#------------------------------------------------------------------------------
#$Date: 2023-10-25 02:00:15 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714297.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_7714297
loop_
_publ_author_name
'Aman, Michal'
'Dostál, Libor'
'R°užička, Aleš'
'Ruzickova, Zdenka'
'Jambor, Roman'
_publ_section_title
;
 B-substituted group 1 phosphides: Synthesis and reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02568C
_journal_year                    2023
_chemical_formula_moiety         'C72 H98 B2 Na2 O4 P2 Se2'
_chemical_formula_sum            'C72 H98 B2 Na2 O4 P2 Se2'
_chemical_formula_weight         1314.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX4 v2022.10-0'
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.217(2)
_cell_angle_beta                 93.157(2)
_cell_angle_gamma                102.117(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3398(6)
_cell_length_b                   11.6405(7)
_cell_length_c                   14.3578(9)
_cell_measurement_reflns_used    67540
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     1682.99(18)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52468
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.366
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0830
_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)+(0.0002P)²+34.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6315
_reflns_number_total             6572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02568c7.cif
_cod_data_source_block           9
_cod_database_code               7714297
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.845
;
loop_
_space_group_symop_operation_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_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 0.66038(8) 0.55272(7) 0.60351(5) 0.0172(3) Uani 0.9520(19) 1 d . . P A 1
P1 P 0.627295 0.719584 0.663404 0.0111(4) Uani 0.917(2) 1 d . . P A 1
C30 C -0.0589(16) 0.363(2) 0.6771(13) 0.051(4) Uani 0.76(6) 1 d . . P B 1
H30A H -0.073509 0.280942 0.694798 0.061 Uiso 0.76(6) 1 calc R U P B 1
H30B H -0.144455 0.381259 0.654870 0.061 Uiso 0.76(6) 1 calc R U P B 1
C31 C 0.012(2) 0.452(2) 0.7588(16) 0.054(5) Uani 0.76(6) 1 d . . P B 1
H31A H 0.002916 0.533646 0.748590 0.065 Uiso 0.76(6) 1 calc R U P B 1
H31B H -0.021243 0.429792 0.819831 0.065 Uiso 0.76(6) 1 calc R U P B 1
P1A P 0.864293 0.959146 0.910501 0.0111(4) Uani 0.083(2) 1 d . . P A 2
Se1A Se 0.9002(15) 0.7964(13) 0.8461(10) 0.0172(3) Uani 0.0480(19) 1 d . . P A 2
C31A C -0.004(7) 0.399(11) 0.753(6) 0.063(19) Uani 0.24(6) 1 d . . P B 2
H31C H -0.032469 0.313479 0.759777 0.076 Uiso 0.24(6) 1 calc R U P B 2
H31D H -0.040185 0.443106 0.802662 0.076 Uiso 0.24(6) 1 calc R U P B 2
C30A C -0.042(5) 0.429(10) 0.664(4) 0.057(17) Uani 0.24(6) 1 d . . P B 2
H30C H -0.135210 0.389753 0.644871 0.068 Uiso 0.24(6) 1 calc R U P B 2
H30D H -0.032667 0.515131 0.662020 0.068 Uiso 0.24(6) 1 calc R U P B 2
P1B P 0.572(2) 0.6922(19) 0.6429(15) 0.0111(4) Uani 0.083(2) 1 d . . P A 3
Na1 Na 0.3800(3) 0.4192(3) 0.6016(2) 0.0322(8) Uani 1 1 d . . . . .
O1 O 0.1716(6) 0.4083(7) 0.6570(4) 0.0397(15) Uani 1 1 d . . . . .
C1 C 0.4529(7) 0.7217(6) 0.6641(5) 0.0195(14) Uani 1 1 d . . . . .
B1 B 0.6750(8) 0.7748(8) 0.8039(6) 0.0200(15) Uani 1 1 d . . . . .
O2 O 0.4317(6) 0.2764(6) 0.6921(5) 0.0392(16) Uani 1 1 d . . . . .
