# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1(S)
_database_code_depnum_ccdc_archive 'CCDC 2089490'
loop_
_audit_author_name
_audit_author_address
'Yu Hai'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C13 H10 O S'
_chemical_formula_sum            'C13 H10 O S'
_chemical_formula_weight         214.29
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.015(4)
_cell_length_b                   17.042(8)
_cell_length_c                   8.046(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.110(8)
_cell_angle_gamma                90
_cell_volume                     1094.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3097
_cell_measurement_theta_min      2.3903
_cell_measurement_theta_max      27.4430

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.3003
_exptl_crystal_F_000             448.6773

_diffrn_ambient_temperature      293.1500
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8540
_diffrn_reflns_theta_full        27.4452
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.81
_diffrn_measured_fraction_theta_full 0.9876
_diffrn_measured_fraction_theta_max 0.9876
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -10
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -6
_reflns_number_gt                1907
_reflns_number_total             2475
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.3267
_refine_diff_density_min         -0.2992
_refine_diff_density_rms         0.0484
_refine_ls_d_res_high            0.7710
_refine_ls_d_res_low             7.2521
_refine_ls_goodness_of_fit_ref   0.9795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      0.9795
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1228
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C8(H8), C7(H7), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2),
 C1(H1)
;
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
S1 S 0.04640(5) 0.10478(2) 0.66790(5) 0.05382(18) Uani 1.000000 .
C13 C 0.3742(2) 0.10348(9) 0.5765(2) 0.0528(4) Uani 1.000000 .
H13 H 0.3961(2) 0.06421(9) 0.6557(2) 0.0633(5) Uiso 1.000000 R
C12 C 0.21197(18) 0.13450(8) 0.54994(18) 0.0451(3) Uani 1.000000 .
C11 C 0.15018(18) 0.04107(9) 0.81951(19) 0.0487(4) Uani 1.000000 .
C10 C 0.18257(19) 0.19211(8) 0.42480(19) 0.0498(4) Uani 1.000000 .
O1 O -0.10979(16) 0.21415(7) 0.44399(18) 0.0721(4) Uani 1.000000 .
C9 C 0.3145(2) 0.21776(10) 0.3363(2) 0.0629(5) Uani 1.000000 .
H9 H 0.2941(2) 0.25585(10) 0.2542(2) 0.0754(5) Uiso 1.000000 R
C8 C 0.5019(2) 0.13028(11) 0.4870(2) 0.0637(4) Uani 1.000000 .
H8 H 0.6086(2) 0.10909(11) 0.5075(2) 0.0764(5) Uiso 1.000000 R
C7 C 0.2211(2) 0.07062(11) 0.9694(2) 0.0656(5) Uani 1.000000 .
H7 H 0.2228(2) 0.12446(11) 0.9882(2) 0.0787(6) Uiso 1.000000 R
C6 C 0.4734(2) 0.18818(11) 0.3673(2) 0.0685(5) Uani 1.000000 .
H6 H 0.5605(2) 0.20671(11) 0.3089(2) 0.0822(6) Uiso 1.000000 R
C5 C 0.0174(2) 0.22799(9) 0.3817(2) 0.0631(5) Uani 1.000000 .
H5 H 0.0109(2) 0.26534(9) 0.2971(2) 0.0758(5) Uiso 1.000000 R
C4 C 0.1498(2) -0.03927(10) 0.7922(2) 0.0620(4) Uani 1.000000 .
H4 H 0.1032(2) -0.05960(10) 0.6912(2) 0.0744(5) Uiso 1.000000 R
C3 C 0.2876(2) -0.05948(12) 1.0642(2) 0.0684(5) Uani 1.000000 .
H3 H 0.3330(2) -0.09324(12) 1.1471(2) 0.0821(6) Uiso 1.000000 R
C2 C 0.2191(3) -0.08924(11) 0.9158(3) 0.0706(5) Uani 1.000000 .
H2 H 0.2189(3) -0.14313(11) 0.8977(3) 0.0847(6) Uiso 1.000000 R
C1 C 0.2897(3) 0.02000(13) 1.0914(2) 0.0756(6) Uani 1.000000 .
H1 H 0.3374(3) 0.03994(13) 1.1922(2) 0.0907(7) 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
S1 C12 1.7727(17) . ?
S1 C11 1.7827(16) . ?
C13 C12 1.402(2) . ?
C13 C8 1.381(2) . ?
C12 C10 1.411(2) . ?
C11 C7 1.382(2) . ?
C11 C4 1.387(2) . ?
C10 C9 1.396(2) . ?
C10 C5 1.472(2) . ?
O1 C5 1.199(2) . ?
C9 C6 1.372(3) . ?
C8 C6 1.384(3) . ?
C7 C1 1.383(3) . ?
C4 C2 1.388(2) . ?
C3 C2 1.367(3) . ?
C3 C1 1.372(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
C11 S1 C12 102.39(7) . . ?
C8 C13 C12 121.06(16) . . ?
C13 C12 S1 122.59(12) . . ?
C10 C12 S1 119.70(11) . . ?
C10 C12 C13 117.71(14) . . ?
C7 C11 S1 120.39(12) . . ?
C4 C11 S1 119.90(12) . . ?
C4 C11 C7 119.56(15) . . ?
C9 C10 C12 119.73(15) . . ?
C5 C10 C12 123.16(14) . . ?
C5 C10 C9 117.12(15) . . ?
C6 C9 C10 121.67(16) . . ?
C6 C8 C13 121.03(16) . . ?
C1 C7 C11 119.91(16) . . ?
C8 C6 C9 118.77(16) . . ?
O1 C5 C10 126.89(16) . . ?
C2 C4 C11 119.80(16) . . ?
C1 C3 C2 120.25(16) . . ?
C3 C2 C4 120.19(17) . . ?
C3 C1 C7 120.29(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2(teme)
_database_code_depnum_ccdc_archive 'CCDC 2116922'
loop_
_audit_author_name
_audit_author_address
'Shuaipeng Jia'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2022-05-25 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 H15 N2 O0.25 Te'
_chemical_formula_weight         354.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te 0.0584 5.0452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.2107(3)
_cell_length_b                   8.7638(3)
_cell_length_c                   14.2971(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.914(3)
_cell_angle_gamma                90
_cell_volume                     1397.19(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8350
_cell_measurement_theta_min      5.1380
_cell_measurement_theta_max      60.3180

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.428
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10994
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.154
_diffrn_reflns_theta_max         60.469
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3117
_reflns_number_gt                2834
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3117
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
Te17 Te 0.12002(2) 0.34665(2) 0.47309(2) 0.04341(12) Uani 1 1 d . . . . .
O15 O 0.5592(2) 0.8581(2) 0.76247(17) 0.0562(6) Uani 1 1 d . . . . .
N8 N 0.3231(2) 0.3473(2) 0.60662(18) 0.0444(6) Uani 1 1 d . . . . .
C9 C 0.3914(2) 0.4690(3) 0.64956(18) 0.0400(5) Uani 1 1 d . . . . .
C13 C 0.5644(3) 0.6349(3) 0.6618(2) 0.0448(6) Uani 1 1 d . . . . .
H13 H 0.639630 0.659596 0.644175 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5108(2) 0.7257(3) 0.72489(18) 0.0415(6) Uani 1 1 d . . . . .
