# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_1098_NM-756_
_database_code_depnum_ccdc_archive 'CCDC 2170363'
loop_
_audit_author_name
_audit_author_address
'Tanmay Chatterjee'
;Birla Institute of Technology and Science, Pilani, Hyderabad Campus
India
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C29 H24 Se'
_chemical_formula_sum            'C29 H24 Se'
_chemical_formula_weight         451.473
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.9628(2)
_cell_length_b                   10.1107(2)
_cell_length_c                   12.9334(2)
_cell_angle_alpha                71.458(2)
_cell_angle_beta                 73.161(2)
_cell_angle_gamma                63.999(2)
_cell_volume                     1092.75(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10359
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4120
_cell_measurement_theta_min      5.0300
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       cube
_exptl_crystal_F_000             463.571
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.9965
_diffrn_reflns_Laue_measured_fraction_max 0.9687
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12419
_diffrn_reflns_point_group_measured_fraction_full 0.9965
_diffrn_reflns_point_group_measured_fraction_max 0.9687
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.70
_diffrn_reflns_theta_min         4.99
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9687
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  87.00   0.50    1.50    --    0.00  82.00-120.00   92
  2  ω     51.00  76.00   0.50    1.50    --    0.00  37.00-120.00   50
  3  ω    -85.00  19.00   0.50    1.50    --    0.00 -19.00-120.00  208
  4  ω    -29.00  29.00   0.50    1.50    --    0.00  82.00-120.00  116
  5  ω    -19.00  39.00   0.50    1.50    --    0.00  37.00-120.00  116
  6  ω     87.00 197.00   0.50    1.50    --  107.20  45.00  90.00  220
  7  ω     18.00 139.00   0.50    1.50    --  107.20 -82.00 120.00  242
  8  ω     19.00 132.00   0.50    1.50    --  107.20 -61.00 -90.00  226
  9  ω     93.00 171.00   0.50    1.50    --  107.20  30.00-150.00  156
 10  ω     52.00 107.00   0.50    1.50    --  107.20 -82.00  30.00  110
 11  ω     40.00 130.00   0.50    1.50    --  107.20 -82.00 -90.00  180
 12  ω     34.00  60.00   0.50    1.50    --  107.20 -82.00  60.00   52
 13  ω    138.00 186.00   0.50    1.50    --  107.20  30.00 120.00   96
 14  ω     82.00 153.00   0.50    1.50    --  107.20  82.00 150.00  142
 15  ω     92.00 117.00   0.50    1.50    --  107.20 -82.00-180.00   50
 16  ω     19.00  64.00   0.50    1.50    --  107.20 -82.00-180.00   90
 17  ω     87.00 112.00   0.50    1.50    --  107.20 -82.00 -60.00   50
 18  ω     19.00 132.00   0.50    1.50    --  107.20 -61.00   0.00  226
 19  ω     21.00 123.00   0.50    1.50    --  107.20 -61.00 120.00  204
 20  ω     93.00 148.00   0.50    1.50    --  107.20  30.00 -90.00  110
 21  ω     89.00 115.00   0.50    1.50    --  107.20 -82.00-150.00   52
 22  ω     91.00 190.00   0.50    1.50    --  107.20  30.00-120.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0805352000
_diffrn_orient_matrix_UB_12      0.1543764000
_diffrn_orient_matrix_UB_13      -0.0729045000
_diffrn_orient_matrix_UB_21      0.0849331000
_diffrn_orient_matrix_UB_22      -0.0638293000
_diffrn_orient_matrix_UB_23      -0.1045235000
_diffrn_orient_matrix_UB_31      -0.1298065000
_diffrn_orient_matrix_UB_32      -0.0482090000
_diffrn_orient_matrix_UB_33      0.0071486000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4483
_reflns_number_total             4610
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5256
_refine_diff_density_min         -0.6478
_refine_diff_density_rms         0.0788
_refine_ls_d_res_high            0.7836
_refine_ls_d_res_low             8.8605
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0273
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.0273
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.9925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0814
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00b,H00e), C00T(H00s,H00t)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00U(H00U), C007(H007),
 C008(H008), C009(H009)
2.c Idealised Me refined as rotating group:
 C00S(H00l,H00m,H00p)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se1 Se 0.27947(2) 0.20550(2) 0.626316(17) 0.02671(9) Uani 1.000000 .
C00A C 0.7197(2) 0.0236(2) 0.69739(15) 0.0271(4) Uani 1.000000 .
H00A H 0.7833(2) 0.0561(2) 0.71703(15) 0.0326(5) Uiso 1.000000 R
C00B C 0.1924(2) 0.4847(2) 0.84297(15) 0.0256(4) Uani 1.000000 .
C00C C 0.4074(2) 0.5030(2) 0.30936(15) 0.0258(4) Uani 1.000000 .
H00C H 0.5056(2) 0.4636(2) 0.26705(15) 0.0310(4) Uiso 1.000000 R
C00D C 0.7737(2) -0.1234(2) 0.68454(15) 0.0272(4) Uani 1.000000 .
H00D H 0.872(3) -0.189(3) 0.6940(19) 0.032(6) Uiso 1.000000 .
C00E C 0.2444(2) 0.3744(2) 0.68359(15) 0.0239(4) Uani 1.000000 .
C00F C 0.1406(2) 0.6426(2) 0.31992(16) 0.0284(4) Uani 1.000000 .
H00F H 0.0540(2) 0.6992(2) 0.28513(16) 0.0340(5) Uiso 1.000000 R
C00G C 0.5333(2) -0.0732(2) 0.64237(16) 0.0268(4) Uani 1.000000 .
H00G H 0.471(3) -0.106(3) 0.622(2) 0.036(6) Uiso 1.000000 .
C00H C 0.1817(2) 0.4650(3) 0.95773(16) 0.0333(4) Uani 1.000000 .
H00H H 0.1589(2) 0.5496(3) 0.98632(16) 0.0400(5) Uiso 1.000000 R
C00I C 0.5735(2) 0.1237(2) 0.68181(15) 0.0251(4) Uani 1.000000 .
H00I H 0.5374(2) 0.2245(2) 0.68990(15) 0.0301(4) Uiso 1.000000 R
C00J C 0.6799(2) -0.1713(2) 0.65727(16) 0.0284(4) Uani 1.000000 .
H00J H 0.712(3) -0.271(3) 0.647(2) 0.037(6) Uiso 1.000000 .
C00K C 0.1325(2) 0.7623(2) 0.80363(16) 0.0297(4) Uani 1.000000 .
H00K H 0.1146(2) 0.7569(2) 0.88084(16) 0.0356(5) Uiso 1.000000 R
C00L C 0.2831(2) 0.5902(2) 0.25521(15) 0.0265(4) Uani 1.000000 .
C00M C 0.2268(2) 0.3576(2) 0.80177(15) 0.0260(4) Uani 1.000000 .
C00N C 0.1466(2) 0.9081(2) 0.61632(17) 0.0300(4) Uani 1.000000 .
