#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004787.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_7004787
loop_
_publ_author_name
'Hua, Guoxiong'
'Zhang, Qingzhi'
'Li, Yang'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 From phenylalkylcyanamides to heterocyclic
 selenazadiphospholaminediselenides and
 carbamidoyl(phenyl)phosphinodiselenoic acids
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5563
_journal_page_last               5566
_journal_paper_doi               10.1039/b813406p
_journal_year                    2008
_chemical_formula_moiety         'C16 H19 N2 P Se2'
_chemical_formula_sum            'C16 H19 N2 P Se2'
_chemical_formula_weight         428.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.307(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.784(3)
_cell_length_b                   6.8434(7)
_cell_length_c                   23.320(4)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.2566
_cell_measurement_theta_min      1.2795
_cell_volume                     3440.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    PLATON
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.4741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+2.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                5755
_reflns_number_total             6871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813406p.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3440.1(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004787
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.05849(2) 0.40907(7) 0.45405(2) 0.01875(16) Uani 1 1 d . . .
Se22 Se 0.48678(2) 0.32741(6) 0.60277(2) 0.01976(16) Uani 1 1 d . . .
Se1 Se 0.14574(2) -0.02621(7) 0.42051(2) 0.02197(16) Uani 1 1 d . . .
Se21 Se 0.41519(2) -0.15836(8) 0.58817(3) 0.02917(18) Uani 1 1 d . . .
P1 P 0.12492(6) 0.18696(17) 0.48142(5) 0.0151(3) Uani 1 1 d . . .
P21 P 0.49372(6) 0.01983(17) 0.61743(6) 0.0182(3) Uani 1 1 d . . .
N23 N 0.61668(19) -0.0280(6) 0.58769(18) 0.0206(9) Uani 1 1 d . . .
C2 C 0.0892(2) 0.0506(7) 0.5395(2) 0.0171(9) Uani 1 1 d . . .
N3 N 0.07955(18) 0.1234(6) 0.58974(17) 0.0171(8) Uani 1 1 d . . .
C23 C 0.6615(3) -0.1195(8) 0.5537(2) 0.0281(12) Uani 1 1 d . . .
H23A H 0.6553 -0.2613 0.5525 0.042 Uiso 1 1 calc R . .
H23B H 0.7039 -0.0901 0.5719 0.042 Uiso 1 1 calc R . .
H23C H 0.6550 -0.0675 0.5141 0.042 Uiso 1 1 calc R . .
C36 C 0.5522(2) 0.0629(8) 0.7922(2) 0.0216(10) Uani 1 1 d . . .
H36 H 0.5613 0.1638 0.8202 0.026 Uiso 1 1 calc R . .
C28 C 0.7819(3) 0.6419(9) 0.6797(3) 0.0357(14) Uani 1 1 d . . .
H28 H 0.8250 0.6701 0.6827 0.043 Uiso 1 1 calc R . .
C16 C 0.2928(2) 0.2283(8) 0.5835(2) 0.0267(11) Uani 1 1 d . . .
H16 H 0.3204 0.1430 0.6067 0.032 Uiso 1 1 calc R . .
C12 C 0.1968(2) 0.2846(7) 0.5208(2) 0.0190(10) Uani 1 1 d . . .
C37 C 0.5355(2) 0.1105(7) 0.7340(2) 0.0197(10) Uani 1 1 d . . .
H37 H 0.5343 0.2434 0.7221 0.024 Uiso 1 1 calc R . .
C30 C 0.6841(3) 0.6985(8) 0.7106(3) 0.0291(12) Uani 1 1 d . . .
H30 H 0.6599 0.7646 0.7353 0.035 Uiso 1 1 calc R . .
C35 C 0.5557(2) -0.1308(8) 0.8096(2) 0.0246(11) Uani 1 1 d . . .
H35 H 0.5683 -0.1629 0.8492 0.030 Uiso 1 1 calc R . .
