#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:50 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023819.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_7023819
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         'C58 H58 Ca N2 O2 P2 Se2, 2(C4 H6 O)'
_chemical_formula_sum            'C66 H70 Ca N2 O4 P2 Se2'
_chemical_formula_weight         1215.18
_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                99.955(7)
_cell_angle_beta                 101.789(8)
_cell_angle_gamma                103.034(7)
_cell_formula_units_Z            1
_cell_length_a                   10.2981(9)
_cell_length_b                   10.9898(9)
_cell_length_c                   14.4141(13)
_cell_measurement_reflns_used    3757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.99
_cell_measurement_theta_min      3.22
_cell_volume                     1514.2(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11585
_diffrn_reflns_theta_full        70.99
_diffrn_reflns_theta_max         70.99
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67571
_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    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+10.1904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                4729
_reflns_number_total             5710
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt32339g.txt
_cod_data_source_block           exp_837
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7023819
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
Se1 Se 0.35051(7) 0.39848(7) 0.63964(5) 0.0379(2) Uani 1 1 d .
Ca1 Ca 0.5000 0.5000 0.5000 0.0355(4) Uani 1 2 d S
P1 P 0.49668(17) 0.57085(16) 0.72949(11) 0.0317(4) Uani 1 1 d .
O1 O 0.3192(5) 0.6006(5) 0.4481(4) 0.0449(12) Uani 1 1 d .
O2 O 0.1660(14) 0.1009(14) 0.9423(10) 0.170(5) Uani 1 1 d .
N1 N 0.5696(5) 0.6529(5) 0.6609(4) 0.0337(12) Uani 1 1 d .
C1 C 0.6636(7) 0.7791(6) 0.7093(5) 0.0366(14) Uani 1 1 d .
H5 H 0.7082 0.7747 0.7751 0.044 Uiso 1 1 calc R
C2 C 0.7761(7) 0.8074(7) 0.6551(5) 0.0397(15) Uani 1 1 d .
C3 C 0.9072(9) 0.7948(9) 0.6918(7) 0.065(3) Uani 1 1 d .
H19 H 0.9273 0.7704 0.7506 0.079 Uiso 1 1 calc R
C4 C 1.0078(9) 0.8185(10) 0.6417(9) 0.080(3) Uani 1 1 d .
H29 H 1.0952 0.8102 0.6671 0.096 Uiso 1 1 calc R
C5 C 0.9796(9) 0.8537(9) 0.5551(8) 0.067(3) Uani 1 1 d .
H14 H 1.0475 0.8691 0.5215 0.080 Uiso 1 1 calc R
C6 C 0.8493(9) 0.8667(8) 0.5171(6) 0.054(2) Uani 1 1 d .
H21 H 0.8294 0.8893 0.4576 0.065 Uiso 1 1 calc R
C7 C 0.7495(8) 0.8459(7) 0.5682(5) 0.0458(17) Uani 1 1 d .
H6 H 0.6636 0.8580 0.5439 0.055 Uiso 1 1 calc R
C8 C 0.5961(7) 0.8887(7) 0.7192(5) 0.0391(15) Uani 1 1 d .
C9 C 0.4645(8) 0.8772(8) 0.6654(6) 0.0487(18) Uani 1 1 d .
H17 H 0.4127 0.7988 0.6243 0.058 Uiso 1 1 calc R
C10 C 0.4086(10) 0.9812(9) 0.6720(7) 0.064(2) Uani 1 1 d .
H30 H 0.3207 0.9724 0.6343 0.076 Uiso 1 1 calc R
C11 C 0.4821(10) 1.0964(9) 0.7335(7) 0.063(2) Uani 1 1 d .
H27 H 0.4441 1.1657 0.7379 0.076 Uiso 1 1 calc R
C12 C 0.6120(11) 1.1095(8) 0.7887(7) 0.067(3) Uani 1 1 d .