H00N H 0.1407(2) 1.0013(2) 0.56549(17) 0.0359(5) Uiso 1.000000 R
C00O C 0.1203(2) 0.8983(2) 0.73028(17) 0.0318(4) Uani 1.000000 .
H00O H 0.0939(2) 0.9853(2) 0.75705(17) 0.0382(5) Uiso 1.000000 R
C00P C 0.3028(3) 0.6315(2) 0.13030(16) 0.0329(4) Uani 1.000000 .
H00b H 0.3613(3) 0.5383(2) 0.10163(16) 0.0395(5) Uiso 1.000000 R
H00e H 0.2017(3) 0.6779(2) 0.10849(16) 0.0395(5) Uiso 1.000000 R
C00Q C 0.2033(3) 0.3268(3) 1.02892(17) 0.0391(5) Uani 1.000000 .
H00Q H 0.1969(3) 0.3161(3) 1.10568(17) 0.0470(6) Uiso 1.000000 R
C00R C 0.2456(2) 0.2167(2) 0.87719(17) 0.0340(4) Uani 1.000000 .
H00R H 0.2661(2) 0.1311(2) 0.85059(17) 0.0408(5) Uiso 1.000000 R
C00S C 0.3977(3) 0.7899(3) -0.04793(18) 0.0443(5) Uani 1.000000 .
H00l H 0.446(2) 0.7008(3) -0.0802(2) 0.0665(8) Uiso 1.000000 GR
H00m H 0.2965(3) 0.8494(19) -0.06731(19) 0.0665(8) Uiso 1.000000 GR
H00p H 0.4594(19) 0.8516(19) -0.0771(2) 0.0665(8) Uiso 1.000000 GR
C00T C 0.3838(3) 0.7404(3) 0.07723(17) 0.0398(5) Uani 1.000000 .
H00s H 0.3282(3) 0.8309(3) 0.10927(17) 0.0478(6) Uiso 1.000000 R
H00t H 0.4868(3) 0.6916(3) 0.09612(17) 0.0478(6) Uiso 1.000000 R
C00U C 0.2347(3) 0.2020(3) 0.98847(18) 0.0402(5) Uani 1.000000 .
H00U H 0.2487(3) 0.1064(3) 1.03791(18) 0.0482(6) Uiso 1.000000 R
C002 C 0.19248(19) 0.6420(2) 0.65189(15) 0.0223(3) Uani 1.000000 .
C003 C 0.22863(19) 0.5103(2) 0.61056(14) 0.0218(3) Uani 1.000000 .
C004 C 0.4807(2) 0.0746(2) 0.65425(14) 0.0233(3) Uani 1.000000 .
C005 C 0.17117(19) 0.6306(2) 0.76691(15) 0.0237(4) Uani 1.000000 .
C006 C 0.2472(2) 0.53001(19) 0.48812(14) 0.0223(3) Uani 1.000000 .
C007 C 0.3898(2) 0.4730(2) 0.42376(15) 0.0237(4) Uani 1.000000 .
H007 H 0.4759(2) 0.4128(2) 0.45871(15) 0.0284(4) Uiso 1.000000 R
C008 C 0.1809(2) 0.7833(2) 0.57819(15) 0.0256(4) Uani 1.000000 .
H008 H 0.1973(2) 0.7913(2) 0.50070(15) 0.0308(4) Uiso 1.000000 R
C009 C 0.1223(2) 0.6138(2) 0.43484(16) 0.0269(4) Uani 1.000000 .
H009 H 0.0238(2) 0.6516(2) 0.47725(16) 0.0323(5) Uiso 1.000000 R


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 C00E 1.9285(19) . ?
Se1 C004 1.9209(18) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.389(3) . ?
C00A C00I 1.391(3) . ?
C00B C00H 1.412(3) . ?
C00B C00M 1.412(3) . ?
C00B C005 1.454(3) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.398(3) . ?
C00C C007 1.387(3) . ?
C00D H00D 0.93(2) . ?
C00D C00J 1.388(3) . ?
C00E C00M 1.450(3) . ?
C00E C003 1.370(2) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.389(3) . ?
C00F C009 1.393(3) . ?
C00G H00G 0.95(3) . ?
C00G C00J 1.388(3) . ?
C00G C004 1.395(3) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.371(3) . ?
C00I H00I 0.9500 . ?
C00I C004 1.391(3) . ?
C00J H00J 0.96(3) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.377(3) . ?
C00K C005 1.412(3) . ?
C00L C00P 1.511(3) . ?
C00M C00R 1.416(3) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.399(3) . ?
C00N C008 1.369(3) . ?
C00O H00O 0.9500 . ?
C00P H00b 0.9900 . ?
C00P H00e 0.9900 . ?
C00P C00T 1.521(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.393(4) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.376(3) . ?
C00S H00l 0.9800 . ?
C00S H00m 0.9800 . ?
C00S H00p 0.9800 . ?
C00S C00T 1.519(3) . ?
C00T H00s 0.9900 . ?
C00T H00t 0.9900 . ?
C00U H00U 0.9500 . ?
C002 C003 1.452(3) . ?
C002 C005 1.415(2) . ?
C002 C008 1.420(2) . ?
C003 C006 1.498(2) . ?
C006 C007 1.395(2) . ?
C006 C009 1.394(2) . ?
C007 H007 0.9500 . ?
C008 H008 0.9500 . ?
C009 H009 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C004 Se1 C00E 101.07(8) . . ?
C00D C00A H00A 119.64(11) . . ?
C00I C00A H00A 119.64(11) . . ?
C00I C00A C00D 120.72(17) . . ?
C00M C00B C00H 118.49(18) . . ?
C005 C00B C00H 121.85(18) . . ?
C005 C00B C00M 119.65(16) . . ?
C00L C00C H00C 119.41(11) . . ?
C007 C00C H00C 119.41(11) . . ?
C007 C00C C00L 121.17(17) . . ?
H00D C00D C00A 120.2(15) . . ?
C00J C00D C00A 119.56(18) . . ?
C00J C00D H00D 120.2(15) . . ?
C00M C00E Se1 119.96(13) . . ?
C003 C00E Se1 118.15(14) . . ?
C003 C00E C00M 121.80(17) . . ?
C00L C00F H00F 119.36(11) . . ?
C009 C00F H00F 119.36(11) . . ?
C009 C00F C00L 121.28(17) . . ?
C00J C00G H00G 119.8(15) . . ?
C004 C00G H00G 120.7(15) . . ?
C004 C00G C00J 119.54(18) . . ?
H00H C00H C00B 119.22(12) . . ?
C00Q C00H C00B 121.6(2) . . ?
C00Q C00H H00H 119.22(13) . . ?
H00I C00I C00A 120.39(11) . . ?
C004 C00I C00A 119.21(17) . . ?
C004 C00I H00I 120.39(11) . . ?
C00G C00J C00D 120.46(18) . . ?
H00J C00J C00D 123.0(15) . . ?