N2 N 0.0713(2) -0.1279(6) 0.52458(19) 0.0219(9) Uani 1 1 d D . .
C5 C 0.1475(2) 0.3284(7) 0.6611(2) 0.0239(11) Uani 1 1 d . . .
H5A H 0.1399 0.2267 0.6894 0.029 Uiso 1 1 calc R . .
H5B H 0.1868 0.2959 0.6466 0.029 Uiso 1 1 calc R . .
C25 C 0.6628(3) 0.3034(7) 0.5955(2) 0.0252(11) Uani 1 1 d . . .
H25A H 0.6928 0.2609 0.5699 0.030 Uiso 1 1 calc R . .
H25B H 0.6263 0.3596 0.5707 0.030 Uiso 1 1 calc R . .
N22 N 0.5390(2) -0.2103(6) 0.5380(2) 0.0271(10) Uani 1 1 d D . .
C11 C 0.1190(2) 0.5671(8) 0.7355(2) 0.0235(11) Uani 1 1 d . . .
H11 H 0.0893 0.4754 0.7449 0.028 Uiso 1 1 calc R . .
C14 C 0.2695(2) 0.5481(8) 0.5426(2) 0.0256(11) Uani 1 1 d . . .
H14 H 0.2814 0.6800 0.5378 0.031 Uiso 1 1 calc R . .
C26 C 0.6923(2) 0.4580(7) 0.6365(2) 0.0234(11) Uani 1 1 d . . .
C24 C 0.6424(2) 0.1266(7) 0.6279(2) 0.0212(10) Uani 1 1 d . . .
H24A H 0.6784 0.0745 0.6542 0.025 Uiso 1 1 calc R . .
H24B H 0.6106 0.1676 0.6519 0.025 Uiso 1 1 calc R . .
C6 C 0.1544(2) 0.5232(7) 0.6913(2) 0.0204(10) Uani 1 1 d . . .
C32 C 0.5204(2) -0.0378(7) 0.6933(2) 0.0167(9) Uani 1 1 d . . .
C17 C 0.2368(2) 0.1597(7) 0.5557(2) 0.0214(10) Uani 1 1 d . . .
H17 H 0.2254 0.0272 0.5603 0.026 Uiso 1 1 calc R . .
C7 C 0.1972(2) 0.6637(8) 0.6783(2) 0.0260(12) Uani 1 1 d . . .
H7 H 0.2210 0.6389 0.6480 0.031 Uiso 1 1 calc R . .
C9 C 0.1704(3) 0.8755(8) 0.7532(2) 0.0298(12) Uani 1 1 d . . .
H9 H 0.1768 0.9931 0.7749 0.036 Uiso 1 1 calc R . .
C4 C 0.0942(2) 0.3245(7) 0.6099(2) 0.0193(10) Uani 1 1 d . . .
H4A H 0.0568 0.3848 0.6220 0.023 Uiso 1 1 calc R . .
H4B H 0.1061 0.4028 0.5775 0.023 Uiso 1 1 calc R . .
C31 C 0.6565(2) 0.5593(7) 0.6721(2) 0.0242(11) Uani 1 1 d . . .
H31 H 0.6135 0.5326 0.6698 0.029 Uiso 1 1 calc R . .
C34 C 0.5408(2) -0.2777(7) 0.7691(2) 0.0242(11) Uani 1 1 d . . .
H34 H 0.5435 -0.4105 0.7810 0.029 Uiso 1 1 calc R . .
C15 C 0.3087(2) 0.4243(8) 0.5772(2) 0.0273(12) Uani 1 1 d . . .
H15 H 0.3468 0.4726 0.5969 0.033 Uiso 1 1 calc R . .
C13 C 0.2125(2) 0.4809(7) 0.5146(2) 0.0209(10) Uani 1 1 d . . .
H13 H 0.1848 0.5670 0.4917 0.025 Uiso 1 1 calc R . .
C22 C 0.5583(3) -0.0804(7) 0.5782(2) 0.0207(10) Uani 1 1 d . . .
