# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1949556'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay Sangit kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N2 O2 Se2'
_chemical_formula_weight         578.41

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      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

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

_cell_length_a                   8.0735(2)
_cell_length_b                   8.0735(2)
_cell_length_c                   31.3692(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1770.75(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5322
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      22.79

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29529
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         30.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6671
_reflns_number_gt                5531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.892
_reflns_Friedel_fraction_full    0.946

_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6671
_refine_ls_number_parameters     315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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
Se1 Se 0.81240(6) 0.69359(6) 0.20807(2) 0.02562(11) Uani 1 1 d . . . . .
Se2 Se 0.95016(6) 0.97174(6) 0.16680(2) 0.02522(11) Uani 1 1 d . . . . .
O1 O 0.9119(4) 1.2985(5) 0.24316(12) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.4229(5) 0.3675(5) 0.13362(11) 0.0317(8) Uani 1 1 d . . . . .
N1 N 0.6722(5) 1.1144(5) 0.18210(12) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.3914(5) 0.5603(5) 0.19645(11) 0.0228(8) Uani 1 1 d . . . . .
C014 C 0.1838(6) 0.4618(6) 0.13608(14) 0.0213(9) Uani 1 1 d . . . . .
C1 C 0.7382(6) 0.9311(6) 0.13097(14) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.6990(7) 0.8272(6) 0.09280(15) 0.0251(10) Uani 1 1 d . . . . .
C3 C 0.8067(7) 0.7295(7) 0.07933(17) 0.0345(12) Uani 1 1 d . . . . .
H3 H 0.776125 0.624172 0.098124 0.052 Uiso 1 1 calc R U . . .
H1 H 0.941589 0.818715 0.080538 0.052 Uiso 1 1 calc R U . . .
H2 H 0.771493 0.683009 0.050703 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5514(7) 0.8124(6) 0.06714(15) 0.0286(10) Uani 1 1 d . . . . .
H4 H 0.523621 0.744350 0.041714 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4456(7) 0.8964(6) 0.07861(15) 0.0290(10) Uani 1 1 d . . . . .
H5 H 0.348576 0.885591 0.060797 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4827(7) 0.9962(6) 0.11634(16) 0.0279(10) Uani 1 1 d . . . . .
H6 H 0.410724 1.052536 0.123928 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6273(6) 1.0128(6) 0.14303(14) 0.0226(9) Uani 1 1 d . . . . .
C8 C 0.5412(6) 1.1219(6) 0.20371(15) 0.0267(10) Uani 1 1 d . . . . .
H12 H 0.416736 1.061214 0.193267 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5827(6) 1.2233(6) 0.24419(15) 0.0257(10) Uani 1 1 d . . . . .
C10 C 0.7656(7) 1.3038(6) 0.26266(15) 0.0285(10) Uani 1 1 d . . . . .
C11 C 0.7975(8) 1.3915(7) 0.30253(16) 0.0367(12) Uani 1 1 d . . . . .
H11 H 0.917679 1.445148 0.315144 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6509(9) 1.3982(7) 0.32301(16) 0.0424(14) Uani 1 1 d . . . . .
H10 H 0.673798 1.457371 0.349501 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4715(8) 1.3201(7) 0.30558(17) 0.0410(13) Uani 1 1 d . . . . .
H8 H 0.374028 1.325716 0.320125 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4375(7) 1.2330(7) 0.26614(16) 0.0325(11) Uani 1 1 d . . . . .
H9 H 0.316377 1.180266 0.254061 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6504(6) 0.7386(6) 0.24614(14) 0.0223(9) Uani 1 1 d . . . . .
C16 C 0.7225(6) 0.8415(6) 0.28407(15) 0.0259(10) Uani 1 1 d . . . . .
C17 C 0.5959(7) 0.8604(6) 0.31114(15) 0.0281(10) Uani 1 1 d . . . . .
H21 H 0.641409 0.930354 0.336202 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4046(7) 0.7770(6) 0.30130(14) 0.0296(10) Uani 1 1 d . . . . .
H20 H 0.322033 0.787727 0.320293 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3335(6) 0.6776(7) 0.26362(16) 0.0253(10) Uani 1 1 d . . . . .
H19 H 0.203934 0.622397 0.257340 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4568(6) 0.6600(6) 0.23489(14) 0.0218(9) Uani 1 1 d . . . . .
C21 C 0.2542(6) 0.5613(6) 0.17611(15) 0.0233(9) Uani 1 1 d . . . . .
H18 H 0.198194 0.628001 0.187462 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0311(7) 0.4629(7) 0.11562(15) 0.0268(10) Uani 1 1 d . . . . .
H17 H -0.026734 0.524841 0.128483 0.032 Uiso 1 1 calc R U . . .
C23 C -0.0361(7) 0.3749(7) 0.07701(15) 0.0305(11) Uani 1 1 d . . . . .
H16 H -0.139409 0.375668 0.064102 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0510(7) 0.2851(6) 0.05751(15) 0.0305(11) Uani 1 1 d . . . . .
H15 H 0.007327 0.226637 0.031146 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2032(7) 0.2818(6) 0.07698(16) 0.0295(10) Uani 1 1 d . . . . .
H14 H 0.260453 0.219972 0.063781 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2703(6) 0.3700(6) 0.11600(14) 0.0236(9) Uani 1 1 d . . . . .
C27 C 0.9300(7) 0.9374(8) 0.29589(19) 0.0380(13) Uani 1 1 d . . . . .
H23 H 1.003435 1.037916 0.275911 0.057 Uiso 1 1 calc R U . . .
H24 H 0.972279 0.845443 0.295315 0.057 Uiso 1 1 calc R U . . .
H22 H 0.947259 0.990364 0.324032 0.057 Uiso 1 1 calc R U . . .
H7 H 0.870(8) 1.223(8) 0.218(2) 0.057 Uiso 1 1 d . U . . .
H13 H 0.445(9) 0.418(9) 0.1578(19) 0.057 Uiso 1 1 d . 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 C15 1.935(4) . ?
Se1 Se2 2.3364(6) . ?
Se2 C1 1.933(4) . ?
O1 C10 1.350(6) . ?
O1 H7 0.96(6) . ?
O2 C26 1.359(5) . ?
O2 H13 0.84(6) . ?
N1 C8 1.283(6) . ?
N1 C7 1.417(6) . ?
N2 C21 1.282(5) . ?
N2 C20 1.399(5) . ?
C014 C22 1.394(6) . ?
C014 C26 1.397(6) . ?
C014 C21 1.445(6) . ?
C1 C7 1.404(6) . ?
C1 C2 1.404(6) . ?
C2 C4 1.393(6) . ?
C2 C3 1.497(6) . ?
C3 H3 0.9600 . ?
C3 H1 0.9600 . ?
C3 H2 0.9600 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9300 . ?
C8 C9 1.456(7) . ?
C8 H12 0.9300 . ?
C9 C14 1.395(6) . ?
C9 C10 1.407(6) . ?
C10 C11 1.396(7) . ?
C11 C12 1.371(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(8) . ?
C12 H10 0.9300 . ?
C13 C14 1.381(7) . ?
C13 H8 0.9300 . ?
C14 H9 0.9300 . ?
C15 C16 1.400(6) . ?
C15 C20 1.407(6) . ?
C16 C17 1.394(7) . ?
C16 C27 1.499(6) . ?
C17 C18 1.376(6) . ?
C17 H21 0.9300 . ?
C18 C19 1.382(7) . ?
C18 H20 0.9300 . ?
C19 C20 1.402(6) . ?
C19 H19 0.9300 . ?
C21 H18 0.9300 . ?
C22 C23 1.371(7) . ?
C22 H17 0.9300 . ?
C23 C24 1.380(7) . ?
C23 H16 0.9300 . ?
C24 C25 1.384(7) . ?
C24 H15 0.9300 . ?
C25 C26 1.383(6) . ?
C25 H14 0.9300 . ?
C27 H23 0.9600 . ?
C27 H24 0.9600 . ?
C27 H22 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
C15 Se1 Se2 101.71(12) . . ?
C1 Se2 Se1 101.74(12) . . ?
C10 O1 H7 111(4) . . ?
C26 O2 H13 110(4) . . ?
C8 N1 C7 120.4(4) . . ?
C21 N2 C20 120.2(4) . . ?
C22 C014 C26 118.3(4) . . ?
C22 C014 C21 120.0(4) . . ?
C26 C014 C21 121.6(4) . . ?
C7 C1 C2 120.3(4) . . ?
C7 C1 Se2 118.8(3) . . ?
C2 C1 Se2 120.9(3) . . ?
C4 C2 C1 118.1(4) . . ?
C4 C2 C3 119.3(4) . . ?
C1 C2 C3 122.6(4) . . ?
C2 C3 H3 109.5 . . ?
C2 C3 H1 109.5 . . ?
H3 C3 H1 109.5 . . ?
C2 C3 H2 109.5 . . ?
H3 C3 H2 109.5 . . ?
H1 C3 H2 109.5 . . ?
C5 C4 C2 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C2 C4 H4 119.3 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C1 119.7(4) . . ?
C6 C7 N1 122.4(4) . . ?
C1 C7 N1 117.8(4) . . ?
N1 C8 C9 121.6(4) . . ?
N1 C8 H12 119.2 . . ?
C9 C8 H12 119.2 . . ?
C14 C9 C10 119.2(4) . . ?
C14 C9 C8 119.9(4) . . ?
C10 C9 C8 120.8(4) . . ?
O1 C10 C11 118.6(5) . . ?
O1 C10 C9 122.1(4) . . ?
C11 C10 C9 119.2(5) . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H10 119.0 . . ?
C13 C12 H10 119.0 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H8 120.5 . . ?
C14 C13 H8 120.5 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H9 119.6 . . ?
C9 C14 H9 119.6 . . ?
C16 C15 C20 121.3(4) . . ?
C16 C15 Se1 121.1(3) . . ?
C20 C15 Se1 117.6(3) . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 C27 118.9(4) . . ?
C15 C16 C27 122.8(4) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H21 119.5 . . ?
C16 C17 H21 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H20 119.5 . . ?
C19 C18 H20 119.5 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N2 C20 C19 122.0(4) . . ?
N2 C20 C15 119.4(4) . . ?
C19 C20 C15 118.6(4) . . ?
N2 C21 C014 122.0(4) . . ?
N2 C21 H18 119.0 . . ?
C014 C21 H18 119.0 . . ?
C23 C22 C014 121.7(4) . . ?
C23 C22 H17 119.1 . . ?
C014 C22 H17 119.1 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H16 120.3 . . ?
C24 C23 H16 120.3 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H15 119.8 . . ?
C25 C24 H15 119.8 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H14 119.9 . . ?
C24 C25 H14 119.9 . . ?
O2 C26 C25 118.5(4) . . ?
O2 C26 C014 121.5(4) . . ?
C25 C26 C014 120.1(4) . . ?
C16 C27 H23 109.5 . . ?
C16 C27 H24 109.5 . . ?
H23 C27 H24 109.5 . . ?
C16 C27 H22 109.5 . . ?
H23 C27 H22 109.5 . . ?
H24 C27 H22 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
C7 C1 C2 C4 1.6(6) . . . . ?
Se2 C1 C2 C4 -176.3(3) . . . . ?
C7 C1 C2 C3 -177.1(4) . . . . ?
Se2 C1 C2 C3 5.0(6) . . . . ?
C1 C2 C4 C5 -0.1(7) . . . . ?
C3 C2 C4 C5 178.6(4) . . . . ?
C2 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C1 1.4(7) . . . . ?
C5 C6 C7 N1 179.7(4) . . . . ?
C2 C1 C7 C6 -2.2(6) . . . . ?
Se2 C1 C7 C6 175.7(3) . . . . ?
C2 C1 C7 N1 179.4(4) . . . . ?
Se2 C1 C7 N1 -2.7(5) . . . . ?
C8 N1 C7 C6 31.2(6) . . . . ?
C8 N1 C7 C1 -150.4(4) . . . . ?
C7 N1 C8 C9 179.3(4) . . . . ?
N1 C8 C9 C14 178.1(4) . . . . ?
N1 C8 C9 C10 -5.1(7) . . . . ?
C14 C9 C10 O1 179.7(4) . . . . ?
C8 C9 C10 O1 2.9(7) . . . . ?
C14 C9 C10 C11 0.0(7) . . . . ?
C8 C9 C10 C11 -176.8(4) . . . . ?
O1 C10 C11 C12 -179.8(4) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C10 C9 C14 C13 -0.1(7) . . . . ?
C8 C9 C14 C13 176.7(4) . . . . ?
C20 C15 C16 C17 1.5(6) . . . . ?
Se1 C15 C16 C17 -176.7(3) . . . . ?
C20 C15 C16 C27 -176.2(4) . . . . ?
Se1 C15 C16 C27 5.5(6) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C27 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C19 -2.2(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C21 N2 C20 C19 34.0(6) . . . . ?
C21 N2 C20 C15 -148.8(4) . . . . ?
C18 C19 C20 N2 179.8(4) . . . . ?
C18 C19 C20 C15 2.5(7) . . . . ?
C16 C15 C20 N2 179.2(4) . . . . ?
Se1 C15 C20 N2 -2.4(5) . . . . ?
C16 C15 C20 C19 -3.4(6) . . . . ?
Se1 C15 C20 C19 174.9(3) . . . . ?
C20 N2 C21 C014 179.3(4) . . . . ?
C22 C014 C21 N2 178.4(4) . . . . ?
C26 C014 C21 N2 -4.4(6) . . . . ?
C26 C014 C22 C23 0.8(7) . . . . ?
C21 C014 C22 C23 178.1(4) . . . . ?
C014 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 O2 -178.5(4) . . . . ?
C24 C25 C26 C014 0.4(7) . . . . ?
C22 C014 C26 O2 178.4(4) . . . . ?
C21 C014 C26 O2 1.1(6) . . . . ?
C22 C014 C26 C25 -0.5(6) . . . . ?
C21 C014 C26 C25 -177.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 O1 0.93 2.54 3.308(6) 140.7 1_445
C6 H6 O2 0.93 2.51 3.310(6) 143.9 1_565
O2 H13 N2 0.84(6) 1.87(6) 2.601(5) 146(6) .
O2 H13 Se1 0.84(6) 3.10(6) 3.741(3) 135(5) .
O1 H7 N1 0.96(6) 1.78(6) 2.598(5) 142(5) .
O1 H7 Se2 0.96(6) 2.90(6) 3.689(4) 140(4) .
C19 H19 O1 0.93 2.54 3.308(6) 140.7 1_445
C6 H6 O2 0.93 2.51 3.310(6) 143.9 1_565
O2 H13 N2 0.84(6) 1.87(6) 2.601(5) 146(6) .
O2 H13 Se1 0.84(6) 3.10(6) 3.741(3) 135(5) .
O1 H7 N1 0.96(6) 1.78(6) 2.598(5) 142(5) .
O1 H7 Se2 0.96(6) 2.90(6) 3.689(4) 140(4) .
O1 H7 Se2 0.96(6) 2.90(6) 3.689(4) 140(4) .
O1 H7 N1 0.96(6) 1.78(6) 2.598(5) 142(5) .
O2 H13 Se1 0.84(6) 3.10(6) 3.741(3) 135(5) .
O2 H13 N2 0.84(6) 1.87(6) 2.601(5) 146(6) .
C6 H6 O2 0.93 2.51 3.310(6) 143.9 1_565
C19 H19 O1 0.93 2.54 3.308(6) 140.7 1_445
C6 H6 O2 0.93 2.51 3.310(6) 143.9 1_565
C19 H19 O1 0.93 2.54 3.308(6) 140.7 1_445
O1 H7 Se2 0.96(6) 2.90(6) 3.689(4) 140(4) .
O1 H7 N1 0.96(6) 1.78(6) 2.598(5) 142(5) .
O2 H13 Se1 0.84(6) 3.10(6) 3.741(3) 135(5) .
O2 H13 N2 0.84(6) 1.87(6) 2.601(5) 146(6) .

