data_c10-dns-colorless
_audit_creation_date               2020-05-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C40 H52 Se'
_chemical_formula_sum              'C40 H52 Se'
_chemical_formula_weight           611.77
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se' 'Se' -0.7943 1.1372
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     4.7733(3)
_cell_length_b                     14.9798(8)
_cell_length_c                     46.865(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.758(7)
_cell_angle_gamma                  90
_cell_volume                       3349.4(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4405
_cell_measurement_temperature      296.15
_cell_measurement_theta_max        68.23
_cell_measurement_theta_min        3.77
_shelx_estimated_absorpt_T_max     0.920
_shelx_estimated_absorpt_T_min     0.283
_exptl_absorpt_coefficient_mu      1.687
_exptl_absorpt_correction_T_max    0.919
_exptl_absorpt_correction_T_min    0.563
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.213
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1304
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0511
_diffrn_reflns_av_unetI/netI       0.0306
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         5
_diffrn_reflns_limit_h_min         -5
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         56
_diffrn_reflns_limit_l_min         -55
_diffrn_reflns_number              13993
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          67.687
_diffrn_reflns_theta_max           68.234
_diffrn_reflns_theta_min           3.775
_diffrn_ambient_temperature        296.15
_diffrn_detector                   'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean   10.0
_diffrn_detector_type              'Imaging plate area detector'
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    RAPID
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    'multi-layer mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54187
_diffrn_source                     'rotating anode X-ray generator'
_diffrn_source_type                'MicroMax 007'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2796
_reflns_number_total               3056
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.402
_refine_diff_density_min           -0.283
_refine_diff_density_rms           0.068
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.066
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       186
_refine_ls_number_reflns           3056
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0391
_refine_ls_R_factor_gt             0.0350
_refine_ls_restrained_S_all        1.066
_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)+(0.0557P)²+1.9245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0925
_refine_ls_wR_factor_ref           0.1010
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B)
2.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C8(H8), C10(H10)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Se1 Se 0.000000 0.42602(2) 0.250000 0.04855(14) Uani 1 2 d S T P . .
 C2 C 0.1929(4) 0.51764(14) 0.27047(4) 0.0413(4) Uani 1 1 d . . . . .
 C3 C 0.3956(4) 0.50487(14) 0.29172(4) 0.0442(5) Uani 1 1 d . . . . .
 H3 H 0.448423 0.447502 0.297239 0.053 Uiso 1 1 calc R U . . .
 C4 C 0.5210(4) 0.57973(13) 0.30491(4) 0.0416(4) Uani 1 1 d . . . . .
 C5 C 0.7338(4) 0.57044(15) 0.32690(4) 0.0459(5) Uani 1 1 d . . . . .
 H5 H 0.791757 0.513489 0.332337 0.055 Uiso 1 1 calc R U . . .
 C6 C 0.8533(4) 0.64217(16) 0.34003(4) 0.0457(5) Uani 1 1 d . . . . .
 C7 C 0.7644(5) 0.72887(16) 0.33166(4) 0.0507(5) Uani 1 1 d . . . . .
 H7 H 0.844203 0.778484 0.340646 0.061 Uiso 1 1 calc R U . . .
 C8 C 0.5623(4) 0.74078(15) 0.31051(4) 0.0481(5) Uani 1 1 d . . . . .
 H8 H 0.508047 0.798273 0.305294 0.058 Uiso 1 1 calc R U . . .
 C9 C 0.4362(4) 0.66688(14) 0.29662(4) 0.0404(4) Uani 1 1 d . . . . .
 C10 C 0.2276(4) 0.67708(14) 0.27459(4) 0.0411(4) Uani 1 1 d . . . . .
 H10 H 0.171759 0.734043 0.268935 0.049 Uiso 1 1 calc R U . . .
 C11 C 0.1078(4) 0.60409(14) 0.26159(4) 0.0382(4) Uani 1 1 d . . . . .
 C12 C 1.0664(4) 0.63130(17) 0.36434(4) 0.0496(5) Uani 1 1 d . . . . .
 H12A H 1.213361 0.675462 0.362486 0.060 Uiso 1 1 calc R U . . .
 H12B H 1.151412 0.572633 0.363252 0.060 Uiso 1 1 calc R U . . .
 C13 C 0.9329(4) 0.64213(15) 0.39320(4) 0.0450(5) Uani 1 1 d . . . . .
 H13A H 0.855482 0.701841 0.394393 0.054 Uiso 1 1 calc R U . . .
 H13B H 0.778766 0.600227 0.394368 0.054 Uiso 1 1 calc R U . . .
 C14 C 0.9923(4) 0.63709(14) 0.44706(4) 0.0433(4) Uani 1 1 d . . . . .
 H14A H 0.838091 0.595038 0.447692 0.052 Uiso 1 1 calc R U . . .
 H14B H 0.914161 0.696695 0.448259 0.052 Uiso 1 1 calc R U . . .
 C15 C 1.1864(4) 0.62155(14) 0.47300(4) 0.0426(4) Uani 1 1 d . . . . .