H00J C00J C00G 116.5(15) . . ?
C00O C00K H00K 119.20(12) . . ?
C005 C00K H00K 119.20(11) . . ?
C005 C00K C00O 121.61(18) . . ?
C00F C00L C00C 117.84(17) . . ?
C00P C00L C00C 121.38(18) . . ?
C00P C00L C00F 120.74(17) . . ?
C00E C00M C00B 119.24(16) . . ?
C00R C00M C00B 118.89(18) . . ?
C00R C00M C00E 121.86(18) . . ?
C00O C00N H00N 120.07(12) . . ?
C008 C00N H00N 120.07(11) . . ?
C008 C00N C00O 119.85(18) . . ?
C00N C00O C00K 119.95(18) . . ?
H00O C00O C00K 120.02(12) . . ?
H00O C00O C00N 120.02(12) . . ?
H00b C00P C00L 109.00(11) . . ?
H00e C00P C00L 109.00(11) . . ?
H00e C00P H00b 107.8 . . ?
C00T C00P C00L 112.93(17) . . ?
C00T C00P H00b 109.00(13) . . ?
C00T C00P H00e 109.00(12) . . ?
H00Q C00Q C00H 120.05(13) . . ?
C00U C00Q C00H 119.9(2) . . ?
C00U C00Q H00Q 120.05(12) . . ?
H00R C00R C00M 119.56(12) . . ?
C00U C00R C00M 120.9(2) . . ?
C00U C00R H00R 119.56(13) . . ?
H00m C00S H00l 109.5 . . ?
H00p C00S H00l 109.5 . . ?
H00p C00S H00m 109.5 . . ?
C00T C00S H00l 109.5 . . ?
C00T C00S H00m 109.5 . . ?
C00T C00S H00p 109.5 . . ?
C00S C00T C00P 113.89(19) . . ?
H00s C00T C00P 108.78(12) . . ?
H00s C00T C00S 108.78(14) . . ?
H00t C00T C00P 108.78(12) . . ?
H00t C00T C00S 108.78(14) . . ?
H00t C00T H00s 107.7 . . ?
C00R C00U C00Q 120.3(2) . . ?
H00U C00U C00Q 119.87(12) . . ?
H00U C00U C00R 119.87(13) . . ?
C005 C002 C003 120.25(16) . . ?
C008 C002 C003 121.00(16) . . ?
C008 C002 C005 118.74(17) . . ?
C002 C003 C00E 119.52(16) . . ?
C006 C003 C00E 122.69(16) . . ?
C006 C003 C002 117.79(15) . . ?
C00G C004 Se1 116.95(14) . . ?
C00I C004 Se1 122.53(14) . . ?
C00I C004 C00G 120.50(17) . . ?
C00K C005 C00B 122.18(17) . . ?
C002 C005 C00B 119.48(17) . . ?
C002 C005 C00K 118.33(17) . . ?
C007 C006 C003 121.29(16) . . ?
C009 C006 C003 120.29(16) . . ?
C009 C006 C007 118.33(16) . . ?
C006 C007 C00C 120.76(16) . . ?
H007 C007 C00C 119.62(11) . . ?
H007 C007 C006 119.62(10) . . ?
C002 C008 C00N 121.46(18) . . ?
H008 C008 C00N 119.27(11) . . ?
H008 C008 C002 119.27(11) . . ?
C006 C009 C00F 120.57(17) . . ?
H009 C009 C00F 119.72(11) . . ?
H009 C009 C006 119.72(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C00E C00M C00B -176.36(13) . . . . ?
Se1 C00E C00M C00R 4.77(17) . . . . ?
Se1 C00E C003 C002 176.08(12) . . . . ?
Se1 C00E C003 C006 -3.94(17) . . . . ?
Se1 C004 C00G C00J 177.51(14) . . . . ?
Se1 C004 C00I C00A -177.96(15) . . . . ?
C00A C00D C00J C00G 0.3(2) . . . . ?
C00A C00I C004 C00G 0.0(2) . . . . ?
C00B C00H C00Q C00U -0.9(2) . . . . ?
C00B C00M C00E C003 0.0(2) . . . . ?
C00B C00M C00R C00U -1.7(2) . . . . ?
C00B C005 C00K C00O 176.66(18) . . . . ?
C00B C005 C002 C003 2.73(19) . . . . ?
C00B C005 C002 C008 -175.99(16) . . . . ?
C00C C00L C00F C009 2.1(2) . . . . ?
C00C C00L C00P C00T -68.2(2) . . . . ?
C00C C007 C006 C003 -174.40(17) . . . . ?
C00C C007 C006 C009 2.0(2) . . . . ?
C00D C00J C00G C004 0.4(2) . . . . ?
C00E C00M C00R C00U 177.2(2) . . . . ?
C00E C003 C002 C005 -1.1(2) . . . . ?
C00E C003 C002 C008 177.64(17) . . . . ?
C00E C003 C006 C007 -72.6(2) . . . . ?
C00E C003 C006 C009 111.05(19) . . . . ?
C00F C00L C00P C00T 109.5(2) . . . . ?
C00F C009 C006 C003 174.89(17) . . . . ?
C00F C009 C006 C007 -1.6(2) . . . . ?
C00H C00Q C00U C00R 0.6(3) . . . . ?
C00K C00O C00N C008 1.6(2) . . . . ?
C00K C005 C002 C003 -178.48(16) . . . . ?
C00K C005 C002 C008 2.8(2) . . . . ?
C00L C00P C00T C00S -176.98(19) . . . . ?
C00M C00R C00U C00Q 0.6(2) . . . . ?
C00N C008 C002 C003 179.88(17) . . . . ?
C00N C008 C002 C005 -1.4(2) . . . . ?
C002 C003 C006 C007 107.39(17) . . . . ?
