cell_length_c                   13.9409(6)
_cell_angle_alpha                92.694(2)
_cell_angle_beta                 101.312(2)
_cell_angle_gamma                97.023(2)
_cell_volume                     995.42(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      2.266
_cell_measurement_theta_max      25.758
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       char
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_number            17547
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         25.758
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             3794
_reflns_number_gt                3471
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0184P)²+0.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3794
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.29860(3) 0.11285(2) 0.54581(2) 0.03601(7) Uani 1 d . .
Se1 Se 0.20931(6) -0.04577(3) 0.41096(3) 0.02715(9) Uani 1 d . .
Se2 Se 0.35179(8) 0.30269(3) 0.64632(3) 0.04124(11) Uani 1 d . .
O1 O 0.6755(4) 0.1000(3) 0.3621(2) 0.0406(7) Uani 1 d . .
N1 N 0.5726(6) 0.2779(3) 0.3951(3) 0.0390(8) Uani 1 d . .
O2 O 0.4598(5) 0.5400(3) 0.8269(3) 0.0535(8) Uani 1 d . .
C2 C 0.3333(6) 0.1323(3) 0.2787(3) 0.0251(7) Uani 1 d . .
C1 C 0.1823(6) 0.0418(3) 0.2947(3) 0.0251(7) Uani 1 d . .
C7 C 0.5401(6) 0.1686(3) 0.3499(3) 0.0285(8) Uani 1 d . .
C6 C 0.0039(6) 0.0050(4) 0.2218(3) 0.0362(9) Uani 1 d . .
H6 H -0.1002 -0.0567 0.2327 0.043 Uiso 1 calc . .
C16 C 0.3322(6) 0.4538(3) 0.8349(3) 0.0314(8) Uani 1 d . .
C15 C 0.5130(6) 0.1520(3) 0.7994(3) 0.0345(9) Uani 1 d . .
H15 H 0.5296 0.0986 0.7478 0.041 Uiso 1 calc . .
N2 N 0.1289(6) 0.4610(3) 0.8310(3) 0.0523(10) Uani 1 d . .
C4 C 0.1250(7) 0.1480(4) 0.1179(3) 0.0419(10) Uani 1 d . .
H4 H 0.1056 0.1847 0.0575 0.05 Uiso 1 calc . .
C11 C 0.4078(6) 0.3350(3) 0.8535(3) 0.0272(8) Uani 1 d . .
C3 C 0.3012(7) 0.1854(3) 0.1899(3) 0.0364(9) Uani 1 d . .
H3 H 0.4026 0.2485 0.179 0.044 Uiso 1 calc . .
C10 C 0.4296(5) 0.2571(3) 0.7774(3) 0.0248(7) Uani 1 d . .
C8 C 0.4147(8) 0.3596(4) 0.3865(3) 0.0500(12) Uani 1 d . .
H8A H 0.4524 0.4239 0.346 0.075 Uiso 1 calc . .
H8B H 0.4098 0.3934 0.4519 0.075 Uiso 1 calc . .
H8C H 0.2754 0.3164 0.3559 0.075 Uiso 1 calc . .
C5 C -0.0232(7) 0.0573(4) 0.1334(3) 0.0416(10) Uani 1 d . .
H5 H -0.1443 0.0307 0.0834 0.05 Uiso 1 calc . .
C14 C 0.5720(7) 0.1246(4) 0.8955(3) 0.0432(10) Uani 1 d . .
H14 H 0.6265 0.0518 0.9095 0.052 Uiso 1 calc . .
C13 C 0.5522(7) 0.2025(4) 0.9712(3) 0.0456(11) Uani 1 d . .
H13 H 0.5946 0.1841 1.0374 0.055 Uiso 1 calc . .
C12 C 0.4698(7) 0.3079(4) 0.9502(3) 0.0392(9) Uani 1 d . .
H12 H 0.4558 0.3618 1.0021 0.047 Uiso 1 calc . .
C9 C 0.7795(9) 0.3241(5) 0.4550(4) 0.0657(15) Uani 1 d . .
H9A H 0.7697 0.3291 0.5243 0.099 Uiso 1 calc . .
H9B H 0.8256 0.4036 0.4359 0.099 Uiso 1 calc . .
H9C H 0.8824 0.2705 0.4451 0.099 Uiso 1 calc . .