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1949554'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay Sangit kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.24 H1.92 N0.16 O0.32 Se0.16'
_chemical_formula_weight         48.83

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.107(13)
_cell_length_b                   8.995(4)
_cell_length_c                   11.722(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.71(3)
_cell_angle_gamma                90
_cell_volume                     2541(2)
_cell_formula_units_Z            50
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3539
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.67

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18783
_diffrn_reflns_av_unetI/netI     0.1444
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_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             3869
_reflns_number_gt                1964
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+23.0918P] 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         3869
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.45351(2) 0.54401(6) 0.72521(5) 0.03547(19) Uani 1 1 d . . . . .
O002 O 0.30171(16) 0.6060(4) 0.7605(3) 0.0345(9) Uani 1 1 d . . . . .
H002 H 0.327341 0.560157 0.732414 0.052 Uiso 1 1 calc R U . . .
O1 O 0.12284(16) 0.6656(4) 0.4613(3) 0.0386(10) Uani 1 1 d . . . . .
N004 N 0.35202(17) 0.4489(5) 0.6033(3) 0.0239(9) Uani 1 1 d . . . . .
C005 C 0.3963(2) 0.3623(6) 0.5628(4) 0.0238(11) Uani 1 1 d . . . . .
C006 C 0.2610(2) 0.5533(6) 0.5750(4) 0.0248(11) Uani 1 1 d . . . . .
C007 C 0.2159(2) 0.5678(6) 0.4985(4) 0.0269(11) Uani 1 1 d . . . . .
H007 H 0.217289 0.526093 0.425994 0.032 Uiso 1 1 calc R U . . .
C008 C 0.3887(2) 0.2484(6) 0.4823(4) 0.0311(12) Uani 1 1 d . . . . .
H008 H 0.353529 0.228005 0.451246 0.037 Uiso 1 1 calc R U . . .
C009 C 0.4488(2) 0.3895(6) 0.6108(4) 0.0287(12) Uani 1 1 d . . . . .
C00A C 0.4345(2) 0.1660(6) 0.4494(5) 0.0332(13) Uani 1 1 d . . . . .
H00A H 0.429903 0.089724 0.396438 0.040 Uiso 1 1 calc R U . . .
C00B C 0.1689(2) 0.6448(6) 0.5309(5) 0.0286(12) Uani 1 1 d . . . . .
C00C C 0.3095(2) 0.4732(6) 0.5371(4) 0.0248(11) Uani 1 1 d . . . . .
H00C H 0.309855 0.438440 0.462447 0.030 Uiso 1 1 calc R U . . .
C00D C 0.2118(2) 0.6940(6) 0.7142(4) 0.0309(13) Uani 1 1 d . . . . .
H00D H 0.210358 0.737718 0.785966 0.037 Uiso 1 1 calc R U . . .
C00E C 0.2588(2) 0.6149(6) 0.6838(4) 0.0274(12) Uani 1 1 d . . . . .
C00F C 0.1678(2) 0.7074(6) 0.6388(5) 0.0341(13) Uani 1 1 d . . . . .
H00F H 0.136424 0.759491 0.660333 0.041 Uiso 1 1 calc R U . . .
C00G C 0.1223(2) 0.5984(7) 0.3509(4) 0.0379(14) Uani 1 1 d . . . . .
H00B H 0.088020 0.621268 0.311142 0.057 Uiso 1 1 calc R U . . .
H00E H 0.152765 0.636081 0.308558 0.057 Uiso 1 1 calc R U . . .
H00G H 0.125899 0.492539 0.358907 0.057 Uiso 1 1 calc R U . . .
C00H C 0.4858(2) 0.1962(7) 0.4942(5) 0.0391(14) Uani 1 1 d . . . . .
H00H H 0.516076 0.141666 0.470128 0.047 Uiso 1 1 calc R U . . .
C00I C 0.4939(2) 0.3067(6) 0.5750(5) 0.0381(14) Uani 1 1 d . . . . .
H00I H 0.529281 0.325781 0.605198 0.046 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 C009 1.932(5) . ?
Se1 Se1 2.2989(17) 2_656 ?
O002 C00E 1.352(6) . ?
O002 H002 0.8200 . ?
O1 C00B 1.372(6) . ?
O1 C00G 1.428(6) . ?
N004 C00C 1.285(6) . ?
N004 C005 1.415(6) . ?
C005 C009 1.391(7) . ?
C005 C008 1.401(7) . ?
C006 C00E 1.393(7) . ?
C006 C007 1.394(7) . ?
C006 C00C 1.456(7) . ?
C007 C00B 1.390(7) . ?
C007 H007 0.9300 . ?
C008 C00A 1.395(7) . ?
C008 H008 0.9300 . ?
C009 C00I 1.394(8) . ?
C00A C00H 1.356(8) . ?
C00A H00A 0.9300 . ?
C00B C00F 1.386(7) . ?
C00C H00C 0.9300 . ?
C00D C00F 1.366(8) . ?
C00D C00E 1.394(7) . ?
C00D H00D 0.9300 . ?
C00F H00F 0.9300 . ?
C00G H00B 0.9600 . ?
C00G H00E 0.9600 . ?
C00G H00G 0.9600 . ?
C00H C00I 1.383(8) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 Se1 Se1 102.28(17) . 2_656 ?
C00E O002 H002 109.5 . . ?
C00B O1 C00G 117.8(4) . . ?
C00C N004 C005 119.1(4) . . ?
C009 C005 C008 120.1(5) . . ?
C009 C005 N004 116.9(5) . . ?
C008 C005 N004 122.9(5) . . ?
C00E C006 C007 120.2(5) . . ?
C00E C006 C00C 121.9(5) . . ?
C007 C006 C00C 117.9(4) . . ?
C00B C007 C006 119.7(5) . . ?
C00B C007 H007 120.1 . . ?
C006 C007 H007 120.1 . . ?
C00A C008 C005 119.0(5) . . ?
C00A C008 H008 120.5 . . ?
C005 C008 H008 120.5 . . ?
C005 C009 C00I 119.5(5) . . ?
C005 C009 Se1 116.3(4) . . ?
C00I C009 Se1 124.3(4) . . ?
C00H C00A C008 120.5(5) . . ?
C00H C00A H00A 119.7 . . ?
C008 C00A H00A 119.7 . . ?
O1 C00B C00F 116.7(5) . . ?
O1 C00B C007 123.9(5) . . ?
C00F C00B C007 119.4(5) . . ?
N004 C00C C006 122.3(4) . . ?
N004 C00C H00C 118.9 . . ?
C006 C00C H00C 118.9 . . ?
C00F C00D C00E 120.1(5) . . ?
C00F C00D H00D 119.9 . . ?
C00E C00D H00D 119.9 . . ?
O002 C00E C006 122.4(5) . . ?
O002 C00E C00D 118.2(5) . . ?
C006 C00E C00D 119.3(5) . . ?
C00D C00F C00B 121.2(5) . . ?
C00D C00F H00F 119.4 . . ?
C00B C00F H00F 119.4 . . ?
O1 C00G H00B 109.5 . . ?
O1 C00G H00E 109.5 . . ?
H00B C00G H00E 109.5 . . ?
O1 C00G H00G 109.5 . . ?
H00B C00G H00G 109.5 . . ?
H00E C00G H00G 109.5 . . ?
C00A C00H C00I 121.1(5) . . ?
C00A C00H H00H 119.4 . . ?
C00I C00H H00H 119.4 . . ?
C00H C00I C009 119.7(6) . . ?
C00H C00I H00I 120.1 . . ?
C009 C00I H00I 120.1 . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.163



