#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:55:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023820.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_7023820
loop_
_publ_author_name
'Kottalanka, Ravi K.'
'Naktode, Kishor'
'Anga, Srinivas'
'Nayek, Hari Pada'
'Panda, Tarun K.'
_publ_section_title
;
 Heavier alkaline earth metal complexes with phosphinoselenoic amides:
 evidence of direct M-Se contact (M = Ca, Sr, Ba).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4947
_journal_page_last               4956
_journal_paper_doi               10.1039/c2dt32339g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C66 H74 N2 Na2 O4 P2 Se2'
_chemical_formula_sum            'C66 H74 N2 Na2 O4 P2 Se2'
_chemical_formula_weight         1225.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.103(13)
_cell_angle_beta                 107.189(13)
_cell_angle_gamma                104.478(14)
_cell_formula_units_Z            1
_cell_length_a                   10.3920(17)
_cell_length_b                   12.981(2)
_cell_length_c                   13.4630(17)
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.6634
_cell_measurement_theta_min      3.8136
_cell_volume                     1513.7(5)
_computing_cell_refinement       'Intel duo core 2 computer'
_computing_data_collection       'Intel duo core 2 computer'
_computing_data_reduction        'Intel duo core 2 computer'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11164
_diffrn_reflns_theta_full        70.74
_diffrn_reflns_theta_max         70.74
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.3810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4886
_reflns_number_total             5681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32339g.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1513.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.25480(3) 0.46324(2) 0.91709(2) 0.03984(10) Uani 1 1 d . . .
Na1 Na 0.48028(10) 0.51213(8) 1.14385(8) 0.0398(2) Uani 1 1 d . . .
O1 O 0.5620(2) 0.3853(2) 1.2231(2) 0.0638(6) Uani 1 1 d . . .
O2 O 0.2906(2) 0.4814(2) 1.21094(18) 0.0621(6) Uani 1 1 d . B .
P1 P 0.20461(6) 0.29402(5) 0.78303(5) 0.03080(14) Uani 1 1 d . . .
N1 N 0.3387(2) 0.29264(16) 0.74878(16) 0.0320(4) Uani 1 1 d . . .
C1 C 0.3467(2) 0.17971(19) 0.68502(19) 0.0320(5) Uani 1 1 d . . .
H7AA H 0.2538 0.1161 0.6610 0.038 Uiso 1 1 calc R . .
C2 C 0.4672(3) 0.16051(19) 0.76488(19) 0.0330(5) Uani 1 1 d . . .
C3 C 0.4360(3) 0.0709(2) 0.7991(2) 0.0393(5) Uani 1 1 d . . .
H2 H 0.3396 0.0203 0.7718 0.047 Uiso 1 1 calc R . .
C4 C 0.5468(3) 0.0554(2) 0.8739(2) 0.0451(6) Uani 1 1 d . . .
H2DA H 0.5241 -0.0050 0.8963 0.054 Uiso 1 1 calc R . .
C5 C 0.6901(3) 0.1296(2) 0.9146(2) 0.0470(6) Uani 1 1 d . . .
H5BA H 0.7642 0.1186 0.9635 0.056 Uiso 1 1 calc R . .
C6 C 0.7236(3) 0.2205(2) 0.8826(2) 0.0442(6) Uani 1 1 d . . .
H1BA H 0.8200 0.2716 0.9112 0.053 Uiso 1 1 calc R . .
C7 C 0.6126(3) 0.2353(2) 0.8074(2) 0.0371(5) Uani 1 1 d . . .
H7 H 0.6357 0.2959 0.7853 0.044 Uiso 1 1 calc R . .
C8 C 0.3698(2) 0.1743(2) 0.57660(19) 0.0325(5) Uani 1 1 d . . .
C9 C 0.3563(3) 0.0669(2) 0.4969(2) 0.0414(6) Uani 1 1 d . . .
H7DA H 0.3355 0.0008 0.5115 0.050 Uiso 1 1 calc R . .
C10 C 0.3733(3) 0.0573(3) 0.3963(2) 0.0471(6) Uani 1 1 d . . .
H6 H 0.3633 -0.0150 0.3438 0.057 Uiso 1 1 calc R . .
C11 C 0.4052(3) 0.1551(3) 0.3741(2) 0.0463(6) Uani 1 1 d . . .