C18 C -0.0289(8) 0.3575(6) 0.8311(6) 0.093(2) Uani 1 d . .
H18A H 0.041 0.2855 0.8378 0.14 Uiso 1 calc . .
H18B H -0.134 0.3493 0.7694 0.14 Uiso 1 calc . .
H18C H -0.0997 0.3682 0.8863 0.14 Uiso 1 calc . .
C17 C 0.0525(11) 0.5759(5) 0.8140(6) 0.094(2) Uani 1 d . .
H17A H -0.0345 0.5931 0.8616 0.141 Uiso 1 calc . .
H17B H -0.0329 0.5729 0.7474 0.141 Uiso 1 calc . .
H17C H 0.1737 0.6387 0.8215 0.141 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.4605(4) . ?
Hg1 Se1 2.4697(4) . ?
Se1 C1 1.930(3) . ?
Se2 C10 1.911(4) . ?
O1 C7 1.235(4) . ?
N1 C7 1.337(5) . ?
N1 C8 1.455(5) . ?
N1 C9 1.457(6) . ?
O2 C16 1.225(5) . ?
C2 C1 1.387(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.504(5) . ?
C1 C6 1.389(5) . ?
C6 C5 1.382(6) . ?
C6 H6 0.95 . ?
C16 N2 1.323(5) . ?
C16 C11 1.505(5) . ?
C15 C14 1.379(6) . ?
C15 C10 1.390(5) . ?
C15 H15 0.95 . ?
N2 C18 1.460(7) . ?
N2 C17 1.462(6) . ?
C4 C3 1.374(6) . ?
C4 C5 1.374(6) . ?
C4 H4 0.95 . ?
C11 C10 1.388(5) . ?
C11 C12 1.389(5) . ?
C3 H3 0.95 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C5 H5 0.95 . ?
C14 C13 1.380(6) . ?
C14 H14 0.95 . ?
C13 C12 1.388(6) . ?
C13 H13 0.95 . ?
C12 H12 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?

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 Se1 165.235(14) . . ?
C1 Se1 Hg1 103.33(10) . . ?
C10 Se2 Hg1 103.53(10) . . ?
C7 N1 C8 124.4(4) . . ?
C7 N1 C9 120.1(4) . . ?
C8 N1 C9 115.5(4) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C7 122.6(3) . . ?
C3 C2 C7 118.2(3) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 Se1 124.1(3) . . ?
C6 C1 Se1 116.1(3) . . ?
O1 C7 N1 122.5(4) . . ?
O1 C7 C2 120.0(3) . . ?
N1 C7 C2 117.4(3) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
O2 C16 N2 122.7(4) . . ?
O2 C16 C11 119.5(4) . . ?
N2 C16 C11 117.7(3) . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C16 N2 C18 123.5(4) . . ?
C16 N2 C17 118.6(4) . . ?
C18 N2 C17 117.5(4) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C16 121.7(3) . . ?
C12 C11 C16 118.1(3) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 Se2 118.0(3) . . ?
C15 C10 Se2 122.9(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Saket_02
_database_code_depnum_ccdc_archive 'CCDC 1059008'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_date             2015-03-04T23:09:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26  H36  Hg1	N2  O2  Se2'
_chemical_formula_sum            'C26 H36 Hg N2 O2 Se2'
_chemical_formula_weight         767.08

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5402(6)
_cell_length_b                   13.4630(8)
_cell_length_c                   14.1093(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.456(3)
_cell_angle_gamma                90
_cell_volume                     1412.83(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      2.739
_cell_measurement_theta_max      25.721
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       char
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.047
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_number            12457
_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       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.739
_diffrn_reflns_theta_max         25.721
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             2695
_reflns_number_gt                2074
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0209P)²+0.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2695
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0 0.5 0.5 0.03856(8) Uani 1 d . .
Se1 Se 0.15944(6) 0.37476(3) 0.60522(3) 0.05114(13) Uani 1 d . .
O1 O 0.1121(3) 0.64904(17) 0.6416(2) 0.0450(7) Uani 1 d . .
N1 N 0.4110(4) 0.6259(2) 0.6831(2) 0.0326(7) Uani 1 d . .
C6 C 0.2020(5) 0.5258(3) 0.7572(3) 0.0359(9) Uani 1 d . .