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1949552'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay Sangit kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.71 H2.86 N0.29 O0.29 Se0.29'
_chemical_formula_weight         78.62

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

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

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

_cell_length_a                   12.5499(8)
_cell_length_b                   12.6715(7)
_cell_length_c                   16.6217(11)
_cell_angle_alpha                68.735(2)
_cell_angle_beta                 68.016(2)
_cell_angle_gamma                89.905(2)
_cell_volume                     2256.5(2)
_cell_formula_units_Z            28
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3867
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.77

_exptl_crystal_description       rectangular
_exptl_crystal_colour            golden
_exptl_crystal_density_meas      1.620
_exptl_crystal_density_method    '\f and \w scans'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29227
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         29.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11863
_reflns_number_gt                7148
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)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         11863
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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
Se01 Se -0.09374(4) 0.79855(4) 0.53758(3) 0.03005(13) Uani 1 1 d . . . . .
Se02 Se 0.06848(4) 0.71268(4) 0.53668(3) 0.03077(13) Uani 1 1 d . . . . .
Se03 Se 0.21604(5) 0.93229(5) -0.03804(3) 0.03376(14) Uani 1 1 d . . . . .
Se04 Se 0.30162(5) 1.09052(4) -0.03443(3) 0.03380(14) Uani 1 1 d . . . . .
O005 O 0.3286(3) 0.6432(3) 0.5840(3) 0.0343(8) Uani 1 1 d . . . . .
H005 H 0.298045 0.646275 0.547509 0.052 Uiso 1 1 calc R U . . .
O006 O 0.3546(3) 1.3940(3) -0.0693(3) 0.0415(9) Uani 1 1 d . . . . .
H006 H 0.352824 1.326578 -0.037614 0.062 Uiso 1 1 calc R U . . .
O007 O 0.2061(3) 0.7010(3) -0.1080(3) 0.0437(10) Uani 1 1 d . . . . .
H007 H 0.175092 0.715694 -0.061024 0.066 Uiso 1 1 calc R U . . .
N008 N 0.2396(3) 0.5652(3) 0.4928(3) 0.0274(9) Uani 1 1 d . . . . .
O009 O -0.3961(3) 0.8061(3) 0.6049(3) 0.0456(10) Uani 1 1 d . . . . .
H009 H -0.333424 0.835749 0.560311 0.068 Uiso 1 1 calc R U . . .
N00A N 0.0343(4) 0.7518(3) 0.0126(3) 0.0282(9) Uani 1 1 d . . . . .
N00B N 0.4326(4) 1.2169(3) 0.0208(3) 0.0293(9) Uani 1 1 d . . . . .
N00C N -0.2263(3) 0.9741(3) 0.4804(3) 0.0264(8) Uani 1 1 d . . . . .
C00D C -0.0296(4) 0.9391(4) 0.4261(3) 0.0272(10) Uani 1 1 d . . . . .
C00E C -0.4184(4) 1.0047(4) 0.5633(3) 0.0260(10) Uani 1 1 d . . . . .
C00F C 0.0687(4) 0.8921(4) 0.0685(3) 0.0299(11) Uani 1 1 d . . . . .
C00G C -0.0081(4) 0.8016(4) 0.0802(3) 0.0266(10) Uani 1 1 d . . . . .
C00H C 0.3496(4) 1.0226(4) 0.0690(3) 0.0303(11) Uani 1 1 d . . . . .
C00I C -0.2992(4) 1.0441(4) 0.4956(3) 0.0260(10) Uani 1 1 d . . . . .
H00I H -0.274066 1.122401 0.461676 0.031 Uiso 1 1 calc R U . . .
C00J C 0.0061(4) 0.6407(4) -0.0687(3) 0.0251(10) Uani 1 1 d . . . . .
C00K C 0.0842(5) 0.9668(4) 0.3631(3) 0.0319(11) Uani 1 1 d . . . . .
H00K H 0.137027 0.917574 0.373456 0.038 Uiso 1 1 calc R U . . .
C00L C -0.0384(4) 0.6948(4) -0.0016(3) 0.0277(10) Uani 1 1 d . . . . .
H00L H -0.118127 0.688791 0.030840 0.033 Uiso 1 1 calc R U . . .
C00M C -0.1115(4) 1.0115(4) 0.4129(3) 0.0270(10) Uani 1 1 d . . . . .
C00N C -0.4915(5) 1.0857(4) 0.5766(3) 0.0322(11) Uani 1 1 d . . . . .
H00N H -0.463424 1.163179 0.540373 0.039 Uiso 1 1 calc R U . . .
C00O C 0.3515(4) 0.4586(4) 0.5746(3) 0.0264(10) Uani 1 1 d . . . . .
C00P C 0.2859(4) 0.4737(4) 0.5171(3) 0.0276(10) Uani 1 1 d . . . . .
H00P H 0.276655 0.416108 0.496976 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.4131(4) 1.1009(4) 0.0821(3) 0.0286(10) Uani 1 1 d . . . . .
C00R C 0.5443(4) 1.4047(4) -0.0653(3) 0.0284(11) Uani 1 1 d . . . . .
C00S C -0.4620(5) 0.8884(4) 0.6169(3) 0.0330(11) Uani 1 1 d . . . . .
C00T C 0.0944(4) 0.6515(4) 0.4413(3) 0.0275(10) Uani 1 1 d . . . . .
C00U C 0.1800(4) 0.5814(4) 0.4326(3) 0.0280(10) Uani 1 1 d . . . . .
C00V C 0.5252(4) 1.2844(4) -0.0042(4) 0.0314(11) Uani 1 1 d . . . . .
H00V H 0.581983 1.255547 0.017342 0.038 Uiso 1 1 calc R U . . .
C00W C -0.6053(5) 1.0520(5) 0.6430(4) 0.0359(12) Uani 1 1 d . . . . .
H00W H -0.653546 1.106405 0.651270 0.043 Uiso 1 1 calc R U . . .
C00X C 0.6485(5) 1.4741(5) -0.0923(4) 0.0360(12) Uani 1 1 d . . . . .
H00X H 0.703915 1.442461 -0.070027 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.0373(5) 0.9457(4) 0.1324(3) 0.0324(11) Uani 1 1 d . . . . .
H00Y H 0.086879 1.007149 0.123518 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.4468(5) 1.0624(5) 0.1574(4) 0.0366(12) Uani 1 1 d . . . . .
H00Z H 0.489066 1.113388 0.167064 0.044 Uiso 1 1 calc R U . . .
C010 C 0.3212(5) 0.9092(5) 0.1291(4) 0.0374(12) Uani 1 1 d . . . . .
H010 H 0.279476 0.857709 0.119545 0.045 Uiso 1 1 calc R U . . .
C011 C 0.3702(4) 0.5422(4) 0.6073(3) 0.0304(11) Uani 1 1 d . . . . .
C012 C 0.1244(4) 0.6467(4) -0.1205(3) 0.0300(11) Uani 1 1 d . . . . .
C013 C -0.0735(5) 1.1149(4) 0.3318(3) 0.0314(11) Uani 1 1 d . . . . .
H013 H -0.125390 1.165308 0.321340 0.038 Uiso 1 1 calc R U . . .
C014 C 0.6705(5) 1.5876(5) -0.1510(4) 0.0382(13) Uani 1 1 d . . . . .
H014 H 0.741714 1.631615 -0.171094 0.046 Uiso 1 1 calc R U . . .
C015 C -0.0379(5) 0.5297(5) -0.1477(4) 0.0351(12) Uani 1 1 d . . . . .
H015 H -0.091727 0.489321 -0.156326 0.042 Uiso 1 1 calc R U . . .
C016 C -0.0755(4) 0.5786(4) -0.0818(3) 0.0304(11) Uani 1 1 d . . . . .
H016 H -0.154597 0.570747 -0.046007 0.037 Uiso 1 1 calc R U . . .
C017 C -0.6465(5) 0.9360(5) 0.6971(4) 0.0344(11) Uani 1 1 d . . . . .
H017 H -0.722342 0.912761 0.742532 0.041 Uiso 1 1 calc R U . . .
C018 C 0.4011(5) 0.3591(5) 0.5969(4) 0.0358(12) Uani 1 1 d . . . . .
H018 H 0.393656 0.305470 0.572442 0.043 Uiso 1 1 calc R U . . .
C019 C 0.0795(5) 0.5406(5) -0.2008(4) 0.0351(12) Uani 1 1 d . . . . .
H019 H 0.104283 0.509353 -0.246258 0.042 Uiso 1 1 calc R U . . .
C01A C 0.0363(5) 0.6761(4) 0.3820(3) 0.0334(11) Uani 1 1 d . . . . .
H01A H -0.021072 0.722657 0.387762 0.040 Uiso 1 1 calc R U . . .
C01B C -0.1140(5) 0.7641(5) 0.1575(4) 0.0347(11) Uani 1 1 d . . . . .
H01B H -0.165085 0.703999 0.166146 0.042 Uiso 1 1 calc R U . . .
C01C C 0.1603(5) 0.5974(5) -0.1868(4) 0.0369(12) Uani 1 1 d . . . . .
H01C H 0.239259 0.602867 -0.221905 0.044 Uiso 1 1 calc R U . . .
C01D C -0.5757(5) 0.8550(5) 0.6838(4) 0.0385(12) Uani 1 1 d . . . . .
H01D H -0.604457 0.777619 0.720003 0.046 Uiso 1 1 calc R U . . .
C01E C 0.4587(5) 1.4546(4) -0.0945(3) 0.0329(11) Uani 1 1 d . . . . .
C01F C 0.0412(5) 1.1405(5) 0.2684(3) 0.0344(12) Uani 1 1 d . . . . .
H01F H 0.065247 1.207641 0.214412 0.041 Uiso 1 1 calc R U . . .
C01G C 0.4762(5) 0.4215(5) 0.6872(4) 0.0412(13) Uani 1 1 d . . . . .
H01G H 0.515935 0.407898 0.726486 0.049 Uiso 1 1 calc R U . . .
C01H C 0.4605(5) 0.3385(5) 0.6542(4) 0.0389(12) Uani 1 1 d . . . . .
H01H H 0.489987 0.270115 0.670787 0.047 Uiso 1 1 calc R U . . .
C01I C 0.4339(5) 0.5230(5) 0.6626(3) 0.0370(12) Uani 1 1 d . . . . .
H01I H 0.447848 0.578922 0.682835 0.044 Uiso 1 1 calc R U . . .
C01J C 0.1207(5) 1.0691(5) 0.2830(3) 0.0368(12) Uani 1 1 d . . . . .
H01J H 0.198012 1.088726 0.240174 0.044 Uiso 1 1 calc R U . . .
C01K C 0.5851(5) 1.6360(5) -0.1801(4) 0.0395(13) Uani 1 1 d . . . . .
H01K H 0.599022 1.713270 -0.219223 0.047 Uiso 1 1 calc R U . . .
C01L C -0.0682(5) 0.9062(5) 0.2086(4) 0.0373(12) Uani 1 1 d . . . . .
H01L H -0.089290 0.940784 0.251849 0.045 Uiso 1 1 calc R U . . .
C01M C 0.3548(5) 0.8714(5) 0.2046(4) 0.0397(13) Uani 1 1 d . . . . .
H01M H 0.335190 0.794786 0.245810 0.048 Uiso 1 1 calc R U . . .
C01N C 0.2074(5) 0.5364(5) 0.3641(4) 0.0386(12) Uani 1 1 d . . . . .
H01N H 0.264581 0.489561 0.358009 0.046 Uiso 1 1 calc R U . . .
C01O C 0.0651(5) 0.6301(5) 0.3137(4) 0.0422(14) Uani 1 1 d . . . . .