H17 H 0.4159 0.1489 0.3064 0.056 Uiso 1 1 calc R . .
C12 C 0.4210(3) 0.2617(2) 0.4527(2) 0.0445(6) Uani 1 1 d . . .
H12 H 0.4438 0.3280 0.4385 0.053 Uiso 1 1 calc R . .
C13 C 0.0387(2) 0.26443(19) 0.6626(2) 0.0329(5) Uani 1 1 d . . .
C14 C -0.0865(3) 0.2699(2) 0.6793(2) 0.0389(5) Uani 1 1 d . . .
H5AA H -0.0863 0.2874 0.7521 0.047 Uiso 1 1 calc R . .
C15 C -0.2108(3) 0.2496(2) 0.5884(2) 0.0427(6) Uani 1 1 d . . .
H9AA H -0.2930 0.2546 0.6005 0.051 Uiso 1 1 calc R . .
C16 C -0.2123(3) 0.2219(2) 0.4796(2) 0.0443(6) Uani 1 1 d . . .
H15 H -0.2958 0.2076 0.4183 0.053 Uiso 1 1 calc R . .
C17 C -0.0891(3) 0.2156(2) 0.4622(2) 0.0446(6) Uani 1 1 d . . .
H1 H -0.0898 0.1975 0.3892 0.054 Uiso 1 1 calc R . .
C18 C 0.0350(3) 0.2361(2) 0.5530(2) 0.0383(5) Uani 1 1 d . . .
H19 H 0.1169 0.2307 0.5404 0.046 Uiso 1 1 calc R . .
C19 C 0.1420(2) 0.1741(2) 0.8219(2) 0.0345(5) Uani 1 1 d . . .
C20 C 0.2095(3) 0.1867(2) 0.9338(2) 0.0484(6) Uani 1 1 d . . .
H1B H 0.2819 0.2589 0.9903 0.058 Uiso 1 1 calc R . .
C21 C 0.1706(3) 0.0938(3) 0.9620(3) 0.0579(8) Uani 1 1 d . . .
H13 H 0.2175 0.1036 1.0368 0.070 Uiso 1 1 calc R . .
C22 C 0.0628(3) -0.0131(3) 0.8797(3) 0.0553(7) Uani 1 1 d . . .
H3 H 0.0363 -0.0754 0.8990 0.066 Uiso 1 1 calc R . .
C23 C -0.0063(3) -0.0278(2) 0.7682(3) 0.0506(7) Uani 1 1 d . . .
H8 H -0.0790 -0.1000 0.7124 0.061 Uiso 1 1 calc R . .
C24 C 0.0330(3) 0.0655(2) 0.7395(2) 0.0421(6) Uani 1 1 d . . .
H9 H -0.0141 0.0551 0.6644 0.050 Uiso 1 1 calc R . .
C25 C 0.6852(4) 0.4435(3) 1.3328(3) 0.0672(9) Uani 1 1 d . . .
H18A H 0.6600 0.4222 1.3892 0.081 Uiso 1 1 calc R . .
H18B H 0.7177 0.5285 1.3606 0.081 Uiso 1 1 calc R . .
C26 C 0.8022(3) 0.4031(3) 1.3135(3) 0.0580(8) Uani 1 1 d . . .
H0CA H 0.8658 0.4028 1.3825 0.070 Uiso 1 1 calc R . .
H0CB H 0.8602 0.4524 1.2892 0.070 Uiso 1 1 calc R . .
C27 C 0.7138(4) 0.2779(3) 1.2172(3) 0.0603(8) Uani 1 1 d . . .
H5A H 0.7667 0.2544 1.1711 0.072 Uiso 1 1 calc R . .
H5B H 0.6912 0.2217 1.2486 0.072 Uiso 1 1 calc R . .
C28 C 0.5796(4) 0.2853(3) 1.1479(3) 0.0737(10) Uani 1 1 d . . .
H1CA H 0.5883 0.2968 1.0822 0.088 Uiso 1 1 calc R . .
H1CB H 0.4961 0.2132 1.1198 0.088 Uiso 1 1 calc R . .
C29 C 0.2975(4) 0.4412(4) 1.2986(3) 0.0790(12) Uani 1 1 d . . .