C7 C 0.2398(5) 0.6047(2) 0.6878(3) 0.0324(9) Uani 1 d . .
C1 C 0.1525(5) 0.4282(3) 0.7307(3) 0.0352(9) Uani 1 d . .
C11 C 0.4576(5) 0.7139(2) 0.6297(3) 0.0441(11) Uani 1 d . .
H11 H 0.5919 0.7165 0.6388 0.053 Uiso 1 calc . .
C8 C 0.5613(5) 0.5630(3) 0.7292(3) 0.0397(10) Uani 1 d . .
H8 H 0.5068 0.5032 0.7552 0.048 Uiso 1 calc . .
C5 C 0.2062(6) 0.5540(3) 0.8520(3) 0.0521(12) Uani 1 d . .
H5 H 0.2375 0.6204 0.8704 0.063 Uiso 1 calc . .
C10 C 0.6738(6) 0.5258(3) 0.6570(4) 0.0640(14) Uani 1 d . .
H10A H 0.5947 0.5 0.6003 0.096 Uiso 1 calc . .
H10B H 0.7537 0.4728 0.6861 0.096 Uiso 1 calc . .
H10C H 0.7459 0.5806 0.638 0.096 Uiso 1 calc . .
C2 C 0.1077(5) 0.3629(3) 0.7995(3) 0.0496(11) Uani 1 d . .
H2 H 0.0696 0.2973 0.7816 0.06 Uiso 1 calc . .
C13 C 0.3973(6) 0.8094(3) 0.6722(4) 0.0689(16) Uani 1 d . .
H13A H 0.2657 0.8111 0.6636 0.103 Uiso 1 calc . .
H13B H 0.4407 0.8665 0.6396 0.103 Uiso 1 calc . .
H13C H 0.4465 0.8122 0.7409 0.103 Uiso 1 calc . .
C12 C 0.3927(7) 0.7071(3) 0.5221(3) 0.0689(14) Uani 1 d . .
H12A H 0.4306 0.6435 0.4981 0.103 Uiso 1 calc . .
H12B H 0.4444 0.7617 0.4897 0.103 Uiso 1 calc . .
H12C H 0.2612 0.7117 0.5091 0.103 Uiso 1 calc . .
C4 C 0.1662(6) 0.4882(4) 0.9201(4) 0.0670(14) Uani 1 d . .
H4 H 0.1719 0.5089 0.9849 0.08 Uiso 1 calc . .
C3 C 0.1184(6) 0.3933(4) 0.8941(4) 0.0650(14) Uani 1 d . .
H3 H 0.0922 0.3476 0.9412 0.078 Uiso 1 calc . .
C9 C 0.6741(6) 0.6143(4) 0.8134(3) 0.0710(15) Uani 1 d . .
H9A H 0.7276 0.6744 0.791 0.107 Uiso 1 calc . .
H9B H 0.7697 0.5694 0.843 0.107 Uiso 1 calc . .
H9C H 0.598 0.6323 0.8608 0.107 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Se1 2.4301(4) 3_566 ?
Hg1 Se1 2.4301(4) . ?
Se1 C1 1.919(4) . ?
O1 C7 1.225(4) . ?
N1 C7 1.334(4) . ?
N1 C11 1.477(4) . ?
N1 C8 1.478(4) . ?
C6 C5 1.385(6) . ?
C6 C1 1.401(5) . ?
C6 C7 1.504(5) . ?
C1 C2 1.392(5) . ?
C11 C13 1.519(5) . ?
C11 C12 1.520(6) . ?
C11 H11 1 . ?
C8 C9 1.510(5) . ?
C8 C10 1.513(6) . ?
C8 H8 1 . ?
C5 C4 1.377(6) . ?
C5 H5 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C2 C3 1.386(6) . ?
C2 H2 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C4 C3 1.361(6) . ?
C4 H4 0.95 . ?
C3 H3 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?

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
Se1 Hg1 Se1 179.999(13) 3_566 . ?
C1 Se1 Hg1 102.58(10) . . ?
C7 N1 C11 120.7(3) . . ?
C7 N1 C8 122.3(3) . . ?
C11 N1 C8 117.1(3) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 117.3(3) . . ?
C1 C6 C7 124.0(4) . . ?
O1 C7 N1 123.5(3) . . ?