C002 C003 C006 C009 -68.97(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.335
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# 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_exp_1123_nm-730
_database_code_depnum_ccdc_archive 'CCDC 2176784'
loop_
_audit_author_name
_audit_author_address
'Tanmay Chatterjee'
;Birla Institute of Technology and Science, Pilani, Hyderabad Campus
India
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        NM-730
_chemical_formula_moiety         'C26 H17 Cl Se'
_chemical_formula_sum            'C26 H17 Cl Se'
_chemical_formula_weight         443.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3921(2)
_cell_length_b                   10.18330(10)
_cell_length_c                   13.1358(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.7750(10)
_cell_angle_gamma                90
_cell_volume                     1960.65(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.1990
_cell_measurement_theta_min      5.5900
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       DCM,Hexane
_exptl_crystal_recrystallization_method Monoclinic
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12473
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.509
_diffrn_reflns_theta_min         5.289
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  89.00   0.50    1.00    --    0.00  37.00 -60.00   78
  2  ω    -10.00  47.00   0.50    1.00    --    0.00  37.00 -60.00  114
  3  ω    -49.00  28.00   0.50    1.00    --    0.00 -77.00-180.00  154
  4  ω     43.00  77.00   0.50    1.00    --    0.00  37.00   0.00   68
  5  ω     19.00 127.00   0.50    3.20    --  107.20 -30.00 150.00  216
  6  ω     19.00 129.00   0.50    3.20    --  107.20 -82.00  30.00  220
  7  ω     94.00 190.00   0.50    3.20    --  107.20  77.00 120.00  192
  8  ω     93.00 140.00   0.50    3.20    --  107.20 -82.00  60.00   94
  9  ω     90.00 139.00   0.50    3.20    --  107.20 -82.00 -60.00   98
 10  ω     89.00 193.00   0.50    3.20    --  107.20  30.00  90.00  208
 11  ω    107.00 147.00   0.50    3.20    --  107.20  30.00-180.00   80
 12  ω     81.00 127.00   0.50    3.20    --  107.20 -45.00   0.00   92
 13  ω     38.00 125.00   0.50    3.20    --  107.20 -82.00 -30.00  174
 14  ω     43.00  69.00   0.50    3.20    --  107.20 -45.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0877013000
_diffrn_orient_matrix_UB_12      0.0807563000
_diffrn_orient_matrix_UB_13      -0.0154942000
_diffrn_orient_matrix_UB_21      0.0546946000
_diffrn_orient_matrix_UB_22      0.1277984000
_diffrn_orient_matrix_UB_23      0.0053569000
_diffrn_orient_matrix_UB_31      -0.0188697000
_diffrn_orient_matrix_UB_32      -0.0048216000
_diffrn_orient_matrix_UB_33      -0.1221454000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3844
_reflns_number_total             4133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+1.0458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.24336(2) 0.38089(2) 0.48305(2) 0.02056(9) Uani 1 1 d . . . . .
Cl02 Cl 0.57706(3) 0.63510(5) 0.25917(4) 0.02904(13) Uani 1 1 d . . . . .
C003 C 0.36740(11) 0.80716(17) 0.47327(14) 0.0169(3) Uani 1 1 d . . . . .
C004 C 0.27876(14) 0.88918(18) 0.58523(17) 0.0222(4) Uani 1 1 d . . . . .
C005 C 0.30749(12) 0.78268(18) 0.53441(14) 0.0180(3) Uani 1 1 d . . . . .
C006 C 0.39193(12) 0.93818(19) 0.46106(15) 0.0198(4) Uani 1 1 d . . . . .
C007 C 0.29836(11) 0.55121(18) 0.48530(14) 0.0177(3) Uani 1 1 d . . . . .
C008 C 0.20275(13) 0.63440(17) 0.59624(15) 0.0188(4) Uani 1 1 d . . . . .
C009 C 0.46495(13) 0.4833(2) 0.33322(15) 0.0233(4) Uani 1 1 d . . . . .
C00A C 0.39894(12) 0.69781(18) 0.42279(13) 0.0173(3) Uani 1 1 d . . . . .
C00B C 0.46384(12) 0.71614(19) 0.36779(14) 0.0199(4) Uani 1 1 d . . . . .
C00C C 0.27157(12) 0.65178(18) 0.53802(14) 0.0176(3) Uani 1 1 d . . . . .
C00D C 0.14818(13) 0.4884(2) 0.27362(16) 0.0239(4) Uani 1 1 d . . . . .
C00E C 0.40018(13) 0.46416(19) 0.38423(15) 0.0210(4) Uani 1 1 d . . . . .
C00F C 0.17997(13) 0.37526(18) 0.33194(16) 0.0219(4) Uani 1 1 d . . . . .
C00G C 0.36568(12) 0.56992(18) 0.43022(14) 0.0176(3) Uani 1 1 d . . . . .
C00H C 0.23146(13) 0.62016(18) 0.70663(16) 0.0213(4) Uani 1 1 d . . . . .
C00I C 0.16452(14) 0.2529(2) 0.28270(17) 0.0277(4) Uani 1 1 d . . . . .
C00J C 0.16801(14) 0.6123(2) 0.76291(17) 0.0260(4) Uani 1 1 d . . . . .
C00K C 0.10083(14) 0.4780(2) 0.16497(17) 0.0286(4) Uani 1 1 d . . . . .
C00L C 0.10941(13) 0.6405(2) 0.54204(16) 0.0238(4) Uani 1 1 d . . . . .
C00M C 0.35997(13) 1.04082(19) 0.50791(16) 0.0224(4) Uani 1 1 d . . . . .
C00N C 0.49530(13) 0.61011(19) 0.32483(16) 0.0215(4) Uani 1 1 d . . . . .
C00O C 0.30394(13) 1.0163(2) 0.57202(16) 0.0246(4) Uani 1 1 d . . . . .
C00P C 0.07562(15) 0.6190(2) 0.70890(18) 0.0265(4) Uani 1 1 d . . . . .
C00Q C 0.04632(14) 0.6318(2) 0.59852(18) 0.0265(4) Uani 1 1 d . . . . .
C00R C 0.11678(16) 0.2439(2) 0.17430(18) 0.0346(5) Uani 1 1 d . . . . .
C00S C 0.08562(16) 0.3565(3) 0.11557(18) 0.0332(5) Uani 1 1 d . . . . .
H00B H 0.4860(15) 0.799(2) 0.3611(17) 0.016(5) Uiso 1 1 d . . . . .
H006 H 0.4307(16) 0.958(2) 0.4159(19) 0.022(6) Uiso 1 1 d . . . . .
H00H H 0.2966(16) 0.617(2) 0.7439(19) 0.017(6) Uiso 1 1 d . . . . .
H00D H 0.1583(15) 0.575(2) 0.3097(18) 0.019(5) Uiso 1 1 d . . . . .
H00E H 0.3795(17) 0.376(2) 0.390(2) 0.023(6) Uiso 1 1 d . . . . .
H004 H 0.2421(18) 0.871(2) 0.631(2) 0.025(6) Uiso 1 1 d . . . . .
H00M H 0.3742(16) 1.129(2) 0.4949(19) 0.019(6) Uiso 1 1 d . . . . .
H00O H 0.2821(17) 1.089(3) 0.606(2) 0.028(6) Uiso 1 1 d . . . . .
H009 H 0.4881(17) 0.409(3) 0.3027(19) 0.023(6) Uiso 1 1 d . . . . .
H00P H 0.0333(19) 0.615(2) 0.744(2) 0.031(7) Uiso 1 1 d . . . . .
H00J H 0.1889(19) 0.605(2) 0.836(2) 0.032(7) Uiso 1 1 d . . . . .
H00I H 0.1865(18) 0.176(3) 0.325(2) 0.033(7) Uiso 1 1 d . . . . .
H00K H 0.0806(17) 0.554(3) 0.129(2) 0.029(6) Uiso 1 1 d . . . . .
H00Q H -0.0189(19) 0.637(2) 0.562(2) 0.030(7) Uiso 1 1 d . . . . .
H00S H 0.056(2) 0.348(3) 0.045(3) 0.044(8) Uiso 1 1 d . . . . .
