#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:29:55 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243857.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243857
loop_
_publ_author_name
'Liu, Gong-Qing'
'Zhou, Chen-Fan'
'Zhang, Yun-Qian'
'Yi, Wei'
'Wang, Peng-Fei'
'Liu, Ji'
'Ling, Yong'
_publ_section_title
;
 Visible-light-induced intermolecular aminoselenation of alkenes
;
_journal_issue                   24
_journal_name_full               'Green Chemistry'
_journal_page_first              9968
_journal_page_last               9973
_journal_paper_doi               10.1039/D1GC03195C
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H29 N O2 S Se'
_chemical_formula_sum            'C24 H29 N O2 S Se'
_chemical_formula_weight         474.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.968(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8465(7)
_cell_length_b                   23.1935(15)
_cell_length_c                   10.1145(8)
_cell_measurement_reflns_used    3914
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.4870
_cell_measurement_theta_min      2.3520
_cell_volume                     2184.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  92.00   1.00    5.00    --   11.90 178.00  30.00   50
  2  ω    -12.00  84.00   1.00    5.00    --   11.90  38.00  90.00   96
  3  ω     34.00  84.00   1.00    5.00    --   11.90-178.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141586000
_diffrn_orient_matrix_UB_12      0.0281589000
_diffrn_orient_matrix_UB_13      -0.0198256000
_diffrn_orient_matrix_UB_21      0.0748022000
_diffrn_orient_matrix_UB_22      -0.0057246000
_diffrn_orient_matrix_UB_23      0.0259134000
_diffrn_orient_matrix_UB_31      -0.0026062000
_diffrn_orient_matrix_UB_32      -0.0105370000
_diffrn_orient_matrix_UB_33      -0.0665358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11701
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.642
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.672
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+0.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.500
_reflns_Friedel_fraction_full    0.623
_reflns_Friedel_fraction_max     0.438
_reflns_number_gt                7061
_reflns_number_total             7934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc03195c2.cif
_cod_data_source_block           se1
_cod_depositor_comments
'Adding full bibliography for 7243855--7243857.cif.'
_cod_database_code               7243857
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.011(9)
 -0.011(9)
2. 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
3.a Ternary CH refined with riding coordinates:
 C32(H32), C37(H37), C42(H42), C4(H4), C6(H6), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C41(H41A,
 H41B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C10(H10A,H10B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Se2 Se -0.00774(4) 0.50647(2) 0.28470(4) 0.02013(11) Uani 1 1 d . . . . .
S2 S 0.30873(12) 0.37060(5) 0.15315(11) 0.0191(3) Uani 1 1 d . . . . .
O3 O 0.1999(4) 0.32743(16) 0.1062(3) 0.0311(9) Uani 1 1 d . . . . .
O4 O 0.2959(4) 0.42006(16) 0.0644(3) 0.0307(9) Uani 1 1 d . . . . .
N2 N 0.3227(4) 0.38887(15) 0.3151(3) 0.0133(8) Uani 1 1 d . . . . .
C25 C 0.0093(5) 0.5868(2) 0.2542(4) 0.0158(10) Uani 1 1 d . . . . .
C26 C 0.1381(5) 0.6138(2) 0.2650(5) 0.0176(10) Uani 1 1 d . . . . .
H26 H 0.222061 0.592212 0.286160 0.021 Uiso 1 1 calc R U . . .
C27 C 0.1423(5) 0.6723(2) 0.2445(5) 0.0220(11) Uani 1 1 d . . . . .
H27 H 0.229205 0.690005 0.252037 0.026 Uiso 1 1 calc R U . . .
C28 C 0.0183(5) 0.7051(2) 0.2128(5) 0.0256(11) Uani 1 1 d . . . . .
H28 H 0.021565 0.744585 0.198099 0.031 Uiso 1 1 calc R U . . .
C29 C -0.1096(5) 0.6787(2) 0.2032(5) 0.0247(11) Uani 1 1 d . . . . .
H29 H -0.192996 0.700671 0.182528 0.030 Uiso 1 1 calc R U . . .
C30 C -0.1159(5) 0.6198(2) 0.2239(5) 0.0211(11) Uani 1 1 d . . . . .
H30 H -0.202783 0.602378 0.217600 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1885(5) 0.48125(18) 0.3145(5) 0.0167(10) Uani 1 1 d . . . . .