O1 C7 C6 118.3(3) . . ?
N1 C7 C6 118.2(3) . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 Se1 117.0(3) . . ?
C6 C1 Se1 123.5(3) . . ?
N1 C11 C13 111.4(4) . . ?
N1 C11 C12 113.4(3) . . ?
C13 C11 C12 112.2(4) . . ?
N1 C11 H11 106.4 . . ?
C13 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
N1 C8 C9 112.1(3) . . ?
N1 C8 C10 111.6(4) . . ?
C9 C8 C10 112.0(4) . . ?
N1 C8 H8 106.9 . . ?
C9 C8 H8 106.9 . . ?
C10 C8 H8 106.9 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_Saket_DS
_database_code_depnum_ccdc_archive 'CCDC 1059009'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_date             2015-02-25T00:21:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26  H36  N2  O2  Se2'
_chemical_formula_sum            'C26 H36 N2 O2 Se2'
_chemical_formula_weight         566.49

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2091(7)
_cell_length_b                   9.3046(3)
_cell_length_c                   30.9426(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5530.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.718
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       char
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_number            56260
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             5260
_reflns_number_gt                3515
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0406P)²+4.1137P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5260
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.40780(2) 0.64545(5) 0.40781(2) 0.06499(15) Uani 1 d . .
Se2 Se 0.49618(2) 0.69801(5) 0.35948(2) 0.06844(16) Uani 1 d . .
N2 N 0.59737(14) 1.0327(3) 0.32674(9) 0.0439(7) Uani 1 d . .
O1 O 0.29630(14) 0.5273(3) 0.46867(9) 0.0681(8) Uani 1 d . .
N1 N 0.35616(14) 0.3274(3) 0.48774(9) 0.0469(7) Uani 1 d . .
O2 O 0.60385(15) 0.8278(3) 0.28809(11) 0.0814(9) Uani 1 d . .
C1 C 0.36857(18) 0.4727(4) 0.38317(12) 0.0472(9) Uani 1 d . .
C6 C 0.33460(17) 0.3804(4) 0.41144(11) 0.0453(9) Uani 1 d . .
C19 C 0.49194(18) 0.9245(4) 0.29747(11) 0.0468(8) Uani 1 d . .
C20 C 0.56936(19) 0.9253(4) 0.30389(12) 0.0488(9) Uani 1 d . .
C7 C 0.32819(18) 0.4177(4) 0.45849(12) 0.0483(9) Uani 1 d . .
C8 C 0.40697(17) 0.2153(4) 0.47569(12) 0.0538(9) Uani 1 d . .
H8 H 0.4152 0.2237 0.4439 0.065 Uiso 1 calc . .
C14 C 0.45015(19) 0.8273(4) 0.31963(12) 0.0501(9) Uani 1 d . .
C21 C 0.5553(2) 1.1417(4) 0.34912(13) 0.0597(10) Uani 1 d . .
H21 H 0.5054 1.1186 0.3431 0.072 Uiso 1 calc . .
C11 C 0.3409(2) 0.3445(4) 0.53423(12) 0.0586(10) Uani 1 d . .
H11 H 0.3634 0.2617 0.5494 0.07 Uiso 1 calc . .
C5 C 0.3017(2) 0.2593(4) 0.39492(14) 0.0596(10) Uani 1 d . .
H5 H 0.2768 0.1973 0.4138 0.072 Uiso 1 calc . .
C2 C 0.37245(19) 0.4393(4) 0.33946(13) 0.0580(10) Uani 1 d . .
H2 H 0.3968 0.5011 0.3203 0.07 Uiso 1 calc . .
C15 C 0.3789(2) 0.8252(4) 0.31268(13) 0.0619(11) Uani 1 d . .
H15 H 0.3502 0.7606 0.3284 0.074 Uiso 1 calc . .
C4 C 0.3050(2) 0.2286(5) 0.35155(14) 0.0688(12) Uani 1 d . .
H4 H 0.2821 0.1458 0.3405 0.083 Uiso 1 calc . .
C24 C 0.67341(19) 1.0414(5) 0.33201(15) 0.0673(12) Uani 1 d . .
H24 H 0.6827 1.1288 0.3499 0.081 Uiso 1 calc . .
C16 C 0.3500(2) 0.9168(4) 0.28294(14) 0.0670(11) Uani 1 d . .