H1AA H 0.3322 0.3773 1.2851 0.095 Uiso 1 1 calc R A 1
H1AB H 0.3645 0.5051 1.3737 0.095 Uiso 1 1 calc R A 1
C30A C 0.1574(11) 0.4019(17) 1.2955(11) 0.074(3) Uani 0.49(2) 1 d P B 1
H30A H 0.1385 0.4656 1.3430 0.089 Uiso 0.49(2) 1 calc PR B 1
H30B H 0.1417 0.3386 1.3194 0.089 Uiso 0.49(2) 1 calc PR B 1
C30B C 0.1679(11) 0.3404(12) 1.2544(11) 0.070(4) Uani 0.51(2) 1 d P B 2
H30C H 0.1335 0.3395 1.3138 0.084 Uiso 0.51(2) 1 calc PR B 2
H30D H 0.1833 0.2681 1.2230 0.084 Uiso 0.51(2) 1 calc PR B 2
C31 C 0.0590(4) 0.3551(4) 1.1586(4) 0.1020(17) Uani 1 1 d . . .
H7CA H 0.0630 0.2824 1.1112 0.122 Uiso 1 1 calc R B 1
H7CB H -0.0417 0.3458 1.1423 0.122 Uiso 1 1 calc R B 1
C32 C 0.1395(3) 0.4557(3) 1.1485(3) 0.0563(7) Uani 1 1 d . B .
H4DA H 0.1180 0.4378 1.0682 0.068 Uiso 1 1 calc R . .
H4DB H 0.1148 0.5225 1.1815 0.068 Uiso 1 1 calc R . .
C33 C 0.4031(3) 0.2713(2) 0.5537(2) 0.0381(5) Uani 1 1 d . . .
H4BA H 0.4137 0.3439 0.6061 0.046 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -0.2670 2.0244 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
P1 Se1 Na1 112.50(3) . .
P1 Se1 Na1 73.85(3) . 2_667
Na1 Se1 Na1 80.86(3) . 2_667
N1 Na1 O2 112.65(8) 2_667 .
N1 Na1 O1 108.79(8) 2_667 .
O2 Na1 O1 87.63(8) . .
N1 Na1 Se1 115.92(6) 2_667 .
O2 Na1 Se1 88.37(6) . .
O1 Na1 Se1 132.94(7) . .
N1 Na1 Se1 68.15(5) 2_667 2_667
O2 Na1 Se1 171.24(6) . 2_667
O1 Na1 Se1 83.95(6) . 2_667
Se1 Na1 Se1 99.14(3) . 2_667
N1 Na1 P1 28.30(5) 2_667 2_667
O2 Na1 P1 139.98(7) . 2_667
O1 Na1 P1 98.30(6) . 2_667
Se1 Na1 P1 114.01(4) . 2_667
Se1 Na1 P1 39.915(19) 2_667 2_667
N1 Na1 Na1 92.43(6) 2_667 2_667
O2 Na1 Na1 138.54(7) . 2_667
O1 Na1 Na1 115.89(7) . 2_667
Se1 Na1 Na1 50.39(2) . 2_667
Se1 Na1 Na1 48.75(3) 2_667 2_667
P1 Na1 Na1 73.23(3) 2_667 2_667
C25 O1 C28 109.0(2) . .
C25 O1 Na1 116.30(18) . .
C28 O1 Na1 118.21(19) . .
C29 O2 C32 106.4(2) . .
C29 O2 Na1 122.8(2) . .
C32 O2 Na1 126.92(17) . .
N1 P1 C19 112.51(10) . .
N1 P1 C13 113.31(11) . .
C19 P1 C13 101.49(11) . .
N1 P1 Se1 111.15(7) . .
C19 P1 Se1 111.51(8) . .
C13 P1 Se1 106.36(8) . .
N1 P1 Na1 45.05(7) . 2_667
C19 P1 Na1 134.00(8) . 2_667
C13 P1 Na1 123.75(8) . 2_667
Se1 P1 Na1 66.23(3) . 2_667
C1 N1 P1 120.36(15) . .
C1 N1 Na1 131.32(14) . 2_667
P1 N1 Na1 106.65(10) . 2_667
N1 C1 C2 109.44(18) . .
N1 C1 C8 111.94(18) . .