H31A H 0.217707 0.491627 0.234783 0.020 Uiso 1 1 calc R U . . .
H31B H 0.253412 0.499597 0.397091 0.020 Uiso 1 1 calc R U . . .
C32 C 0.1930(5) 0.4158(2) 0.3331(4) 0.0152(10) Uani 1 1 d . . . . .
H32 H 0.110415 0.400436 0.258492 0.018 Uiso 1 1 calc R U . . .
C33 C 0.4869(5) 0.3437(2) 0.1981(5) 0.0209(11) Uani 1 1 d . . . . .
H33A H 0.489157 0.302514 0.215526 0.025 Uiso 1 1 calc R U . . .
H33B H 0.526895 0.351103 0.123913 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5699(5) 0.3764(2) 0.3307(4) 0.0147(10) Uani 1 1 d . . . . .
C35 C 0.6942(5) 0.4156(2) 0.3286(5) 0.0240(11) Uani 1 1 d . . . . .
H35A H 0.659713 0.449865 0.272663 0.029 Uiso 1 1 calc R U . . .
H35B H 0.761704 0.395540 0.293336 0.029 Uiso 1 1 calc R U . . .
C36 C 0.7625(5) 0.4308(2) 0.4862(5) 0.0288(12) Uani 1 1 d . . . . .
H36A H 0.863883 0.421162 0.519569 0.035 Uiso 1 1 calc R U . . .
H36B H 0.751394 0.471481 0.502398 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6781(5) 0.3935(2) 0.5586(5) 0.0208(11) Uani 1 1 d . . . . .
H37 H 0.730586 0.384997 0.656927 0.025 Uiso 1 1 calc R U . . .
C38 C 0.6387(5) 0.3396(2) 0.4645(4) 0.0172(10) Uani 1 1 d . . . . .
C39 C 0.5372(5) 0.2969(2) 0.5009(5) 0.0221(11) Uani 1 1 d . . . . .
H39A H 0.583569 0.281229 0.592345 0.033 Uiso 1 1 calc R U . . .
H39B H 0.513589 0.266276 0.433467 0.033 Uiso 1 1 calc R U . . .
H39C H 0.451054 0.316576 0.499726 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7684(5) 0.3048(2) 0.4567(5) 0.0292(12) Uani 1 1 d . . . . .
H40A H 0.842407 0.330786 0.451344 0.044 Uiso 1 1 calc R U . . .
H40B H 0.739809 0.280693 0.375218 0.044 Uiso 1 1 calc R U . . .
H40C H 0.804304 0.281271 0.538788 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5304(5) 0.4212(2) 0.5341(5) 0.0208(10) Uani 1 1 d . . . . .
H41A H 0.539188 0.461066 0.565099 0.025 Uiso 1 1 calc R U . . .
H41B H 0.474393 0.399993 0.580898 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4643(4) 0.41673(19) 0.3733(4) 0.0141(9) Uani 1 1 d . . . . .
H42 H 0.462481 0.454854 0.330921 0.017 Uiso 1 1 calc R U . . .
C43 C 0.1790(4) 0.3941(2) 0.4707(5) 0.0162(10) Uani 1 1 d . . . . .
C44 C 0.1603(5) 0.3353(2) 0.4835(5) 0.0223(11) Uani 1 1 d . . . . .
H44 H 0.153648 0.311080 0.408374 0.027 Uiso 1 1 calc R U . . .
C45 C 0.1513(5) 0.3123(2) 0.6055(5) 0.0272(12) Uani 1 1 d . . . . .
H45 H 0.139528 0.272777 0.612459 0.033 Uiso 1 1 calc R U . . .
C46 C 0.1596(5) 0.3475(2) 0.7178(5) 0.0269(12) Uani 1 1 d . . . . .
H46 H 0.154083 0.331921 0.800556 0.032 Uiso 1 1 calc R U . . .
C47 C 0.1764(5) 0.4063(2) 0.7058(5) 0.0239(11) Uani 1 1 d . . . . .
H47 H 0.181042 0.430394 0.780676 0.029 Uiso 1 1 calc R U . . .
C48 C 0.1862(5) 0.4297(2) 0.5831(5) 0.0184(10) Uani 1 1 d . . . . .
H48 H 0.197648 0.469230 0.576020 0.022 Uiso 1 1 calc R U . . .