C27 C 0.7563(3) 0.4996(8) 0.6411(2) 0.0269(12) Uani 1 1 d . . .
H27 H 0.7816 0.4308 0.6180 0.032 Uiso 1 1 calc R . .
C3 C 0.0487(2) 0.0009(8) 0.6292(2) 0.0247(11) Uani 1 1 d . . .
H3A H 0.0061 -0.0275 0.6111 0.037 Uiso 1 1 calc R . .
H3B H 0.0478 0.0707 0.6657 0.037 Uiso 1 1 calc R . .
H3C H 0.0716 -0.1218 0.6368 0.037 Uiso 1 1 calc R . .
C8 C 0.2054(3) 0.8372(8) 0.7086(3) 0.0296(12) Uani 1 1 d . . .
H8 H 0.2346 0.9305 0.6991 0.036 Uiso 1 1 calc R . .
C33 C 0.5220(2) -0.2330(7) 0.7113(2) 0.0217(10) Uani 1 1 d . . .
H33 H 0.5102 -0.3342 0.6840 0.026 Uiso 1 1 calc R . .
C10 C 0.1268(3) 0.7425(8) 0.7657(2) 0.0275(11) Uani 1 1 d . . .
H10 H 0.1021 0.7707 0.7950 0.033 Uiso 1 1 calc R . .
C29 C 0.7464(3) 0.7421(8) 0.7135(2) 0.0299(12) Uani 1 1 d . . .
H29 H 0.7645 0.8415 0.7389 0.036 Uiso 1 1 calc R . .
H2B H 0.041(2) -0.210(7) 0.541(3) 0.036 Uiso 1 1 d D . .
H2A H 0.079(3) -0.153(8) 0.4848(9) 0.036 Uiso 1 1 d D . .
H22B H 0.563(2) -0.242(9) 0.5067(18) 0.036 Uiso 1 1 d D . .
H22A H 0.4949(8) -0.246(9) 0.533(3) 0.036 Uiso 1 1 d D . .
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C12 P1 C2 103.3(2) . . ?
C12 P1 Se1 109.70(15) . . ?
C2 P1 Se1 106.70(15) . . ?
C12 P1 Se2 112.69(16) . . ?
C2 P1 Se2 103.48(15) . . ?
Se1 P1 Se2 119.30(6) . . ?
C32 P21 C22 103.5(2) . . ?
C32 P21 Se21 108.39(16) . . ?
C22 P21 Se21 104.68(17) . . ?
C32 P21 Se22 111.97(16) . . ?
C22 P21 Se22 108.49(15) . . ?
Se21 P21 Se22 118.55(6) . . ?
C22 N23 C24 125.2(4) . . ?
C22 N23 C23 119.5(4) . . ?
C24 N23 C23 115.2(4) . . ?
N2 C2 N3 120.5(4) . . ?
N2 C2 P1 113.8(4) . . ?
N3 C2 P1 125.6(4) . . ?
C2 N3 C4 125.6(4) . . ?
C2 N3 C3 119.0(4) . . ?
C4 N3 C3 115.4(4) . . ?
N23 C23 H23A 109.5 . . ?
N23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N23 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C12 C13 120.5(5) . . ?
C17 C12 P1 119.2(4) . . ?
C13 C12 P1 120.3(4) . . ?
C36 C37 C32 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C2 N2 H2B 128(4) . . ?
C2 N2 H2A 109(4) . . ?
H2B N2 H2A 118(5) . . ?
C6 C5 C4 113.1(4) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C26 C25 C24 111.7(4) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C22 N22 H22B 122(4) . . ?
C22 N22 H22A 117(4) . . ?
H22B N22 H22A 118(5) . . ?
C10 C11 C6 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C31 C26 C27 118.8(5) . . ?
C31 C26 C25 120.1(5) . . ?
C27 C26 C25 121.1(5) . . ?