H01O H 0.026272 0.646344 0.273660 0.051 Uiso 1 1 calc R U . . .
C01P C 0.4805(6) 1.5714(5) -0.1518(4) 0.0413(14) Uani 1 1 d . . . . .
H01P H 0.423638 1.605375 -0.170832 0.050 Uiso 1 1 calc R U . . .
C01Q C -0.1440(5) 0.8154(5) 0.2218(4) 0.0417(13) Uani 1 1 d . . . . .
H01Q H -0.214667 0.789345 0.273957 0.050 Uiso 1 1 calc R U . . .
C01R C 0.4172(5) 0.9483(5) 0.2176(4) 0.0438(14) Uani 1 1 d . . . . .
H01R H 0.439928 0.922910 0.267811 0.053 Uiso 1 1 calc R U . . .
C01S C 0.1489(5) 0.5618(5) 0.3042(4) 0.0442(14) Uani 1 1 d . . . . .
H01S H 0.167181 0.532057 0.257882 0.053 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
Se01 C00D 1.936(5) . ?
Se01 Se02 2.3045(7) . ?
Se02 C00T 1.931(5) . ?
Se03 C00F 1.926(5) . ?
Se03 Se04 2.3065(7) . ?
Se04 C00H 1.938(5) . ?
O005 C011 1.361(6) . ?
O005 H005 0.8200 . ?
O006 C01E 1.354(6) . ?
O006 H006 0.8200 . ?
O007 C012 1.354(5) . ?
O007 H007 0.8200 . ?
N008 C00P 1.296(6) . ?
N008 C00U 1.420(6) . ?
O009 C00S 1.355(6) . ?
O009 H009 0.8200 . ?
N00A C00L 1.304(6) . ?
N00A C00G 1.417(6) . ?
N00B C00V 1.281(6) . ?
N00B C00Q 1.410(6) . ?
N00C C00I 1.293(6) . ?
N00C C00M 1.402(6) . ?
C00D C00K 1.369(7) . ?
C00D C00M 1.403(7) . ?
C00E C00S 1.397(7) . ?
C00E C00N 1.398(7) . ?
C00E C00I 1.445(7) . ?
C00F C00Y 1.397(7) . ?
C00F C00G 1.409(6) . ?
C00G C01B 1.387(7) . ?
C00H C010 1.372(7) . ?
C00H C00Q 1.399(6) . ?
C00I H00I 0.9300 . ?
C00J C012 1.395(7) . ?
C00J C016 1.419(6) . ?
C00J C00L 1.452(6) . ?
C00K C01J 1.398(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C013 1.414(7) . ?
C00N C00W 1.386(7) . ?
C00N H00N 0.9300 . ?
C00O C018 1.396(7) . ?
C00O C011 1.409(6) . ?
C00O C00P 1.444(7) . ?
C00P H00P 0.9300 . ?
C00Q C00Z 1.391(7) . ?
C00R C01E 1.399(7) . ?
C00R C00X 1.401(7) . ?
C00R C00V 1.452(7) . ?
C00S C01D 1.388(7) . ?
C00T C01A 1.383(7) . ?
C00T C00U 1.392(7) . ?
C00U C01N 1.384(7) . ?
C00V H00V 0.9300 . ?
C00W C017 1.390(7) . ?
C00W H00W 0.9300 . ?
C00X C014 1.370(8) . ?
C00X H00X 0.9300 . ?
C00Y C01L 1.377(7) . ?
C00Y H00Y 0.9300 . ?
C00Z C01R 1.380(8) . ?
C00Z H00Z 0.9300 . ?
C010 C01M 1.393(8) . ?
C010 H010 0.9300 . ?
C011 C01I 1.388(7) . ?
C012 C01C 1.390(7) . ?
C013 C01F 1.380(7) . ?
C013 H013 0.9300 . ?
C014 C01K 1.390(8) . ?
C014 H014 0.9300 . ?
C015 C019 1.381(8) . ?
C015 C016 1.382(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 C01D 1.380(8) . ?
C017 H017 0.9300 . ?
C018 C01H 1.372(7) . ?
C018 H018 0.9300 . ?
C019 C01C 1.379(7) . ?
C019 H019 0.9300 . ?
C01A C01O 1.389(7) . ?
C01A H01A 0.9300 . ?
C01B C01Q 1.382(7) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E C01P 1.398(8) . ?
C01F C01J 1.376(8) . ?
C01F H01F 0.9300 . ?
C01G C01I 1.372(8) . ?
C01G C01H 1.396(8) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K C01P 1.370(8) . ?
C01K H01K 0.9300 . ?
C01L C01Q 1.392(8) . ?
C01L H01L 0.9300 . ?
C01M C01R 1.375(8) . ?
C01M H01M 0.9300 . ?
C01N C01S 1.396(8) . ?
C01N H01N 0.9300 . ?
C01O C01S 1.361(8) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D Se01 Se02 102.44(15) . . ?
C00T Se02 Se01 102.27(15) . . ?
C00F Se03 Se04 102.48(14) . . ?
C00H Se04 Se03 102.39(15) . . ?
C011 O005 H005 109.5 . . ?
C01E O006 H006 109.5 . . ?
C012 O007 H007 109.5 . . ?
C00P N008 C00U 121.3(4) . . ?
C00S O009 H009 109.5 . . ?
C00L N00A C00G 119.9(4) . . ?
C00V N00B C00Q 121.7(4) . . ?
C00I N00C C00M 122.6(4) . . ?
C00K C00D C00M 121.6(4) . . ?
C00K C00D Se01 124.5(4) . . ?
C00M C00D Se01 113.9(4) . . ?
C00S C00E C00N 119.1(5) . . ?
C00S C00E C00I 122.0(4) . . ?
C00N C00E C00I 118.9(4) . . ?
C00Y C00F C00G 120.4(5) . . ?
C00Y C00F Se03 124.0(4) . . ?
C00G C00F Se03 115.5(3) . . ?
C01B C00G C00F 119.2(4) . . ?
C01B C00G N00A 125.3(4) . . ?
C00F C00G N00A 115.5(4) . . ?
C010 C00H C00Q 120.6(5) . . ?
C010 C00H Se04 125.1(4) . . ?
C00Q C00H Se04 114.2(4) . . ?
N00C C00I C00E 122.3(4) . . ?
N00C C00I H00I 118.9 . . ?
C00E C00I H00I 118.9 . . ?
C012 C00J C016 118.5(4) . . ?
C012 C00J C00L 123.6(4) . . ?
C016 C00J C00L 117.9(4) . . ?
C00D C00K C01J 119.9(5) . . ?
C00D C00K H00K 120.0 . . ?
C01J C00K H00K 120.0 . . ?
N00A C00L C00J 119.5(4) . . ?
N00A C00L H00L 120.3 . . ?
C00J C00L H00L 120.3 . . ?
N00C C00M C00D 117.1(4) . . ?
N00C C00M C013 124.8(4) . . ?
C00D C00M C013 118.0(5) . . ?
C00W C00N C00E 120.9(5) . . ?
C00W C00N H00N 119.5 . . ?
C00E C00N H00N 119.5 . . ?
C018 C00O C011 118.4(4) . . ?
C018 C00O C00P 119.1(4) . . ?
C011 C00O C00P 122.5(4) . . ?
N008 C00P C00O 121.8(4) . . ?
N008 C00P H00P 119.1 . . ?
C00O C00P H00P 119.1 . . ?
C00Z C00Q C00H 119.1(5) . . ?
C00Z C00Q N00B 123.6(4) . . ?
C00H C00Q N00B 117.1(4) . . ?
C01E C00R C00X 118.9(5) . . ?
C01E C00R C00V 121.5(4) . . ?
C00X C00R C00V 119.6(5) . . ?
O009 C00S C01D 118.6(5) . . ?
O009 C00S C00E 121.6(5) . . ?
C01D C00S C00E 119.8(5) . . ?
C01A C00T C00U 120.3(4) . . ?
C01A C00T Se02 124.1(4) . . ?
C00U C00T Se02 115.6(3) . . ?
C01N C00U C00T 119.8(4) . . ?
C01N C00U N008 123.3(5) . . ?
C00T C00U N008 116.8(4) . . ?
N00B C00V C00R 121.9(5) . . ?
N00B C00V H00V 119.0 . . ?
C00R C00V H00V 119.0 . . ?
C00N C00W C017 119.2(5) . . ?
C00N C00W H00W 120.4 . . ?
C017 C00W H00W 120.4 . . ?
C014 C00X C00R 121.3(5) . . ?
C014 C00X H00X 119.4 . . ?
C00R C00X H00X 119.4 . . ?
C01L C00Y C00F 119.0(5) . . ?
C01L C00Y H00Y 120.5 . . ?
C00F C00Y H00Y 120.5 . . ?
C01R C00Z C00Q 119.7(5) . . ?
C01R C00Z H00Z 120.2 . . ?
C00Q C00Z H00Z 120.2 . . ?
C00H C010 C01M 120.0(5) . . ?
C00H C010 H010 120.0 . . ?
C01M C010 H010 120.0 . . ?
O005 C011 C01I 119.1(4) . . ?
O005 C011 C00O 120.9(4) . . ?
C01I C011 C00O 120.0(5) . . ?
O007 C012 C01C 118.8(5) . . ?
O007 C012 C00J 120.9(4) . . ?
C01C C012 C00J 120.2(4) . . ?
C01F C013 C00M 119.5(5) . . ?
C01F C013 H013 120.2 . . ?
C00M C013 H013 120.2 . . ?
C00X C014 C01K 119.2(5) . . ?
C00X C014 H014 120.4 . . ?
C01K C014 H014 120.4 . . ?
C019 C015 C016 120.1(5) . . ?
C019 C015 H015 119.9 . . ?
C016 C015 H015 119.9 . . ?
C015 C016 C00J 120.3(5) . . ?
C015 C016 H016 119.9 . . ?
C00J C016 H016 119.9 . . ?
C01D C017 C00W 120.5(5) . . ?
C01D C017 H017 119.7 . . ?
C00W C017 H017 119.7 . . ?
C01H C018 C00O 121.4(5) . . ?
C01H C018 H018 119.3 . . ?
C00O C018 H018 119.3 . . ?
C01C C019 C015 120.4(5) . . ?
C01C C019 H019 119.8 . . ?
C015 C019 H019 119.8 . . ?
C00T C01A C01O 119.0(5) . . ?
C00T C01A H01A 120.5 . . ?
C01O C01A H01A 120.5 . . ?
C01Q C01B C00G 120.4(5) . . ?
C01Q C01B H01B 119.8 . . ?
C00G C01B H01B 119.8 . . ?
C019 C01C C012 120.4(5) . . ?
C019 C01C H01C 119.8 . . ?
C012 C01C H01C 119.8 . . ?
C017 C01D C00S 120.4(5) . . ?
C017 C01D H01D 119.8 . . ?
C00S C01D H01D 119.8 . . ?
O006 C01E C01P 118.3(5) . . ?
O006 C01E C00R 122.4(5) . . ?
C01P C01E C00R 119.2(5) . . ?
C01J C01F C013 121.7(5) . . ?
C01J C01F H01F 119.2 . . ?
C013 C01F H01F 119.2 . . ?
C01I C01G C01H 120.9(5) . . ?
C01I C01G H01G 119.6 . . ?
C01H C01G H01G 119.6 . . ?
C018 C01H C01G 119.1(5) . . ?
C018 C01H H01H 120.4 . . ?
C01G C01H H01H 120.4 . . ?
C01G C01I C011 120.1(5) . . ?
C01G C01I H01I 120.0 . . ?
C011 C01I H01I 120.0 . . ?
C01F C01J C00K 119.3(5) . . ?
C01F C01J H01J 120.4 . . ?
C00K C01J H01J 120.4 . . ?
C01P C01K C014 120.7(5) . . ?
C01P C01K H01K 119.6 . . ?
C014 C01K H01K 119.6 . . ?
C00Y C01L C01Q 121.1(5) . . ?
C00Y C01L H01L 119.5 . . ?
C01Q C01L H01L 119.5 . . ?
C01R C01M C010 119.5(5) . . ?
C01R C01M H01M 120.3 . . ?
C010 C01M H01M 120.3 . . ?
C00U C01N C01S 119.7(5) . . ?
C00U C01N H01N 120.2 . . ?
C01S C01N H01N 120.2 . . ?
C01S C01O C01A 121.3(5) . . ?
C01S C01O H01O 119.4 . . ?
C01A C01O H01O 119.4 . . ?
C01K C01P C01E 120.5(5) . . ?
C01K C01P H01P 119.7 . . ?
C01E C01P H01P 119.7 . . ?
C01B C01Q C01L 120.0(5) . . ?
C01B C01Q H01Q 120.0 . . ?
C01L C01Q H01Q 120.0 . . ?
C01M C01R C00Z 121.2(5) . . ?
C01M C01R H01R 119.4 . . ?
C00Z C01R H01R 119.4 . . ?
C01O C01S C01N 119.9(5) . . ?
C01O C01S H01S 120.1 . . ?
C01N C01S H01S 120.1 . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1949557'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay and Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H14 N O2 Se'
_chemical_formula_weight         319.23