Se1 Se 0.68027(4) 0.50823(2) 0.98167(4) 0.02215(11) Uani 1 1 d . . . . .
S1 S 0.31596(12) 0.62791(5) 0.66664(12) 0.0201(3) Uani 1 1 d . . . . .
O1 O 0.4119(4) 0.67560(16) 0.6801(4) 0.0333(9) Uani 1 1 d . . . . .
O2 O 0.3395(4) 0.57847(17) 0.5903(3) 0.0310(9) Uani 1 1 d . . . . .
N1 N 0.3136(4) 0.60976(16) 0.8254(4) 0.0171(8) Uani 1 1 d . . . . .
C1 C 0.0607(5) 0.61302(19) 0.6928(4) 0.0168(10) Uani 1 1 d . . . . .
C2 C -0.0560(5) 0.5691(2) 0.6246(5) 0.0240(11) Uani 1 1 d . . . . .
H2A H -0.016753 0.535266 0.593813 0.029 Uiso 1 1 calc R U . . .
H2B H -0.130549 0.585659 0.545728 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1136(5) 0.5546(2) 0.7471(5) 0.0280(12) Uani 1 1 d . . . . .
H3A H -0.216104 0.561485 0.720450 0.034 Uiso 1 1 calc R U . . .
H3B H -0.094251 0.514700 0.775832 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0307(5) 0.5956(2) 0.8640(5) 0.0226(11) Uani 1 1 d . . . . .
H4 H -0.079227 0.603638 0.932620 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1224(5) 0.5733(2) 0.9283(5) 0.0215(11) Uani 1 1 d . . . . .
H5A H 0.123656 0.533835 0.960405 0.026 Uiso 1 1 calc R U . . .
H5B H 0.177619 0.597354 1.005570 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1793(5) 0.5775(2) 0.8035(4) 0.0165(10) Uani 1 1 d . . . . .
H6 H 0.187121 0.538958 0.767102 0.020 Uiso 1 1 calc R U . . .
C7 C -0.0091(5) 0.6494(2) 0.7830(5) 0.0196(10) Uani 1 1 d . . . . .
C8 C -0.1487(5) 0.6788(2) 0.6963(5) 0.0320(13) Uani 1 1 d . . . . .
H8A H -0.130505 0.703001 0.626875 0.048 Uiso 1 1 calc R U . . .
H8B H -0.184614 0.701929 0.756502 0.048 Uiso 1 1 calc R U . . .
H8C H -0.218578 0.650104 0.651298 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0868(5) 0.6967(2) 0.8715(5) 0.0262(12) Uani 1 1 d . . . . .
H9A H 0.175751 0.680131 0.928783 0.039 Uiso 1 1 calc R U . . .
H9B H 0.038911 0.714377 0.930033 0.039 Uiso 1 1 calc R U . . .
H9C H 0.105643 0.725309 0.811079 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1312(5) 0.6467(2) 0.6024(4) 0.0189(10) Uani 1 1 d . . . . .
H10A H 0.118689 0.687816 0.610998 0.023 Uiso 1 1 calc R U . . .
H10B H 0.089586 0.635861 0.504826 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4547(5) 0.5875(2) 0.9175(5) 0.0179(10) Uani 1 1 d . . . . .
H11 H 0.528668 0.607677 0.889920 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4759(5) 0.6049(2) 1.0683(5) 0.0176(10) Uani 1 1 d . . . . .
C13 C 0.4809(5) 0.5661(2) 1.1737(5) 0.0176(10) Uani 1 1 d . . . . .
H13 H 0.465932 0.527113 1.152734 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5076(5) 0.5846(2) 1.3093(5) 0.0228(11) Uani 1 1 d . . . . .
H14 H 0.509782 0.557993 1.378724 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5312(5) 0.6420(2) 1.3427(5) 0.0236(12) Uani 1 1 d . . . . .
H15 H 0.550141 0.654072 1.434604 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5266(5) 0.6815(2) 1.2397(5) 0.0246(12) Uani 1 1 d . . . . .
H16 H 0.541431 0.720422 1.261525 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4995(5) 0.6628(2) 1.1022(5) 0.0219(11) Uani 1 1 d . . . . .
H17 H 0.497373 0.689405 1.032846 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4746(5) 0.52381(19) 0.8966(5) 0.0197(10) Uani 1 1 d . . . . .