C6 C 0.1923(2) 0.1245(3) 0.48862(18) 0.0383(5) Uani 1 1 d . . . . .
C14 C 0.5043(2) 0.5070(3) 0.62549(19) 0.0445(6) Uani 1 1 d . . . . .
H14 H 0.540413 0.444844 0.583850 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3699(2) 0.2198(3) 0.59244(19) 0.0451(6) Uani 1 1 d . . . . .
H7 H 0.449540 0.203017 0.615149 0.054 Uiso 1 1 calc R U . . .
C1 C 0.3032(2) 0.0980(3) 0.54170(18) 0.0423(6) Uani 1 1 d . . . . .
C11 C 0.3990(3) 0.6873(4) 0.7514(2) 0.0474(6) Uani 1 1 d . . . . .
H11 H 0.364571 0.746640 0.795324 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3391(2) 0.5618(3) 0.71277(19) 0.0458(6) Uani 1 1 d . . . . .
H10 H 0.262902 0.538792 0.729081 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1325(3) -0.0005(4) 0.4446(2) 0.0484(6) Uani 1 1 d . . . . .
H5 H 0.058676 0.013962 0.409674 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0091(3) 0.2925(5) 0.3569(3) 0.0658(8) Uani 1 1 d . . . . .
H18A H 0.029773 0.239726 0.309566 0.099 Uiso 1 1 calc R U . . .
H18B H -0.044595 0.384855 0.330847 0.099 Uiso 1 1 calc R U . . .
H18C H -0.070451 0.228494 0.378053 0.099 Uiso 1 1 calc R U . . .
C3 C 0.2903(4) -0.1696(3) 0.5030(3) 0.0616(9) Uani 1 1 d . . . . .
H3 H 0.322689 -0.267370 0.507748 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1814(4) -0.1442(3) 0.4522(3) 0.0579(8) Uani 1 1 d . . . . .
H4 H 0.139979 -0.225718 0.422500 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3507(3) -0.0493(3) 0.5467(2) 0.0563(7) Uani 1 1 d . . . . .
H2 H 0.424992 -0.065990 0.580370 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6719(3) 0.9047(5) 0.7358(3) 0.0746(10) Uani 1 1 d . . . . .
H16A H 0.667003 0.914224 0.668672 0.112 Uiso 1 1 calc R U . . .
H16B H 0.731569 0.830041 0.756498 0.112 Uiso 1 1 calc R U . . .
H16C H 0.693510 1.001320 0.764330 0.112 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
Te17 C6 2.112(3) . ?
Te17 C18 2.142(3) . ?
O15 C12 1.367(3) . ?
O15 C16 1.416(4) . ?
N8 C7 1.260(3) . ?
N8 C9 1.416(3) . ?
C9 C14 1.385(4) . ?
C9 C10 1.390(3) . ?
C13 C14 1.381(4) . ?
C13 C12 1.386(4) . ?
C12 C11 1.387(4) . ?
C6 C5 1.400(4) . ?
C6 C1 1.407(4) . ?
C7 C1 1.453(4) . ?
C1 C2 1.395(4) . ?
C11 C10 1.375(4) . ?
C5 C4 1.373(4) . ?
C3 C2 1.368(5) . ?
C3 C4 1.374(6) . ?

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
C6 Te17 C18 95.66(14) . . ?
C12 O15 C16 117.9(2) . . ?
C7 N8 C9 121.5(3) . . ?
C14 C9 C10 118.6(2) . . ?
C14 C9 N8 122.7(2) . . ?
C10 C9 N8 118.5(2) . . ?
C14 C13 C12 118.9(3) . . ?
O15 C12 C13 124.2(2) . . ?
O15 C12 C11 115.6(2) . . ?
C13 C12 C11 120.2(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 Te17 120.9(2) . . ?
C1 C6 Te17 121.2(2) . . ?
C13 C14 C9 121.6(2) . . ?
N8 C7 C1 122.1(3) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 C7 118.7(3) . . ?
C6 C1 C7 121.9(3) . . ?
C10 C11 C12 120.2(3) . . ?
C11 C10 C9 120.5(2) . . ?
C4 C5 C6 120.9(3) . . ?
C2 C3 C4 119.2(3) . . ?
C5 C4 C3 121.1(3) . . ?
C3 C2 C1 121.4(3) . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_2(Se)
_database_code_depnum_ccdc_archive 'CCDC 2089492'
loop_
_audit_author_name
_audit_author_address
'Yu Hai'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 N2 O2 Se2'
_chemical_formula_weight         732.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.1003 0.9235 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   11.8368(4)
_cell_length_b                   9.8198(3)
_cell_length_c                   15.8087(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.663(4)
_cell_angle_gamma                90
_cell_volume                     1719.32(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9616
_cell_measurement_theta_min      2.6080
_cell_measurement_theta_max      59.8150

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.031
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14187
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         60.653
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             6832
_reflns_number_gt                5532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.805

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)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     SHELXL
_refine_ls_extinction_coef       0.0080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6832
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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
Se7 Se 0.59994(5) 0.52264(8) 0.72793(4) 0.0601(2) Uani 1 1 d . . . . .
Se30 Se 0.45092(6) 0.44964(8) 0.03431(4) 0.0655(2) Uani 1 1 d . . . . .
O22 O 0.0672(4) 0.6014(6) 0.2793(3) 0.0725(13) Uani 1 1 d . . . . .
O45 O 0.9736(4) 0.3812(7) 0.4826(3) 0.0799(16) Uani 1 1 d . . . . .
N15 N 0.5215(5) 0.5773(6) 0.5466(3) 0.0597(13) Uani 1 1 d . . . . .
N38 N 0.5201(4) 0.4348(7) 0.2183(3) 0.0609(12) Uani 1 1 d . . . . .
C24 C 0.3037(5) 0.4337(7) 0.0581(4) 0.0538(12) Uani 1 1 d . . . . .
C20 C 0.2703(6) 0.6966(7) 0.3429(4) 0.0601(15) Uani 1 1 d . . . . .
H20 H 0.2530 0.7658 0.3000 0.072 Uiso 1 1 calc R U . . .
C39 C 0.6292(5) 0.4229(7) 0.2917(3) 0.0531(13) Uani 1 1 d . . . . .
C21 C 0.3848(6) 0.6880(7) 0.4091(4) 0.0585(14) Uani 1 1 d . . . . .
H21 H 0.4437 0.7513 0.4101 0.070 Uiso 1 1 calc R U . . .
C42 C 0.8577(5) 0.3919(7) 0.4223(4) 0.0564(14) Uani 1 1 d . . . . .
C19 C 0.1832(5) 0.6036(7) 0.3406(4) 0.0563(14) Uani 1 1 d . . . . .
C1 C 0.7433(5) 0.5690(7) 0.7031(4) 0.0562(14) Uani 1 1 d . . . . .
C29 C 0.1919(5) 0.4272(9) -0.0112(4) 0.0646(16) Uani 1 1 d . . . . .
H29 H 0.1878 0.4342 -0.0709 0.078 Uiso 1 1 calc R U . . .
C44 C 0.6449(5) 0.3490(7) 0.3703(4) 0.0582(14) Uani 1 1 d . . . . .