N23 C24 C25 111.4(4) . . ?
N23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C7 C6 C11 117.7(5) . . ?
C7 C6 C5 122.0(4) . . ?
C11 C6 C5 120.3(5) . . ?
C37 C32 C33 119.8(4) . . ?
C37 C32 P21 120.9(4) . . ?
C33 C32 P21 119.2(4) . . ?
C16 C17 C12 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N3 C4 C5 111.6(4) . . ?
N3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C30 C31 C26 119.9(5) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N23 C22 N22 120.6(5) . . ?
N23 C22 P21 125.8(4) . . ?
N22 C22 P21 113.7(4) . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
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 P1 2.1319(13) . ?
Se22 P21 2.1343(13) . ?
Se1 P1 2.1302(12) . ?
Se21 P21 2.1313(14) . ?
P1 C12 1.823(5) . ?
P1 C2 1.902(5) . ?
P21 C32 1.824(5) . ?
P21 C22 1.913(5) . ?
N23 C22 1.309(7) . ?
N23 C24 1.470(6) . ?
N23 C23 1.483(6) . ?
C2 N2 1.314(6) . ?
C2 N3 1.317(6) . ?
N3 C4 1.475(6) . ?
N3 C3 1.476(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C36 C35 1.385(7) . ?
C36 C37 1.393(7) . ?
C36 H36 0.9500 . ?
C28 C29 1.365(9) . ?
C28 C27 1.387(8) . ?
C28 H28 0.9500 . ?
C16 C17 1.378(7) . ?
C16 C15 1.399(8) . ?
C16 H16 0.9500 . ?
C12 C17 1.395(7) . ?
C12 C13 1.400(7) . ?
C37 C32 1.397(7) . ?
C37 H37 0.9500 . ?
C30 C29 1.383(8) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C35 C34 1.387(7) . ?
C35 H35 0.9500 . ?
N2 H2B 0.99(5) . ?
N2 H2A 0.98(5) . ?
C5 C6 1.505(7) . ?
C5 C4 1.540(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C25 C26 1.507(7) . ?
C25 C24 1.527(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N22 C22 1.316(7) . ?
N22 H22B 0.98(4) . ?
N22 H22A 0.98(4) . ?
C11 C10 1.389(7) . ?
C11 C6 1.406(7) . ?
C11 H11 0.9500 . ?
C14 C15 1.377(8) . ?
C14 C13 1.396(7) . ?
C14 H14 0.9500 . ?
C26 C31 1.401(7) . ?
C26 C27 1.412(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C6 C7 1.403(7) . ?
C32 C33 1.399(7) . ?
C17 H17 0.9500 . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C9 C10 1.376(8) . ?
C9 C8 1.401(8) . ?
C9 H9 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C31 H31 0.9500 . ?
C34 C33 1.385(7) . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Se1 0.98(3) 2.40(4) 3.185(4) 137(5) .
N2 H2B Se2 0.99(5) 2.58(5) 3.514(4) 160(5) 3_556
N22 H22A Se21 0.98(2) 2.38(5) 3.111(5) 131(5) .
N22 H22B Se22 0.98(4) 2.69(5) 3.346(5) 125(4) 3_656
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
C12 P1 C2 N2 -130.8(4) . . . . ?
Se1 P1 C2 N2 -15.1(4) . . . . ?
Se2 P1 C2 N2 111.5(3) . . . . ?
C12 P1 C2 N3 52.1(5) . . . . ?
Se1 P1 C2 N3 167.8(4) . . . . ?
Se2 P1 C2 N3 -65.5(4) . . . . ?
N2 C2 N3 C4 -176.3(5) . . . . ?
P1 C2 N3 C4 0.6(7) . . . . ?
N2 C2 N3 C3 0.4(7) . . . . ?
P1 C2 N3 C3 177.3(4) . . . . ?
C2 P1 C12 C17 50.3(4) . . . . ?
Se1 P1 C12 C17 -63.2(4) . . . . ?