H16 H 0.3011 0.9146 0.2781 0.08 Uiso 1 calc . .
C18 C 0.4609(2) 1.0148(4) 0.26742(12) 0.0590(10) Uani 1 d . .
H18 H 0.4889 1.0804 0.2516 0.071 Uiso 1 calc . .
C17 C 0.3903(2) 1.0111(4) 0.26016(13) 0.0669(12) Uani 1 d . .
H17 H 0.3697 1.0735 0.2395 0.08 Uiso 1 calc . .
C3 C 0.3411(2) 0.3171(5) 0.32407(14) 0.0668(11) Uani 1 d . .
H3 H 0.3443 0.2937 0.2942 0.08 Uiso 1 calc . .
C12 C 0.2626(2) 0.3320(5) 0.54263(15) 0.0800(14) Uani 1 d . .
H12A H 0.239 0.4179 0.5317 0.12 Uiso 1 calc . .
H12B H 0.2543 0.3231 0.5738 0.12 Uiso 1 calc . .
H12C H 0.2444 0.2468 0.5278 0.12 Uiso 1 calc . .
C10 C 0.4764(2) 0.2405(5) 0.49802(15) 0.0759(13) Uani 1 d . .
H10A H 0.4929 0.3379 0.4916 0.114 Uiso 1 calc . .
H10B H 0.5105 0.1704 0.4875 0.114 Uiso 1 calc . .
H10C H 0.4707 0.2294 0.5293 0.114 Uiso 1 calc . .
C9 C 0.3793(2) 0.0652(5) 0.48416(17) 0.0828(14) Uani 1 d . .
H9A H 0.3741 0.0506 0.5154 0.124 Uiso 1 calc . .
H9B H 0.412 -0.0059 0.4725 0.124 Uiso 1 calc . .
H9C H 0.3339 0.0539 0.4701 0.124 Uiso 1 calc . .
C13 C 0.3724(3) 0.4803(5) 0.55327(15) 0.0863(14) Uani 1 d . .
H13A H 0.3635 0.4831 0.5844 0.129 Uiso 1 calc . .
H13B H 0.3513 0.5647 0.5396 0.129 Uiso 1 calc . .
H13C H 0.4227 0.4808 0.5481 0.129 Uiso 1 calc . .
C22 C 0.5646(3) 1.1353(7) 0.39754(15) 0.111(2) Uani 1 d . .
H22A H 0.5544 1.0379 0.4078 0.167 Uiso 1 calc . .
H22B H 0.5328 1.2036 0.4114 0.167 Uiso 1 calc . .
H22C H 0.6128 1.1604 0.4049 0.167 Uiso 1 calc . .
C23 C 0.5686(3) 1.2908(5) 0.3312(2) 0.1087(19) Uani 1 d . .
H23A H 0.6168 1.3191 0.3374 0.163 Uiso 1 calc . .
H23B H 0.5366 1.3594 0.3448 0.163 Uiso 1 calc . .
H23C H 0.5611 1.2904 0.2999 0.163 Uiso 1 calc . .
C25 C 0.7093(2) 1.0657(7) 0.28923(19) 0.120(2) Uani 1 d . .
H25A H 0.7592 1.0804 0.2941 0.179 Uiso 1 calc . .
H25B H 0.6896 1.151 0.2752 0.179 Uiso 1 calc . .
H25C H 0.7024 0.9817 0.2706 0.179 Uiso 1 calc . .
C26 C 0.7023(3) 0.9150(6) 0.3572(2) 0.119(2) Uani 1 d . .
H26A H 0.6788 0.9089 0.3853 0.179 Uiso 1 calc . .
H26B H 0.7524 0.9283 0.3617 0.179 Uiso 1 calc . .
H26C H 0.6942 0.826 0.341 0.179 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Se1 C1 1.932(4) . ?
Se1 Se2 2.3147(6) . ?
Se2 C14 1.936(3) . ?
N2 C20 1.338(4) . ?
N2 C21 1.470(4) . ?
N2 C24 1.472(4) . ?
O1 C7 1.231(4) . ?
N1 C7 1.347(4) . ?
N1 C8 1.476(4) . ?
N1 C11 1.477(4) . ?
O2 C20 1.225(4) . ?
C1 C6 1.389(5) . ?