H44 H 0.5785 0.3092 0.3788 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3071(5) 0.4237(7) 0.1486(4) 0.0564(14) Uani 1 1 d . . . . .
C16 C 0.4113(5) 0.5868(7) 0.4731(4) 0.0549(13) Uani 1 1 d . . . . .
C40 C 0.7301(6) 0.4790(8) 0.2800(4) 0.0655(18) Uani 1 1 d . . . . .
H40 H 0.7213 0.5260 0.2270 0.079 Uiso 1 1 calc R U . . .
C37 C 0.4189(5) 0.4222(7) 0.2265(4) 0.0598(15) Uani 1 1 d . . . . .
H37 H 0.4153 0.4116 0.2840 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7585(5) 0.3345(8) 0.4357(4) 0.0608(15) Uani 1 1 d . . . . .
H43 H 0.7682 0.2863 0.4885 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6215(6) 0.6021(7) 0.5374(4) 0.0608(15) Uani 1 1 d . . . . .
H14 H 0.6224 0.6221 0.4801 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6729(5) 0.4759(7) 0.8549(4) 0.0565(14) Uani 1 1 d . . . . .
C6 C 0.8553(6) 0.5751(8) 0.7717(5) 0.0679(17) Uani 1 1 d . . . . .
H6 H 0.8615 0.5576 0.8310 0.081 Uiso 1 1 calc R U . . .
C23 C 0.0350(7) 0.7051(10) 0.2101(5) 0.089(2) Uani 1 1 d . . . . .
H23A H -0.0468 0.6914 0.1703 0.133 Uiso 1 1 calc R U . . .
H23B H 0.0880 0.6996 0.1762 0.133 Uiso 1 1 calc R U . . .
H23C H 0.0424 0.7933 0.2378 0.133 Uiso 1 1 calc R U . . .
C31 C 0.3838(5) 0.4591(8) -0.0962(4) 0.0603(15) Uani 1 1 d . . . . .
C41 C 0.8428(5) 0.4666(8) 0.3451(4) 0.0648(16) Uani 1 1 d . . . . .
H41 H 0.9089 0.5084 0.3372 0.078 Uiso 1 1 calc R U . . .
C28 C 0.0872(6) 0.4105(9) 0.0067(5) 0.074(2) Uani 1 1 d . . . . .
H28 H 0.0135 0.4068 -0.0409 0.089 Uiso 1 1 calc R U . . .
C9 C 0.7024(7) 0.3442(8) 0.8815(5) 0.0676(17) Uani 1 1 d . . . . .
H9 H 0.6913 0.2767 0.8380 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3220(5) 0.4928(7) 0.4709(4) 0.0628(16) Uani 1 1 d . . . . .
H17 H 0.3386 0.4253 0.5149 0.075 Uiso 1 1 calc R U . . .
C2 C 0.7356(5) 0.6002(7) 0.6140(4) 0.0577(14) Uani 1 1 d . . . . .
C36 C 0.3453(7) 0.5817(9) -0.1387(5) 0.0702(19) Uani 1 1 d . . . . .
H36 H 0.3506 0.6602 -0.1046 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2097(6) 0.4990(8) 0.4044(4) 0.0649(17) Uani 1 1 d . . . . .
H18 H 0.1516 0.4338 0.4020 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9502(6) 0.6364(9) 0.6662(6) 0.080(2) Uani 1 1 d . . . . .
H4 H 1.0193 0.6591 0.6543 0.096 Uiso 1 1 calc R U . . .
C12 C 0.7310(7) 0.5399(9) 1.0106(5) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.7400 0.6062 1.0545 0.092 Uiso 1 1 calc R U . . .
C5 C 0.9575(6) 0.6066(9) 0.7531(5) 0.077(2) Uani 1 1 d . . . . .
H5 H 1.0322 0.6078 0.7997 0.092 Uiso 1 1 calc R U . . .
C26 C 0.1992(6) 0.4040(8) 0.1640(5) 0.0688(18) Uani 1 1 d . . . . .
H26 H 0.2014 0.3940 0.2230 0.083 Uiso 1 1 calc R U . . .
C35 C 0.2986(8) 0.5883(11) -0.2321(5) 0.086(2) Uani 1 1 d . . . . .
H35 H 0.2712 0.6711 -0.2605 0.103 Uiso 1 1 calc R U . . .
C10 C 0.7483(7) 0.3101(9) 0.9718(5) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.7700 0.2205 0.9891 0.094 Uiso 1 1 calc R U . . .
C3 C 0.8410(6) 0.6325(9) 0.5979(5) 0.0714(18) Uani 1 1 d . . . . .
H3 H 0.8366 0.6518 0.5393 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7618(6) 0.4083(9) 1.0358(5) 0.0720(19) Uani 1 1 d . . . . .
H11 H 0.7922 0.3854 1.0968 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2924(8) 0.4760(12) -0.2824(5) 0.091(3) Uani 1 1 d . . . . .
H34 H 0.2618 0.4821 -0.3451 0.109 Uiso 1 1 calc R U . . .
C32 C 0.3779(8) 0.3442(9) -0.1476(6) 0.083(2) Uani 1 1 d . . . . .
H32 H 0.4051 0.2609 -0.1199 0.100 Uiso 1 1 calc R U . . .
C27 C 0.0905(6) 0.3991(10) 0.0946(5) 0.084(2) Uani 1 1 d . . . . .
H27 H 0.0194 0.3882 0.1065 0.101 Uiso 1 1 calc R U . . .
C33 C 0.3305(9) 0.3542(12) -0.2423(6) 0.099(3) Uani 1 1 d . . . . .
H33 H 0.3252 0.2770 -0.2775 0.119 Uiso 1 1 calc R U . . .
C46 C 0.9931(7) 0.2968(11) 0.5590(5) 0.093(3) Uani 1 1 d . . . . .
H46A H 0.9642 0.2066 0.5395 0.139 Uiso 1 1 calc R U . . .
H46B H 0.9505 0.3331 0.5956 0.139 Uiso 1 1 calc R U . . .
H46C H 1.0779 0.2933 0.5939 0.139 Uiso 1 1 calc R U . . .
C13 C 0.6863(8) 0.5753(8) 0.9202(5) 0.0735(19) Uani 1 1 d . . . . .
H13 H 0.6653 0.6651 0.9032 0.088 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
Se7 C1 1.927(6) . ?
Se7 C8 1.940(6) . ?
Se30 C24 1.914(6) . ?
Se30 C31 1.934(6) . ?
O22 C19 1.373(7) . ?
O22 C23 1.444(9) . ?
O45 C42 1.370(7) . ?
O45 C46 1.415(10) . ?
N15 C14 1.266(8) . ?
N15 C16 1.410(8) . ?
N38 C37 1.256(7) . ?
N38 C39 1.403(7) . ?
C24 C29 1.391(7) . ?
C24 C25 1.420(8) . ?
C20 C19 1.369(9) . ?
C20 C21 1.392(8) . ?
C20 H20 0.9300 . ?
C39 C40 1.385(8) . ?
C39 C44 1.393(8) . ?
C21 C16 1.373(9) . ?
C21 H21 0.9300 . ?
C42 C41 1.382(9) . ?
