#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/85/1518507.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_1518507
loop_
_publ_author_name
'Vummaleti, Sai V. C.'
'Nelson, David J.'
'Poater, Albert'
'Gómez-Suárez, Adrián'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Nolan, Steven P.'
'Cavallo, Luigi'
_publ_section_title
;
 What can NMR spectroscopy of selenoureas and phosphinidenes teach us
 about the π-accepting abilities of N-heterocyclic carbenes?
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1895
_journal_paper_doi               10.1039/C4SC03264K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C27 H34 Cl2 N2 Se'
_chemical_formula_sum            'C27 H34 Cl2 N2 Se'
_chemical_formula_weight         536.44
_chemical_name_systematic        '[Se(IPrCl)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-09-17 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.080(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.366(3)
_cell_length_b                   9.4565(13)
_cell_length_c                   21.295(3)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.02
_cell_volume                     3305.0(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19230
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         2.380
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone, pentane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.49
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1423P)²+5.5523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                2677
_reflns_number_total             3026
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4sc03264k2.cif
_cod_data_source_block           '[Se(IPrCl)]'
_cod_depositor_comments
'Adding full bibliography for 1518501--1518512.cif.'
_cod_original_cell_volume        3305.0(8)
_cod_database_code               1518507
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,-Z
3 -X,-Y,-Z
4 1/2+X,-Y,+Z
5 1/2+X,1/2+Y,1/2+Z
6 -X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,1/2-Z
8 +X,1/2-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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.75 0.50449(6) 0.5 0.0364(3) Uani 1 4 d .
Cl1 Cl 0.64530(7) 1.06180(12) 0.49063(7) 0.0432(4) Uani 1 8 d .
N2 N 0.6853(2) 0.7851(4) 0.49354(18) 0.0269(7) Uani 1 8 d .
C1 C 0.75 0.6981(6) 0.5 0.0271(12) Uani 1 4 d .
C3 C 0.7104(3) 0.9255(4) 0.4960(2) 0.0302(9) Uani 1 8 d .
C4 C 0.6032(3) 0.7397(5) 0.4858(2) 0.0269(9) Uani 1 8 d .
C5 C 0.5780(3) 0.7402(5) 0.5414(2) 0.0306(9) Uani 1 8 d .
C6 C 0.4987(3) 0.6970(5) 0.5328(3) 0.0373(11) Uani 1 8 d .
C7 C 0.4472(3) 0.6582(5) 0.4705(3) 0.0394(11) Uani 1 8 d .
C8 C 0.4733(3) 0.6618(5) 0.4162(3) 0.0380(11) Uani 1 8 d .
C9 C 0.5531(3) 0.7015(5) 0.4226(2) 0.0321(10) Uani 1 8 d .
C10 C 0.6347(3) 0.7849(6) 0.6098(2) 0.0413(12) Uani 1 8 d .
C11 C 0.5929(5) 0.8907(8) 0.6427(4) 0.070(2) Uani 1 8 d .
C12 C 0.6649(5) 0.6559(8) 0.6541(3) 0.0669(19) Uani 1 8 d .
C13 C 0.5819(3) 0.7030(6) 0.3627(2) 0.0403(11) Uani 1 8 d .
C14 C 0.5448(5) 0.8262(8) 0.3167(3) 0.070(2) Uani 1 8 d .
C15 C 0.5619(6) 0.5639(8) 0.3242(4) 0.069(2) Uani 1 8 d .
H6 H 0.47963 0.69423 0.56981 0.0448 Uiso 1 8 calc R
H7 H 0.39321 0.62857 0.46524 0.0473 Uiso 1 8 calc R
H8 H 0.4367 0.63699 0.37369 0.0456 Uiso 1 8 calc R
H10 H 0.68315 0.83269 0.60373 0.0496 Uiso 1 8 calc R
H11A H 0.56755 0.96589 0.61109 0.0842 Uiso 1 8 calc R
H11B H 0.63347 0.9319 0.68194 0.0842 Uiso 1 8 calc R
H11C H 0.55107 0.84181 0.6562 0.0842 Uiso 1 8 calc R
H12A H 0.69094 0.58955 0.63186 0.0803 Uiso 1 8 calc R
H12B H 0.61875 0.60939 0.66236 0.0803 Uiso 1 8 calc R
H12C H 0.70454 0.68579 0.6964 0.0803 Uiso 1 8 calc R
H13 H 0.64248 0.71498 0.37884 0.0483 Uiso 1 8 calc R
H14A H 0.5608 0.8203 0.27674 0.0836 Uiso 1 8 calc R
H14B H 0.56432 0.91557 0.33973 0.0836 Uiso 1 8 calc R
H14C H 0.48525 0.82212 0.3041 0.0836 Uiso 1 8 calc R
H15A H 0.59151 0.55925 0.29218 0.0834 Uiso 1 8 calc R
H15B H 0.50323 0.55893 0.30056 0.0834 Uiso 1 8 calc R
H15C H 0.5783 0.48446 0.3553 0.0834 Uiso 1 8 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_3
C1 N2 C3 109.6(4) yes .