H18A H 0.443117 0.514462 0.797727 0.024 Uiso 1 1 calc R U . . .
H18B H 0.419422 0.500978 0.941378 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6863(5) 0.4280(2) 0.9445(4) 0.0176(10) Uani 1 1 d . . . . .
C20 C 0.5646(5) 0.3943(2) 0.8910(5) 0.0178(10) Uani 1 1 d . . . . .
H20 H 0.474173 0.411186 0.867803 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5765(5) 0.3361(2) 0.8718(5) 0.0255(11) Uani 1 1 d . . . . .
H21 H 0.493991 0.314169 0.833164 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7099(6) 0.3098(2) 0.9094(5) 0.0259(12) Uani 1 1 d . . . . .
H22 H 0.717404 0.270127 0.899697 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8325(6) 0.3436(2) 0.9620(5) 0.0298(12) Uani 1 1 d . . . . .
H23 H 0.922837 0.326582 0.986000 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8206(5) 0.4021(2) 0.9786(5) 0.0238(11) Uani 1 1 d . . . . .
H24 H 0.903020 0.424491 1.012933 0.029 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C25 Se2 C31 100.59(19) . . ?
O3 S2 O4 116.6(2) . . ?
O3 S2 N2 108.7(2) . . ?
O3 S2 C33 114.2(2) . . ?
O4 S2 N2 112.1(2) . . ?
O4 S2 C33 108.6(2) . . ?
N2 S2 C33 94.53(19) . . ?
C32 N2 S2 115.6(3) . . ?
C42 N2 S2 105.7(3) . . ?
C42 N2 C32 120.3(4) . . ?
C26 C25 Se2 123.7(3) . . ?
C26 C25 C30 119.3(5) . . ?
C30 C25 Se2 117.0(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
Se2 C31 H31A 110.2 . . ?
Se2 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 Se2 107.8(3) . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
N2 C32 C31 113.3(4) . . ?
N2 C32 H32 106.4 . . ?
N2 C32 C43 108.0(3) . . ?
C31 C32 H32 106.4 . . ?
C31 C32 C43 115.7(4) . . ?
C43 C32 H32 106.4 . . ?
S2 C33 H33A 110.8 . . ?
S2 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 S2 104.7(3) . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 C38 116.7(4) . . ?
C33 C34 C42 109.0(3) . . ?
C35 C34 C38 102.4(3) . . ?
C35 C34 C42 104.7(4) . . ?
C38 C34 C42 103.3(3) . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C34 C35 C36 101.7(4) . . ?
H35A C35 H35B 109.3 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 C35 103.9(4) . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C36 C37 H37 114.0 . . ?
C36 C37 C38 103.2(4) . . ?
C38 C37 H37 114.0 . . ?
C41 C37 C36 108.5(4) . . ?
C41 C37 H37 114.0 . . ?
C41 C37 C38 101.9(3) . . ?
C37 C38 C34 92.5(3) . . ?
C39 C38 C34 115.4(4) . . ?
C39 C38 C37 115.3(4) . . ?
C40 C38 C34 112.2(4) . . ?
C40 C38 C37 114.3(4) . . ?
C40 C38 C39 107.0(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 111.5 . . ?
C37 C41 H41B 111.5 . . ?
C37 C41 C42 101.2(4) . . ?
H41A C41 H41B 109.4 . . ?
C42 C41 H41A 111.5 . . ?
C42 C41 H41B 111.5 . . ?
N2 C42 C34 104.8(3) . . ?
N2 C42 C41 118.0(4) . . ?
N2 C42 H42 109.9 . . ?
C34 C42 H42 109.9 . . ?
C41 C42 C34 103.9(3) . . ?
C41 C42 H42 109.9 . . ?
C44 C43 C32 117.6(4) . . ?
C48 C43 C32 123.6(4) . . ?
C48 C43 C44 118.7(4) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.1(5) . . ?
C47 C48 H48 120.0 . . ?
C19 Se1 C18 100.83(19) . . ?
O1 S1 O2 116.7(2) . . ?
O1 S1 N1 108.6(2) . . ?
O1 S1 C10 114.3(2) . . ?
O2 S1 N1 111.7(2) . . ?
O2 S1 C10 108.8(2) . . ?
N1 S1 C10 94.6(2) . . ?
C6 N1 S1 106.0(3) . . ?