C42 C43 1.385(8) . ?
C19 C18 1.396(9) . ?
C1 C6 1.386(9) . ?
C1 C2 1.412(8) . ?
C29 C28 1.375(9) . ?
C29 H29 0.9300 . ?
C44 C43 1.385(8) . ?
C44 H44 0.9300 . ?
C25 C26 1.394(8) . ?
C25 C37 1.455(8) . ?
C16 C17 1.394(9) . ?
C40 C41 1.372(8) . ?
C40 H40 0.9300 . ?
C37 H37 0.9300 . ?
C43 H43 0.9300 . ?
C14 C2 1.462(9) . ?
C14 H14 0.9300 . ?
C8 C9 1.366(10) . ?
C8 C13 1.388(9) . ?
C6 C5 1.377(10) . ?
C6 H6 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 C36 1.375(11) . ?
C31 C32 1.379(11) . ?
C41 H41 0.9300 . ?
C28 C27 1.381(10) . ?
C28 H28 0.9300 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9300 . ?
C17 C18 1.375(9) . ?
C17 H17 0.9300 . ?
C2 C3 1.396(9) . ?
C36 C35 1.384(10) . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C4 C3 1.361(10) . ?
C4 C5 1.377(11) . ?
C4 H4 0.9300 . ?
C12 C11 1.363(12) . ?
C12 C13 1.382(10) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C26 C27 1.366(9) . ?
C26 H26 0.9300 . ?
C35 C34 1.346(14) . ?
C35 H35 0.9300 . ?
C10 C11 1.366(12) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C34 C33 1.354(15) . ?
C34 H34 0.9300 . ?
C32 C33 1.404(12) . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C13 H13 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
C1 Se7 C8 99.4(2) . . ?
C24 Se30 C31 98.9(2) . . ?
C19 O22 C23 117.1(5) . . ?
C42 O45 C46 117.4(6) . . ?
C14 N15 C16 121.5(5) . . ?
C37 N38 C39 122.7(5) . . ?
C29 C24 C25 118.1(5) . . ?
C29 C24 Se30 121.8(4) . . ?
C25 C24 Se30 120.0(4) . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C40 C39 C44 118.4(5) . . ?
C40 C39 N38 116.3(5) . . ?
C44 C39 N38 125.1(5) . . ?
C16 C21 C20 120.5(6) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O45 C42 C41 116.1(5) . . ?
O45 C42 C43 123.8(6) . . ?
C41 C42 C43 120.0(5) . . ?
C20 C19 O22 125.8(6) . . ?
C20 C19 C18 119.8(6) . . ?
O22 C19 C18 114.4(6) . . ?
C6 C1 C2 118.6(6) . . ?
C6 C1 Se7 121.3(5) . . ?
C2 C1 Se7 120.2(4) . . ?
C28 C29 C24 121.3(6) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C43 C44 C39 120.6(6) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C26 C25 C24 118.9(5) . . ?
C26 C25 C37 117.8(6) . . ?
C24 C25 C37 123.2(5) . . ?
C21 C16 C17 119.1(5) . . ?
C21 C16 N15 124.0(6) . . ?
C17 C16 N15 116.7(6) . . ?
C41 C40 C39 121.4(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
N38 C37 C25 121.8(5) . . ?
N38 C37 H37 119.1 . . ?
C25 C37 H37 119.1 . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
N15 C14 C2 122.0(6) . . ?
N15 C14 H14 119.0 . . ?
C2 C14 H14 119.0 . . ?
C9 C8 C13 119.2(6) . . ?
C9 C8 Se7 120.9(5) . . ?
C13 C8 Se7 119.7(5) . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C31 C32 119.3(6) . . ?
C36 C31 Se30 120.3(6) . . ?
C32 C31 Se30 120.4(6) . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C29 C28 C27 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C8 C9 C10 120.9(7) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 C14 118.0(6) . . ?
C1 C2 C14 123.0(5) . . ?
C31 C36 C35 120.1(8) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C34 C35 C36 120.7(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C31 C32 C33 119.2(8) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C12 C13 C8 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?

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
C37 N38 C39 C40 -160.8(7) . . . . ?
C37 N38 C39 C44 25.6(11) . . . . ?
C19 C20 C21 C16 -0.3(10) . . . . ?
C46 O45 C42 C41 -175.3(8) . . . . ?
C46 O45 C42 C43 5.6(11) . . . . ?
C21 C20 C19 O22 179.7(6) . . . . ?
C21 C20 C19 C18 -0.7(10) . . . . ?
C23 O22 C19 C20 1.1(10) . . . . ?
C23 O22 C19 C18 -178.6(7) . . . . ?
C25 C24 C29 C28 -0.5(11) . . . . ?
Se30 C24 C29 C28 177.5(7) . . . . ?
C40 C39 C44 C43 1.2(10) . . . . ?
N38 C39 C44 C43 174.7(7) . . . . ?
C29 C24 C25 C26 1.7(10) . . . . ?
Se30 C24 C25 C26 -176.3(6) . . . . ?
C29 C24 C25 C37 176.8(7) . . . . ?
Se30 C24 C25 C37 -1.2(9) . . . . ?
C20 C21 C16 C17 -0.1(9) . . . . ?
C20 C21 C16 N15 -174.7(6) . . . . ?
C14 N15 C16 C21 -40.7(10) . . . . ?
C14 N15 C16 C17 144.6(7) . . . . ?
C44 C39 C40 C41 -2.1(10) . . . . ?
N38 C39 C40 C41 -176.2(7) . . . . ?
C39 N38 C37 C25 -174.8(6) . . . . ?
C26 C25 C37 N38 177.7(8) . . . . ?
C24 C25 C37 N38 2.6(11) . . . . ?
O45 C42 C43 C44 -179.1(6) . . . . ?
C41 C42 C43 C44 1.8(10) . . . . ?
C39 C44 C43 C42 -1.1(10) . . . . ?
C16 N15 C14 C2 176.4(6) . . . . ?
C2 C1 C6 C5 -2.1(11) . . . . ?
Se7 C1 C6 C5 179.2(6) . . . . ?
C39 C40 C41 C42 2.8(11) . . . . ?
O45 C42 C41 C40 178.1(7) . . . . ?
C43 C42 C41 C40 -2.7(11) . . . . ?
C24 C29 C28 C27 -0.3(13) . . . . ?
C13 C8 C9 C10 -2.0(11) . . . . ?
Se7 C8 C9 C10 -176.6(6) . . . . ?
C21 C16 C17 C18 1.6(10) . . . . ?
N15 C16 C17 C18 176.5(6) . . . . ?
C6 C1 C2 C3 1.7(10) . . . . ?
Se7 C1 C2 C3 -179.6(5) . . . . ?
C6 C1 C2 C14 -177.6(6) . . . . ?
Se7 C1 C2 C14 1.2(9) . . . . ?
N15 C14 C2 C3 -178.2(7) . . . . ?
N15 C14 C2 C1 1.0(10) . . . . ?
C32 C31 C36 C35 1.5(11) . . . . ?
Se30 C31 C36 C35 179.2(5) . . . . ?
C16 C17 C18 C19 -2.6(10) . . . . ?
C20 C19 C18 C17 2.1(10) . . . . ?