C1 N2 C4 125.6(4) yes .
C3 N2 C4 124.8(4) yes .
Se1 C1 N2 127.1(2) yes .
Se1 C1 N2 127.1(2) yes 2_656
N2 C1 N2 105.7(4) yes 2_656
Cl1 C3 N2 122.0(4) yes .
Cl1 C3 C3 130.4(4) yes 2_656
N2 C3 C3 107.6(4) yes 2_656
N2 C4 C5 118.3(4) yes .
N2 C4 C9 118.0(5) yes .
C5 C4 C9 123.6(4) yes .
C4 C5 C6 117.4(4) yes .
C4 C5 C10 122.0(4) yes .
C6 C5 C10 120.6(5) yes .
C5 C6 C7 120.4(6) yes .
C6 C7 C8 120.8(5) yes .
C7 C8 C9 120.9(4) yes .
C4 C9 C8 116.8(5) yes .
C4 C9 C13 122.5(4) yes .
C8 C9 C13 120.7(4) yes .
C5 C10 C11 111.2(5) yes .
C5 C10 C12 110.6(4) yes .
C11 C10 C12 111.0(5) yes .
C9 C13 C14 111.1(5) yes .
C9 C13 C15 111.3(5) yes .
C14 C13 C15 109.9(5) yes .
C5 C6 H6 119.814 no .
C7 C6 H6 119.809 no .
C6 C7 H7 119.588 no .
C8 C7 H7 119.583 no .
C7 C8 H8 119.545 no .
C9 C8 H8 119.532 no .
C5 C10 H10 107.945 no .
C11 C10 H10 107.935 no .
C12 C10 H10 107.946 no .
C10 C11 H11A 109.463 no .
C10 C11 H11B 109.477 no .
C10 C11 H11C 109.471 no .
H11A C11 H11B 109.473 no .
H11A C11 H11C 109.467 no .
H11B C11 H11C 109.476 no .
C10 C12 H12A 109.469 no .
C10 C12 H12B 109.472 no .
C10 C12 H12C 109.466 no .
H12A C12 H12B 109.477 no .
H12A C12 H12C 109.466 no .
H12B C12 H12C 109.477 no .
C9 C13 H13 108.131 no .
C14 C13 H13 108.143 no .
C15 C13 H13 108.137 no .
C13 C14 H14A 109.472 no .
C13 C14 H14B 109.464 no .
C13 C14 H14C 109.472 no .
H14A C14 H14B 109.471 no .
H14A C14 H14C 109.481 no .
H14B C14 H14C 109.469 no .
C13 C15 H15A 109.462 no .
C13 C15 H15B 109.478 no .
C13 C15 H15C 109.476 no .
H15A C15 H15B 109.465 no .
H15A C15 H15C 109.468 no .
H15B C15 H15C 109.478 no .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Se1 C1 1.831(6) yes .
Cl1 C3 1.693(5) yes .
N2 C1 1.362(5) yes .
N2 C3 1.393(5) yes .
N2 C4 1.446(6) yes .
C3 C3 1.331(7) yes 2_656
C4 C5 1.391(8) yes .
C4 C9 1.390(6) yes .
C5 C6 1.391(7) yes .
C5 C10 1.527(6) yes .
C6 C7 1.385(7) yes .
C7 C8 1.373(9) yes .
C8 C9 1.398(7) yes .
C9 C13 1.515(8) yes .
C10 C11 1.533(11) yes .
C10 C12 1.526(9) yes .
C13 C14 1.523(9) yes .