C2 C 0.4221(7) 0.7602(7) 0.7552(6) 0.0214(14) Uani 1 1 d . . . . .
C3 C 0.5263(8) 0.7878(7) 0.8282(5) 0.0209(14) Uani 1 1 d . . . . .
C6 C 0.2598(8) 0.8040(8) 0.8610(7) 0.0304(17) Uani 1 1 d . . . . .
H6 H 0.172287 0.810818 0.873398 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3561(9) 0.8277(8) 0.9299(6) 0.0318(18) Uani 1 1 d . . . . .
H5 H 0.334945 0.849257 0.991125 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4904(8) 0.8216(7) 0.9140(6) 0.0279(17) Uani 1 1 d . . . . .
H4 H 0.556092 0.841568 0.964541 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1931(8) 0.7417(7) 0.6920(7) 0.0300(17) Uani 1 1 d . . . . .
H8 H 0.104895 0.750147 0.699916 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2882(8) 0.7685(7) 0.7690(6) 0.0269(16) Uani 1 1 d . . . . .
C9 C 0.2256(8) 0.7038(7) 0.6064(7) 0.0297(17) Uani 1 1 d . . . . .
H9 H 0.159038 0.682910 0.556516 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3575(8) 0.6952(7) 0.5912(6) 0.0264(16) Uani 1 1 d . . . . .
H10 H 0.379837 0.671210 0.530931 0.032 Uiso 1 1 calc R U . A 3
C13 C 0.6871(10) 1.0153(8) 0.5131(7) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.649865 1.082826 0.507930 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6349(9) 0.9296(7) 0.5712(6) 0.0281(17) Uani 1 1 d . . . . .
H12 H 0.561013 0.938232 0.605362 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6895(8) 0.8293(7) 0.5807(5) 0.0213(14) Uani 1 1 d . . . . .
C14 C 0.7939(10) 1.0027(8) 0.4624(7) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.829079 1.060866 0.421430 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7965(9) 0.8203(8) 0.5300(6) 0.0315(18) Uani 1 1 d . . . . .
H16 H 0.835214 0.753567 0.535296 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8490(10) 0.9058(9) 0.4715(7) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.923172 0.897686 0.437490 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7800(7) 0.9019(7) 0.8001(5) 0.0187(14) Uani 1 1 d . . . . .
H17 H 0.742781 0.944258 0.749949 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7956(8) 0.9825(8) 0.8895(5) 0.0271(17) Uani 1 1 d . . . . .
H18A H 0.829613 0.942716 0.941792 0.033 Uiso 1 1 calc R U . . .
H18B H 0.707545 0.996220 0.904557 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8909(9) 1.1026(7) 0.8811(7) 0.0318(18) Uani 1 1 d . . . . .
H19A H 0.853271 1.146616 0.833246 0.038 Uiso 1 1 calc R U . . .
H19B H 0.901561 1.149868 0.941631 0.038 Uiso 1 1 calc R U . . .
C20 C 1.0245(9) 1.0831(8) 0.8539(7) 0.036(2) Uani 1 1 d . . . . .
H20A H 1.065309 1.045746 0.904851 0.043 Uiso 1 1 calc R U . A 2
H20B H 1.083637 1.160177 0.845920 0.043 Uiso 1 1 calc R U . A 2
C21 C 1.0122(9) 1.0050(8) 0.7632(6) 0.0316(18) Uani 1 1 d . . . . .
H21A H 0.979956 1.045507 0.710705 0.038 Uiso 1 1 calc R U . . .
H21B H 1.100084 0.989870 0.749409 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9183(7) 0.8922(7) 0.7730(5) 0.0198(14) Uani 1 1 d . . . . .
H22A H 0.957433 0.849081 0.820835 0.024 Uiso 1 1 calc R U . A 2
H22B H 0.909073 0.844204 0.712915 0.024 Uiso 1 1 calc R U . A 2
C23 C 0.7267(8) 0.6697(7) 0.8549(5) 0.0211(14) Uani 1 1 d . . . . .