O22 C19 C18 C17 -178.2(6) . . . . ?
C3 C4 C5 C6 -1.0(14) . . . . ?
C1 C6 C5 C4 1.8(13) . . . . ?
C24 C25 C26 C27 -2.4(12) . . . . ?
C37 C25 C26 C27 -177.7(7) . . . . ?
C31 C36 C35 C34 -1.3(12) . . . . ?
C8 C9 C10 C11 1.7(12) . . . . ?
C5 C4 C3 C2 0.7(13) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
C14 C2 C3 C4 178.3(7) . . . . ?
C13 C12 C11 C10 -0.3(12) . . . . ?
C9 C10 C11 C12 -0.5(12) . . . . ?
C36 C35 C34 C33 0.8(14) . . . . ?
C36 C31 C32 C33 -1.3(12) . . . . ?
Se30 C31 C32 C33 -179.0(6) . . . . ?
C25 C26 C27 C28 1.6(13) . . . . ?
C29 C28 C27 C26 -0.3(14) . . . . ?
C35 C34 C33 C32 -0.6(15) . . . . ?
C31 C32 C33 C34 0.8(14) . . . . ?
C11 C12 C13 C8 0.0(12) . . . . ?
C9 C8 C13 C12 1.1(11) . . . . ?
Se7 C8 C13 C12 175.8(6) . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.064

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_1(Te)
_database_code_depnum_ccdc_archive 'CCDC 2089493'
loop_
_audit_author_name
_audit_author_address
'Yu Hai'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 O4 Te4'
_chemical_formula_weight         1239.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te 0.1825 5.3519 '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                   10.31580(10)
_cell_length_b                   14.6736(2)
_cell_length_c                   15.85380(10)
_cell_angle_alpha                86.3590(10)
_cell_angle_beta                 85.5620(10)
_cell_angle_gamma                77.9150(10)
_cell_volume                     2336.81(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22832
_cell_measurement_theta_min      2.3980
_cell_measurement_theta_max      60.5000

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.420
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36220
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         60.718
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10515
_reflns_number_gt                8476
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)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     SHELXL
_refine_ls_extinction_coef       0.00076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10515
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te7 Te 0.42809(3) 1.01011(2) 0.21400(2) 0.05779(10) Uani 1 1 d . . . . .
Te22 Te 0.73335(3) 0.24393(2) 0.16119(2) 0.05792(10) Uani 1 1 d . . . . .
Te37 Te 0.05058(3) 0.48343(2) 0.78085(2) 0.06232(10) Uani 1 1 d . . . . .
Te52 Te 0.14412(3) 0.70434(2) 0.37867(2) 0.06309(10) Uani 1 1 d . . . . .
O60 O 0.3287(4) 0.5749(3) 0.4670(2) 0.0859(10) Uani 1 1 d . . . . .
O30 O 0.9241(3) 0.1342(3) 0.0567(3) 0.0828(10) Uani 1 1 d . . . . .
O45 O 0.0291(4) 0.5216(3) 0.6085(2) 0.0881(11) Uani 1 1 d . . . . .
O15 O 0.4640(4) 0.9833(3) 0.3874(2) 0.0893(11) Uani 1 1 d . . . . .
C1 C 0.2770(4) 1.1037(3) 0.2822(2) 0.0505(8) Uani 1 1 d . . . . .
C38 C 0.1128(4) 0.4321(3) 0.9023(3) 0.0526(9) Uani 1 1 d . . . . .
C8 C 0.3712(4) 1.0611(3) 0.0915(2) 0.0491(8) Uani 1 1 d . . . . .
C23 C 0.5664(4) 0.3384(3) 0.2147(2) 0.0505(8) Uani 1 1 d . . . . .
C16 C 0.6943(4) 0.2816(3) 0.0337(2) 0.0487(8) Uani 1 1 d . . . . .
C31 C 0.2090(4) 0.3959(3) 0.7132(3) 0.0499(8) Uani 1 1 d . . . . .
C36 C 0.3062(4) 0.3333(3) 0.7546(3) 0.0584(10) Uani 1 1 d . . . . .
H36 H 0.3048 0.3314 0.8134 0.070 Uiso 1 1 calc R U . . .
C46 C 0.2121(4) 0.7716(3) 0.4751(2) 0.0541(9) Uani 1 1 d . . . . .
C54 C -0.1141(4) 0.8322(3) 0.3304(3) 0.0557(9) Uani 1 1 d . . . . .
H54 H -0.1504 0.7859 0.3604 0.067 Uiso 1 1 calc R U . . .
C53 C 0.0222(4) 0.8264(3) 0.3259(2) 0.0526(9) Uani 1 1 d . . . . .
C13 C 0.2765(4) 1.0269(3) 0.0521(3) 0.0612(10) Uani 1 1 d . . . . .
H13 H 0.2327 0.9840 0.0815 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1767(4) 0.4832(3) 0.9503(3) 0.0614(10) Uani 1 1 d . . . . .
H39 H 0.1959 0.5394 0.9280 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1765(4) 1.1637(3) 0.2404(3) 0.0562(9) Uani 1 1 d . . . . .
H6 H 0.1740 1.1623 0.1820 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5820(5) 0.4225(3) 0.2428(3) 0.0613(10) Uani 1 1 d . . . . .
H28 H 0.6624 0.4416 0.2322 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7778(4) 0.2373(3) -0.0310(3) 0.0563(9) Uani 1 1 d . . . . .
C12 C 0.2466(4) 1.0558(4) -0.0301(3) 0.0669(12) Uani 1 1 d . . . . .
H12 H 0.1833 1.0324 -0.0559 0.080 Uiso 1 1 calc R U . . .
C47 C 0.3128(4) 0.7218(3) 0.5246(2) 0.0622(11) Uani 1 1 d . . . . .
C24 C 0.4460(4) 0.3119(3) 0.2299(3) 0.0589(10) Uani 1 1 d . . . . .
H24 H 0.4358 0.2550 0.2115 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4351(4) 1.1237(3) 0.0464(3) 0.0588(10) Uani 1 1 d . . . . .
H9 H 0.4999 1.1462 0.0715 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5851(4) 0.3506(3) 0.0124(3) 0.0573(9) Uani 1 1 d . . . . .
H21 H 0.5273 0.3803 0.0548 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4048(5) 1.1540(3) -0.0354(3) 0.0698(12) Uani 1 1 d . . . . .
H10 H 0.4477 1.1974 -0.0646 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3107(5) 1.1194(3) -0.0735(3) 0.0669(12) Uani 1 1 d . . . . .
H11 H 0.2906 1.1392 -0.1288 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2780(4) 1.1067(3) 0.3697(3) 0.0624(10) Uani 1 1 d . . . . .
C51 C 0.1613(5) 0.8646(3) 0.4906(3) 0.0695(12) Uani 1 1 d . . . . .
H51 H 0.0946 0.8990 0.4583 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2168(4) 0.4006(3) 0.6247(3) 0.0610(10) Uani 1 1 d . . . . .
C41 C 0.1812(5) 0.3706(4) 1.0652(3) 0.0682(12) Uani 1 1 d . . . . .
H41 H 0.2043 0.3499 1.1197 0.082 Uiso 1 1 calc R U . . .