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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   13.0710(4)
_cell_length_b                   52.6293(18)
_cell_length_c                   7.5310(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5180.7(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3785
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.61

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13979
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             3823
_reflns_number_gt                3160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.907

_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)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_abs_structure_details 
;
 Flack x determined using 1130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3823
_refine_ls_number_parameters     174
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.33657(2) 0.25565(2) 1.12929(8) 0.02479(10) Uani 1 1 d . . . . .
O1 O 0.3437(2) 0.31725(6) 0.9265(3) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.354217 0.301975 0.915166 0.048 Uiso 1 1 calc R U . . .
O2 O 0.2994(2) 0.36252(6) 0.2683(4) 0.0355(7) Uani 1 1 d . . . . .
N1 N 0.3697(2) 0.27452(6) 0.7553(4) 0.0219(6) Uani 1 1 d . . . . .
C01 C 0.3516(2) 0.28640(7) 0.6099(6) 0.0239(8) Uani 1 1 d . . . . .
H01 H 0.348127 0.277290 0.504281 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3778(3) 0.23573(7) 0.9269(4) 0.0204(7) Uani 1 1 d . . . . .
C2 C 0.3963(3) 0.20968(8) 0.9443(5) 0.0238(8) Uani 1 1 d . . . . .
C3 C 0.4252(3) 0.19643(8) 0.7932(5) 0.0286(8) Uani 1 1 d . . . . .
H9 H 0.439971 0.179191 0.802579 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4327(3) 0.20801(7) 0.6301(6) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.450509 0.198464 0.530812 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4141(2) 0.23368(7) 0.6126(5) 0.0226(7) Uani 1 1 d . . . . .
H7 H 0.420115 0.241441 0.502184 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3863(2) 0.24801(7) 0.7611(5) 0.0195(7) Uani 1 1 d . . . . .
C7 C 0.3362(2) 0.31376(7) 0.6062(6) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.3316(3) 0.32795(8) 0.7643(5) 0.0253(9) Uani 1 1 d . . . . .
C9 C 0.3130(3) 0.35392(8) 0.7551(6) 0.0321(9) Uani 1 1 d . . . . .
H6 H 0.307391 0.363331 0.859195 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3026(3) 0.36590(8) 0.5927(5) 0.0310(9) Uani 1 1 d . . . . .
H5 H 0.291083 0.383325 0.588285 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3093(3) 0.35205(8) 0.4358(5) 0.0271(9) Uani 1 1 d . . . . .
C12 C 0.2848(4) 0.38938(8) 0.2581(6) 0.0362(10) Uani 1 1 d . . . . .
H1 H 0.223566 0.393951 0.320971 0.054 Uiso 1 1 calc R U . . .
H3 H 0.278541 0.394365 0.135987 0.054 Uiso 1 1 calc R U . . .
H2 H 0.342310 0.397866 0.310582 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3253(3) 0.32611(8) 0.4431(5) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.328871 0.316785 0.338428 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3868(3) 0.19574(8) 1.1179(6) 0.0333(9) Uani 1 1 d . . . . .
H10 H 0.315919 0.194358 1.149741 0.050 Uiso 1 1 calc R U . . .
H11 H 0.422813 0.204910 1.208678 0.050 Uiso 1 1 calc R U . . .
H12 H 0.415687 0.179053 1.106079 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.927(3) . ?
Se1 Se1 2.3399(7) 14 ?
O1 C8 1.354(4) . ?
O1 H21 0.8200 . ?
O2 C11 1.383(5) . ?
O2 C12 1.429(5) . ?
N1 C01 1.283(5) . ?
N1 C6 1.413(5) . ?
C01 C7 1.454(5) . ?
C01 H01 0.9300 . ?
C1 C2 1.398(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.387(5) . ?
C2 C14 1.504(5) . ?
C3 C4 1.375(6) . ?
C3 H9 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H8 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H7 0.9300 . ?
C7 C13 1.397(6) . ?
C7 C8 1.407(5) . ?
C8 C9 1.390(6) . ?
C9 C10 1.383(6) . ?
C9 H6 0.9300 . ?
C10 C11 1.391(5) . ?
C10 H5 0.9300 . ?
C11 C13 1.382(6) . ?
C12 H1 0.9600 . ?
C12 H3 0.9600 . ?
C12 H2 0.9600 . ?
C13 H4 0.9300 . ?
C14 H10 0.9600 . ?
C14 H11 0.9600 . ?
C14 H12 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
C1 Se1 Se1 97.61(10) . 14 ?
C8 O1 H21 109.5 . . ?
C11 O2 C12 117.1(3) . . ?
C01 N1 C6 122.4(3) . . ?
N1 C01 C7 121.6(4) . . ?
N1 C01 H01 119.2 . . ?
C7 C01 H01 119.2 . . ?
C2 C1 C6 121.2(3) . . ?
C2 C1 Se1 120.5(3) . . ?
C6 C1 Se1 118.2(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C14 119.3(3) . . ?
C1 C2 C14 123.1(3) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H9 119.0 . . ?
C2 C3 H9 119.0 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H8 119.8 . . ?
C5 C4 H8 119.8 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H7 120.0 . . ?
C6 C5 H7 120.0 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 N1 123.3(3) . . ?
C1 C6 N1 117.9(3) . . ?
C13 C7 C8 119.5(3) . . ?
C13 C7 C01 119.5(4) . . ?
C8 C7 C01 121.0(4) . . ?
O1 C8 C9 118.3(4) . . ?
O1 C8 C7 122.5(4) . . ?
C9 C8 C7 119.2(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H6 119.7 . . ?
C8 C9 H6 119.7 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H5 119.8 . . ?
C11 C10 H5 119.8 . . ?
C13 C11 O2 116.4(3) . . ?
C13 C11 C10 119.6(4) . . ?
O2 C11 C10 124.1(4) . . ?
O2 C12 H1 109.5 . . ?
O2 C12 H3 109.5 . . ?
H1 C12 H3 109.5 . . ?
O2 C12 H2 109.5 . . ?
H1 C12 H2 109.5 . . ?
H3 C12 H2 109.5 . . ?
C11 C13 C7 120.7(4) . . ?
C11 C13 H4 119.7 . . ?
C7 C13 H4 119.7 . . ?
C2 C14 H10 109.5 . . ?
C2 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C2 C14 H12 109.5 . . ?
H10 C14 H12 109.5 . . ?
H11 C14 H12 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 N1 C01 C7 -179.0(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
Se1 C1 C2 C3 179.7(3) . . . . ?
C6 C1 C2 C14 -179.2(3) . . . . ?
Se1 C1 C2 C14 -0.8(5) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C14 C2 C3 C4 178.4(3) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 N1 177.6(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
Se1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 N1 -178.0(3) . . . . ?
Se1 C1 C6 N1 3.6(4) . . . . ?
C01 N1 C6 C5 19.4(5) . . . . ?
C01 N1 C6 C1 -163.0(3) . . . . ?
N1 C01 C7 C13 174.6(3) . . . . ?
N1 C01 C7 C8 -5.7(5) . . . . ?
C13 C7 C8 O1 -178.6(3) . . . . ?
C01 C7 C8 O1 1.7(5) . . . . ?
C13 C7 C8 C9 2.1(5) . . . . ?
C01 C7 C8 C9 -177.6(3) . . . . ?
O1 C8 C9 C10 178.4(3) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C12 O2 C11 C13 -178.8(4) . . . . ?
C12 O2 C11 C10 2.1(6) . . . . ?
C9 C10 C11 C13 0.7(6) . . . . ?
C9 C10 C11 O2 179.7(4) . . . . ?
O2 C11 C13 C7 -180.0(3) . . . . ?
C10 C11 C13 C7 -0.9(6) . . . . ?
C8 C7 C13 C11 -0.5(5) . . . . ?
C01 C7 C13 C11 179.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H7 Se1 0.93 3.10 3.952(4) 152.3 1_554 yes
C5 H7 Se1 0.93 3.10 3.952(4) 152.3 1_554 yes
C5 H7 Se1 0.93 3.10 3.952(4) 152.3 1_554 yes

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1949555'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay Sangit kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 N2 O2 Se2'
_chemical_formula_weight         606.46

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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   12.7891(7)
_cell_length_b                   97.971(7)
_cell_length_c                   8.3096(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10411.6(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8589
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.70

_exptl_crystal_description       yellow
_exptl_crystal_colour            rectangle
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             4896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26090
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -134
_diffrn_reflns_limit_k_max       138
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         30.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             6937
_reflns_number_gt                4808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     0.806
_reflns_Friedel_fraction_full    0.865