C1 C2 1.390(5) . ?
C6 C5 1.389(5) . ?
C6 C7 1.502(5) . ?
C19 C18 1.388(5) . ?
C19 C14 1.390(5) . ?
C19 C20 1.500(5) . ?
C8 C9 1.517(6) . ?
C8 C10 1.521(5) . ?
C8 H8 1 . ?
C14 C15 1.385(5) . ?
C21 C22 1.510(6) . ?
C21 C23 1.515(6) . ?
C21 H21 1 . ?
C11 C13 1.520(6) . ?
C11 C12 1.531(5) . ?
C11 H11 1 . ?
C5 C4 1.374(5) . ?
C5 H5 0.95 . ?
C2 C3 1.372(5) . ?
C2 H2 0.95 . ?
C15 C16 1.372(5) . ?
C15 H15 0.95 . ?
C4 C3 1.372(6) . ?
C4 H4 0.95 . ?
C24 C25 1.509(6) . ?
C24 C26 1.516(7) . ?
C24 H24 1 . ?
C16 C17 1.366(6) . ?
C16 H16 0.95 . ?
C18 C17 1.375(5) . ?
C18 H18 0.95 . ?
C17 H17 0.95 . ?
C3 H3 0.95 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?

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
C1 Se1 Se2 101.94(11) . . ?
C14 Se2 Se1 101.99(11) . . ?
C20 N2 C21 122.9(3) . . ?
C20 N2 C24 119.9(3) . . ?
C21 N2 C24 117.1(3) . . ?
C7 N1 C8 122.3(3) . . ?
C7 N1 C11 120.5(3) . . ?
C8 N1 C11 117.0(3) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 Se1 116.7(3) . . ?
C2 C1 Se1 123.3(3) . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 120.4(3) . . ?
C5 C6 C7 120.4(3) . . ?
C18 C19 C14 118.4(3) . . ?
C18 C19 C20 120.8(3) . . ?
C14 C19 C20 120.7(3) . . ?
O2 C20 N2 123.1(3) . . ?
O2 C20 C19 118.7(3) . . ?
N2 C20 C19 118.2(3) . . ?
O1 C7 N1 122.9(3) . . ?
O1 C7 C6 118.7(3) . . ?
N1 C7 C6 118.3(3) . . ?
N1 C8 C9 112.0(3) . . ?
N1 C8 C10 110.9(3) . . ?
C9 C8 C10 111.8(3) . . ?
N1 C8 H8 107.3 . . ?
C9 C8 H8 107.3 . . ?
C10 C8 H8 107.3 . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 Se2 122.8(3) . . ?
C19 C14 Se2 117.0(3) . . ?
N2 C21 C22 112.0(4) . . ?
N2 C21 C23 111.5(4) . . ?
C22 C21 C23 112.3(4) . . ?
N2 C21 H21 106.9 . . ?
C22 C21 H21 106.9 . . ?
C23 C21 H21 106.9 . . ?
N1 C11 C13 112.8(3) . . ?
N1 C11 C12 110.6(3) . . ?
C13 C11 C12 112.9(4) . . ?
N1 C11 H11 106.7 . . ?
C13 C11 H11 106.7 . . ?
C12 C11 H11 106.7 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C24 C25 111.4(4) . . ?
N2 C24 C26 112.2(4) . . ?
C25 C24 C26 113.6(4) . . ?
N2 C24 H24 106.4 . . ?
C25 C24 H24 106.4 . . ?
C26 C24 H24 106.4 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_SAMSDM
_database_code_depnum_ccdc_archive 'CCDC 1059010'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-18 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         ?
_chemical_formula_sum            'C18 H20 N2 O2 Se2'
_chemical_formula_weight         454.28

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'
Se Se -0.0929 2.2259 '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                   14.2781(7)
_cell_length_b                   12.1561(6)
_cell_length_c                   11.4422(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.62
_cell_angle_gamma                90
_cell_volume                     1819.58(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.56

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   0.619
_exptl_transmission_factor_max   0.665
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.076
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26969
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         34.716
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7496
_reflns_number_gt                4648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (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)+(0.0427P)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         7496
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.048
_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
Se1 Se 0.63360(2) 0.47574(2) 0.62884(2) 0.03734(6) Uani 1 1 d . . . . .