 H15A H 1.264528 0.561926 0.471863 0.051 Uiso 1 1 calc R U . . .
 H15B H 1.340575 0.663633 0.472435 0.051 Uiso 1 1 calc R U . . .
 C16 C 1.0437(4) 0.63145(14) 0.50123(4) 0.0430(4) Uani 1 1 d . . . . .
 H16A H 0.889134 0.589515 0.501750 0.052 Uiso 1 1 calc R U . . .
 H16B H 0.966073 0.691132 0.502374 0.052 Uiso 1 1 calc R U . . .
 C17 C 1.2362(4) 0.61573(15) 0.52719(4) 0.0447(5) Uani 1 1 d . . . . .
 H17A H 1.313464 0.555981 0.526094 0.054 Uiso 1 1 calc R U . . .
 H17B H 1.391070 0.657560 0.526666 0.054 Uiso 1 1 calc R U . . .
 C18 C 1.0931(4) 0.62591(15) 0.55539(4) 0.0463(5) Uani 1 1 d . . . . .
 H18A H 0.938293 0.584057 0.555920 0.056 Uiso 1 1 calc R U . . .
 H18B H 1.015746 0.685647 0.556483 0.056 Uiso 1 1 calc R U . . .
 C19 C 1.2857(5) 0.61024(17) 0.58136(4) 0.0548(5) Uani 1 1 d . . . . .
 H19A H 1.361475 0.550274 0.580378 0.066 Uiso 1 1 calc R U . . .
 H19B H 1.441493 0.651677 0.580735 0.066 Uiso 1 1 calc R U . . .
 C20 C 1.1424(7) 0.6214(2) 0.60960(5) 0.0746(8) Uani 1 1 d . . . . .
 H20A H 1.275130 0.610627 0.625021 0.090 Uiso 1 1 calc R U . . .
 H20B H 1.070764 0.681078 0.611004 0.090 Uiso 1 1 calc R U . . .
 H20C H 0.990673 0.579583 0.610646 0.090 Uiso 1 1 calc R U . . .
 C22 C 1.1326(4) 0.62735(15) 0.41863(4) 0.0434(4) Uani 1 1 d . . . . .
 H22A H 1.212383 0.567970 0.417397 0.052 Uiso 1 1 calc R U . . .
 H22B H 1.285065 0.669996 0.417770 0.052 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Se1 C2 1.897(2) . ?
 Se1 C2 1.897(2) 2 ?
 C2 C3 1.380(3) . ?
 C2 C11 1.416(3) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.406(3) . ?
 C4 C5 1.431(3) . ?
 C4 C9 1.418(3) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.355(3) . ?
 C6 C7 1.418(3) . ?
 C6 C12 1.513(2) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.373(3) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.410(3) . ?
 C9 C10 1.420(2) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.368(3) . ?
 C11 C11 1.473(3) 2 ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C13 1.521(3) . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C22 1.519(2) . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C15 1.523(3) . ?
 C14 C22 1.517(3) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C16 1.514(3) . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 C17 1.520(3) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C18 1.514(3) . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C18 C19 1.521(3) . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C19 C20 1.518(3) . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?

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
 C2 Se1 C2 87.30(12) . 2 ?
 C3 C2 Se1 125.68(16) . . ?
 C3 C2 C11 121.82(19) . . ?
 C11 C2 Se1 112.49(13) . . ?
 C2 C3 H3 120.4 . . ?
 C2 C3 C4 119.10(19) . . ?
 C4 C3 H3 120.4 . . ?
 C3 C4 C5 121.48(18) . . ?
 C3 C4 C9 120.00(18) . . ?
 C9 C4 C5 118.52(18) . . ?
 C4 C5 H5 119.0 . . ?
 C6 C5 C4 122.0(2) . . ?
 C6 C5 H5 119.0 . . ?
 C5 C6 C7 118.83(18) . . ?
 C5 C6 C12 121.4(2) . . ?
 C7 C6 C12 119.7(2) . . ?
 C6 C7 H7 119.5 . . ?
 C8 C7 C6 121.1(2) . . ?
 C8 C7 H7 119.5 . . ?
 C7 C8 H8 119.6 . . ?
 C7 C8 C9 120.8(2) . . ?
 C9 C8 H8 119.6 . . ?
 C4 C9 C10 119.10(19) . . ?
 C8 C9 C4 118.82(17) . . ?
 C8 C9 C10 122.09(19) . . ?
 C9 C10 H10 119.6 . . ?
 C11 C10 C9 120.78(19) . . ?
 C11 C10 H10 119.6 . . ?
 C2 C11 C11 113.85(11) . 2 ?
 C10 C11 C2 119.18(17) . . ?
 C10 C11 C11 126.96(11) . 2 ?
 C6 C12 H12A 109.3 . . ?
 C6 C12 H12B 109.3 . . ?
 C6 C12 C13 111.58(16) . . ?
 H12A C12 H12B 108.0 . . ?