H00L H 0.0885(19) 0.651(3) 0.466(2) 0.034(7) Uiso 1 1 d . . . . .
H00R H 0.107(2) 0.158(3) 0.139(3) 0.047(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C007 1.9263(18) . ?
Se01 C00F 1.927(2) . ?
Cl02 C00N 1.748(2) . ?
C003 C005 1.418(2) . ?
C003 C006 1.409(3) . ?
C003 C00A 1.453(2) . ?
C004 C005 1.413(3) . ?
C004 C00O 1.377(3) . ?
C004 H004 0.96(3) . ?
C005 C00C 1.449(3) . ?
C006 C00M 1.378(3) . ?
C006 H006 0.98(2) . ?
C007 C00C 1.368(3) . ?
C007 C00G 1.446(2) . ?
C008 C00C 1.494(2) . ?
C008 C00H 1.388(3) . ?
C008 C00L 1.397(3) . ?
C009 C00E 1.374(3) . ?
C009 C00N 1.389(3) . ?
C009 H009 0.98(3) . ?
C00A C00B 1.412(2) . ?
C00A C00G 1.414(3) . ?
C00B C00N 1.373(3) . ?
C00B H00B 0.93(2) . ?
C00D C00F 1.387(3) . ?
C00D C00K 1.394(3) . ?
C00D H00D 0.99(2) . ?
C00E C00G 1.415(3) . ?
C00E H00E 0.96(2) . ?
C00F C00I 1.391(3) . ?
C00H C00J 1.396(3) . ?
C00H H00H 0.97(2) . ?
C00I C00R 1.392(3) . ?
C00I H00I 0.96(3) . ?
C00J C00P 1.384(3) . ?
C00J H00J 0.92(3) . ?
C00K C00S 1.383(3) . ?
C00K H00K 0.91(3) . ?
C00L C00Q 1.393(3) . ?
C00L H00L 0.96(3) . ?
C00M C00O 1.400(3) . ?
C00M H00M 0.95(2) . ?
C00O H00O 0.97(3) . ?
C00P C00Q 1.387(3) . ?
C00P H00P 0.91(3) . ?
C00Q H00Q 0.97(3) . ?
C00R C00S 1.384(4) . ?
C00R H00R 0.98(3) . ?
C00S H00S 0.90(3) . ?

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
C007 Se01 C00F 97.15(8) . . ?
C005 C003 C00A 119.30(16) . . ?
C006 C003 C005 118.31(16) . . ?
C006 C003 C00A 122.36(16) . . ?
C005 C004 H004 118.2(14) . . ?
C00O C004 C005 121.40(18) . . ?
C00O C004 H004 120.4(14) . . ?
C003 C005 C00C 120.06(16) . . ?
C004 C005 C003 118.95(17) . . ?
C004 C005 C00C 120.85(16) . . ?
C003 C006 H006 119.9(14) . . ?
C00M C006 C003 121.53(17) . . ?
C00M C006 H006 118.5(14) . . ?
C00C C007 Se01 118.86(13) . . ?
C00C C007 C00G 121.82(16) . . ?
C00G C007 Se01 119.31(13) . . ?
C00H C008 C00C 119.84(17) . . ?
C00H C008 C00L 119.14(18) . . ?
C00L C008 C00C 120.90(17) . . ?
C00E C009 C00N 118.81(18) . . ?
C00E C009 H009 120.0(14) . . ?
C00N C009 H009 121.2(14) . . ?
C00B C00A C003 121.27(16) . . ?
C00B C00A C00G 118.99(16) . . ?
C00G C00A C003 119.73(16) . . ?
C00A C00B H00B 120.5(13) . . ?
C00N C00B C00A 119.96(18) . . ?
C00N C00B H00B 119.5(13) . . ?
C005 C00C C008 117.57(16) . . ?
C007 C00C C005 119.65(16) . . ?
C007 C00C C008 122.72(17) . . ?
C00F C00D C00K 119.23(19) . . ?
C00F C00D H00D 119.8(13) . . ?
C00K C00D H00D 121.0(13) . . ?
C009 C00E C00G 121.53(18) . . ?
C009 C00E H00E 118.7(15) . . ?
C00G C00E H00E 119.8(15) . . ?
C00D C00F Se01 121.76(14) . . ?
C00D C00F C00I 120.40(19) . . ?
C00I C00F Se01 117.81(15) . . ?
C00A C00G C007 119.07(16) . . ?
C00A C00G C00E 118.73(16) . . ?
C00E C00G C007 122.20(17) . . ?
C008 C00H C00J 120.54(18) . . ?
C008 C00H H00H 118.7(14) . . ?
C00J C00H H00H 120.8(14) . . ?
C00F C00I C00R 119.8(2) . . ?
C00F C00I H00I 118.4(16) . . ?
C00R C00I H00I 121.9(16) . . ?
C00H C00J H00J 118.6(18) . . ?
C00P C00J C00H 120.10(19) . . ?
C00P C00J H00J 121.2(18) . . ?
C00D C00K H00K 116.9(16) . . ?
C00S C00K C00D 120.6(2) . . ?
C00S C00K H00K 122.5(16) . . ?
C008 C00L H00L 120.1(17) . . ?
C00Q C00L C008 120.10(19) . . ?
C00Q C00L H00L 119.8(17) . . ?
C006 C00M C00O 120.19(18) . . ?
C006 C00M H00M 120.2(14) . . ?
C00O C00M H00M 119.6(14) . . ?
C009 C00N Cl02 118.99(14) . . ?
C00B C00N Cl02 119.06(15) . . ?
C00B C00N C009 121.95(18) . . ?
C004 C00O C00M 119.51(18) . . ?
C004 C00O H00O 120.6(15) . . ?
C00M C00O H00O 119.9(15) . . ?
C00J C00P C00Q 119.73(19) . . ?
C00J C00P H00P 121.2(18) . . ?
C00Q C00P H00P 119.1(18) . . ?
C00L C00Q H00Q 120.9(16) . . ?
C00P C00Q C00L 120.38(19) . . ?
C00P C00Q H00Q 118.7(16) . . ?
C00I C00R H00R 119.9(19) . . ?
C00S C00R C00I 120.1(2) . . ?
C00S C00R H00R 119.9(19) . . ?
C00K C00S C00R 120.0(2) . . ?
C00K C00S H00S 122(2) . . ?
C00R C00S H00S 118(2) . . ?

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
Se01 C007 C00C C005 -175.77(13) . . . . ?
Se01 C007 C00C C008 1.4(2) . . . . ?
Se01 C007 C00G C00A 173.59(12) . . . . ?
Se01 C007 C00G C00E -7.0(2) . . . . ?
Se01 C00F C00I C00R 178.23(16) . . . . ?
C003 C005 C00C C007 2.3(3) . . . . ?
C003 C005 C00C C008 -174.99(16) . . . . ?
C003 C006 C00M C00O 1.9(3) . . . . ?