C13 C15 1.528(9) yes .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C10 H10 1.000 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13 1.000 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15A 0.980 no .
C15 H15B 0.980 no .
C15 H15C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Se1 C4 3.321(4) no .
Se1 C4 3.321(4) no 2_656
Cl1 Cl1 3.5263(19) no 2_656
Cl1 C4 3.126(4) no .
Cl1 C5 3.551(5) no .
N2 C4 3.578(6) no 2_656
N2 C10 2.886(7) no .
N2 C13 2.884(6) no .
C1 C3 2.251(7) no 2_656
C1 C4 2.498(5) no 2_656
C1 C5 3.402(5) no .
C1 C5 3.402(5) no 2_656
C1 C9 3.275(4) no .
C1 C9 3.275(4) no 2_656
C1 C13 3.390(4) no .
C1 C13 3.390(4) no 2_656
C3 C4 3.591(6) no 2_656
C3 C5 3.276(7) no .
C3 C9 3.405(6) no .
C3 C10 3.383(8) no .
C4 C7 2.732(7) no .
C4 C12 3.480(8) no .
C4 C14 3.503(8) no .
C5 C8 2.792(6) no .
C6 C9 2.802(8) no .
C6 C11 3.002(9) no .
C6 C12 3.207(8) no .
C8 C14 3.188(11) no .
C8 C15 3.005(11) no .
Cl1 C6 3.299(5) no 3_676
Cl1 C7 3.339(5) no 3_676
C6 Cl1 3.299(5) no 3_676
C6 C7 3.495(7) no 3_666
C6 C8 3.548(7) no 3_666
C7 Cl1 3.339(5) no 3_676
C7 C6 3.495(7) no 3_666
C7 C7 3.519(7) no 3_666
C8 C6 3.548(7) no 3_666
Se1 H12A 3.3862 no .
Se1 H12A 3.3862 no 2_656
Se1 H13 3.3100 no .
Se1 H13 3.3100 no 2_656
Se1 H15C 3.5235 no .
Se1 H15C 3.5235 no 2_656
Cl1 H10 3.1451 no .
Cl1 H11A 3.3898 no .
Cl1 H14B 3.3558 no .
N2 H10 2.4018 no .
N2 H10 3.5780 no 2_656
N2 H12A 3.4521 no .
N2 H13 2.4023 no .
N2 H13 3.3843 no 2_656
N2 H14B 3.4882 no .
C1 H10 3.0860 no .
C1 H10 3.0860 no 2_656
C1 H12A 3.4458 no .
C1 H12A 3.4458 no 2_656
C1 H13 2.6494 no .
C1 H13 2.6494 no 2_656
C3 H10 2.6385 no .
C3 H10 3.3573 no 2_656
C3 H13 3.1074 no .
C3 H14B 3.4642 no .
C4 H6 3.2412 no .
C4 H8 3.2388 no .
C4 H10 2.5944 no .
C4 H12A 3.3039 no .
C4 H13 2.5922 no .
C4 H14B 3.3943 no .
C4 H15C 3.5979 no .
C5 H7 3.2626 no .
C5 H11A 2.6394 no .
C5 H11B 3.3593 no .
C5 H11C 2.8047 no .
C5 H12A 2.6674 no .
C5 H12B 2.7338 no .
C5 H12C 3.3532 no .
C6 H8 3.2517 no .
C6 H10 3.3208 no .
C6 H11A 3.0613 no .
C6 H11C 2.8367 no .
C6 H12A 3.4682 no .
C6 H12B 2.9815 no .
C8 H6 3.2518 no .
C8 H13 3.3228 no .
C8 H14B 3.5479 no .
C8 H14C 2.8916 no .
C8 H15B 2.8487 no .
C8 H15C 3.0597 no .
C9 H7 3.2649 no .
C9 H14A 3.3462 no .
C9 H14B 2.7336 no .
C9 H14C 2.6668 no .
C9 H15A 3.3435 no .
C9 H15B 2.8019 no .
C9 H15C 2.6209 no .
C10 H6 2.6862 no .
C11 H6 2.7815 no .
C11 H12A 3.3639 no .
C11 H12B 2.7070 no .
C11 H12C 2.7143 no .
C12 H6 3.1516 no .
C12 H11A 3.3588 no .
C12 H11B 2.7707 no .