H26 H 0.6622 1.1875 0.8310 0.081 Uiso 1 1 calc R
C13 C 0.6684(9) 1.0052(7) 0.7811(6) 0.0524(19) Uani 1 1 d .
H11 H 0.7565 1.0146 0.8186 0.063 Uiso 1 1 calc R
C14 C 0.4154(7) 0.6607(7) 0.8087(5) 0.0389(15) Uani 1 1 d .
C15 C 0.2738(8) 0.6449(8) 0.7859(6) 0.0491(19) Uani 1 1 d .
H18 H 0.2167 0.5823 0.7323 0.059 Uiso 1 1 calc R
C16 C 0.2180(11) 0.7231(10) 0.8439(7) 0.068(3) Uani 1 1 d .
H31 H 0.1233 0.7125 0.8277 0.082 Uiso 1 1 calc R
C17 C 0.2996(12) 0.8160(9) 0.9249(7) 0.067(3) Uani 1 1 d .
H28 H 0.2610 0.8680 0.9628 0.081 Uiso 1 1 calc R
C18 C 0.4399(11) 0.8298(8) 0.9482(7) 0.065(3) Uani 1 1 d .
H23 H 0.4960 0.8909 1.0030 0.077 Uiso 1 1 calc R
C19 C 0.4988(9) 0.7543(7) 0.8913(6) 0.0485(18) Uani 1 1 d .
H12 H 0.5935 0.7657 0.9078 0.058 Uiso 1 1 calc R
C20 C 0.6223(7) 0.5279(6) 0.8179(4) 0.0341(14) Uani 1 1 d .
C21 C 0.5881(7) 0.4838(7) 0.8967(5) 0.0385(15) Uani 1 1 d .
H8 H 0.5018 0.4817 0.9078 0.046 Uiso 1 1 calc R
C22 C 0.6817(7) 0.4427(7) 0.9591(5) 0.0406(16) Uani 1 1 d .
H7 H 0.6581 0.4131 1.0117 0.049 Uiso 1 1 calc R
C23 C 0.8119(7) 0.4459(7) 0.9429(5) 0.0435(17) Uani 1 1 d .
H3 H 0.8750 0.4188 0.9847 0.052 Uiso 1 1 calc R
C24 C 0.8459(7) 0.4895(7) 0.8643(5) 0.0422(16) Uani 1 1 d .
H16 H 0.9323 0.4918 0.8533 0.051 Uiso 1 1 calc R
C25 C 0.7520(7) 0.5296(6) 0.8020(5) 0.0362(14) Uani 1 1 d .
H2 H 0.7754 0.5580 0.7489 0.043 Uiso 1 1 calc R
C26 C 0.219(2) 0.128(2) 0.8629(15) 0.177(9) Uani 1 1 d .
H1C H 0.3041 0.1209 0.8544 0.213 Uiso 1 1 calc R
C27 C 0.112(2) 0.170(2) 0.7916(17) 0.169(8) Uani 1 1 d .
H1DA H 0.1546 0.2302 0.7574 0.203 Uiso 1 1 calc R
H1DB H 0.0432 0.0984 0.7454 0.203 Uiso 1 1 calc R
C28 C 0.053(2) 0.2352(17) 0.8699(18) 0.176(10) Uani 1 1 d .
H1A H 0.0113 0.3011 0.8638 0.212 Uiso 1 1 calc R
C29 C 0.072(2) 0.177(2) 0.9603(18) 0.221(15) Uani 1 1 d .
H1BA H 0.1122 0.2440 1.0197 0.265 Uiso 1 1 calc R
H1BB H -0.0146 0.1246 0.9646 0.265 Uiso 1 1 calc R
C30 C 0.1818(8) 0.5672(9) 0.4629(6) 0.057(2) Uani 1 1 d .
H22A H 0.1821 0.6060 0.5287 0.068 Uiso 1 1 calc R
H22B H 0.1463 0.4748 0.4515 0.068 Uiso 1 1 calc R
C31 C 0.0959(8) 0.6194(9) 0.3896(6) 0.057(2) Uani 1 1 d .