Se2 P1 C12 C17 161.3(3) . . . . ?
C2 P1 C12 C13 -131.9(4) . . . . ?
Se1 P1 C12 C13 114.6(4) . . . . ?
Se2 P1 C12 C13 -20.8(4) . . . . ?
C35 C36 C37 C32 1.8(7) . . . . ?
C37 C36 C35 C34 -1.8(8) . . . . ?
C24 C25 C26 C31 -67.1(6) . . . . ?
C24 C25 C26 C27 111.0(5) . . . . ?
C22 N23 C24 C25 -110.6(5) . . . . ?
C23 N23 C24 C25 65.7(5) . . . . ?
C26 C25 C24 N23 -177.0(4) . . . . ?
C10 C11 C6 C7 -0.8(8) . . . . ?
C10 C11 C6 C5 177.1(5) . . . . ?
C4 C5 C6 C7 -96.3(6) . . . . ?
C4 C5 C6 C11 85.9(6) . . . . ?
C36 C37 C32 C33 0.3(7) . . . . ?
C36 C37 C32 P21 176.2(4) . . . . ?
C22 P21 C32 C37 114.8(4) . . . . ?
Se21 P21 C32 C37 -134.5(4) . . . . ?
Se22 P21 C32 C37 -1.9(4) . . . . ?
C22 P21 C32 C33 -69.3(4) . . . . ?
Se21 P21 C32 C33 41.5(4) . . . . ?
Se22 P21 C32 C33 174.1(3) . . . . ?
C15 C16 C17 C12 1.0(8) . . . . ?
C13 C12 C17 C16 -1.2(7) . . . . ?
P1 C12 C17 C16 176.7(4) . . . . ?
C11 C6 C7 C8 1.4(8) . . . . ?
C5 C6 C7 C8 -176.5(5) . . . . ?
C2 N3 C4 C5 -112.0(5) . . . . ?
C3 N3 C4 C5 71.3(5) . . . . ?
C6 C5 C4 N3 -167.2(4) . . . . ?
C29 C30 C31 C26 1.5(8) . . . . ?
C27 C26 C31 C30 0.5(8) . . . . ?
C25 C26 C31 C30 178.6(5) . . . . ?
C36 C35 C34 C33 -0.5(8) . . . . ?
C13 C14 C15 C16 1.9(8) . . . . ?
C17 C16 C15 C14 -1.4(8) . . . . ?
C15 C14 C13 C12 -2.0(8) . . . . ?
C17 C12 C13 C14 1.6(7) . . . . ?
P1 C12 C13 C14 -176.2(4) . . . . ?
C24 N23 C22 N22 174.7(4) . . . . ?
C23 N23 C22 N22 -1.5(7) . . . . ?
C24 N23 C22 P21 -3.9(7) . . . . ?
C23 N23 C22 P21 179.9(4) . . . . ?
C32 P21 C22 N23 -59.0(5) . . . . ?
Se21 P21 C22 N23 -172.5(4) . . . . ?
Se22 P21 C22 N23 60.1(4) . . . . ?
C32 P21 C22 N22 122.3(4) . . . . ?
Se21 P21 C22 N22 8.9(4) . . . . ?
Se22 P21 C22 N22 -118.6(3) . . . . ?
C29 C28 C27 C26 0.2(8) . . . . ?
C31 C26 C27 C28 -1.3(8) . . . . ?
C25 C26 C27 C28 -179.5(5) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C10 C9 C8 C7 -1.8(8) . . . . ?
C35 C34 C33 C32 2.6(8) . . . . ?
C37 C32 C33 C34 -2.5(7) . . . . ?
P21 C32 C33 C34 -178.5(4) . . . . ?
C8 C9 C10 C11 2.4(8) . . . . ?
C6 C11 C10 C9 -1.1(8) . . . . ?
C27 C28 C29 C30 1.7(9) . . . . ?
C31 C30 C29 C28 -2.6(8) . . . . ?