C6 N1 C11 121.8(4) . . ?
C11 N1 S1 112.8(3) . . ?
C2 C1 C6 104.5(4) . . ?
C2 C1 C7 102.5(4) . . ?
C2 C1 C10 119.5(4) . . ?
C7 C1 C6 103.5(3) . . ?
C10 C1 C6 108.6(4) . . ?
C10 C1 C7 116.5(4) . . ?
C1 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C1 C2 C3 101.5(4) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.9(4) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4 113.9 . . ?
C3 C4 C7 102.9(4) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 H4 113.9 . . ?
C5 C4 C7 102.3(4) . . ?
C7 C4 H4 113.9 . . ?
C4 C5 H5A 111.5 . . ?
C4 C5 H5B 111.5 . . ?
C4 C5 C6 101.6(4) . . ?
H5A C5 H5B 109.3 . . ?
C6 C5 H5A 111.5 . . ?
C6 C5 H5B 111.5 . . ?
N1 C6 C1 105.4(4) . . ?
N1 C6 C5 117.2(4) . . ?
N1 C6 H6 110.1 . . ?
C1 C6 H6 110.1 . . ?
C5 C6 C1 103.6(4) . . ?
C5 C6 H6 110.1 . . ?
C4 C7 C1 92.1(4) . . ?
C8 C7 C1 113.0(4) . . ?
C8 C7 C4 114.3(4) . . ?
C8 C7 C9 106.4(4) . . ?
C9 C7 C1 115.2(4) . . ?
C9 C7 C4 115.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C10 H10A 110.7 . . ?
S1 C10 H10B 110.7 . . ?
C1 C10 S1 105.4(3) . . ?
C1 C10 H10A 110.7 . . ?
C1 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
N1 C11 H11 106.5 . . ?
N1 C11 C12 109.3(4) . . ?
N1 C11 C18 112.8(4) . . ?
C12 C11 H11 106.5 . . ?
C18 C11 H11 106.5 . . ?
C18 C11 C12 114.6(4) . . ?
C13 C12 C11 123.9(4) . . ?
C13 C12 C17 118.5(4) . . ?
C17 C12 C11 117.5(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.6(5) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
Se1 C18 H18A 110.5 . . ?
Se1 C18 H18B 110.5 . . ?
C11 C18 Se1 106.3(3) . . ?
C11 C18 H18A 110.5 . . ?
C11 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C20 C19 Se1 123.4(3) . . ?
C20 C19 C24 119.0(4) . . ?
C24 C19 Se1 117.5(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.9(5) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
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
Se2 C25 1.905(5) . ?
Se2 C31 1.946(4) . ?
S2 O3 1.430(4) . ?
S2 O4 1.436(4) . ?
S2 N2 1.653(4) . ?
S2 C33 1.776(5) . ?
N2 C32 1.486(5) . ?
N2 C42 1.475(5) . ?
C25 C26 1.386(6) . ?
C25 C30 1.398(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.528(6) . ?
C32 H32 0.9800 . ?
C32 C43 1.528(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.526(7) . ?
C34 C35 1.531(6) . ?
C34 C38 1.557(6) . ?
C34 C42 1.560(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.555(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.540(7) . ?
C37 H37 0.9800 . ?
C37 C38 1.543(7) . ?
C37 C41 1.535(6) . ?
C38 C39 1.534(6) . ?
C38 C40 1.533(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.547(6) . ?
C42 H42 0.9800 . ?
C43 C44 1.388(6) . ?
C43 C48 1.388(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(6) . ?
C48 H48 0.9300 . ?
Se1 C18 1.960(4) . ?
Se1 C19 1.902(5) . ?
S1 O1 1.432(4) . ?
S1 O2 1.443(4) . ?
S1 N1 1.668(4) . ?
S1 C10 1.776(5) . ?
N1 C6 1.472(6) . ?
N1 C11 1.491(5) . ?
C1 C2 1.522(6) . ?
C1 C6 1.564(6) . ?
C1 C7 1.557(6) . ?
C1 C10 1.530(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.558(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.530(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.525(6) . ?
C4 C7 1.544(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.542(6) . ?
C6 H6 0.9800 . ?
C7 C8 1.531(6) . ?
C7 C9 1.532(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C12 1.525(6) . ?
C11 C18 1.513(6) . ?
C12 C13 1.383(6) . ?