H24A H 0.0176 0.6377 0.4112 0.068 Uiso 1 1 calc R
H24B H 0.0632 0.5600 0.3263 0.068 Uiso 1 1 calc R
C32 C 0.1975(10) 0.7410(11) 0.3868(9) 0.079(3) Uani 1 1 d .
H33A H 0.1977 0.8125 0.4370 0.094 Uiso 1 1 calc R
H33B H 0.1750 0.7621 0.3239 0.094 Uiso 1 1 calc R
C33 C 0.3359(8) 0.7108(8) 0.4051(6) 0.0477(18) Uani 1 1 d .
H13A H 0.3622 0.6915 0.3445 0.057 Uiso 1 1 calc R
H13B H 0.4065 0.7833 0.4491 0.057 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
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 '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'
O O 0.0492 0.0322 '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 Ca1 77.31(5) . .
O1 Ca1 O1 180.000(1) . 2_666
O1 Ca1 N1 90.77(17) . 2_666
O1 Ca1 N1 89.23(17) 2_666 2_666
O1 Ca1 N1 89.23(17) . .
O1 Ca1 N1 90.77(17) 2_666 .
N1 Ca1 N1 180.000(1) 2_666 .
O1 Ca1 Se1 90.35(11) . 2_666
O1 Ca1 Se1 89.65(11) 2_666 2_666
N1 Ca1 Se1 68.20(13) 2_666 2_666
N1 Ca1 Se1 111.80(13) . 2_666
O1 Ca1 Se1 89.65(11) . .
O1 Ca1 Se1 90.35(11) 2_666 .
N1 Ca1 Se1 111.80(13) 2_666 .
N1 Ca1 Se1 68.20(13) . .
Se1 Ca1 Se1 180.0 2_666 .
O1 Ca1 P1 86.45(12) . 2_666
O1 Ca1 P1 93.55(12) 2_666 2_666
N1 Ca1 P1 28.95(13) 2_666 2_666
N1 Ca1 P1 151.05(13) . 2_666
Se1 Ca1 P1 39.73(3) 2_666 2_666
Se1 Ca1 P1 140.27(3) . 2_666
O1 Ca1 P1 93.55(12) . .
O1 Ca1 P1 86.45(12) 2_666 .
N1 Ca1 P1 151.05(13) 2_666 .
N1 Ca1 P1 28.95(13) . .
Se1 Ca1 P1 140.27(3) 2_666 .
Se1 Ca1 P1 39.73(3) . .
P1 Ca1 P1 180.0 2_666 .
N1 P1 C20 111.9(3) . .
N1 P1 C14 114.0(3) . .
C20 P1 C14 101.7(3) . .
N1 P1 Se1 109.3(2) . .
C20 P1 Se1 108.9(2) . .
C14 P1 Se1 110.7(2) . .
N1 P1 Ca1 47.37(19) . .
C20 P1 Ca1 118.0(2) . .
C14 P1 Ca1 139.9(2) . .
Se1 P1 Ca1 62.96(4) . .
C33 O1 C30 109.2(6) . .
C33 O1 Ca1 125.0(4) . .
C30 O1 Ca1 125.6(4) . .
C26 O2 C29 110.4(18) . .
C1 N1 P1 116.7(4) . .
C1 N1 Ca1 139.0(4) . .
P1 N1 Ca1 103.7(3) . .
N1 C1 C8 115.2(5) . .
N1 C1 C2 108.7(5) . .
C8 C1 C2 110.1(5) . .
N1 C1 H5 107.6 . .
C8 C1 H5 107.6 . .
C2 C1 H5 107.6 . .
C7 C2 C3 118.5(7) . .
C7 C2 C1 120.6(6) . .
C3 C2 C1 120.8(7) . .
C4 C3 C2 120.6(9) . .
C4 C3 H19 119.7 . .
C2 C3 H19 119.7 . .
C5 C4 C3 120.3(9) . .
C5 C4 H29 119.8 . .