C12 H11C 2.6577 no .
C13 H8 2.6820 no .
C14 H8 3.1121 no .
C14 H15A 2.7538 no .
C14 H15B 2.6202 no .
C14 H15C 3.3387 no .
C15 H8 2.7955 no .
C15 H14A 2.6244 no .
C15 H14B 3.3404 no .
C15 H14C 2.7469 no .
H6 H7 2.3263 no .
H6 H11A 2.9709 no .
H6 H11C 2.3193 no .
H6 H12B 2.6929 no .
H7 H8 2.3109 no .
H8 H14C 2.6055 no .
H8 H15B 2.3412 no .
H8 H15C 2.9850 no .
H10 H11A 2.4181 no .
H10 H11B 2.3104 no .
H10 H11C 2.8623 no .
H10 H12A 2.3687 no .
H10 H12B 2.8603 no .
H10 H12C 2.3416 no .
H10 H13 3.1324 no 2_656
H11A H12B 3.5656 no .
H11B H12B 3.0775 no .
H11B H12C 2.6050 no .
H11C H12A 3.5612 no .
H11C H12B 2.4756 no .
H11C H12C 2.9191 no .
H12A H13 3.2029 no 2_656
H12C H13 3.5333 no 2_656
H13 H14A 2.3906 no .
H13 H14B 2.3227 no .
H13 H14C 2.8590 no .
H13 H15A 2.3000 no .
H13 H15B 2.8581 no .
H13 H15C 2.4249 no .
H14A H15A 2.5243 no .
H14A H15B 2.7744 no .
H14A H15C 3.5560 no .
H14B H15A 3.5937 no .
H14B H15B 3.5520 no .
H14C H15A 3.1552 no .
H14C H15B 2.5126 no .
H14C H15C 3.5838 no .
Se1 H7 3.0854 no 3_666
Se1 H7 3.0854 no 4_565
Cl1 H6 3.1402 no 3_676
Cl1 H7 3.2116 no 3_676
C5 H7 3.5323 no 3_666
C6 H7 3.5996 no 3_666
C6 H15C 3.5352 no 3_666
C7 H12A 3.5461 no 3_666
C8 H6 3.4544 no 3_666
C8 H12A 3.5955 no 3_666
C8 H12B 3.1912 no 3_666
C11 H14B 3.4091 no 3_676
C11 H14C 3.3923 no 3_676
C11 H15A 3.2255 no 8_565
C12 H8 3.2330 no 3_666
C12 H12C 3.5778 no 7_666
C14 H11A 3.4631 no 3_676
C14 H15A 3.4993 no 6_655
C14 H15B 3.2269 no 6_655
C15 H6 3.5549 no 3_666
C15 H14A 3.3882 no 6_645
C15 H14C 3.4505 no 6_645
H6 Cl1 3.1402 no 3_676
H6 C8 3.4544 no 3_666
H6 C15 3.5549 no 3_666
H6 H8 3.4966 no 3_666
H6 H15B 3.5921 no 3_666
H6 H15C 2.7313 no 3_666
H7 Se1 3.0854 no 3_666
H7 Cl1 3.2116 no 3_676
H7 C5 3.5323 no 3_666
H7 C6 3.5996 no 3_666
H7 H12A 2.9479 no 3_666
H7 H12B 3.4816 no 3_666
H8 C12 3.2330 no 3_666
H8 H6 3.4966 no 3_666
H8 H12A 3.0570 no 3_666
H8 H12B 2.5420 no 3_666
H11A C14 3.4631 no 3_676
H11A H14B 3.0275 no 3_676
H11A H14C 3.0338 no 3_676
H11B H12C 3.3316 no 7_666
H11B H14C 3.1860 no 3_676
H11B H15A 2.6772 no 8_565
H11C H14A 2.9469 no 8_565
H11C H14B 3.0660 no 3_676
H11C H14C 3.4002 no 3_676
H11C H15A 2.9025 no 8_565
H11C H15B 3.5625 no 8_565
H12A C7 3.5461 no 3_666
H12A C8 3.5955 no 3_666
H12A H7 2.9479 no 3_666
H12A H8 3.0570 no 3_666
H12B C8 3.1912 no 3_666
H12B H7 3.4816 no 3_666
H12B H8 2.5420 no 3_666
H12B H14A 2.9984 no 8_565