C003 C00A C00B C00N 177.19(17) . . . . ?
C003 C00A C00G C007 2.0(2) . . . . ?
C003 C00A C00G C00E -177.42(16) . . . . ?
C004 C005 C00C C007 177.94(17) . . . . ?
C004 C005 C00C C008 0.6(3) . . . . ?
C005 C003 C006 C00M 0.8(3) . . . . ?
C005 C003 C00A C00B -175.27(16) . . . . ?
C005 C003 C00A C00G 3.5(2) . . . . ?
C005 C004 C00O C00M -0.7(3) . . . . ?
C006 C003 C005 C004 -3.4(3) . . . . ?
C006 C003 C005 C00C 172.33(16) . . . . ?
C006 C003 C00A C00B 6.8(3) . . . . ?
C006 C003 C00A C00G -174.46(16) . . . . ?
C006 C00M C00O C004 -2.0(3) . . . . ?
C008 C00H C00J C00P -0.1(3) . . . . ?
C008 C00L C00Q C00P 1.0(3) . . . . ?
C009 C00E C00G C007 -179.22(17) . . . . ?
C009 C00E C00G C00A 0.2(3) . . . . ?
C00A C003 C005 C004 178.59(16) . . . . ?
C00A C003 C005 C00C -5.7(3) . . . . ?
C00A C003 C006 C00M 178.76(17) . . . . ?
C00A C00B C00N Cl02 -178.91(14) . . . . ?
C00A C00B C00N C009 0.2(3) . . . . ?
C00B C00A C00G C007 -179.21(16) . . . . ?
C00B C00A C00G C00E 1.4(2) . . . . ?
C00C C007 C00G C00A -5.5(3) . . . . ?
C00C C007 C00G C00E 173.84(17) . . . . ?
C00C C008 C00H C00J 175.85(17) . . . . ?
C00C C008 C00L C00Q -176.24(18) . . . . ?
C00D C00F C00I C00R -0.1(3) . . . . ?
C00D C00K C00S C00R 0.6(3) . . . . ?
C00E C009 C00N Cl02 -179.54(15) . . . . ?
C00E C009 C00N C00B 1.3(3) . . . . ?
C00F C00D C00K C00S 0.0(3) . . . . ?
C00F C00I C00R C00S 0.6(3) . . . . ?
C00G C007 C00C C005 3.4(3) . . . . ?
C00G C007 C00C C008 -179.46(16) . . . . ?
C00G C00A C00B C00N -1.6(3) . . . . ?
C00H C008 C00C C005 -82.3(2) . . . . ?
C00H C008 C00C C007 100.5(2) . . . . ?
C00H C008 C00L C00Q -0.3(3) . . . . ?
C00H C00J C00P C00Q 0.8(3) . . . . ?
C00I C00R C00S C00K -0.9(3) . . . . ?
C00J C00P C00Q C00L -1.2(3) . . . . ?
C00K C00D C00F Se01 -178.46(15) . . . . ?
C00K C00D C00F C00I -0.2(3) . . . . ?
C00L C008 C00C C005 93.6(2) . . . . ?
C00L C008 C00C C007 -83.6(2) . . . . ?
C00L C008 C00H C00J -0.1(3) . . . . ?
C00N C009 C00E C00G -1.5(3) . . . . ?
C00O C004 C005 C003 3.4(3) . . . . ?
C00O C004 C005 C00C -172.27(18) . . . . ?

_olex2_submission_original_sample_id NM-730
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_exp_1124_NM-731
_database_code_depnum_ccdc_archive 'CCDC 2176838'
loop_
_audit_author_name
_audit_author_address
'Tanmay Chatterjee'
;Birla Institute of Technology and Science, Pilani, Hyderabad Campus
India
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        NM-731
_chemical_formula_moiety         'C27 H20 Se'
_chemical_formula_sum            'C27 H20 Se'
_chemical_formula_weight         423.419
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.2182(3)
_cell_length_b                   10.3531(3)
_cell_length_c                   17.3831(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.258(3)
_cell_angle_gamma                90
_cell_volume                     1986.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2670
_cell_measurement_theta_min      4.0480
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             862.989
_exptl_crystal_preparation       DCM,Hexane
_exptl_crystal_recrystallization_method Cubic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.9958
_diffrn_reflns_Laue_measured_fraction_max 0.9515
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10388
_diffrn_reflns_point_group_measured_fraction_full 0.9958
_diffrn_reflns_point_group_measured_fraction_max 0.9515
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         80.04
_diffrn_reflns_theta_min         4.00
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9515
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  88.00   0.50    2.00    --    0.00  37.00  90.00   98
  2  ω     -3.00  23.00   0.50    2.00    --    0.00  77.00  60.00   52
  3  ω    -30.00  -3.00   0.50    2.00    --    0.00  82.00 120.00   54
  4  ω      0.00  59.00   0.50    2.00    --    0.00  57.00-150.00  118
  5  ω    -16.00  86.00   0.50    2.00    --    0.00  37.00 -60.00  204
  6  ω     64.00  89.00   0.50    2.00    --    0.00  77.00  60.00   50
  7  ω     87.00 194.00   0.50    8.00    --  107.20  45.00-120.00  214
  8  ω     38.00 137.00   0.50    8.00    --  107.20 -82.00 -90.00  198
  9  ω     19.00  44.00   0.50    8.00    --  107.20 -77.00  90.00   50
 10  ω    103.00 134.00   0.50    8.00    --  107.20  30.00 -30.00   62
 11  ω    137.00 186.00   0.50    8.00    --  107.20  30.00 -30.00   98
 12  ω     27.00 124.00   0.50    8.00    --  107.20 -61.00  90.00  194
 13  ω     83.00 109.00   0.50    8.00    --  107.20 -45.00 150.00   52
 14  ω     62.00 138.00   0.50    8.00    --  107.20 -77.00  90.00  152
 15  ω     97.00 164.00   0.50    8.00    --  107.20   0.00  60.00  134
 16  ω     21.00  83.00   0.50    8.00    --  107.20   0.00  60.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0527925000
_diffrn_orient_matrix_UB_12      -0.1282024000
_diffrn_orient_matrix_UB_13      -0.0239544000
_diffrn_orient_matrix_UB_21      0.1290188000
_diffrn_orient_matrix_UB_22      0.0505750000
_diffrn_orient_matrix_UB_23      0.0298290000
_diffrn_orient_matrix_UB_31      -0.0043138000
_diffrn_orient_matrix_UB_32      -0.0560621000
_diffrn_orient_matrix_UB_33      0.0816009000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3676
_reflns_number_total             4136
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6378
_refine_diff_density_min         -0.9648
_refine_diff_density_rms         0.0928
_refine_ls_d_res_high            0.7827
_refine_ls_d_res_low             11.0389
_refine_ls_goodness_of_fit_ref   1.0185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.0185
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+1.8040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1256
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C009(H009)
2.b Idealised Me refined as rotating group:
 C00S(H00b,H00l,H00s)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se01 Se 0.84695(2) 0.62308(2) 0.429098(14) 0.02550(13) Uani 1.000000 .