C3 C4 H29 119.8 . .
C4 C5 C6 120.0(8) . .
C4 C5 H14 120.0 . .
C6 C5 H14 120.0 . .
C7 C6 C5 119.7(8) . .
C7 C6 H21 120.1 . .
C5 C6 H21 120.1 . .
C6 C7 C2 120.7(8) . .
C6 C7 H6 119.6 . .
C2 C7 H6 119.6 . .
C13 C8 C9 118.0(7) . .
C13 C8 C1 119.8(7) . .
C9 C8 C1 122.2(6) . .
C8 C9 C10 120.9(8) . .
C8 C9 H17 119.6 . .
C10 C9 H17 119.6 . .
C11 C10 C9 120.4(9) . .
C11 C10 H30 119.8 . .
C9 C10 H30 119.8 . .
C10 C11 C12 119.8(8) . .
C10 C11 H27 120.1 . .
C12 C11 H27 120.1 . .
C11 C12 C13 119.7(8) . .
C11 C12 H26 120.2 . .
C13 C12 H26 120.2 . .
C8 C13 C12 121.3(8) . .
C8 C13 H11 119.4 . .
C12 C13 H11 119.4 . .
C15 C14 C19 118.8(7) . .
C15 C14 P1 121.8(6) . .
C19 C14 P1 119.3(6) . .
C14 C15 C16 119.7(9) . .
C14 C15 H18 120.1 . .
C16 C15 H18 120.1 . .
C17 C16 C15 121.7(9) . .
C17 C16 H31 119.1 . .
C15 C16 H31 119.1 . .
C18 C17 C16 118.3(8) . .
C18 C17 H28 120.8 . .
C16 C17 H28 120.8 . .
C17 C18 C19 121.3(9) . .
C17 C18 H23 119.4 . .
C19 C18 H23 119.4 . .
C18 C19 C14 120.1(8) . .
C18 C19 H12 119.9 . .
C14 C19 H12 119.9 . .
C21 C20 C25 119.1(6) . .
C21 C20 P1 121.3(5) . .
C25 C20 P1 119.4(5) . .
C22 C21 C20 120.4(7) . .
C22 C21 H8 119.8 . .
C20 C21 H8 119.8 . .
C21 C22 C23 120.0(6) . .
C21 C22 H7 120.0 . .
C23 C22 H7 120.0 . .
C24 C23 C22 119.6(6) . .
C24 C23 H3 120.2 . .
C22 C23 H3 120.2 . .
C23 C24 C25 120.2(7) . .
C23 C24 H16 119.9 . .
C25 C24 H16 119.9 . .
C24 C25 C20 120.6(6) . .
C24 C25 H2 119.7 . .
C20 C25 H2 119.7 . .
O2 C26 C27 109.5(15) . .
O2 C26 H1C 125.3 . .
C27 C26 H1C 125.3 . .
C28 C27 C26 95.8(17) . .
C28 C27 H1DA 112.6 . .
C26 C27 H1DA 112.6 . .
C28 C27 H1DB 112.6 . .
C26 C27 H1DB 112.6 . .
H1DA C27 H1DB 110.1 . .
C27 C28 C29 111.5(15) . .
C27 C28 H1A 124.3 . .
C29 C28 H1A 124.3 . .
O2 C29 C28 102.2(19) . .
O2 C29 H1BA 111.3 . .
C28 C29 H1BA 111.3 . .
O2 C29 H1BB 111.3 . .
C28 C29 H1BB 111.3 . .
H1BA C29 H1BB 109.2 . .
O1 C30 C31 105.2(6) . .
O1 C30 H22A 110.7 . .
C31 C30 H22A 110.7 . .
O1 C30 H22B 110.7 . .
C31 C30 H22B 110.7 . .
H22A C30 H22B 108.8 . .
C30 C31 C32 102.2(7) . .
C30 C31 H24A 111.3 . .
C32 C31 H24A 111.3 . .
C30 C31 H24B 111.3 . .
C32 C31 H24B 111.3 . .