C43 C 0.0820(5) 0.3501(3) 0.9390(3) 0.0687(11) Uani 1 1 d . . . . .
H43 H 0.0377 0.3153 0.9086 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4754(5) 0.4787(3) 0.2874(3) 0.0688(12) Uani 1 1 d . . . . .
H27 H 0.4856 0.5347 0.3077 0.083 Uiso 1 1 calc R U . . .
C42 C 0.1160(5) 0.3198(3) 1.0193(3) 0.0734(13) Uani 1 1 d . . . . .
H42 H 0.0949 0.2647 1.0429 0.088 Uiso 1 1 calc R U . . .
C35 C 0.4050(4) 0.2737(3) 0.7098(3) 0.0660(11) Uani 1 1 d . . . . .
H35 H 0.4673 0.2304 0.7388 0.079 Uiso 1 1 calc R U . . .
C40 C 0.2119(5) 0.4512(4) 1.0303(3) 0.0720(12) Uani 1 1 d . . . . .
H40 H 0.2571 0.4850 1.0611 0.086 Uiso 1 1 calc R U . . .
C59 C 0.3667(5) 0.6235(4) 0.5142(3) 0.0753(13) Uani 1 1 d . . . . .
H59 H 0.4367 0.5954 0.5468 0.090 Uiso 1 1 calc R U . . .
C58 C 0.0732(5) 0.8964(3) 0.2821(3) 0.0684(12) Uani 1 1 d . . . . .
H58 H 0.1642 0.8943 0.2791 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3405(5) 0.3683(4) 0.2721(3) 0.0692(12) Uani 1 1 d . . . . .
H25 H 0.2591 0.3503 0.2809 0.083 Uiso 1 1 calc R U . . .
C57 C -0.0115(7) 0.9705(3) 0.2421(3) 0.0811(15) Uani 1 1 d . . . . .
H57 H 0.0232 1.0176 0.2122 0.097 Uiso 1 1 calc R U . . .
C55 C -0.1962(5) 0.9064(3) 0.2907(3) 0.0711(12) Uani 1 1 d . . . . .
H55 H -0.2875 0.9100 0.2941 0.085 Uiso 1 1 calc R U . . .
C5 C 0.0811(5) 1.2251(3) 0.2851(4) 0.0720(12) Uani 1 1 d . . . . .
H5 H 0.0145 1.2649 0.2566 0.086 Uiso 1 1 calc R U . . .
C50 C 0.2096(6) 0.9067(4) 0.5543(3) 0.0840(15) Uani 1 1 d . . . . .
H50 H 0.1731 0.9687 0.5651 0.101 Uiso 1 1 calc R U . . .
C44 C 0.1203(6) 0.4672(4) 0.5766(3) 0.0743(13) Uani 1 1 d . . . . .
H44 H 0.1302 0.4673 0.5178 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3560(5) 0.4514(3) 0.3010(3) 0.0693(12) Uani 1 1 d . . . . .
H26 H 0.2852 0.4893 0.3301 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8932(5) 0.1632(4) -0.0136(4) 0.0778(14) Uani 1 1 d . . . . .
H29 H 0.9461 0.1367 -0.0595 0.093 Uiso 1 1 calc R U . . .
C4 C 0.0823(6) 1.2287(4) 0.3721(4) 0.0843(16) Uani 1 1 d . . . . .
H4 H 0.0175 1.2707 0.4019 0.101 Uiso 1 1 calc R U . . .
C56 C -0.1438(6) 0.9739(3) 0.2467(3) 0.0733(13) Uani 1 1 d . . . . .
H56 H -0.1995 1.0232 0.2194 0.088 Uiso 1 1 calc R U . . .
C34 C 0.4121(5) 0.2779(4) 0.6229(4) 0.0764(14) Uani 1 1 d . . . . .
H34 H 0.4793 0.2381 0.5927 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5626(5) 0.3753(3) -0.0720(3) 0.0700(12) Uani 1 1 d . . . . .
H20 H 0.4900 0.4215 -0.0859 0.084 Uiso 1 1 calc R U . . .
C48 C 0.3614(6) 0.7661(5) 0.5871(3) 0.0798(15) Uani 1 1 d . . . . .
H48 H 0.4290 0.7328 0.6192 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6481(6) 0.3311(4) -0.1357(3) 0.0785(14) Uani 1 1 d . . . . .
H19 H 0.6321 0.3479 -0.1920 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7539(6) 0.2642(4) -0.1169(3) 0.0780(14) Uani 1 1 d . . . . .
H18 H 0.8112 0.2356 -0.1601 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3801(6) 1.0428(5) 0.4174(3) 0.0853(16) Uani 1 1 d . . . . .
H14 H 0.3785 1.0497 0.4754 0.102 Uiso 1 1 calc R U . . .
C49 C 0.3101(7) 0.8582(5) 0.6015(3) 0.0923(18) Uani 1 1 d . . . . .
H49 H 0.3432 0.8876 0.6428 0.111 Uiso 1 1 calc R U . . .
C33 C 0.3192(6) 0.3411(4) 0.5812(3) 0.0771(13) Uani 1 1 d . . . . .
H33 H 0.3246 0.3444 0.5223 0.093 Uiso 1 1 calc R U . . .
C3 C 0.1797(6) 1.1699(4) 0.4132(3) 0.0817(15) Uani 1 1 d . . . . .
H3 H 0.1809 1.1719 0.4717 0.098 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
Te7 C8 2.117(4) . ?
Te7 C1 2.125(4) . ?
Te22 C16 2.108(4) . ?
Te22 C23 2.129(4) . ?
Te37 C38 2.119(4) . ?
Te37 C31 2.120(4) . ?
Te52 C46 2.109(4) . ?
Te52 C53 2.126(4) . ?
O60 C59 1.205(6) . ?
O30 C29 1.209(7) . ?
O45 C44 1.201(7) . ?
O15 C14 1.188(7) . ?
C1 C6 1.393(5) . ?
C1 C2 1.393(6) . ?
C38 C43 1.390(6) . ?
C38 C39 1.390(6) . ?
C8 C9 1.374(6) . ?
C8 C13 1.391(6) . ?
C23 C24 1.378(6) . ?
C23 C28 1.382(6) . ?
C16 C17 1.390(6) . ?
C16 C21 1.396(5) . ?
C31 C36 1.385(5) . ?
C31 C32 1.398(6) . ?
C36 C35 1.378(6) . ?
C36 H36 0.9300 . ?
C46 C51 1.386(6) . ?
C46 C47 1.402(6) . ?
C54 C55 1.382(6) . ?
C54 C53 1.387(6) . ?
C54 H54 0.9300 . ?
C53 C58 1.377(6) . ?
C13 C12 1.383(6) . ?
C13 H13 0.9300 . ?
C39 C40 1.374(7) . ?
C39 H39 0.9300 . ?
C6 C5 1.373(6) . ?
C6 H6 0.9300 . ?
C28 C27 1.401(7) . ?
C28 H28 0.9300 . ?
C17 C18 1.419(6) . ?
C17 C29 1.465(7) . ?
C12 C11 1.374(7) . ?
C12 H12 0.9300 . ?
C47 C48 1.396(7) . ?
C47 C59 1.449(7) . ?
C24 C25 1.378(6) . ?