C2 C1 C8 111.21(18) . .
N1 C1 H7AA 108.0 . .
C2 C1 H7AA 108.0 . .
C8 C1 H7AA 108.0 . .
C3 C2 C7 118.3(2) . .
C3 C2 C1 121.5(2) . .
C7 C2 C1 120.2(2) . .
C2 C3 C4 121.0(2) . .
C2 C3 H2 119.5 . .
C4 C3 H2 119.5 . .
C5 C4 C3 119.9(2) . .
C5 C4 H2DA 120.0 . .
C3 C4 H2DA 120.0 . .
C4 C5 C6 120.0(2) . .
C4 C5 H5BA 120.0 . .
C6 C5 H5BA 120.0 . .
C5 C6 C7 119.9(2) . .
C5 C6 H1BA 120.1 . .
C7 C6 H1BA 120.1 . .
C6 C7 C2 120.8(2) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C33 C8 C9 118.3(2) . .
C33 C8 C1 122.7(2) . .
C9 C8 C1 119.0(2) . .
C10 C9 C8 121.0(2) . .
C10 C9 H7DA 119.5 . .
C8 C9 H7DA 119.5 . .
C11 C10 C9 120.0(2) . .
C11 C10 H6 120.0 . .
C9 C10 H6 120.0 . .
C12 C11 C10 119.5(2) . .
C12 C11 H17 120.2 . .
C10 C11 H17 120.2 . .
C11 C12 C33 120.5(2) . .
C11 C12 H12 119.7 . .
C33 C12 H12 119.7 . .
C18 C13 C14 118.7(2) . .
C18 C13 P1 120.47(18) . .
C14 C13 P1 120.85(18) . .
C15 C14 C13 120.6(2) . .
C15 C14 H5AA 119.7 . .
C13 C14 H5AA 119.7 . .
C16 C15 C14 119.9(2) . .
C16 C15 H9AA 120.1 . .
C14 C15 H9AA 120.1 . .
C15 C16 C17 119.9(2) . .
C15 C16 H15 120.1 . .
C17 C16 H15 120.1 . .
C18 C17 C16 120.2(2) . .
C18 C17 H1 119.9 . .
C16 C17 H1 119.9 . .
C17 C18 C13 120.7(2) . .
C17 C18 H19 119.6 . .
C13 C18 H19 119.6 . .
C24 C19 C20 118.2(2) . .
C24 C19 P1 121.18(18) . .
C20 C19 P1 120.53(19) . .
C21 C20 C19 121.0(3) . .
C21 C20 H1B 119.5 . .
C19 C20 H1B 119.5 . .
C22 C21 C20 120.2(3) . .
C22 C21 H13 119.9 . .
C20 C21 H13 119.9 . .
C21 C22 C23 119.8(3) . .
C21 C22 H3 120.1 . .
C23 C22 H3 120.1 . .
C22 C23 C24 120.1(3) . .
C22 C23 H8 120.0 . .
C24 C23 H8 120.0 . .
C23 C24 C19 120.7(2) . .
C23 C24 H9 119.7 . .
C19 C24 H9 119.7 . .
O1 C25 C26 106.2(3) . .
O1 C25 H18A 110.5 . .
C26 C25 H18A 110.5 . .
O1 C25 H18B 110.5 . .
C26 C25 H18B 110.5 . .
H18A C25 H18B 108.7 . .
C25 C26 C27 102.2(3) . .
C25 C26 H0CA 111.3 . .
C27 C26 H0CA 111.3 . .
C25 C26 H0CB 111.3 . .
C27 C26 H0CB 111.3 . .
H0CA C26 H0CB 109.2 . .
C28 C27 C26 104.0(3) . .
C28 C27 H5A 111.0 . .
C26 C27 H5A 111.0 . .
C28 C27 H5B 111.0 . .
C26 C27 H5B 111.0 . .
H5A C27 H5B 109.0 . .
O1 C28 C27 106.9(3) . .
O1 C28 H1CA 110.3 . .
C27 C28 H1CA 110.3 . .
O1 C28 H1CB 110.3 . .
C27 C28 H1CB 110.3 . .
H1CA C28 H1CB 108.6 . .
C30A C29 C30B 35.6(4) . .
C30A C29 O2 108.4(5) . .
C30B C29 O2 107.7(4) . .