_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+3.2372P] 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_abs_structure_details 
;
 Flack x determined using 1524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6937
_refine_ls_number_parameters     331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Se01 Se 0.44577(4) 0.44086(2) 0.84937(7) 0.03710(16) Uani 1 1 d . . . . .
Se02 Se 0.53582(4) 0.43422(2) 0.61624(8) 0.03805(16) Uani 1 1 d . . . . .
O003 O 0.3893(3) 0.40128(4) 0.5348(5) 0.0415(10) Uani 1 1 d . . . . .
H003 H 0.401964 0.409246 0.511517 0.062 Uiso 1 1 calc R U . . .
N004 N 0.2382(3) 0.44984(4) 0.6937(5) 0.0248(9) Uani 1 1 d . . . . .
N005 N 0.3559(3) 0.42525(4) 0.3946(5) 0.0265(10) Uani 1 1 d . . . . .
O006 O 0.3183(3) 0.47481(4) 0.6982(5) 0.0426(10) Uani 1 1 d . . . . .
H006 H 0.313917 0.466674 0.720331 0.064 Uiso 1 1 calc R U . . .
C007 C 0.2335(4) 0.43612(4) 0.7452(6) 0.0234(11) Uani 1 1 d . . . . .
C02 C 0.1472(4) 0.42759(5) 0.7226(6) 0.0240(11) Uani 1 1 d . . . . .
H02 H 0.087791 0.431181 0.673875 0.029 Uiso 1 1 calc R U . . .
C01 C 0.3402(4) 0.44710(5) 0.2444(6) 0.0271(11) Uani 1 1 d . . . . .
H01 H 0.288768 0.443348 0.178710 0.033 Uiso 1 1 calc R U . . .
C00A C 0.3687(4) 0.46059(5) 0.2195(6) 0.0286(12) Uani 1 1 d . . . . .
C00B C 0.3850(3) 0.43882(4) 0.3637(7) 0.0257(11) Uani 1 1 d . . . . .
C00C C 0.2334(4) 0.40867(5) 0.8494(7) 0.0330(12) Uani 1 1 d . . . . .
C00D C 0.3206(4) 0.43043(5) 0.8235(6) 0.0279(12) Uani 1 1 d . . . . .
C00E C 0.2694(4) 0.42036(5) 0.3448(7) 0.0317(12) Uani 1 1 d . . . . .
H00E H 0.224079 0.426062 0.288735 0.038 Uiso 1 1 calc R U . . .
C00F C 0.2384(4) 0.40635(4) 0.3715(7) 0.0284(12) Uani 1 1 d . . . . .
C00G C 0.1460(4) 0.41401(5) 0.7693(6) 0.0294(12) Uani 1 1 d . . . . .
C00H C 0.3179(4) 0.41702(5) 0.8771(7) 0.0335(13) Uani 1 1 d . . . . .
H00H H 0.374963 0.413580 0.933354 0.040 Uiso 1 1 calc R U . . .
C00I C 0.2456(4) 0.47802(5) 0.5868(7) 0.0281(11) Uani 1 1 d . . . . .
C00J C 0.1819(4) 0.45381(5) 0.5761(7) 0.0298(13) Uani 1 1 d . . . . .
H00J H 0.141404 0.447403 0.522034 0.036 Uiso 1 1 calc R U . . .
C00K C 0.1072(4) 0.47211(5) 0.4040(7) 0.0323(13) Uani 1 1 d . . . . .
H00K H 0.063586 0.465614 0.357575 0.039 Uiso 1 1 calc R U . . .
C00L C 0.1784(4) 0.46799(5) 0.5226(6) 0.0262(11) Uani 1 1 d . . . . .
C00M C 0.4471(4) 0.46640(5) 0.3158(7) 0.0331(14) Uani 1 1 d . . . . .
C00N C 0.2991(4) 0.39738(5) 0.4632(7) 0.0312(12) Uani 1 1 d . . . . .
C00O C 0.0998(4) 0.48543(4) 0.3544(8) 0.0347(12) Uani 1 1 d . . . . .
H00O H 0.050702 0.487944 0.277362 0.042 Uiso 1 1 calc R U . . .
C00P C 0.2666(4) 0.38395(5) 0.4831(8) 0.0396(14) Uani 1 1 d . . . . .
H00P H 0.306928 0.377956 0.543816 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.1449(5) 0.40144(5) 0.3056(7) 0.0410(15) Uani 1 1 d . . . . .
H00Q H 0.102966 0.407358 0.246505 0.049 Uiso 1 1 calc R U . . .
C00R C 0.3147(4) 0.46895(5) 0.0926(8) 0.0429(14) Uani 1 1 d . . . . .
H00A H 0.279578 0.476513 0.142313 0.064 Uiso 1 1 calc R U . . .
H00B H 0.264628 0.463377 0.037058 0.064 Uiso 1 1 calc R U . . .
H00C H 0.365512 0.472310 0.017237 0.064 Uiso 1 1 calc R U . . .
C00S C 0.2385(5) 0.49132(5) 0.5334(7) 0.0355(13) Uani 1 1 d . . . . .
H00S H 0.283631 0.497878 0.574811 0.043 Uiso 1 1 calc R U . . .
C00T C 0.4942(4) 0.45820(5) 0.4311(7) 0.0320(13) Uani 1 1 d . . . . .
H00T H 0.547619 0.461848 0.493620 0.038 Uiso 1 1 calc R U . . .
C00U C 0.1656(4) 0.49501(5) 0.4197(7) 0.0356(13) Uani 1 1 d . . . . .
H00U H 0.160960 0.504059 0.386794 0.043 Uiso 1 1 calc R U . . .
C00V C 0.1754(5) 0.37947(5) 0.4135(7) 0.0423(15) Uani 1 1 d . . . . .
H00V H 0.155494 0.370404 0.426318 0.051 Uiso 1 1 calc R U . . .
C00W C 0.4648(4) 0.44488(5) 0.4563(7) 0.0289(12) Uani 1 1 d . . . . .
C00X C 0.1131(4) 0.38809(5) 0.3255(7) 0.0439(15) Uani 1 1 d . . . . .
H00X H 0.050915 0.385010 0.280368 0.053 Uiso 1 1 calc R U . . .
C00Y C 0.4785(5) 0.48129(5) 0.2982(8) 0.0438(16) Uani 1 1 d . . . . .
H00D H 0.496993 0.483091 0.188242 0.066 Uiso 1 1 calc R U . . .
H00F H 0.537384 0.483158 0.366362 0.066 Uiso 1 1 calc R U . . .
H00G H 0.420970 0.487024 0.328784 0.066 Uiso 1 1 calc R U . . .
C00Z C 0.2365(5) 0.39390(5) 0.9033(8) 0.0516(17) Uani 1 1 d . . . . .
H00I H 0.299974 0.392247 0.961839 0.077 Uiso 1 1 calc R U . . .
H00L H 0.233992 0.388045 0.810757 0.077 Uiso 1 1 calc R U . . .
H00M H 0.177561 0.392060 0.971405 0.077 Uiso 1 1 calc R U . . .
C010 C 0.0547(4) 0.40508(5) 0.7302(8) 0.0385(14) Uani 1 1 d . . . . .
H01A H -0.000698 0.410539 0.686153 0.058 Uiso 1 1 calc R U . . .
H01B H 0.030665 0.400647 0.826362 0.058 Uiso 1 1 calc R U . . .
H01C H 0.075417 0.398318 0.652886 0.058 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
Se01 C00D 1.911(5) . ?
Se01 Se02 2.3456(9) . ?
Se02 C00W 1.919(5) . ?
O003 C00N 1.353(6) . ?
O003 H003 0.8200 . ?
N004 C00J 1.274(6) . ?
N004 C007 1.412(6) . ?
N005 C00E 1.275(6) . ?
N005 C00B 1.404(5) . ?
O006 C00I 1.349(6) . ?
O006 H006 0.8200 . ?
C007 C02 1.397(6) . ?
C007 C00D 1.406(7) . ?
C02 C00G 1.386(6) . ?
C02 H02 0.9300 . ?
C01 C00A 1.387(7) . ?
C01 C00B 1.404(7) . ?
C01 H01 0.9300 . ?
C00A C00M 1.404(7) . ?
C00A C00R 1.504(7) . ?
C00B C00W 1.409(7) . ?
C00C C00H 1.375(7) . ?
C00C C00G 1.402(7) . ?
C00C C00Z 1.515(7) . ?
C00D C00H 1.387(6) . ?
C00E C00F 1.445(6) . ?
C00E H00E 0.9300 . ?
C00F C00N 1.398(7) . ?
C00F C00Q 1.401(7) . ?
C00G C010 1.495(7) . ?
C00H H00H 0.9300 . ?
C00I C00S 1.379(7) . ?
C00I C00L 1.410(7) . ?
C00J C00L 1.459(6) . ?
C00J H00J 0.9300 . ?
C00K C00O 1.372(6) . ?
C00K C00L 1.401(7) . ?
C00K H00K 0.9300 . ?
C00M C00T 1.388(7) . ?
C00M C00Y 1.520(7) . ?
C00N C00P 1.390(7) . ?
C00O C00U 1.372(7) . ?
C00O H00O 0.9300 . ?
C00P C00V 1.374(8) . ?
C00P H00P 0.9300 . ?
C00Q C00X 1.379(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00A 0.9600 . ?
C00R H00B 0.9600 . ?
C00R H00C 0.9600 . ?
C00S C00U 1.375(8) . ?
C00S H00S 0.9300 . ?
C00T C00W 1.374(7) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00X 1.373(8) . ?
C00V H00V 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00D 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Y H00G 0.9600 . ?
C00Z H00I 0.9600 . ?
C00Z H00L 0.9600 . ?
C00Z H00M 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 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
C00D Se01 Se02 99.80(15) . . ?
C00W Se02 Se01 100.88(15) . . ?
C00N O003 H003 109.5 . . ?
C00J N004 C007 120.0(4) . . ?
C00E N005 C00B 121.8(4) . . ?
C00I O006 H006 109.5 . . ?
C02 C007 C00D 116.8(4) . . ?
C02 C007 N004 124.2(4) . . ?
C00D C007 N004 119.0(4) . . ?
C00G C02 C007 123.0(5) . . ?
C00G C02 H02 118.5 . . ?
C007 C02 H02 118.5 . . ?
C00A C01 C00B 123.3(5) . . ?
C00A C01 H01 118.4 . . ?
C00B C01 H01 118.4 . . ?
C01 C00A C00M 119.3(5) . . ?
C01 C00A C00R 120.2(5) . . ?
C00M C00A C00R 120.5(5) . . ?
C01 C00B N005 124.6(5) . . ?
C01 C00B C00W 116.0(4) . . ?
N005 C00B C00W 119.4(4) . . ?
C00H C00C C00G 118.9(4) . . ?
C00H C00C C00Z 119.9(5) . . ?
C00G C00C C00Z 121.2(5) . . ?
C00H C00D C007 120.3(4) . . ?
C00H C00D Se01 119.4(4) . . ?
C007 C00D Se01 120.2(4) . . ?
N005 C00E C00F 123.0(5) . . ?
N005 C00E H00E 118.5 . . ?
C00F C00E H00E 118.5 . . ?
C00N C00F C00Q 118.1(4) . . ?
C00N C00F C00E 121.9(5) . . ?
C00Q C00F C00E 120.0(5) . . ?
C02 C00G C00C 118.9(5) . . ?
C02 C00G C010 120.6(5) . . ?
C00C C00G C010 120.5(4) . . ?
C00C C00H C00D 122.0(5) . . ?
C00C C00H H00H 119.0 . . ?
C00D C00H H00H 119.0 . . ?
O006 C00I C00S 119.1(4) . . ?
O006 C00I C00L 121.1(4) . . ?
C00S C00I C00L 119.8(5) . . ?
N004 C00J C00L 122.8(4) . . ?
N004 C00J H00J 118.6 . . ?
C00L C00J H00J 118.6 . . ?
C00O C00K C00L 122.0(5) . . ?
C00O C00K H00K 119.0 . . ?
C00L C00K H00K 119.0 . . ?
C00K C00L C00I 117.5(4) . . ?
C00K C00L C00J 120.5(4) . . ?
C00I C00L C00J 122.0(5) . . ?
C00T C00M C00A 117.9(5) . . ?
C00T C00M C00Y 120.5(5) . . ?
C00A C00M C00Y 121.5(5) . . ?
O003 C00N C00P 118.0(5) . . ?
O003 C00N C00F 122.4(4) . . ?
C00P C00N C00F 119.6(5) . . ?
C00K C00O C00U 119.3(5) . . ?
C00K C00O H00O 120.4 . . ?
C00U C00O H00O 120.4 . . ?
C00V C00P C00N 120.4(5) . . ?
C00V C00P H00P 119.8 . . ?
C00N C00P H00P 119.8 . . ?
C00X C00Q C00F 122.0(5) . . ?
C00X C00Q H00Q 119.0 . . ?
C00F C00Q H00Q 119.0 . . ?
C00A C00R H00A 109.5 . . ?
C00A C00R H00B 109.5 . . ?
H00A C00R H00B 109.5 . . ?
C00A C00R H00C 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00U C00S C00I 120.9(5) . . ?
C00U C00S H00S 119.5 . . ?
C00I C00S H00S 119.5 . . ?
C00W C00T C00M 122.4(5) . . ?
C00W C00T H00T 118.8 . . ?
C00M C00T H00T 118.8 . . ?
C00O C00U C00S 120.5(5) . . ?
C00O C00U H00U 119.8 . . ?
C00S C00U H00U 119.8 . . ?
C00X C00V C00P 121.4(5) . . ?
C00X C00V H00V 119.3 . . ?
C00P C00V H00V 119.3 . . ?
C00T C00W C00B 121.0(5) . . ?
C00T C00W Se02 119.5(4) . . ?
C00B C00W Se02 119.4(4) . . ?
C00V C00X C00Q 118.5(5) . . ?
C00V C00X H00X 120.8 . . ?
C00Q C00X H00X 120.8 . . ?
C00M C00Y H00D 109.5 . . ?
C00M C00Y H00F 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
C00M C00Y H00G 109.5 . . ?
H00D C00Y H00G 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
C00C C00Z H00I 109.5 . . ?
C00C C00Z H00L 109.5 . . ?
H00I C00Z H00L 109.5 . . ?
C00C C00Z H00M 109.5 . . ?
H00I C00Z H00M 109.5 . . ?
H00L C00Z H00M 109.5 . . ?
C00G C010 H01A 109.5 . . ?
C00G C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00G C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1949553'
loop_
_audit_author_name
_audit_author_address
'Aditya Upadhyay Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT416_shelx               
;
PROBLEM: Short Intra D-H..H-D       H021     ..H0N1     .       1.86 Ang.  
RESPONSE: Short H...H is a consequence of intramolecular 
O-H...N hydrogen bond which brings these hydrogens
close to each other.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.09A   From C39             2.89 eA-3  
RESPONSE: The residual electron density is due to 
disorder associated with the tertiary butyl group.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 N2 O2 Se2'
_chemical_formula_weight         778.80