C12 C17 1.386(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(7) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.386(6) . ?
C19 C24 1.390(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9300 . ?
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
Se2 C25 C26 C27 -178.5(3) . . . . ?
Se2 C25 C30 C29 178.8(4) . . . . ?
Se2 C31 C32 N2 163.0(3) . . . . ?
Se2 C31 C32 C43 -71.6(4) . . . . ?
S2 N2 C32 C31 -88.1(4) . . . . ?
S2 N2 C32 C43 142.5(3) . . . . ?
S2 N2 C42 C34 -45.9(4) . . . . ?
S2 N2 C42 C41 -160.9(3) . . . . ?
S2 C33 C34 C35 -117.6(4) . . . . ?
S2 C33 C34 C38 118.8(4) . . . . ?
S2 C33 C34 C42 2.3(5) . . . . ?
O3 S2 N2 C32 -63.3(4) . . . . ?
O3 S2 N2 C42 160.9(3) . . . . ?
O3 S2 C33 C34 -139.0(3) . . . . ?
O4 S2 N2 C32 67.0(4) . . . . ?
O4 S2 N2 C42 -68.8(3) . . . . ?
O4 S2 C33 C34 89.0(3) . . . . ?
N2 S2 C33 C34 -26.1(4) . . . . ?
N2 C32 C43 C44 -61.7(5) . . . . ?
N2 C32 C43 C48 117.3(4) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C25 C30 C29 0.9(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 C25 -0.3(7) . . . . ?
C30 C25 C26 C27 -0.7(7) . . . . ?
C31 C32 C43 C44 170.2(4) . . . . ?
C31 C32 C43 C48 -10.7(6) . . . . ?
C32 N2 C42 C34 -179.1(3) . . . . ?
C32 N2 C42 C41 65.9(5) . . . . ?
C32 C43 C44 C45 178.0(4) . . . . ?
C32 C43 C48 C47 -178.3(4) . . . . ?
C33 S2 N2 C32 179.2(3) . . . . ?
C33 S2 N2 C42 43.5(3) . . . . ?
C33 C34 C35 C36 -170.6(4) . . . . ?
C33 C34 C38 C37 -170.7(4) . . . . ?
C33 C34 C38 C39 -51.1(5) . . . . ?
C33 C34 C38 C40 71.8(5) . . . . ?
C33 C34 C42 N2 26.4(5) . . . . ?
C33 C34 C42 C41 150.9(4) . . . . ?
C34 C35 C36 C37 5.5(5) . . . . ?
C35 C34 C38 C37 57.5(4) . . . . ?
C35 C34 C38 C39 177.1(4) . . . . ?
C35 C34 C38 C40 -60.0(5) . . . . ?
C35 C34 C42 N2 154.9(3) . . . . ?
C35 C34 C42 C41 -80.7(4) . . . . ?
C35 C36 C37 C38 31.2(5) . . . . ?
C35 C36 C37 C41 -76.3(5) . . . . ?
C36 C37 C38 C34 -53.3(4) . . . . ?
C36 C37 C38 C39 -173.0(4) . . . . ?
C36 C37 C38 C40 62.5(5) . . . . ?
C36 C37 C41 C42 63.4(5) . . . . ?
C37 C41 C42 N2 126.3(4) . . . . ?
C37 C41 C42 C34 10.8(4) . . . . ?
C38 C34 C35 C36 -40.1(5) . . . . ?
C38 C34 C42 N2 -98.3(4) . . . . ?
C38 C34 C42 C41 26.1(4) . . . . ?
C38 C37 C41 C42 -45.0(4) . . . . ?
C41 C37 C38 C34 59.2(4) . . . . ?
C41 C37 C38 C39 -60.5(5) . . . . ?
C41 C37 C38 C40 174.9(4) . . . . ?
C42 N2 C32 C31 40.9(5) . . . . ?
C42 N2 C32 C43 -88.5(4) . . . . ?
C42 C34 C35 C36 67.4(4) . . . . ?
C42 C34 C38 C37 -51.1(4) . . . . ?
C42 C34 C38 C39 68.5(5) . . . . ?
C42 C34 C38 C40 -168.6(4) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C43 C48 C47 0.7(6) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C45 C46 C47 C48 -0.7(7) . . . . ?
C46 C47 C48 C43 0.1(7) . . . . ?