C30A C29 H1AA 110.0 . .
C30B C29 H1AA 77.5 . .
O2 C29 H1AA 110.0 . .
C30A C29 H1AB 110.0 . .
C30B C29 H1AB 136.4 . .
O2 C29 H1AB 110.0 . .
H1AA C29 H1AB 108.4 . .
C29 C30A C31 100.2(6) . .
C29 C30A H30A 111.7 . .
C31 C30A H30A 111.7 . .
C29 C30A H30B 111.7 . .
C31 C30A H30B 111.7 . .
H30A C30A H30B 109.5 . .
C29 C30B C31 103.4(5) . .
C29 C30B H30C 111.1 . .
C31 C30B H30C 111.1 . .
C29 C30B H30D 111.1 . .
C31 C30B H30D 111.1 . .
H30C C30B H30D 109.0 . .
C32 C31 C30B 106.8(4) . .
C32 C31 C30A 95.8(6) . .
C30B C31 C30A 31.4(4) . .
C32 C31 H7CA 112.6 . .
C30B C31 H7CA 81.2 . .
C30A C31 H7CA 112.6 . .
C32 C31 H7CB 112.6 . .
C30B C31 H7CB 129.4 . .
C30A C31 H7CB 112.6 . .
H7CA C31 H7CB 110.1 . .
O2 C32 C31 105.9(3) . .
O2 C32 H4DA 110.6 . .
C31 C32 H4DA 110.6 . .
O2 C32 H4DB 110.6 . .
C31 C32 H4DB 110.6 . .
H4DA C32 H4DB 108.7 . .
C8 C33 C12 120.7(2) . .
C8 C33 H4BA 119.7 . .
C12 C33 H4BA 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 P1 2.1519(8) .
Se1 Na1 2.9956(12) .
Se1 Na1 3.0694(11) 2_667
Na1 N1 2.380(2) 2_667
Na1 O2 2.399(2) .
Na1 O1 2.426(2) .
Na1 Se1 3.0694(11) 2_667
Na1 P1 3.2214(13) 2_667
Na1 Na1 3.934(2) 2_667
O1 C25 1.435(4) .
O1 C28 1.453(4) .
O2 C29 1.429(3) .
O2 C32 1.434(3) .
P1 N1 1.594(2) .
P1 C19 1.831(2) .
P1 C13 1.832(2) .
P1 Na1 3.2214(13) 2_667
N1 C1 1.474(3) .
N1 Na1 2.380(2) 2_667
C1 C2 1.524(3) .
C1 C8 1.530(3) .
C1 H7AA 0.9800 .
C2 C3 1.387(3) .
C2 C7 1.395(3) .
C3 C4 1.394(4) .
C3 H2 0.9300 .
C4 C5 1.379(4) .
C4 H2DA 0.9300 .
C5 C6 1.385(4) .
C5 H5BA 0.9300 .
C6 C7 1.392(3) .
C6 H1BA 0.9300 .
C7 H7 0.9300 .
C8 C33 1.378(3) .
C8 C9 1.396(3) .
C9 C10 1.387(4) .
C9 H7DA 0.9300 .
C10 C11 1.382(4) .
C10 H6 0.9300 .
C11 C12 1.373(4) .
C11 H17 0.9300 .
C12 C33 1.397(3) .
C12 H12 0.9300 .
C13 C18 1.384(3) .
C13 C14 1.399(3) .
C14 C15 1.386(3) .
C14 H5AA 0.9300 .
C15 C16 1.383(4) .
C15 H9AA 0.9300 .
C16 C17 1.385(4) .
C16 H15 0.9300 .
C17 C18 1.384(4) .
C17 H1 0.9300 .
C18 H19 0.9300 .
C19 C24 1.392(3) .
C19 C20 1.394(3) .
C20 C21 1.381(4) .
C20 H1B 0.9300 .
C21 C22 1.376(4) .
C21 H13 0.9300 .
C22 C23 1.382(4) .
C22 H3 0.9300 .
C23 C24 1.390(4) .
C23 H8 0.9300 .
C24 H9 0.9300 .
C25 C26 1.496(5) .
C25 H18A 0.9700 .
C25 H18B 0.9700 .
C26 C27 1.529(4) .
C26 H0CA 0.9700 .