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

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

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

_cell_length_a                   10.2947(3)
_cell_length_b                   13.2430(4)
_cell_length_c                   16.0604(5)
_cell_angle_alpha                71.613(2)
_cell_angle_beta                 89.239(2)
_cell_angle_gamma                72.347(2)
_cell_volume                     1971.70(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4175
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.57

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.911
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32548
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8653
_reflns_number_gt                5772
_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+2.2302P] 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         8653
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
Se1 Se 0.50317(5) 0.32880(4) 0.25178(4) 0.03312(18) Uani 1 1 d . . . . .
Se2 Se 0.37394(6) 0.27797(4) 0.36987(4) 0.03736(19) Uani 1 1 d . . . . .
O1 O 0.7391(3) 0.1220(3) 0.5451(3) 0.0370(9) Uani 1 1 d . . . . .
H021 H 0.724828 0.141138 0.491450 0.055 Uiso 1 1 calc R U . . .
O2 O 0.2678(4) 0.3502(3) 0.0843(3) 0.0377(9) Uani 1 1 d . . . . .
H2O2 H 0.252674 0.389342 0.116180 0.057 Uiso 1 1 calc R U . . .
N2 N 0.1340(4) 0.4092(4) 0.2220(3) 0.0317(10) Uani 1 1 d . . . . .
H0N2 H 0.195745 0.346036 0.228177 0.038 Uiso 1 1 calc R U . . .
N1 N 0.7758(4) 0.2257(3) 0.3740(3) 0.0321(10) Uani 1 1 d . . . . .
H0N1 H 0.720804 0.189719 0.369363 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0519(5) 0.0684(4) 0.6772(3) 0.0236(10) Uani 1 1 d . . . . .
H11 H 1.084141 0.043634 0.736333 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0927(5) 0.2941(4) 0.0253(3) 0.0283(11) Uani 1 1 d . . . . .
C32 C 0.0305(5) 0.2489(4) -0.0065(3) 0.0270(11) Uani 1 1 d . . . . .
H32 H 0.030626 0.206109 -0.042588 0.032 Uiso 1 1 calc R U . . .
C13 C 1.0918(5) 0.1287(4) 0.5263(3) 0.0259(11) Uani 1 1 d . . . . .
H13 H 1.148927 0.146751 0.482602 0.031 Uiso 1 1 calc R U . . .
C12 C 1.1424(5) 0.0926(4) 0.6138(3) 0.0253(11) Uani 1 1 d . . . . .
C31 C 0.1530(5) 0.2639(4) 0.0126(3) 0.0260(11) Uani 1 1 d . . . . .
C29 C 0.0288(5) 0.3752(4) 0.1012(4) 0.0291(11) Uani 1 1 d . . . . .
C8 C 0.9578(5) 0.1389(4) 0.5017(3) 0.0258(11) Uani 1 1 d . . . . .
C10 C 0.9157(5) 0.0794(4) 0.6568(3) 0.0260(11) Uani 1 1 d . . . . .
C6 C 0.7269(5) 0.3435(4) 0.3510(3) 0.0283(11) Uani 1 1 d . . . . .
C30 C 0.1505(5) 0.3297(4) 0.0665(3) 0.0288(11) Uani 1 1 d . . . . .
C7 C 0.9192(5) 0.1647(4) 0.4056(4) 0.0326(12) Uani 1 1 d . . . . .
H7A H 0.974420 0.207912 0.371642 0.039 Uiso 1 1 calc R U . . .
H7B H 0.943342 0.094393 0.393313 0.039 Uiso 1 1 calc R U . . .
C34 C -0.0900(5) 0.3561(4) 0.0801(3) 0.0300(12) Uani 1 1 d . . . . .
H34 H -0.170227 0.385796 0.103452 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8705(5) 0.1151(4) 0.5665(4) 0.0269(11) Uani 1 1 d . . . . .
C1 C 0.6010(5) 0.4034(4) 0.2995(3) 0.0298(12) Uani 1 1 d . . . . .
C18 C 1.2908(5) 0.0835(4) 0.6385(3) 0.0269(11) Uani 1 1 d . . . . .
C5 C 0.7953(6) 0.4009(4) 0.3818(4) 0.0342(13) Uani 1 1 d . . . . .
H5 H 0.878949 0.362372 0.415430 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3962(5) 0.1330(5) 0.0492(4) 0.0381(14) Uani 1 1 d . . . . .
H00D H 0.412770 0.173521 0.085865 0.057 Uiso 1 1 calc R U . . .
H00E H 0.365295 0.072451 0.083736 0.057 Uiso 1 1 calc R U . . .
H00F H 0.479330 0.103476 0.024917 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0211(6) 0.4520(5) 0.1542(4) 0.0368(13) Uani 1 1 d . . . . .
H28A H 0.021153 0.524725 0.114964 0.044 Uiso 1 1 calc R U . . .
H28B H -0.064354 0.462456 0.181566 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1426(5) 0.4699(4) 0.2769(4) 0.0323(12) Uani 1 1 d . . . . .
C39 C -0.2244(9) 0.2771(11) 0.0011(8) 0.1062(19) Uani 1 1 d . . . . .
C35 C 0.2855(5) 0.2128(4) -0.0264(4) 0.0326(12) Uani 1 1 d . . . . .
C14 C 0.8225(5) 0.0484(5) 0.7294(4) 0.0329(12) Uani 1 1 d . . . . .
C2 C 0.5478(6) 0.5180(4) 0.2824(4) 0.0375(13) Uani 1 1 d . . . . .
H2 H 0.464486 0.557363 0.248549 0.045 Uiso 1 1 calc R U . . .
C20 C 1.3888(5) 0.0258(5) 0.5831(4) 0.0335(12) Uani 1 1 d . . . . .
H212 H 1.361501 0.066385 0.521738 0.050 Uiso 1 1 calc R U . . .
H112 H 1.480044 0.024207 0.596864 0.050 Uiso 1 1 calc R U . . .
H00I H 1.386586 -0.049511 0.595991 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2454(6) 0.4242(4) 0.3485(4) 0.0322(12) Uani 1 1 d . . . . .
C15 C 0.6943(6) 0.1498(5) 0.7204(4) 0.0431(15) Uani 1 1 d . . . . .
H00K H 0.646509 0.173739 0.663146 0.065 Uiso 1 1 calc R U . . .
H00L H 0.635224 0.128781 0.764811 0.065 Uiso 1 1 calc R U . . .
H00M H 0.721233 0.210070 0.727677 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0538(6) 0.5799(5) 0.2614(4) 0.0422(15) Uani 1 1 d . . . . .
H26 H -0.015025 0.612133 0.215255 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7400(6) 0.5165(4) 0.3631(4) 0.0402(14) Uani 1 1 d . . . . .
H4 H 0.787652 0.554531 0.383704 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3363(6) 0.3065(5) -0.0838(4) 0.0429(15) Uani 1 1 d . . . . .
H01A H 0.350699 0.350406 -0.049427 0.064 Uiso 1 1 calc R U . . .
H01B H 0.420945 0.274571 -0.105559 0.064 Uiso 1 1 calc R U . . .
H01C H 0.269356 0.353436 -0.132481 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8927(6) 0.0152(6) 0.8213(4) 0.0467(16) Uani 1 1 d . . . . .
H01D H 0.830995 -0.003491 0.864506 0.070 Uiso 1 1 calc R U . . .
H01E H 0.973076 -0.048541 0.830115 0.070 Uiso 1 1 calc R U . . .
H01F H 0.918215 0.076760 0.827177 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6160(7) 0.5748(5) 0.3145(4) 0.0449(16) Uani 1 1 d . . . . .
H3 H 0.578522 0.651624 0.303385 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7804(6) -0.0511(5) 0.7228(4) 0.0416(14) Uani 1 1 d . . . . .
H01G H 0.735909 -0.031883 0.665293 0.062 Uiso 1 1 calc R U . . .
H01H H 0.860413 -0.115358 0.732625 0.062 Uiso 1 1 calc R U . . .
H01I H 0.718731 -0.067966 0.766550 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2571(7) 0.4861(5) 0.4010(4) 0.0437(15) Uani 1 1 d . . . . .
H23 H 0.325624 0.455354 0.447301 0.052 Uiso 1 1 calc R U . . .
C21 C 1.2992(6) 0.2022(5) 0.6194(5) 0.0443(15) Uani 1 1 d . . . . .
H01J H 1.269045 0.244928 0.558677 0.066 Uiso 1 1 calc R U . . .
H01K H 1.241632 0.237788 0.656298 0.066 Uiso 1 1 calc R U . . .
H01L H 1.392068 0.198117 0.631364 0.066 Uiso 1 1 calc R U . . .
C19 C 1.3383(6) 0.0165(6) 0.7341(4) 0.0423(15) Uani 1 1 d . . . . .
H01M H 1.278585 0.050645 0.770875 0.063 Uiso 1 1 calc R U . . .
H01N H 1.336462 -0.058717 0.745629 0.063 Uiso 1 1 calc R U . . .
H01O H 1.429920 0.015002 0.746501 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0698(7) 0.6395(5) 0.3156(5) 0.0509(17) Uani 1 1 d . . . . .
H25 H 0.012515 0.712751 0.303972 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1681(8) 0.5935(6) 0.3859(5) 0.0564(19) Uani 1 1 d . . . . .
H24 H 0.174665 0.633941 0.422772 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2636(6) 0.1445(6) -0.0820(4) 0.0464(16) Uani 1 1 d . . . . .
H01P H 0.231501 0.085036 -0.046690 0.070 Uiso 1 1 calc R U . . .
H01Q H 0.196862 0.192069 -0.130740 0.070 Uiso 1 1 calc R U . . .
H01R H 0.348450 0.113204 -0.103818 0.070 Uiso 1 1 calc R U . . .
C40 C -0.2135(9) 0.2041(9) -0.0507(8) 0.1062(19) Uani 1 1 d . . . . .
H11S H -0.172810 0.231160 -0.103865 0.159 Uiso 1 1 calc R U . . .
H11T H -0.157362 0.129640 -0.017463 0.159 Uiso 1 1 calc R U . . .