C00A C 0.6700(2) 0.4155(3) 0.42669(15) 0.0306(5) Uani 1.000000 .
H00A H 0.6687(2) 0.4106(3) 0.37197(15) 0.0367(7) Uiso 1.000000 R
C00B C 0.7453(2) 0.5039(2) 0.47195(15) 0.0252(5) Uani 1.000000 .
C00C C 0.6894(2) 0.6770(3) 0.12495(15) 0.0266(5) Uani 1.000000 .
H00C H 0.6499(2) 0.7524(3) 0.13884(15) 0.0319(6) Uiso 1.000000 R
C00D C 0.7476(2) 0.5105(3) 0.55273(15) 0.0289(5) Uani 1.000000 .
H00D H 0.8009(2) 0.5686(3) 0.58422(15) 0.0347(6) Uiso 1.000000 R
C00E C 0.9520(2) 0.1890(3) 0.27567(16) 0.0292(5) Uani 1.000000 .
H00E H 0.9738(2) 0.1028(3) 0.26551(16) 0.0350(6) Uiso 1.000000 R
C00F C 0.9778(2) 0.2373(3) 0.35161(16) 0.0291(5) Uani 1.000000 .
H00F H 1.0219(2) 0.1865(3) 0.39258(16) 0.0349(6) Uiso 1.000000 R
C00G C 0.9392(2) 0.3590(3) 0.36673(15) 0.0265(5) Uani 1.000000 .
H00G H 0.9544(2) 0.3906(3) 0.41886(15) 0.0318(6) Uiso 1.000000 R
C00H C 0.5782(2) 0.7519(3) 0.29626(16) 0.0302(5) Uani 1.000000 .
H00H H 0.5355(2) 0.6723(3) 0.29306(16) 0.0362(7) Uiso 1.000000 R
C00I C 0.5217(3) 0.8648(3) 0.31355(18) 0.0345(6) Uani 1.000000 .
H00I H 0.4403(3) 0.8620(3) 0.32199(18) 0.0414(8) Uiso 1.000000 R
C00J C 0.7512(3) 0.5432(3) 0.02782(15) 0.0324(6) Uani 1.000000 .
H00J H 0.7530(3) 0.5278(3) -0.02583(15) 0.0389(7) Uiso 1.000000 R
C00K C 0.7581(3) 0.8735(2) 0.28687(16) 0.0280(5) Uani 1.000000 .
H00K H 0.8384(3) 0.8771(2) 0.27665(16) 0.0336(7) Uiso 1.000000 R
C00L C 0.8124(2) 0.4586(3) 0.08319(15) 0.0271(5) Uani 1.000000 .
C00M C 0.6875(3) 0.6491(3) 0.04776(15) 0.0310(6) Uani 1.000000 .
H00M H 0.6429(3) 0.7019(3) 0.00812(15) 0.0372(7) Uiso 1.000000 R
C00N C 0.7014(3) 0.9859(3) 0.30502(16) 0.0324(6) Uani 1.000000 .
H00N H 0.7435(3) 1.0659(3) 0.30819(16) 0.0388(7) Uiso 1.000000 R
C00O C 0.5970(3) 0.3345(3) 0.46155(18) 0.0400(7) Uani 1.000000 .
H00O H 0.5467(3) 0.2730(3) 0.43083(18) 0.0480(8) Uiso 1.000000 R
C00P C 0.6711(3) 0.4315(3) 0.58618(17) 0.0357(6) Uani 1.000000 .
H00P H 0.6697(3) 0.4384(3) 0.64051(17) 0.0428(7) Uiso 1.000000 R
C00Q C 0.5825(3) 0.9811(3) 0.31858(16) 0.0347(6) Uani 1.000000 .
H00Q H 0.5437(3) 1.0577(3) 0.33125(16) 0.0416(7) Uiso 1.000000 R
C00R C 0.5972(3) 0.3430(4) 0.54159(19) 0.0414(7) Uani 1.000000 .
H00R H 0.5465(3) 0.2880(4) 0.56534(19) 0.0497(8) Uiso 1.000000 R
C00S C 0.8897(3) 0.3583(3) 0.05260(18) 0.0378(7) Uani 1.000000 .
H00b H 0.9658(10) 0.3476(17) 0.0897(7) 0.0568(10) Uiso 1.000000 GR
H00l H 0.8463(10) 0.2758(7) 0.0463(14) 0.0568(10) Uiso 1.000000 GR
H00s H 0.9073(19) 0.3863(12) 0.0019(7) 0.0568(10) Uiso 1.000000 GR
C002 C 0.8606(2) 0.3938(2) 0.22753(14) 0.0214(5) Uani 1.000000 .
C003 C 0.7498(2) 0.5946(2) 0.18407(14) 0.0215(5) Uani 1.000000 .
C004 C 0.7588(2) 0.6332(2) 0.26537(14) 0.0218(5) Uani 1.000000 .
C005 C 0.8249(2) 0.5605(2) 0.32313(13) 0.0216(5) Uani 1.000000 .
C006 C 0.8071(2) 0.4798(2) 0.16409(14) 0.0223(5) Uani 1.000000 .
C007 C 0.8772(2) 0.4382(2) 0.30623(14) 0.0227(5) Uani 1.000000 .
C008 C 0.6977(2) 0.7551(2) 0.28356(14) 0.0230(5) Uani 1.000000 .
C009 C 0.8951(2) 0.2650(2) 0.21538(16) 0.0264(5) Uani 1.000000 .
H009 H 0.8784(2) 0.2301(2) 0.16404(16) 0.0316(6) Uiso 1.000000 R


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 C00B 1.918(3) . ?
Se01 C005 1.927(2) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.390(4) . ?
C00A C00O 1.385(4) . ?
C00B C00D 1.402(3) . ?
C00C H00C 0.9500 . ?
C00C C00M 1.369(4) . ?
C00C C003 1.412(3) . ?
C00D H00D 0.9500 . ?
C00D C00P 1.385(4) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.393(4) . ?
C00E C009 1.374(4) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.372(4) . ?
C00G H00G 0.9500 . ?
C00G C007 1.415(3) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.388(4) . ?
C00H C008 1.398(4) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.379(4) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.389(4) . ?
C00J C00M 1.386(4) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.389(4) . ?
C00K C008 1.396(3) . ?
C00L C00S 1.510(4) . ?
C00L C006 1.435(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.396(4) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.394(4) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.378(5) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00b 0.9800 . ?
C00S H00l 0.9800 . ?
C00S H00s 0.9800 . ?
C002 C006 1.460(3) . ?
C002 C007 1.424(3) . ?
C002 C009 1.414(3) . ?
C003 C004 1.455(3) . ?
C003 C006 1.424(3) . ?
C004 C005 1.364(3) . ?
C004 C008 1.497(3) . ?
C005 C007 1.448(3) . ?