C24 H24 0.9300 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C21 C20 1.388(6) . ?
C21 H21 0.9300 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C2 C3 1.394(7) . ?
C2 C14 1.475(7) . ?
C51 C50 1.392(7) . ?
C51 H51 0.9300 . ?
C32 C33 1.390(7) . ?
C32 C44 1.464(6) . ?
C41 C40 1.361(7) . ?
C41 C42 1.375(7) . ?
C41 H41 0.9300 . ?
C43 C42 1.368(7) . ?
C43 H43 0.9300 . ?
C27 C26 1.370(7) . ?
C27 H27 0.9300 . ?
C42 H42 0.9300 . ?
C35 C34 1.373(7) . ?
C35 H35 0.9300 . ?
C40 H40 0.9300 . ?
C59 H59 0.9300 . ?
C58 C57 1.396(7) . ?
C58 H58 0.9300 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9300 . ?
C57 C56 1.352(8) . ?
C57 H57 0.9300 . ?
C55 C56 1.356(7) . ?
C55 H55 0.9300 . ?
C5 C4 1.384(8) . ?
C5 H5 0.9300 . ?
C50 C49 1.373(8) . ?
C50 H50 0.9300 . ?
C44 H44 0.9300 . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C4 C3 1.359(8) . ?
C4 H4 0.9300 . ?
C56 H56 0.9300 . ?
C34 C33 1.365(7) . ?
C34 H34 0.9300 . ?
C20 C19 1.386(7) . ?
C20 H20 0.9300 . ?
C48 C49 1.371(8) . ?
C48 H48 0.9300 . ?
C19 C18 1.344(7) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C49 H49 0.9300 . ?
C33 H33 0.9300 . ?
C3 H3 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
C8 Te7 C1 96.41(14) . . ?
C16 Te22 C23 96.08(14) . . ?
C38 Te37 C31 95.03(15) . . ?
C46 Te52 C53 95.93(16) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 Te7 120.9(3) . . ?
C2 C1 Te7 120.2(3) . . ?
C43 C38 C39 117.9(4) . . ?
C43 C38 Te37 121.0(3) . . ?
C39 C38 Te37 120.9(3) . . ?
C9 C8 C13 118.3(4) . . ?
C9 C8 Te7 120.2(3) . . ?
C13 C8 Te7 121.2(3) . . ?
C24 C23 C28 119.5(4) . . ?
C24 C23 Te22 120.1(3) . . ?
C28 C23 Te22 120.0(3) . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 Te22 120.1(3) . . ?
C21 C16 Te22 121.3(3) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 Te37 121.6(3) . . ?
C32 C31 Te37 119.8(3) . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C51 C46 C47 118.5(4) . . ?
C51 C46 Te52 121.9(3) . . ?
C47 C46 Te52 119.6(3) . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C58 C53 C54 118.7(4) . . ?
C58 C53 Te52 122.8(3) . . ?
C54 C53 Te52 118.3(3) . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C23 C28 C27 119.3(4) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 C29 121.8(4) . . ?
C18 C17 C29 118.0(4) . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 C59 118.3(5) . . ?
C46 C47 C59 121.4(4) . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 C14 121.0(4) . . ?
C3 C2 C14 119.5(4) . . ?
C46 C51 C50 120.2(5) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 C44 119.2(5) . . ?
C31 C32 C44 121.6(4) . . ?
C40 C41 C42 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C42 C43 C38 120.9(5) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
O60 C59 C47 125.7(5) . . ?
O60 C59 H59 117.2 . . ?
C47 C59 H59 117.2 . . ?
C53 C58 C57 120.0(5) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C56 C57 C58 120.1(5) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C49 C50 C51 121.0(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
O45 C44 C32 124.0(5) . . ?
O45 C44 H44 118.0 . . ?
C32 C44 H44 118.0 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O30 C29 C17 124.2(5) . . ?
O30 C29 H29 117.9 . . ?
C17 C29 H29 117.9 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C57 C56 C55 120.8(4) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
O15 C14 C2 125.1(5) . . ?
O15 C14 H14 117.5 . . ?
C2 C14 H14 117.5 . . ?
C48 C49 C50 119.5(5) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 C31 C36 C35 -3.1(6) . . . . ?
Te37 C31 C36 C35 176.9(3) . . . . ?
C55 C54 C53 C58 0.8(6) . . . . ?
C55 C54 C53 Te52 -174.4(3) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
Te7 C8 C13 C12 -175.5(3) . . . . ?
C43 C38 C39 C40 2.2(6) . . . . ?
Te37 C38 C39 C40 177.3(3) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
Te7 C1 C6 C5 -178.7(3) . . . . ?
C24 C23 C28 C27 0.8(6) . . . . ?
Te22 C23 C28 C27 -172.0(3) . . . . ?
C21 C16 C17 C18 1.8(7) . . . . ?
Te22 C16 C17 C18 -178.3(3) . . . . ?
C21 C16 C17 C29 -179.1(4) . . . . ?
Te22 C16 C17 C29 0.8(6) . . . . ?
C8 C13 C12 C11 -0.2(7) . . . . ?
C51 C46 C47 C48 -1.0(6) . . . . ?
Te52 C46 C47 C48 178.2(3) . . . . ?
C51 C46 C47 C59 177.5(4) . . . . ?
Te52 C46 C47 C59 -3.4(6) . . . . ?
C28 C23 C24 C25 0.7(6) . . . . ?
Te22 C23 C24 C25 173.5(3) . . . . ?
C13 C8 C9 C10 1.3(6) . . . . ?
Te7 C8 C9 C10 176.3(3) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
Te22 C16 C21 C20 179.0(3) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C13 C12 C11 C10 0.2(7) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
Te7 C1 C2 C3 178.6(4) . . . . ?
C6 C1 C2 C14 178.3(5) . . . . ?
Te7 C1 C2 C14 -2.5(6) . . . . ?
C47 C46 C51 C50 -0.3(7) . . . . ?
Te52 C46 C51 C50 -179.4(4) . . . . ?
C36 C31 C32 C33 1.7(6) . . . . ?
Te37 C31 C32 C33 -178.3(4) . . . . ?
C36 C31 C32 C44 -178.0(4) . . . . ?
Te37 C31 C32 C44 2.1(6) . . . . ?
C39 C38 C43 C42 -1.2(7) . . . . ?
Te37 C38 C43 C42 -176.4(4) . . . . ?
C23 C28 C27 C26 -1.5(7) . . . . ?
C38 C43 C42 C41 0.2(8) . . . . ?
C40 C41 C42 C43 0.0(8) . . . . ?
C31 C36 C35 C34 2.6(7) . . . . ?
C42 C41 C40 C39 0.9(7) . . . . ?
C38 C39 C40 C41 -2.0(7) . . . . ?
C48 C47 C59 O60 174.9(5) . . . . ?
C46 C47 C59 O60 -3.5(8) . . . . ?
C54 C53 C58 C57 -1.1(7) . . . . ?
Te52 C53 C58 C57 173.9(4) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C53 C58 C57 C56 0.4(8) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C1 C6 C5 C4 -0.1(7) . . . . ?
C46 C51 C50 C49 1.6(8) . . . . ?
C33 C32 C44 O45 -179.6(5) . . . . ?