C26 H0CB 0.9700 .
C27 C28 1.477(4) .
C27 H5A 0.9700 .
C27 H5B 0.9700 .
C28 H1CA 0.9700 .
C28 H1CB 0.9700 .
C29 C30A 1.400(10) .
C29 C30B 1.420(8) .
C29 H1AA 0.9700 .
C29 H1AB 0.9700 .
C30A C31 1.629(12) .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C30B C31 1.544(9) .
C30B H30C 0.9700 .
C30B H30D 0.9700 .
C31 C32 1.436(5) .
C31 H7CA 0.9700 .
C31 H7CB 0.9700 .
C32 H4DA 0.9700 .
C32 H4DB 0.9700 .
C33 H4BA 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_4
P1 Se1 Na1 N1 138.25(6) . 2_667
Na1 Se1 Na1 N1 70.06(6) 2_667 2_667
P1 Se1 Na1 O2 -107.27(7) . .
Na1 Se1 Na1 O2 -175.46(7) 2_667 .
P1 Se1 Na1 O1 -22.04(10) . .
Na1 Se1 Na1 O1 -90.23(10) 2_667 .
P1 Se1 Na1 Se1 68.19(3) . 2_667
Na1 Se1 Na1 Se1 0.000(2) 2_667 2_667
P1 Se1 Na1 P1 107.04(3) . 2_667
Na1 Se1 Na1 P1 38.85(2) 2_667 2_667
P1 Se1 Na1 Na1 68.19(3) . 2_667
N1 Na1 O1 C25 12.5(2) 2_667 .
O2 Na1 O1 C25 -100.6(2) . .
Se1 Na1 O1 C25 173.84(19) . .
Se1 Na1 O1 C25 77.0(2) 2_667 .
P1 Na1 O1 C25 39.6(2) 2_667 .
Na1 Na1 O1 C25 114.9(2) 2_667 .
N1 Na1 O1 C28 -120.1(2) 2_667 .
O2 Na1 O1 C28 126.7(2) . .
Se1 Na1 O1 C28 41.2(2) . .
Se1 Na1 O1 C28 -55.7(2) 2_667 .
P1 Na1 O1 C28 -93.0(2) 2_667 .
Na1 Na1 O1 C28 -17.7(2) 2_667 .
N1 Na1 O2 C29 -89.8(3) 2_667 .
O1 Na1 O2 C29 19.6(3) . .
Se1 Na1 O2 C29 152.7(3) . .
Se1 Na1 O2 C29 3.6(6) 2_667 .
P1 Na1 O2 C29 -80.5(3) 2_667 .
Na1 Na1 O2 C29 147.4(2) 2_667 .
N1 Na1 O2 C32 115.4(2) 2_667 .
O1 Na1 O2 C32 -135.2(2) . .
Se1 Na1 O2 C32 -2.1(2) . .
Se1 Na1 O2 C32 -151.2(4) 2_667 .
P1 Na1 O2 C32 124.7(2) 2_667 .
Na1 Na1 O2 C32 -7.4(3) 2_667 .
Na1 Se1 P1 N1 -69.06(8) . .
Na1 Se1 P1 N1 3.55(8) 2_667 .
Na1 Se1 P1 C19 57.36(9) . .
Na1 Se1 P1 C19 129.97(9) 2_667 .
Na1 Se1 P1 C13 167.17(8) . .
Na1 Se1 P1 C13 -120.22(8) 2_667 .
Na1 Se1 P1 Na1 -72.61(4) . 2_667
C19 P1 N1 C1 36.4(2) . .
C13 P1 N1 C1 -78.00(19) . .
Se1 P1 N1 C1 162.29(14) . .
Na1 P1 N1 C1 166.9(2) 2_667 .
C19 P1 N1 Na1 -130.46(10) . 2_667
C13 P1 N1 Na1 115.12(10) . 2_667
Se1 P1 N1 Na1 -4.59(10) . 2_667
P1 N1 C1 C2 -108.71(19) . .
Na1 N1 C1 C2 54.5(2) 2_667 .
P1 N1 C1 C8 127.52(17) . .
Na1 N1 C1 C8 -69.3(2) 2_667 .
N1 C1 C2 C3 112.7(2) . .
C8 C1 C2 C3 -123.1(2) . .