H23 H 0.791255 0.643556 0.813565 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6153(9) 0.5605(8) 0.8641(6) 0.0307(18) Uani 1 1 d . . . . .
H24A H 0.548453 0.583048 0.904137 0.037 Uiso 1 1 calc R U . . .
H24B H 0.570868 0.533412 0.801474 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6653(10) 0.4595(8) 0.9054(7) 0.039(2) Uani 1 1 d . . . . .
H25A H 0.722893 0.429657 0.861361 0.047 Uiso 1 1 calc R U . . .
H25B H 0.588901 0.394531 0.913719 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7437(12) 0.4974(9) 1.0002(7) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.683450 0.516888 1.047042 0.053 Uiso 1 1 calc R U . . .
H26B H 0.781939 0.431753 1.022098 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8542(10) 0.6042(9) 0.9906(6) 0.038(2) Uani 1 1 d . . . . .
H27A H 0.919448 0.582010 0.948958 0.045 Uiso 1 1 calc R U . . .
H27B H 0.900402 0.631104 1.052666 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7997(9) 0.7044(8) 0.9506(6) 0.0303(18) Uani 1 1 d . . . . .
H28A H 0.738391 0.729331 0.994304 0.036 Uiso 1 1 calc R U . . .
H28B H 0.873946 0.772503 0.945482 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0443(10) 0.3886(12) 0.6056(8) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.033926 0.320876 0.558945 0.064 Uiso 1 1 calc R U . B 1
H29B H 0.035077 0.459187 0.572639 0.064 Uiso 1 1 calc R U . B 1
C32 C 0.1539(11) 0.4398(10) 0.7524(7) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.215527 0.515037 0.773613 0.051 Uiso 1 1 calc R U . B 1
H32B H 0.172338 0.378089 0.792767 0.051 Uiso 1 1 calc R U . B 1
C33 C 0.5530(11) 0.2360(11) 0.6878(9) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.630210 0.303075 0.697109 0.063 Uiso 1 1 calc R U . . .
H33B H 0.556495 0.193917 0.626429 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5537(12) 0.1521(9) 0.7670(9) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.600647 0.088709 0.750318 0.061 Uiso 1 1 calc R U . . .
H34B H 0.595635 0.195122 0.826178 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4098(13) 0.1042(11) 0.7745(10) 0.061(3) Uani 1 1 d . . . . .
H35A H 0.391674 0.076850 0.837463 0.073 Uiso 1 1 calc R U . . .
H35B H 0.375018 0.038483 0.726903 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3512(11) 0.2113(10) 0.7563(9) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.258574 0.186280 0.729473 0.060 Uiso 1 1 calc R U . . .
H36B H 0.351968 0.259957 0.815206 0.060 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
P1 Se1 Na1 96.75(8) . . ?
P1 Se1 Na1 101.40(8) . 2_666 ?
Na1 Se1 Na1 89.24(9) . 2_666 ?
C1 P1 C11 103.5(3) . . ?
C1 P1 B1 96.3(3) . . ?
C11 P1 B1 115.0(3) . . ?
C1 P1 Se1 112.3(2) . . ?
C11 P1 Se1 105.7(2) . . ?
B1 P1 Se1 122.3(2) . . ?
C29 C30 C31 99.1(16) . . ?
C29 C30 H30A 111.9 . . ?
C31 C30 H30A 111.9 . . ?
C29 C30 H30B 111.9 . . ?
C31 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?
C32 C31 C30 101.1(15) . . ?
C32 C31 H31A 111.6 . . ?
C30 C31 H31A 111.6 . . ?
C32 C31 H31B 111.6 . . ?
C30 C31 H31B 111.6 . . ?
H31A C31 H31B 109.4 . . ?
Se1A P1A C20 98.9(5) . . ?
Se1A P1A C22 41.7(4) . . ?
C20 P1A C22 67.8(3) . . ?
P1A Se1A B1 79.5(5) . . ?
C30A C31A C32 100(6) . . ?
C30A C31A H31C 111.7 . . ?
C32 C31A H31C 111.7 . . ?