Se2 Se 0.79678(2) 0.52563(2) 0.65017(2) 0.04029(6) Uani 1 1 d . . . . .
O1 O 0.45954(11) 0.35325(12) 0.61730(14) 0.0581(4) Uani 1 1 d . . . . .
O2 O 0.99804(12) 0.59398(12) 0.71361(18) 0.0657(4) Uani 1 1 d . . . . .
C8 C 0.66744(13) 0.40791(12) 0.79424(15) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.80845(14) 0.67467(14) 0.71526(16) 0.0369(4) Uani 1 1 d . . . . .
C2 C 0.74021(15) 0.71649(16) 0.76001(19) 0.0465(5) Uani 1 1 d . . . . .
H2 H 0.6835 0.6750 0.7531 0.056 Uiso 1 1 calc R U . . .
C3 C 0.75442(19) 0.82008(17) 0.8156(2) 0.0590(6) Uani 1 1 d . . . . .
H3 H 0.7080 0.8473 0.8466 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8376(2) 0.88220(18) 0.8246(2) 0.0661(7) Uani 1 1 d . . . . .
H4 H 0.8484 0.9507 0.8639 0.079 Uiso 1 1 calc R U . . .
C5 C 0.90460(17) 0.84312(16) 0.7754(2) 0.0532(5) Uani 1 1 d . . . . .
H5 H 0.9593 0.8866 0.7792 0.064 Uiso 1 1 calc R U . . .
C6 C 0.89151(14) 0.73861(14) 0.71964(17) 0.0396(4) Uani 1 1 d . . . . .
C7 C 0.97092(14) 0.68949(15) 0.68175(19) 0.0426(4) Uani 1 1 d . . . . .
N1 N 1.01426(12) 0.74999(13) 0.61970(15) 0.0467(4) Uani 1 1 d . . . . .
C9 C 1.09851(18) 0.7017(2) 0.5965(3) 0.0696(7) Uani 1 1 d . . . . .
H9A H 1.1038 0.6249 0.6177 0.104 Uiso 1 1 calc R U . . .
H9B H 1.1611 0.7381 0.6484 0.104 Uiso 1 1 calc R U . . .
H9C H 1.0863 0.7102 0.5082 0.104 Uiso 1 1 calc R U . . .
C10 C 0.97565(18) 0.85530(17) 0.5572(2) 0.0572(6) Uani 1 1 d . . . . .
H10A H 0.9055 0.8639 0.5451 0.086 Uiso 1 1 calc R U . . .
H10B H 0.9805 0.8570 0.4759 0.086 Uiso 1 1 calc R U . . .
H10C H 1.0156 0.9141 0.6096 0.086 Uiso 1 1 calc R U . . .
C11 C 0.74728(14) 0.44452(15) 0.90303(18) 0.0392(4) Uani 1 1 d . . . . .
H11 H 0.7886 0.5013 0.8965 0.047 Uiso 1 1 calc R U . . .
C12 C 0.76723(16) 0.39907(17) 1.02069(18) 0.0466(5) Uani 1 1 d . . . . .
H12 H 0.8218 0.4243 1.0926 0.056 Uiso 1 1 calc R U . . .
C13 C 0.70529(17) 0.31544(19) 1.03081(19) 0.0528(5) Uani 1 1 d . . . . .
H13 H 0.7172 0.2851 1.1101 0.063 Uiso 1 1 calc R U . . .
C14 C 0.62546(16) 0.27681(17) 0.92261(18) 0.0483(5) Uani 1 1 d . . . . .
H14 H 0.5841 0.2206 0.9302 0.058 Uiso 1 1 calc R U . . .
C15 C 0.60634(13) 0.32058(14) 0.80356(16) 0.0350(4) Uani 1 1 d . . . . .
C16 C 0.51829(14) 0.28383(15) 0.68629(18) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.50572(14) 0.17657(13) 0.65818(17) 0.0503(4) Uani 1 1 d . . . . .
C18 C 0.5783(2) 0.08980(17) 0.7237(3) 0.0697(7) Uani 1 1 d . . . . .
H18A H 0.6406 0.1221 0.7828 0.105 Uiso 1 1 calc R U . . .
H18B H 0.5923 0.0466 0.6624 0.105 Uiso 1 1 calc R U . . .