N1 C1 C2 C7 -65.9(3) . .
C8 C1 C2 C7 58.3(3) . .
C7 C2 C3 C4 -0.2(4) . .
C1 C2 C3 C4 -178.8(2) . .
C2 C3 C4 C5 -0.2(4) . .
C3 C4 C5 C6 1.0(4) . .
C4 C5 C6 C7 -1.3(4) . .
C5 C6 C7 C2 0.9(4) . .
C3 C2 C7 C6 -0.1(4) . .
C1 C2 C7 C6 178.5(2) . .
N1 C1 C8 C33 10.0(3) . .
C2 C1 C8 C33 -112.8(2) . .
N1 C1 C8 C9 -169.7(2) . .
C2 C1 C8 C9 67.5(3) . .
C33 C8 C9 C10 -1.1(4) . .
C1 C8 C9 C10 178.6(2) . .
C8 C9 C10 C11 0.5(4) . .
C9 C10 C11 C12 0.5(4) . .
C10 C11 C12 C33 -0.9(4) . .
N1 P1 C13 C18 4.2(2) . .
C19 P1 C13 C18 -116.6(2) . .
Se1 P1 C13 C18 126.65(18) . .
Na1 P1 C13 C18 54.6(2) 2_667 .
N1 P1 C13 C14 -175.79(18) . .
C19 P1 C13 C14 63.3(2) . .
Se1 P1 C13 C14 -53.4(2) . .
Na1 P1 C13 C14 -125.38(17) 2_667 .
C18 C13 C14 C15 -1.2(4) . .
P1 C13 C14 C15 178.79(19) . .
C13 C14 C15 C16 1.0(4) . .
C14 C15 C16 C17 -0.6(4) . .
C15 C16 C17 C18 0.4(4) . .
C16 C17 C18 C13 -0.7(4) . .
C14 C13 C18 C17 1.1(4) . .
P1 C13 C18 C17 -178.90(19) . .
N1 P1 C19 C24 -91.1(2) . .
C13 P1 C19 C24 30.4(2) . .
Se1 P1 C19 C24 143.27(18) . .
Na1 P1 C19 C24 -139.53(17) 2_667 .
N1 P1 C19 C20 84.6(2) . .
C13 P1 C19 C20 -154.0(2) . .
Se1 P1 C19 C20 -41.1(2) . .
Na1 P1 C19 C20 36.1(3) 2_667 .
C24 C19 C20 C21 0.7(4) . .
P1 C19 C20 C21 -175.1(2) . .
C19 C20 C21 C22 -0.7(5) . .
C20 C21 C22 C23 0.4(5) . .
C21 C22 C23 C24 -0.2(5) . .
C22 C23 C24 C19 0.2(4) . .
C20 C19 C24 C23 -0.5(4) . .
P1 C19 C24 C23 175.3(2) . .
C28 O1 C25 C26 17.9(3) . .
Na1 O1 C25 C26 -118.8(2) . .
O1 C25 C26 C27 -31.5(3) . .
C25 C26 C27 C28 33.3(3) . .
C25 O1 C28 C27 3.9(4) . .
Na1 O1 C28 C27 139.7(2) . .
C26 C27 C28 O1 -23.4(4) . .
C32 O2 C29 C30A -4.8(10) . .
Na1 O2 C29 C30A -164.0(9) . .
C32 O2 C29 C30B 32.7(10) . .
Na1 O2 C29 C30B -126.5(9) . .
C30B C29 C30A C31 -64.2(10) . .
O2 C29 C30A C31 30.8(11) . .
C30A C29 C30B C31 73.9(12) . .
O2 C29 C30B C31 -23.1(14) . .
C29 C30B C31 C32 5.8(14) . .
C29 C30B C31 C30A -67.4(8) . .
C29 C30A C31 C32 -45.2(10) . .
C29 C30A C31 C30B 67.7(8) . .
C29 O2 C32 C31 -28.0(4) . .
Na1 O2 C32 C31 130.1(3) . .
C30B C31 C32 O2 13.4(9) . .
C30A C31 C32 O2 43.5(6) . .
C9 C8 C33 C12 0.7(4) . .
C1 C8 C33 C12 -179.0(2) . .
C11 C12 C33 C8 0.2(4) . .