C30A C31A H31D 111.7 . . ?
C32 C31A H31D 111.7 . . ?
H31C C31A H31D 109.5 . . ?
C29 C30A C31A 104(7) . . ?
C29 C30A H30C 110.9 . . ?
C31A C30A H30C 110.9 . . ?
C29 C30A H30D 110.9 . . ?
C31A C30A H30D 110.9 . . ?
H30C C30A H30D 108.9 . . ?
C1 P1B C11 109.9(13) . . ?
C1 P1B C10 33.1(6) . . ?
C11 P1B C10 104.9(10) . . ?
C1 P1B Na1 83.1(10) . . ?
C11 P1B Na1 143.9(10) . . ?
C10 P1B Na1 67.4(6) . . ?
O2 Na1 O1 94.6(3) . . ?
O2 Na1 Se1 94.01(19) . . ?
O1 Na1 Se1 147.4(2) . . ?
O2 Na1 Se1 136.0(2) . 2_666 ?
O1 Na1 Se1 104.3(2) . 2_666 ?
Se1 Na1 Se1 90.76(9) . 2_666 ?
O2 Na1 P1B 116.4(4) . . ?
O1 Na1 P1B 111.6(4) . . ?
O2 Na1 Na1 124.3(2) . 2_666 ?
O1 Na1 Na1 140.8(2) . 2_666 ?
Se1 Na1 Na1 45.49(7) . 2_666 ?
Se1 Na1 Na1 45.27(7) 2_666 2_666 ?
P1B Na1 Na1 58.4(4) . 2_666 ?
C32 O1 C29 108.0(8) . . ?
C32 O1 Na1 122.1(6) . . ?
C29 O1 Na1 129.3(6) . . ?
C10 C1 P1B 113.2(11) . . ?
C10 C1 C2 121.2(7) . . ?
P1B C1 C2 125.0(11) . . ?
C10 C1 P1 128.5(6) . . ?
C2 C1 P1 110.3(5) . . ?
C23 B1 C3 114.3(7) . . ?
C23 B1 C17 118.1(6) . . ?
C3 B1 C17 113.6(6) . . ?
C23 B1 P1 107.9(5) . . ?
C3 B1 P1 96.2(5) . . ?
C17 B1 P1 103.4(5) . . ?
C23 B1 Se1A 60.5(5) . . ?
C3 B1 Se1A 151.1(6) . . ?
C17 B1 Se1A 58.5(5) . . ?
C36 O2 C33 109.3(8) . . ?
C36 O2 Na1 127.4(6) . . ?
C33 O2 Na1 123.3(6) . . ?
C1 C2 C7 118.3(7) . . ?
C1 C2 C3 118.6(7) . . ?
C7 C2 C3 123.1(7) . . ?
C4 C3 C2 116.0(7) . . ?
C4 C3 B1 125.4(7) . . ?
C2 C3 B1 118.6(6) . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C4 C5 121.8(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C9 C8 C7 121.3(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C6 124.2(8) . . ?
C8 C7 C2 118.8(8) . . ?
C6 C7 C2 117.0(8) . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 119.6(8) . . ?
C1 C10 P1B 33.7(7) . . ?
C9 C10 P1B 152.5(9) . . ?
C1 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
P1B C10 H10 86.9 . . ?
C12 C13 C14 119.8(9) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C16 C11 C12 117.6(7) . . ?
C16 C11 P1 121.1(6) . . ?
C12 C11 P1 121.2(6) . . ?
C16 C11 P1B 125.2(9) . . ?
C12 C11 P1B 115.3(8) . . ?
C15 C14 C13 119.9(9) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C11 C16 C15 121.6(8) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C14 C15 C16 120.1(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C18 C17 C22 108.0(6) . . ?
C18 C17 B1 114.7(6) . . ?
C22 C17 B1 114.6(6) . . ?
C18 C17 H17 106.3 . . ?
C22 C17 H17 106.3 . . ?
B1 C17 H17 106.3 . . ?