H01U H -0.303034 0.202919 -0.065238 0.159 Uiso 1 1 calc R U . . .
C41 C -0.3254(9) 0.3902(9) -0.0483(8) 0.1062(19) Uani 1 1 d . . . . .
H01V H -0.333839 0.439897 -0.014618 0.159 Uiso 1 1 calc R U . . .
H01W H -0.293589 0.420827 -0.104247 0.159 Uiso 1 1 calc R U . . .
H11W H -0.413002 0.381848 -0.057477 0.159 Uiso 1 1 calc R U . . .
C42 C -0.2875(9) 0.2320(10) 0.0822(7) 0.1062(19) Uani 1 1 d . . . . .
H01$ H -0.296141 0.278902 0.118263 0.159 Uiso 1 1 calc R U . . .
H01 H -0.376403 0.230545 0.066541 0.159 Uiso 1 1 calc R U . . .
H01T H -0.230731 0.157266 0.114317 0.159 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 C1 1.918(5) . ?
Se1 Se2 2.3432(9) . ?
Se2 C22 1.913(5) . ?
O1 C9 1.369(6) . ?
O1 H021 0.8200 . ?
O2 C30 1.368(6) . ?
O2 H2O2 0.8200 . ?
N2 C27 1.387(7) . ?
N2 C28 1.450(7) . ?
N2 H0N2 0.8600 . ?
N1 C6 1.411(6) . ?
N1 C7 1.459(6) . ?
N1 H0N1 0.8600 . ?
C11 C10 1.397(7) . ?
C11 C12 1.400(7) . ?
C11 H11 0.9300 . ?
C33 C34 1.385(7) . ?
C33 C32 1.394(7) . ?
C33 C39 1.514(9) . ?
C32 C31 1.387(7) . ?
C32 H32 0.9300 . ?
C13 C12 1.386(7) . ?
C13 C8 1.394(7) . ?
C13 H13 0.9300 . ?
C12 C18 1.542(7) . ?
C31 C30 1.403(7) . ?
C31 C35 1.548(7) . ?
C29 C34 1.388(7) . ?
C29 C30 1.407(7) . ?
C29 C28 1.504(7) . ?
C8 C9 1.389(8) . ?
C8 C7 1.504(7) . ?
C10 C9 1.412(7) . ?
C10 C14 1.535(8) . ?
C6 C5 1.375(7) . ?
C6 C1 1.409(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C34 H34 0.9300 . ?
C1 C2 1.383(7) . ?
C18 C19 1.511(7) . ?
C18 C20 1.526(7) . ?
C18 C21 1.533(7) . ?
C5 C4 1.394(7) . ?
C5 H5 0.9300 . ?
C36 C35 1.544(7) . ?
C36 H00D 0.9600 . ?
C36 H00E 0.9600 . ?
C36 H00F 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 C26 1.410(7) . ?
C27 C22 1.418(8) . ?
C39 C40 1.442(14) . ?
C39 C42 1.482(15) . ?
C39 C41 1.511(15) . ?
C35 C38 1.519(8) . ?
C35 C37 1.524(8) . ?
C14 C17 1.524(8) . ?
C14 C16 1.538(8) . ?
C14 C15 1.541(7) . ?
C2 C3 1.379(8) . ?
C2 H2 0.9300 . ?
C20 H212 0.9600 . ?
C20 H112 0.9600 . ?
C20 H00I 0.9600 . ?
C22 C23 1.377(8) . ?
C15 H00K 0.9600 . ?
C15 H00L 0.9600 . ?
C15 H00M 0.9600 . ?
C26 C25 1.387(8) . ?
C26 H26 0.9300 . ?
C4 C3 1.372(8) . ?
C4 H4 0.9300 . ?
C37 H01A 0.9600 . ?
C37 H01B 0.9600 . ?
C37 H01C 0.9600 . ?
C17 H01D 0.9600 . ?
C17 H01E 0.9600 . ?
C17 H01F 0.9600 . ?
C3 H3 0.9300 . ?
C16 H01G 0.9600 . ?
C16 H01H 0.9600 . ?
C16 H01I 0.9600 . ?
C23 C24 1.385(9) . ?
C23 H23 0.9300 . ?
C21 H01J 0.9600 . ?
C21 H01K 0.9600 . ?
C21 H01L 0.9600 . ?
C19 H01M 0.9600 . ?
C19 H01N 0.9600 . ?
C19 H01O 0.9600 . ?
C25 C24 1.376(10) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C38 H01P 0.9600 . ?
C38 H01Q 0.9600 . ?
C38 H01R 0.9600 . ?
C40 H11S 0.9600 . ?
C40 H11T 0.9600 . ?
C40 H01U 0.9600 . ?
C41 H01V 0.9600 . ?
C41 H01W 0.9600 . ?
C41 H11W 0.9600 . ?
C42 H01$ 0.9600 . ?
C42 H01 0.9600 . ?
C42 H01T 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
C1 Se1 Se2 99.16(16) . . ?
C22 Se2 Se1 96.39(16) . . ?
C9 O1 H021 109.5 . . ?
C30 O2 H2O2 109.5 . . ?
C27 N2 C28 120.1(4) . . ?
C27 N2 H0N2 120.0 . . ?
C28 N2 H0N2 120.0 . . ?
C6 N1 C7 120.2(4) . . ?
C6 N1 H0N1 119.9 . . ?
C7 N1 H0N1 119.9 . . ?
C10 C11 C12 123.8(5) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C34 C33 C32 117.1(5) . . ?
C34 C33 C39 121.1(6) . . ?
C32 C33 C39 121.9(6) . . ?
C31 C32 C33 123.9(5) . . ?
C31 C32 H32 118.0 . . ?
C33 C32 H32 118.0 . . ?
C12 C13 C8 122.1(5) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C18 120.6(5) . . ?
C11 C12 C18 122.5(5) . . ?
C32 C31 C30 117.2(5) . . ?
C32 C31 C35 121.0(5) . . ?
C30 C31 C35 121.7(4) . . ?
C34 C29 C30 119.2(5) . . ?
C34 C29 C28 119.0(5) . . ?
C30 C29 C28 121.7(5) . . ?
C9 C8 C13 119.4(5) . . ?
C9 C8 C7 122.9(5) . . ?
C13 C8 C7 117.5(5) . . ?
C11 C10 C9 116.8(5) . . ?
C11 C10 C14 121.3(5) . . ?
C9 C10 C14 121.9(4) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 N1 121.5(5) . . ?
C1 C6 N1 119.3(5) . . ?
O2 C30 C31 119.2(5) . . ?
O2 C30 C29 120.2(5) . . ?
C31 C30 C29 120.7(5) . . ?
N1 C7 C8 116.6(5) . . ?
N1 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C33 C34 C29 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
O1 C9 C8 121.2(5) . . ?
O1 C9 C10 117.7(5) . . ?
C8 C9 C10 121.1(4) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 Se1 119.5(4) . . ?
C6 C1 Se1 121.0(4) . . ?
C19 C18 C20 107.3(4) . . ?
C19 C18 C21 109.3(5) . . ?
C20 C18 C21 108.8(5) . . ?
C19 C18 C12 112.6(4) . . ?
C20 C18 C12 110.3(4) . . ?
C21 C18 C12 108.4(4) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C35 C36 H00D 109.5 . . ?
C35 C36 H00E 109.5 . . ?
H00D C36 H00E 109.5 . . ?
C35 C36 H00F 109.5 . . ?
H00D C36 H00F 109.5 . . ?
H00E C36 H00F 109.5 . . ?
N2 C28 C29 112.6(4) . . ?
N2 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N2 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
N2 C27 C26 121.3(5) . . ?
N2 C27 C22 120.5(5) . . ?
C26 C27 C22 118.1(5) . . ?
C40 C39 C42 107.4(9) . . ?
C40 C39 C41 108.4(9) . . ?
C42 C39 C41 105.7(9) . . ?
C40 C39 C33 116.4(8) . . ?
C42 C39 C33 109.8(8) . . ?
C41 C39 C33 108.5(8) . . ?
C38 C35 C37 108.5(5) . . ?
C38 C35 C36 107.2(5) . . ?
C37 C35 C36 109.8(5) . . ?
C38 C35 C31 112.3(5) . . ?
C37 C35 C31 109.5(4) . . ?
C36 C35 C31 109.6(4) . . ?
C17 C14 C10 112.2(4) . . ?
C17 C14 C16 108.1(5) . . ?
C10 C14 C16 109.7(4) . . ?
C17 C14 C15 106.5(5) . . ?
C10 C14 C15 110.1(5) . . ?
C16 C14 C15 110.1(5) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C18 C20 H212 109.5 . . ?
C18 C20 H112 109.5 . . ?
H212 C20 H112 109.5 . . ?
C18 C20 H00I 109.5 . . ?
H212 C20 H00I 109.5 . . ?
H112 C20 H00I 109.5 . . ?
C23 C22 C27 120.5(5) . . ?
C23 C22 Se2 119.3(5) . . ?
C27 C22 Se2 120.1(4) . . ?
C14 C15 H00K 109.5 . . ?
C14 C15 H00L 109.5 . . ?
H00K C15 H00L 109.5 . . ?
C14 C15 H00M 109.5 . . ?
H00K C15 H00M 109.5 . . ?
H00L C15 H00M 109.5 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C35 C37 H01A 109.5 . . ?
C35 C37 H01B 109.5 . . ?
H01A C37 H01B 109.5 . . ?
C35 C37 H01C 109.5 . . ?
H01A C37 H01C 109.5 . . ?
H01B C37 H01C 109.5 . . ?
C14 C17 H01D 109.5 . . ?
C14 C17 H01E 109.5 . . ?
H01D C17 H01E 109.5 . . ?
C14 C17 H01F 109.5 . . ?
H01D C17 H01F 109.5 . . ?
H01E C17 H01F 109.5 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C14 C16 H01G 109.5 . . ?
C14 C16 H01H 109.5 . . ?
H01G C16 H01H 109.5 . . ?
C14 C16 H01I 109.5 . . ?
H01G C16 H01I 109.5 . . ?
H01H C16 H01I 109.5 . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C18 C21 H01J 109.5 . . ?
C18 C21 H01K 109.5 . . ?
H01J C21 H01K 109.5 . . ?
C18 C21 H01L 109.5 . . ?
H01J C21 H01L 109.5 . . ?
H01K C21 H01L 109.5 . . ?
C18 C19 H01M 109.5 . . ?
C18 C19 H01N 109.5 . . ?
H01M C19 H01N 109.5 . . ?
C18 C19 H01O 109.5 . . ?
H01M C19 H01O 109.5 . . ?
H01N C19 H01O 109.5 . . ?
C24 C25 C26 121.9(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C24 C23 119.1(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C35 C38 H01P 109.5 . . ?
C35 C38 H01Q 109.5 . . ?
H01P C38 H01Q 109.5 . . ?
C35 C38 H01R 109.5 . . ?
H01P C38 H01R 109.5 . . ?
H01Q C38 H01R 109.5 . . ?
C39 C40 H11S 109.5 . . ?
C39 C40 H11T 109.5 . . ?
H11S C40 H11T 109.5 . . ?
C39 C40 H01U 109.5 . . ?
H11S C40 H01U 109.5 . . ?
H11T C40 H01U 109.5 . . ?
C39 C41 H01V 109.5 . . ?
C39 C41 H01W 109.5 . . ?
H01V C41 H01W 109.5 . . ?
C39 C41 H11W 109.5 . . ?
H01V C41 H11W 109.5 . . ?
H01W C41 H11W 109.5 . . ?
C39 C42 H01$ 109.5 . . ?
C39 C42 H01 109.5 . . ?
H01$ C42 H01 109.5 . . ?
C39 C42 H01T 109.5 . . ?
H01$ C42 H01T 109.5 . . ?
H01 C42 H01T 109.5 . . ?

_refine_diff_density_max         3.180
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.121