C009 H009 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C005 Se01 C00B 99.84(10) . . ?
C00B C00A H00A 120.07(15) . . ?
C00O C00A H00A 120.07(17) . . ?
C00O C00A C00B 119.9(3) . . ?
C00A C00B Se01 123.16(19) . . ?
C00D C00B Se01 116.85(19) . . ?
C00D C00B C00A 120.0(2) . . ?
C00M C00C H00C 119.76(16) . . ?
C003 C00C H00C 119.76(14) . . ?
C003 C00C C00M 120.5(2) . . ?
H00D C00D C00B 120.34(15) . . ?
C00P C00D C00B 119.3(3) . . ?
C00P C00D H00D 120.34(17) . . ?
C00F C00E H00E 119.76(15) . . ?
C009 C00E H00E 119.76(16) . . ?
C009 C00E C00F 120.5(2) . . ?
H00F C00F C00E 120.28(15) . . ?
C00G C00F C00E 119.4(2) . . ?
C00G C00F H00F 120.28(16) . . ?
H00G C00G C00F 119.34(16) . . ?
C007 C00G C00F 121.3(2) . . ?
C007 C00G H00G 119.34(15) . . ?
C00I C00H H00H 119.92(17) . . ?
C008 C00H H00H 119.92(15) . . ?
C008 C00H C00I 120.2(3) . . ?
H00I C00I C00H 119.72(17) . . ?
C00Q C00I C00H 120.6(3) . . ?
C00Q C00I H00I 119.72(16) . . ?
C00L C00J H00J 118.70(15) . . ?
C00M C00J H00J 118.70(15) . . ?
C00M C00J C00L 122.6(2) . . ?
C00N C00K H00K 119.79(16) . . ?
C008 C00K H00K 119.79(15) . . ?
C008 C00K C00N 120.4(3) . . ?
C00S C00L C00J 115.7(2) . . ?
C006 C00L C00J 118.8(2) . . ?
C006 C00L C00S 125.2(2) . . ?
C00J C00M C00C 119.6(2) . . ?
H00M C00M C00C 120.21(16) . . ?
H00M C00M C00J 120.21(15) . . ?
H00N C00N C00K 120.07(16) . . ?
C00Q C00N C00K 119.9(3) . . ?
C00Q C00N H00N 120.07(16) . . ?
H00O C00O C00A 119.91(17) . . ?
C00R C00O C00A 120.2(3) . . ?
C00R C00O H00O 119.91(18) . . ?
H00P C00P C00D 119.61(17) . . ?
C00R C00P C00D 120.8(3) . . ?
C00R C00P H00P 119.61(17) . . ?
C00N C00Q C00I 119.9(2) . . ?
H00Q C00Q C00I 120.07(16) . . ?
H00Q C00Q C00N 120.07(16) . . ?
C00P C00R C00O 119.8(3) . . ?
H00R C00R C00O 120.10(18) . . ?
H00R C00R C00P 120.10(17) . . ?
H00b C00S C00L 109.5 . . ?
H00l C00S C00L 109.5 . . ?
H00l C00S H00b 109.5 . . ?
H00s C00S C00L 109.5 . . ?
H00s C00S H00b 109.5 . . ?
H00s C00S H00l 109.5 . . ?
C007 C002 C006 119.6(2) . . ?
C009 C002 C006 123.2(2) . . ?
C009 C002 C007 117.1(2) . . ?
C004 C003 C00C 118.9(2) . . ?
C006 C003 C00C 120.4(2) . . ?
C006 C003 C004 120.7(2) . . ?
C005 C004 C003 119.9(2) . . ?
C008 C004 C003 118.8(2) . . ?
C008 C004 C005 121.3(2) . . ?
C004 C005 Se01 118.60(18) . . ?
C007 C005 Se01 120.03(17) . . ?
C007 C005 C004 121.4(2) . . ?
C002 C006 C00L 124.3(2) . . ?
C003 C006 C00L 117.8(2) . . ?
C003 C006 C002 117.9(2) . . ?
C002 C007 C00G 119.3(2) . . ?
C005 C007 C00G 121.3(2) . . ?
C005 C007 C002 119.3(2) . . ?
C00K C008 C00H 119.1(2) . . ?
C004 C008 C00H 120.1(2) . . ?
C004 C008 C00K 120.8(2) . . ?
C002 C009 C00E 121.9(2) . . ?
H009 C009 C00E 119.05(16) . . ?
H009 C009 C002 119.05(15) . . ?

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
Se01 C00B C00A C00O -178.5(3) . . . . ?
Se01 C00B C00D C00P 176.6(2) . . . . ?
Se01 C005 C004 C003 174.37(17) . . . . ?
Se01 C005 C004 C008 -3.7(2) . . . . ?
Se01 C005 C007 C00G 3.6(2) . . . . ?
Se01 C005 C007 C002 -179.61(17) . . . . ?
C00A C00B C00D C00P -2.3(3) . . . . ?
C00A C00O C00R C00P -0.6(4) . . . . ?
C00B C00D C00P C00R 2.8(3) . . . . ?
C00C C00M C00J C00L 3.6(3) . . . . ?
C00C C003 C004 C005 -174.7(2) . . . . ?
C00C C003 C004 C008 3.4(3) . . . . ?
C00C C003 C006 C00L 6.5(3) . . . . ?
C00C C003 C006 C002 -175.7(2) . . . . ?
C00D C00P C00R C00O -1.4(4) . . . . ?
C00E C00F C00G C007 -2.2(3) . . . . ?
C00E C009 C002 C006 175.9(2) . . . . ?
C00E C009 C002 C007 -5.6(3) . . . . ?
C00F C00G C007 C002 -3.6(3) . . . . ?
C00F C00G C007 C005 173.2(2) . . . . ?
C00G C007 C002 C006 -174.1(2) . . . . ?
C00G C007 C002 C009 7.4(3) . . . . ?
C00G C007 C005 C004 -175.9(2) . . . . ?
C00H C00I C00Q C00N 1.0(3) . . . . ?
C00H C008 C00K C00N 2.0(3) . . . . ?
C00H C008 C004 C003 90.2(3) . . . . ?
C00H C008 C004 C005 -91.7(3) . . . . ?
C00I C00Q C00N C00K -0.3(3) . . . . ?
C00J C00L C006 C002 175.9(2) . . . . ?
C00J C00L C006 C003 -6.5(3) . . . . ?
C00K C008 C004 C003 -88.8(3) . . . . ?
C00K C008 C004 C005 89.4(3) . . . . ?
C00L C006 C002 C007 164.4(2) . . . . ?
C00L C006 C002 C009 -17.2(3) . . . . ?
C00L C006 C003 C004 -169.6(2) . . . . ?
C002 C006 C003 C004 8.2(3) . . . . ?
C002 C007 C005 C004 0.9(3) . . . . ?
C003 C004 C005 C007 -6.1(3) . . . . ?


_olex2_submission_original_sample_id NM-731
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.557