C17 C18 C19 112.7(7) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 109.8(7) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 C21 111.6(7) . . ?
C19 C20 P1A 51.5(4) . . ?
C21 C20 P1A 91.1(5) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
P1A C20 H20A 73.1 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
P1A C20 H20B 157.2 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 109.6(7) . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C17 115.8(7) . . ?
C21 C22 P1A 90.9(5) . . ?
C17 C22 P1A 53.1(3) . . ?
C21 C22 H22A 108.3 . . ?
C17 C22 H22A 108.3 . . ?
P1A C22 H22A 73.8 . . ?
C21 C22 H22B 108.3 . . ?
C17 C22 H22B 108.3 . . ?
P1A C22 H22B 158.7 . . ?
H22A C22 H22B 107.4 . . ?
C28 C23 C24 108.0(7) . . ?
C28 C23 B1 115.6(6) . . ?
C24 C23 B1 113.2(7) . . ?
C28 C23 H23 106.5 . . ?
C24 C23 H23 106.5 . . ?
B1 C23 H23 106.5 . . ?
C25 C24 C23 113.0(7) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.9(8) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 110.0(8) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 C28 111.1(8) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 112.6(7) . . ?
C23 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30A C29 O1 107(2) . . ?
O1 C29 C30 106.3(10) . . ?
O1 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O1 C32 C31 107.9(12) . . ?
O1 C32 C31A 100(3) . . ?
O1 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O1 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C34 105.9(9) . . ?
O2 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 102.2(9) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C34 C35 C36 101.8(9) . . ?
C34 C35 H35A 111.4 . . ?
C36 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C36 C35 H35B 111.4 . . ?
H35A C35 H35B 109.3 . . ?
O2 C36 C35 106.5(9) . . ?
O2 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
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 P1 2.1802(7) . ?
Se1 Na1 2.986(4) . ?
Se1 Na1 2.997(3) 2_666 ?
P1 C1 1.809(7) . ?
P1 C11 1.834(8) . ?
P1 B1 2.082(8) . ?
C30 C29 1.52(2) . ?
C30 C31 1.56(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.51(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
P1A Se1A 2.173(14) . ?
P1A C20 2.183(9) . ?
P1A C22 2.224(7) . ?
Se1A B1 2.331(17) . ?
C31A C30A 1.40(13) . ?
C31A C32 1.61(8) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C30A C29 1.39(5) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
P1B C1 1.40(2) . ?
P1B C11 2.07(2) . ?
P1B C10 2.31(2) . ?
P1B Na1 3.38(2) . ?
Na1 O2 2.297(7) . ?
Na1 O1 2.319(7) . ?
Na1 Na1 4.202(7) 2_666 ?
O1 C32 1.430(11) . ?
O1 C29 1.442(12) . ?
C1 C10 1.374(11) . ?
C1 C2 1.432(11) . ?
B1 C23 1.628(11) . ?
B1 C3 1.632(11) . ?
B1 C17 1.646(11) . ?
O2 C36 1.419(11) . ?
O2 C33 1.433(12) . ?
C2 C7 1.433(11) . ?
C2 C3 1.433(11) . ?
C3 C4 1.367(11) . ?
C6 C5 1.339(13) . ?
C6 C7 1.426(12) . ?
C6 H6 0.9500 . ?
C5 C4 1.435(12) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C8 C9 1.365(13) . ?
C8 C7 1.414(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C13 C12 1.378(12) . ?
C13 C14 1.384(14) . ?
C13 H13 0.9500 . ?
C12 C11 1.409(11) . ?
C12 H12 0.9500 . ?
C11 C16 1.377(11) . ?
C14 C15 1.375(14) . ?
C14 H14 0.9500 . ?
C16 C15 1.381(12) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.528(10) . ?
C17 C22 1.528(10) . ?
C17 H17 1.0000 . ?
C18 C19 1.546(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.479(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.522(11) . ?
C23 C24 1.543(11) . ?
C23 H23 1.0000 . ?
C24 C25 1.516(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.537(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.541(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.487(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.526(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