C31 C32 C44 O45 0.0(8) . . . . ?
C28 C27 C26 C25 0.8(7) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C16 C17 C29 O30 0.8(8) . . . . ?
C18 C17 C29 O30 180.0(5) . . . . ?
C6 C5 C4 C3 -0.3(8) . . . . ?
C58 C57 C56 C55 0.7(8) . . . . ?
C54 C55 C56 C57 -0.9(7) . . . . ?
C36 C35 C34 C33 -0.7(8) . . . . ?
C16 C21 C20 C19 0.3(7) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C59 C47 C48 C49 -177.6(5) . . . . ?
C21 C20 C19 C18 -0.2(8) . . . . ?
C20 C19 C18 C17 0.9(8) . . . . ?
C16 C17 C18 C19 -1.7(8) . . . . ?
C29 C17 C18 C19 179.1(5) . . . . ?
C1 C2 C14 O15 -2.8(9) . . . . ?
C3 C2 C14 O15 176.1(6) . . . . ?
C47 C48 C49 C50 0.5(8) . . . . ?
C51 C50 C49 C48 -1.7(9) . . . . ?
C35 C34 C33 C32 -0.7(8) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C44 C32 C33 C34 179.9(5) . . . . ?
C5 C4 C3 C2 0.2(9) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C14 C2 C3 C4 -178.7(5) . . . . ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_1(Se)
_database_code_depnum_ccdc_archive 'CCDC 2089491'
loop_
_audit_author_name
_audit_author_address
'Yu Hai'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C13 H10 O Se'
_chemical_formula_sum            'C13 H10 O Se'
_chemical_formula_weight         261.18
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
H -0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.01480 0.00700 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.04120 0.02500 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Se -1.09860 0.92460 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

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

_symmetry_Int_Tables_number      14
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3864
_cell_measurement_theta_min      4.5290
_cell_measurement_theta_max      48.7510
_cell_length_a                   7.9696(3)
_cell_length_b                   17.0251(8)
_cell_length_c                   8.1908(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.584(4)
_cell_angle_gamma                90
_cell_volume                     1104.02(9)
_cell_formula_units_Z            4
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5713
_exptl_crystal_F_000             516.4649
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4762
_diffrn_reflns_theta_full        48.8743
_diffrn_reflns_theta_max         48.87
_diffrn_reflns_theta_min         4.52
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -8
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -5
_reflns_number_gt                1478
_reflns_number_total             1620
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.4661
_refine_diff_density_min         -0.4818
_refine_diff_density_rms         0.0600
_refine_ls_d_res_high            0.8904
_refine_ls_d_res_low             8.5125
_refine_ls_goodness_of_fit_ref   1.0576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.0576
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0786
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
;
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 0.01958(3) 0.104892(16) 0.17578(3) 0.05035(17) Uani 1.000000 .
C3 C 0.3577(3) 0.10279(14) 0.0780(4) 0.0493(7) Uani 1.000000 .
H3 H 0.3799(3) 0.06314(14) 0.1592(4) 0.0592(8) Uiso 1.000000 R
C4 C 0.1970(3) 0.13500(14) 0.0486(3) 0.0420(5) Uani 1.000000 .
C5 C 0.1443(3) 0.03553(14) 0.3304(3) 0.0456(6) Uani 1.000000 .
C7 C 0.1541(4) -0.04310(16) 0.2976(3) 0.0584(7) Uani 1.000000 .
H7 H 0.1065(4) -0.06335(16) 0.1944(3) 0.0701(8) Uiso 1.000000 R
C8 C 0.4858(3) 0.12806(19) -0.0104(4) 0.0607(7) Uani 1.000000 .
H8 H 0.5955(3) 0.10601(19) 0.0120(4) 0.0729(9) Uiso 1.000000 R
C9 C 0.4562(4) 0.18456(19) -0.1299(4) 0.0659(8) Uani 1.000000 .
H9 H 0.5451(4) 0.20245(19) -0.1884(4) 0.0791(10) Uiso 1.000000 R
C10 C 0.1661(3) 0.19072(13) -0.0752(3) 0.0461(6) Uani 1.000000 .
C11 C 0.2965(4) 0.21476(17) -0.1634(4) 0.0602(7) Uani 1.000000 .
H11 H 0.2744(4) 0.25270(17) -0.2482(4) 0.0722(9) Uiso 1.000000 R
C13 C 0.2339(4) -0.09302(17) 0.4159(4) 0.0663(9) Uani 1.000000 .
H13 H 0.2413(4) -0.14757(17) 0.3933(4) 0.0795(10) Uiso 1.000000 R
C14 C 0.2140(4) 0.06429(17) 0.4804(3) 0.0601(7) Uani 1.000000 .
H14 H 0.2076(4) 0.11878(17) 0.5039(3) 0.0721(9) Uiso 1.000000 R
C15 C 0.3014(3) -0.06462(18) 0.5632(4) 0.0615(7) Uani 1.000000 .
H15 H 0.3547(3) -0.09945(18) 0.6437(4) 0.0738(9) Uiso 1.000000 R
C16 C 0.2936(4) 0.01338(19) 0.5969(4) 0.0688(8) Uani 1.000000 .
H16 H 0.3426(4) 0.03302(19) 0.7001(4) 0.0825(10) Uiso 1.000000 R
C17 C -0.0002(4) 0.22679(16) -0.1173(4) 0.0597(7) Uani 1.000000 .
H17 H -0.0102(4) 0.26386(16) -0.2045(4) 0.0717(9) Uiso 1.000000 R
O1 O -0.1250(2) 0.21405(12) -0.0522(3) 0.0680(6) Uani 1.000000 .


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 C4 1.920(2) . ?
Se1 C5 1.923(2) . ?
C3 C4 1.388(4) . ?
C3 C8 1.386(4) . ?
C4 C10 1.390(4) . ?
C5 C7 1.370(4) . ?
C5 C14 1.379(4) . ?
C7 C13 1.388(4) . ?
C8 C9 1.373(4) . ?
C9 C11 1.371(4) . ?
C10 C11 1.394(4) . ?
C10 C17 1.465(4) . ?
C13 C15 1.353(4) . ?
C14 C16 1.388(4) . ?
C15 C16 1.359(4) . ?
C17 O1 1.201(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
C5 Se1 C4 99.44(10) . . ?
C8 C3 C4 120.5(3) . . ?
C3 C4 Se1 121.5(2) . . ?
C10 C4 Se1 119.87(18) . . ?
C10 C4 C3 118.6(2) . . ?
C7 C5 Se1 120.52(19) . . ?
C14 C5 Se1 119.59(19) . . ?
C14 C5 C7 119.7(2) . . ?
C13 C7 C5 119.6(3) . . ?
C9 C8 C3 120.9(3) . . ?
C11 C9 C8 119.0(3) . . ?
C11 C10 C4 119.9(2) . . ?
C17 C10 C4 122.5(2) . . ?
C17 C10 C11 117.6(2) . . ?
C10 C11 C9 121.1(3) . . ?
C15 C13 C7 120.5(3) . . ?
C16 C14 C5 119.8(3) . . ?
C16 C15 C13 120.5(3) . . ?
C15 C16 C14 119.9(3) . . ?
O1 C17 C10 126.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