H24A C31 H24B 109.2 . .
C31 C32 C33 104.6(7) . .
C31 C32 H33A 110.8 . .
C33 C32 H33A 110.8 . .
C31 C32 H33B 110.8 . .
C33 C32 H33B 110.8 . .
H33A C32 H33B 108.9 . .
O1 C33 C32 106.3(6) . .
O1 C33 H13A 110.5 . .
C32 C33 H13A 110.5 . .
O1 C33 H13B 110.5 . .
C32 C33 H13B 110.5 . .
H13A C33 H13B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 P1 2.1449(18) .
Se1 Ca1 2.9889(8) .
Ca1 O1 2.427(5) .
Ca1 O1 2.427(5) 2_666
Ca1 N1 2.479(5) 2_666
Ca1 N1 2.479(5) .
Ca1 Se1 2.9889(8) 2_666
Ca1 P1 3.2737(16) 2_666
Ca1 P1 3.2737(16) .
P1 N1 1.631(6) .
P1 C20 1.825(7) .
P1 C14 1.831(7) .
O1 C33 1.446(9) .
O1 C30 1.448(9) .
O2 C26 1.410(19) .
O2 C29 1.45(2) .
N1 C1 1.460(8) .
C1 C8 1.520(10) .
C1 C2 1.531(9) .
C1 H5 0.9800 .
C2 C7 1.385(10) .
C2 C3 1.392(11) .
C3 C4 1.383(12) .
C3 H19 0.9300 .
C4 C5 1.364(14) .
C4 H29 0.9300 .
C5 C6 1.391(13) .
C5 H14 0.9300 .
C6 C7 1.382(10) .
C6 H21 0.9300 .
C7 H6 0.9300 .
C8 C13 1.375(10) .
C8 C9 1.384(10) .
C9 C10 1.388(11) .
C9 H17 0.9300 .
C10 C11 1.366(13) .
C10 H30 0.9300 .
C11 C12 1.372(14) .
C11 H27 0.9300 .
C12 C13 1.395(12) .
C12 H26 0.9300 .
C13 H11 0.9300 .
C14 C15 1.391(10) .
C14 C19 1.404(11) .
C15 C16 1.392(11) .
C15 H18 0.9300 .
C16 C17 1.383(14) .
C16 H31 0.9300 .
C17 C18 1.382(14) .
C17 H28 0.9300 .
C18 C19 1.387(11) .
C18 H23 0.9300 .
C19 H12 0.9300 .
C20 C21 1.388(9) .
C20 C25 1.398(9) .
C21 C22 1.386(9) .
C21 H8 0.9300 .
C22 C23 1.401(10) .
C22 H7 0.9300 .
C23 C24 1.381(10) .
C23 H3 0.9300 .
C24 C25 1.382(9) .
C24 H16 0.9300 .
C25 H2 0.9300 .
C26 C27 1.56(2) .
C26 H1C 0.9300 .
C27 C28 1.53(3) .
C27 H1DA 0.9700 .
C27 H1DB 0.9700 .
C28 C29 1.54(3) .
C28 H1A 0.9300 .
C29 H1BA 0.9700 .
C29 H1BB 0.9700 .
C30 C31 1.512(11) .
C30 H22A 0.9700 .
C30 H22B 0.9700 .
C31 C32 1.513(13) .
C31 H24A 0.9700 .
C31 H24B 0.9700 .
C32 C33 1.517(11) .
C32 H33A 0.9700 .
C32 H33B 0.9700 .
C33 H13A 0.9700 .
C33 H13B 0.9700 .
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 Ca1 O1 -95.98(13) . .
P1 Se1 Ca1 O1 84.02(13) . 2_666
P1 Se1 Ca1 N1 173.32(14) . 2_666
P1 Se1 Ca1 N1 -6.68(14) . .
P1 Se1 Ca1 Se1 -168(100) . 2_666
P1 Se1 Ca1 P1 180.0 . 2_666
Ca1 Se1 P1 N1 10.0(2) . .