 C13 C12 H12A 109.3 . . ?
 C13 C12 H12B 109.3 . . ?
 C12 C13 H13A 108.7 . . ?
 C12 C13 H13B 108.7 . . ?
 H13A C13 H13B 107.6 . . ?
 C22 C13 C12 114.32(16) . . ?
 C22 C13 H13A 108.7 . . ?
 C22 C13 H13B 108.7 . . ?
 H14A C14 H14B 107.6 . . ?
 C15 C14 H14A 108.7 . . ?
 C15 C14 H14B 108.7 . . ?
 C22 C14 H14A 108.7 . . ?
 C22 C14 H14B 108.7 . . ?
 C22 C14 C15 114.35(16) . . ?
 C14 C15 H15A 108.8 . . ?
 C14 C15 H15B 108.8 . . ?
 H15A C15 H15B 107.7 . . ?
 C16 C15 C14 113.81(16) . . ?
 C16 C15 H15A 108.8 . . ?
 C16 C15 H15B 108.8 . . ?
 C15 C16 H16A 108.7 . . ?
 C15 C16 H16B 108.7 . . ?
 C15 C16 C17 114.04(17) . . ?
 H16A C16 H16B 107.6 . . ?
 C17 C16 H16A 108.7 . . ?
 C17 C16 H16B 108.7 . . ?
 C16 C17 H17A 108.8 . . ?
 C16 C17 H17B 108.8 . . ?
 H17A C17 H17B 107.7 . . ?
 C18 C17 C16 113.91(17) . . ?
 C18 C17 H17A 108.8 . . ?
 C18 C17 H17B 108.8 . . ?
 C17 C18 H18A 108.8 . . ?
 C17 C18 H18B 108.8 . . ?
 C17 C18 C19 113.91(18) . . ?
 H18A C18 H18B 107.7 . . ?
 C19 C18 H18A 108.8 . . ?
 C19 C18 H18B 108.8 . . ?
 C18 C19 H19A 108.8 . . ?
 C18 C19 H19B 108.8 . . ?
 H19A C19 H19B 107.7 . . ?
 C20 C19 C18 113.8(2) . . ?
 C20 C19 H19A 108.8 . . ?
 C20 C19 H19B 108.8 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C13 C22 H22A 109.0 . . ?
 C13 C22 H22B 109.0 . . ?
 C14 C22 C13 113.07(16) . . ?
 C14 C22 H22A 109.0 . . ?
 C14 C22 H22B 109.0 . . ?
 H22A C22 H22B 107.8 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Se1 C2 C3 C4 179.78(14) . . . . ?
 Se1 C2 C11 C10 179.58(14) . . . . ?
 Se1 C2 C11 C11 -0.6(3) . . . 2 ?
 C2 Se1 C2 C3 -179.6(2) 2 . . . ?
 C2 Se1 C2 C11 0.23(9) 2 . . . ?
 C2 C3 C4 C5 -179.48(18) . . . . ?
 C2 C3 C4 C9 0.9(3) . . . . ?
 C3 C2 C11 C10 -0.6(3) . . . . ?
 C3 C2 C11 C11 179.2(2) . . . 2 ?
 C3 C4 C5 C6 -179.08(19) . . . . ?
 C3 C4 C9 C8 179.01(18) . . . . ?
 C3 C4 C9 C10 -1.1(3) . . . . ?
 C4 C5 C6 C7 0.0(3) . . . . ?
 C4 C5 C6 C12 176.58(18) . . . . ?
 C4 C9 C10 C11 0.4(3) . . . . ?
 C5 C4 C9 C8 -0.7(3) . . . . ?
 C5 C4 C9 C10 179.26(17) . . . . ?
 C5 C6 C7 C8 -0.5(3) . . . . ?
 C5 C6 C12 C13 -98.3(2) . . . . ?
 C6 C7 C8 C9 0.4(3) . . . . ?
 C6 C12 C13 C22 177.05(19) . . . . ?
 C7 C6 C12 C13 78.3(3) . . . . ?
 C7 C8 C9 C4 0.2(3) . . . . ?
 C7 C8 C9 C10 -179.73(18) . . . . ?
 C8 C9 C10 C11 -179.64(18) . . . . ?
 C9 C4 C5 C6 0.6(3) . . . . ?
 C9 C10 C11 C2 0.4(3) . . . . ?
 C9 C10 C11 C11 -179.4(2) . . . 2 ?
 C11 C2 C3 C4 0.0(3) . . . . ?
 C12 C6 C7 C8 -177.14(18) . . . . ?
 C12 C13 C22 C14 -179.04(19) . . . . ?
 C14 C15 C16 C17 179.82(18) . . . . ?
 C15 C14 C22 C13 179.30(18) . . . . ?
 C15 C16 C17 C18 179.85(17) . . . . ?
 C16 C17 C18 C19 -179.97(19) . . . . ?
 C17 C18 C19 C20 179.4(2) . . . . ?
 C22 C14 C15 C16 -179.99(18) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