C48 C43 C44 C45 -1.1(7) . . . . ?
Se1 C19 C20 C21 -177.3(4) . . . . ?
Se1 C19 C24 C23 176.2(4) . . . . ?
S1 N1 C6 C1 -45.0(4) . . . . ?
S1 N1 C6 C5 -159.5(3) . . . . ?
S1 N1 C11 C12 146.8(3) . . . . ?
S1 N1 C11 C18 -84.5(4) . . . . ?
O1 S1 N1 C6 159.1(3) . . . . ?
O1 S1 N1 C11 -65.2(4) . . . . ?
O1 S1 C10 C1 -136.9(3) . . . . ?
O2 S1 N1 C6 -70.8(3) . . . . ?
O2 S1 N1 C11 64.9(4) . . . . ?
O2 S1 C10 C1 90.7(3) . . . . ?
N1 S1 C10 C1 -24.1(3) . . . . ?
N1 C11 C12 C13 113.7(5) . . . . ?
N1 C11 C12 C17 -70.0(5) . . . . ?
N1 C11 C18 Se1 163.8(3) . . . . ?
C1 C2 C3 C4 4.4(5) . . . . ?
C2 C1 C6 N1 155.6(4) . . . . ?
C2 C1 C6 C5 -80.7(4) . . . . ?
C2 C1 C7 C4 57.7(4) . . . . ?
C2 C1 C7 C8 -59.9(5) . . . . ?
C2 C1 C7 C9 177.5(4) . . . . ?
C2 C1 C10 S1 -118.8(4) . . . . ?
C2 C3 C4 C5 -75.5(5) . . . . ?
C2 C3 C4 C7 32.5(5) . . . . ?
C3 C4 C5 C6 63.5(5) . . . . ?
C3 C4 C7 C1 -54.1(4) . . . . ?
C3 C4 C7 C8 62.5(5) . . . . ?
C3 C4 C7 C9 -173.4(4) . . . . ?
C4 C5 C6 N1 126.3(4) . . . . ?
C4 C5 C6 C1 10.7(5) . . . . ?
C5 C4 C7 C1 58.9(4) . . . . ?
C5 C4 C7 C8 175.4(4) . . . . ?
C5 C4 C7 C9 -60.5(5) . . . . ?
C6 N1 C11 C12 -85.4(5) . . . . ?
C6 N1 C11 C18 43.3(5) . . . . ?
C6 C1 C2 C3 68.1(4) . . . . ?
C6 C1 C7 C4 -50.8(4) . . . . ?
C6 C1 C7 C8 -168.4(4) . . . . ?
C6 C1 C7 C9 69.0(5) . . . . ?
C6 C1 C10 S1 0.8(4) . . . . ?
C7 C1 C2 C3 -39.7(4) . . . . ?
C7 C1 C6 N1 -97.4(4) . . . . ?
C7 C1 C6 C5 26.2(5) . . . . ?
C7 C1 C10 S1 117.2(4) . . . . ?
C7 C4 C5 C6 -44.9(4) . . . . ?
C10 S1 N1 C6 41.6(3) . . . . ?
C10 S1 N1 C11 177.2(3) . . . . ?
C10 C1 C2 C3 -170.3(4) . . . . ?
C10 C1 C6 N1 27.1(5) . . . . ?
C10 C1 C6 C5 150.7(4) . . . . ?
C10 C1 C7 C4 -169.9(4) . . . . ?
C10 C1 C7 C8 72.5(5) . . . . ?
C10 C1 C7 C9 -50.1(5) . . . . ?
C11 N1 C6 C1 -175.7(4) . . . . ?
C11 N1 C6 C5 69.7(5) . . . . ?
C11 C12 C13 C14 176.7(4) . . . . ?
C11 C12 C17 C16 -177.0(4) . . . . ?
C12 C11 C18 Se1 -70.3(4) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C12 C17 C16 -0.5(7) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 C12 0.6(7) . . . . ?
C17 C12 C13 C14 0.5(6) . . . . ?
C18 C11 C12 C13 -14.0(6) . . . . ?
C18 C11 C12 C17 162.2(4) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C19 C24 C23 -1.2(7) . . . . ?
C20 C21 C22 C23 -2.5(7) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C22 C23 C24 C19 0.6(8) . . . . ?
C24 C19 C20 C21 0.0(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.011(9)
2 -0.011(9)