H12B H15B 2.9560 no 3_666
H12B H15C 3.4348 no 3_666
H12C C12 3.5778 no 7_666
H12C H11B 3.3316 no 7_666
H12C H12C 2.6120 no 7_666
H12C H14A 3.4574 no 8_565
H14A C15 3.3882 no 6_655
H14A H11C 2.9469 no 8_564
H14A H12B 2.9984 no 8_564
H14A H12C 3.4574 no 8_564
H14A H15A 3.4232 no 6_655
H14A H15B 2.8003 no 6_655
H14A H15C 3.4221 no 6_655
H14B C11 3.4091 no 3_676
H14B H11A 3.0275 no 3_676
H14B H11C 3.0660 no 3_676
H14B H15A 3.4771 no 6_655
H14B H15B 3.1381 no 6_655
H14C C11 3.3923 no 3_676
H14C C15 3.4505 no 6_655
H14C H11A 3.0338 no 3_676
H14C H11B 3.1860 no 3_676
H14C H11C 3.4002 no 3_676
H14C H15A 3.0368 no 6_655
H14C H15B 3.2115 no 6_655
H14C H15C 3.5564 no 6_655
H15A C11 3.2255 no 8_564
H15A C14 3.4993 no 6_645
H15A H11B 2.6772 no 8_564
H15A H11C 2.9025 no 8_564
H15A H14A 3.4232 no 6_645
H15A H14B 3.4771 no 6_645
H15A H14C 3.0368 no 6_645
H15B C14 3.2269 no 6_645
H15B H6 3.5921 no 3_666
H15B H11C 3.5625 no 8_564
H15B H12B 2.9560 no 3_666
H15B H14A 2.8003 no 6_645
H15B H14B 3.1381 no 6_645
H15B H14C 3.2115 no 6_645
H15C C6 3.5352 no 3_666
H15C H6 2.7313 no 3_666
H15C H12B 3.4348 no 3_666
H15C H14A 3.4221 no 6_645
H15C H14C 3.5564 no 6_645
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_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N2 C3 Cl1 -179.1(3) no . .
C1 N2 C3 C3 -0.0(5) no . 2_656
C3 N2 C1 Se1 -180.0(2) no . .
C3 N2 C1 N2 0.0(3) no . 2_656
C1 N2 C4 C5 99.5(4) no . .
C1 N2 C4 C9 -82.2(4) no . .
C4 N2 C1 Se1 0.4(5) no . .
C4 N2 C1 N2 -179.6(3) no . 2_656
C3 N2 C4 C5 -80.0(5) no . .
C3 N2 C4 C9 98.3(5) no . .
C4 N2 C3 Cl1 0.5(6) no . .
C4 N2 C3 C3 179.5(4) no . 2_656
Cl1 C3 C3 Cl1 -2.1(8) no 2_656 2_656
Cl1 C3 C3 N2 179.0(4) no 2_656 2_656
N2 C3 C3 Cl1 179.0(4) no 2_656 2_656
N2 C3 C3 N2 0.0(5) no 2_656 2_656
N2 C4 C5 C6 179.6(3) no . .
N2 C4 C5 C10 -1.0(6) no . .
N2 C4 C9 C8 -178.3(3) no . .
N2 C4 C9 C13 1.3(6) no . .
C5 C4 C9 C8 -0.1(6) no . .
C5 C4 C9 C13 179.5(4) no . .
C9 C4 C5 C6 1.4(6) no . .
C9 C4 C5 C10 -179.1(4) no . .
C4 C5 C6 C7 -1.2(6) no . .
C4 C5 C10 C11 131.8(4) no . .
C4 C5 C10 C12 -104.3(5) no . .
C6 C5 C10 C11 -48.7(6) no . .
C6 C5 C10 C12 75.1(6) no . .
C10 C5 C6 C7 179.3(4) no . .
C5 C6 C7 C8 -0.2(7) no . .
C6 C7 C8 C9 1.6(7) no . .
C7 C8 C9 C4 -1.4(7) no . .
C7 C8 C9 C13 179.0(4) no . .
C4 C9 C13 C14 -107.0(5) no . .
C4 C9 C13 C15 130.2(4) no . .
C8 C9 C13 C14 72.6(5) no . .
C8 C9 C13 C15 -50.2(6) no . .