Ca1 Se1 P1 C20 -112.5(2) . .
Ca1 Se1 P1 C14 136.5(2) . .
O1 Ca1 P1 N1 -82.0(3) . .
O1 Ca1 P1 N1 98.0(3) 2_666 .
N1 Ca1 P1 N1 180.000(1) 2_666 .
Se1 Ca1 P1 N1 12.9(3) 2_666 .
Se1 Ca1 P1 N1 -167.1(3) . .
P1 Ca1 P1 N1 175(100) 2_666 .
O1 Ca1 P1 C20 -176.8(3) . .
O1 Ca1 P1 C20 3.2(3) 2_666 .
N1 Ca1 P1 C20 85.1(4) 2_666 .
N1 Ca1 P1 C20 -94.9(4) . .
Se1 Ca1 P1 C20 -82.0(2) 2_666 .
Se1 Ca1 P1 C20 98.0(2) . .
P1 Ca1 P1 C20 80(100) 2_666 .
O1 Ca1 P1 C14 -5.4(4) . .
O1 Ca1 P1 C14 174.6(4) 2_666 .
N1 Ca1 P1 C14 -103.5(4) 2_666 .
N1 Ca1 P1 C14 76.5(4) . .
Se1 Ca1 P1 C14 89.4(4) 2_666 .
Se1 Ca1 P1 C14 -90.6(4) . .
P1 Ca1 P1 C14 -109(100) 2_666 .
O1 Ca1 P1 Se1 85.16(13) . .
O1 Ca1 P1 Se1 -94.84(13) 2_666 .
N1 Ca1 P1 Se1 -12.9(3) 2_666 .
N1 Ca1 P1 Se1 167.1(3) . .
Se1 Ca1 P1 Se1 180.0 2_666 .
P1 Ca1 P1 Se1 -18(100) 2_666 .
O1 Ca1 O1 C33 71(100) 2_666 .
N1 Ca1 O1 C33 -92.7(5) 2_666 .
N1 Ca1 O1 C33 87.3(5) . .
Se1 Ca1 O1 C33 -24.5(5) 2_666 .
Se1 Ca1 O1 C33 155.5(5) . .
P1 Ca1 O1 C33 -64.0(5) 2_666 .
P1 Ca1 O1 C33 116.0(5) . .
O1 Ca1 O1 C30 -104(100) 2_666 .
N1 Ca1 O1 C30 93.0(6) 2_666 .
N1 Ca1 O1 C30 -87.0(6) . .
Se1 Ca1 O1 C30 161.2(6) 2_666 .
Se1 Ca1 O1 C30 -18.8(6) . .
P1 Ca1 O1 C30 121.7(6) 2_666 .
P1 Ca1 O1 C30 -58.3(6) . .
C20 P1 N1 C1 -64.6(5) . .
C14 P1 N1 C1 50.2(6) . .
Se1 P1 N1 C1 174.7(4) . .
Ca1 P1 N1 C1 -173.1(6) . .
C20 P1 N1 Ca1 108.5(3) . .
C14 P1 N1 Ca1 -136.7(3) . .
Se1 P1 N1 Ca1 -12.2(2) . .
O1 Ca1 N1 C1 -90.6(6) . .
O1 Ca1 N1 C1 89.4(6) 2_666 .
N1 Ca1 N1 C1 126(100) 2_666 .
Se1 Ca1 N1 C1 -0.6(6) 2_666 .
Se1 Ca1 N1 C1 179.4(6) . .
P1 Ca1 N1 C1 -9.4(8) 2_666 .
P1 Ca1 N1 C1 170.6(8) . .
O1 Ca1 N1 P1 98.8(3) . .
O1 Ca1 N1 P1 -81.2(3) 2_666 .
N1 Ca1 N1 P1 -44(100) 2_666 .
Se1 Ca1 N1 P1 -171.17(18) 2_666 .
Se1 Ca1 N1 P1 8.83(18) . .