H18C H 0.5497 0.0436 0.7691 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4198(2) 0.1432(2) 0.5427(2) 0.0757(8) Uani 1 1 d . . . . .
H19A H 0.3667 0.1975 0.5212 0.114 Uiso 1 1 calc R U . . .
H19B H 0.3941 0.0736 0.5568 0.114 Uiso 1 1 calc R U . . .
H19C H 0.4418 0.1364 0.4741 0.114 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
Se1 C8 1.9396(16) . ?
Se1 Se2 2.3237(3) . ?
Se2 C1 1.9404(17) . ?
O1 C16 1.228(2) . ?
O2 C7 1.232(2) . ?
C8 C11 1.382(2) . ?
C8 C15 1.405(2) . ?
C1 C2 1.367(3) . ?
C1 C6 1.402(2) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(3) . ?
C7 N1 1.334(2) . ?
N1 C9 1.455(3) . ?
N1 C10 1.462(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(2) . ?
C16 N2 1.338(2) . ?
N2 C19 1.455(3) . ?
N2 C18 1.458(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Se1 Se2 99.28(5) . . ?
C1 Se2 Se1 102.26(5) . . ?
C11 C8 C15 119.21(16) . . ?
C11 C8 Se1 122.35(13) . . ?
C15 C8 Se1 118.41(12) . . ?
C2 C1 C6 119.99(17) . . ?
C2 C1 Se2 121.76(14) . . ?
C6 C1 Se2 118.21(14) . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.43(19) . . ?
C5 C6 C7 121.16(18) . . ?
C1 C6 C7 119.89(16) . . ?
O2 C7 N1 121.28(19) . . ?
O2 C7 C6 118.47(17) . . ?
N1 C7 C6 120.18(16) . . ?
C7 N1 C9 117.91(17) . . ?
C7 N1 C10 125.35(17) . . ?
C9 N1 C10 116.18(17) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 121.66(18) . . ?
C12 C11 H11 119.2 . . ?
C8 C11 H11 119.2 . . ?
C11 C12 C13 119.27(19) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.93(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.08(18) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C8 118.79(16) . . ?
C14 C15 C16 122.18(16) . . ?
C8 C15 C16 118.87(15) . . ?
O1 C16 N2 121.59(18) . . ?
O1 C16 C15 118.98(16) . . ?
N2 C16 C15 119.43(18) . . ?
C16 N2 C19 118.3(2) . . ?
C16 N2 C18 125.62(18) . . ?
C19 N2 C18 115.6(2) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.0(3) . . . . ?
Se2 C1 C2 C3 174.78(16) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -171.8(2) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
Se2 C1 C6 C5 -175.24(14) . . . . ?
C2 C1 C6 C7 174.50(17) . . . . ?
Se2 C1 C6 C7 -3.4(2) . . . . ?
C5 C6 C7 O2 132.2(2) . . . . ?
C1 C6 C7 O2 -39.5(3) . . . . ?
C5 C6 C7 N1 -44.9(3) . . . . ?
C1 C6 C7 N1 143.46(18) . . . . ?
O2 C7 N1 C9 -3.2(3) . . . . ?
C6 C7 N1 C9 173.83(19) . . . . ?
O2 C7 N1 C10 167.9(2) . . . . ?
C6 C7 N1 C10 -15.1(3) . . . . ?
C15 C8 C11 C12 -1.3(3) . . . . ?
Se1 C8 C11 C12 176.77(14) . . . . ?
C8 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C8 -2.0(3) . . . . ?
C13 C14 C15 C16 -177.37(19) . . . . ?
C11 C8 C15 C14 2.6(3) . . . . ?
Se1 C8 C15 C14 -175.51(13) . . . . ?
C11 C8 C15 C16 178.13(16) . . . . ?
Se1 C8 C15 C16 0.0(2) . . . . ?
C14 C15 C16 O1 127.8(2) . . . . ?
C8 C15 C16 O1 -47.6(2) . . . . ?
C14 C15 C16 N2 -52.9(3) . . . . ?
C8 C15 C16 N2 131.82(18) . . . . ?
O1 C16 N2 C19 -0.1(3) . . . . ?
C15 C16 N2 C19 -179.47(18) . . . . ?
O1 C16 N2 C18 171.2(2) . . . . ?
C15 C16 N2 C18 -8.2(3) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.073