P1 Ca1 N1 P1 180.000(1) 2_666 .
P1 N1 C1 C8 -87.3(6) . .
Ca1 N1 C1 C8 102.9(7) . .
P1 N1 C1 C2 148.7(5) . .
Ca1 N1 C1 C2 -21.0(9) . .
N1 C1 C2 C7 77.7(8) . .
C8 C1 C2 C7 -49.3(9) . .
N1 C1 C2 C3 -102.3(8) . .
C8 C1 C2 C3 130.8(8) . .
C7 C2 C3 C4 -1.0(14) . .
C1 C2 C3 C4 178.9(9) . .
C2 C3 C4 C5 -0.4(17) . .
C3 C4 C5 C6 0.3(16) . .
C4 C5 C6 C7 1.1(14) . .
C5 C6 C7 C2 -2.5(12) . .
C3 C2 C7 C6 2.5(12) . .
C1 C2 C7 C6 -177.5(7) . .
N1 C1 C8 C13 166.0(6) . .
C2 C1 C8 C13 -70.7(8) . .
N1 C1 C8 C9 -16.1(9) . .
C2 C1 C8 C9 107.2(7) . .
C13 C8 C9 C10 1.6(11) . .
C1 C8 C9 C10 -176.3(7) . .
C8 C9 C10 C11 -1.4(13) . .
C9 C10 C11 C12 0.3(14) . .
C10 C11 C12 C13 0.4(14) . .
C9 C8 C13 C12 -0.9(11) . .
C1 C8 C13 C12 177.1(7) . .
C11 C12 C13 C8 -0.1(13) . .
N1 P1 C14 C15 101.1(6) . .
C20 P1 C14 C15 -138.2(6) . .
Se1 P1 C14 C15 -22.7(6) . .
Ca1 P1 C14 C15 49.5(7) . .
N1 P1 C14 C19 -74.7(6) . .
C20 P1 C14 C19 46.0(6) . .
Se1 P1 C14 C19 161.6(5) . .
Ca1 P1 C14 C19 -126.2(5) . .
C19 C14 C15 C16 1.2(10) . .
P1 C14 C15 C16 -174.5(6) . .
C14 C15 C16 C17 -0.8(12) . .
C15 C16 C17 C18 -0.4(13) . .
C16 C17 C18 C19 1.1(13) . .
C17 C18 C19 C14 -0.6(12) . .
C15 C14 C19 C18 -0.6(10) . .
P1 C14 C19 C18 175.3(6) . .
N1 P1 C20 C21 165.5(5) . .
C14 P1 C20 C21 43.4(6) . .
Se1 P1 C20 C21 -73.5(6) . .
Ca1 P1 C20 C21 -142.3(5) . .
N1 P1 C20 C25 -19.7(6) . .
C14 P1 C20 C25 -141.8(6) . .
Se1 P1 C20 C25 101.3(5) . .
Ca1 P1 C20 C25 32.5(6) . .
C25 C20 C21 C22 0.4(10) . .
P1 C20 C21 C22 175.3(5) . .
C20 C21 C22 C23 0.1(11) . .
C21 C22 C23 C24 -0.3(11) . .
C22 C23 C24 C25 -0.1(11) . .
C23 C24 C25 C20 0.6(11) . .
C21 C20 C25 C24 -0.8(10) . .
P1 C20 C25 C24 -175.7(5) . .
C29 O2 C26 C27 -29(2) . .
O2 C26 C27 C28 32(2) . .
C26 C27 C28 C29 -26(2) . .
C26 O2 C29 C28 10(2) . .
C27 C28 C29 O2 12(2) . .
C33 O1 C30 C31 24.5(9) . .
Ca1 O1 C30 C31 -160.4(5) . .
O1 C30 C31 C32 -34.9(9) . .
C30 C31 C32 C33 32.3(10) . .
C30 O1 C33 C32 -3.7(9) . .
Ca1 O1 C33 C32 -178.8(6) . .
C31 C32 C33 O1 -18.5(10) . .
