#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:54:13 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302698 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/56/1575629.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_1575629
loop_
_publ_author_name
'Mitchell, Aaron A.'
'Heine, Paul A.'
'Chang, Joseph'
'De Paolis, Adam'
'Patrick, Brian O.'
'Gates, Derek P.'
_publ_section_title
;
 Phospha-Peterson reactions with esters and thioesters: isolation of
 phosphaalkenes bearing C-heteroatom substituents.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14277
_journal_page_last               14285
_journal_paper_doi               10.1039/d5dt01781e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H48 Na2 O4 P2'
_chemical_formula_sum            'C40 H48 Na2 O4 P2'
_chemical_formula_weight         700.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1404(3)
_cell_length_b                   11.3809(3)
_cell_length_c                   13.9132(3)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      69.77
_cell_measurement_theta_min      3.75
_cell_volume                     1866.61(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24797
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.971
_diffrn_reflns_theta_min         5.081
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.8219.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+1.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3411
_reflns_number_total             3452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01781e2.cif
_cod_data_source_block           dg715_a
_cod_depositor_comments
'Adding full bibliography for 1575627--1575631.cif.'
_cod_database_code               1575629
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.741
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C12(H12), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
P1 P 0.20191(3) 0.63496(3) 0.45899(2) 0.02076(11) Uani 1 1 d . . . . .
Na1 Na 0.45200(4) 0.43692(4) 0.59469(3) 0.01752(13) Uani 1 1 d . . . . .
O1 O 0.38062(7) 0.50112(8) 0.43946(6) 0.01864(19) Uani 1 1 d . . . . .
O2 O 0.46129(8) 0.24296(8) 0.64150(7) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.29844(10) 0.57063(10) 0.40033(9) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.28362(10) 0.59474(11) 0.29164(9) 0.0152(2) Uani 1 1 d . . . . .
C9 C 0.34147(11) 0.63693(11) 0.65550(10) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.21542(11) 0.46907(11) 0.61455(10) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.25754(10) 0.57559(11) 0.58516(9) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.23186(10) 0.69663(11) 0.24531(9) 0.0184(3) Uani 1 1 d . . . . .
H3 H 0.203278 0.753545 0.283035 0.022 Uiso 1 1 calc R U . . .
C4 C 0.22174(11) 0.71557(12) 0.14498(9) 0.0212(3) Uani 1 1 d . . . . .
H4 H 0.187646 0.785756 0.114802 0.025 Uiso 1 1 calc R U . . .
C7 C 0.32471(11) 0.51271(11) 0.23428(9) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.361633 0.443897 0.264678 0.022 Uiso 1 1 calc R U . . .
C17 C 0.51376(11) 0.15383(12) 0.59330(10) 0.0218(3) Uani 1 1 d . . . . .
H17A H 0.594972 0.171785 0.599638 0.026 Uiso 1 1 calc R U . . .
H17B H 0.475393 0.148378 0.522154 0.026 Uiso 1 1 calc R U . . .
C10 C 0.37778(11) 0.59398(12) 0.75192(10) 0.0225(3) Uani 1 1 d . . . . .
H10 H 0.433632 0.636467 0.798427 0.027 Uiso 1 1 calc R U . . .
C12 C 0.25423(11) 0.42918(12) 0.71170(10) 0.0227(3) Uani 1 1 d . . . . .
H12 H 0.224901 0.357684 0.730572 0.027 Uiso 1 1 calc R U . . .
C6 C 0.31245(12) 0.53012(12) 0.13331(10) 0.0228(3) Uani 1 1 d . . . . .
H6 H 0.338969 0.472359 0.094967 0.027 Uiso 1 1 calc R U . . .
C5 C 0.26148(12) 0.63188(12) 0.08856(9) 0.0231(3) Uani 1 1 d . . . . .
H5 H 0.253765 0.644330 0.019753 0.028 Uiso 1 1 calc R U . . .
C11 C 0.33447(12) 0.49080(13) 0.78174(10) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.50033(12) 0.04087(12) 0.64610(10) 0.0251(3) Uani 1 1 d . . . . .
H18A H 0.558708 -0.017462 0.639841 0.030 Uiso 1 1 calc R U . . .
H18B H 0.424075 0.006315 0.620738 0.030 Uiso 1 1 calc R U . . .
C19 C 0.51682(12) 0.08286(12) 0.75249(10) 0.0256(3) Uani 1 1 d . . . . .
H19A H 0.480345 0.028778 0.791266 0.031 Uiso 1 1 calc R U . . .
H19B H 0.598320 0.090369 0.785513 0.031 Uiso 1 1 calc R U . . .
C16 C 0.13109(12) 0.39403(12) 0.54329(11) 0.0275(3) Uani 1 1 d . . . . .
H16A H 0.153304 0.388973 0.480174 0.041 Uiso 1 1 calc R U . . .
H16B H 0.055479 0.429329 0.532364 0.041 Uiso 1 1 calc R U . . .
H16C H 0.129699 0.315050 0.571029 0.041 Uiso 1 1 calc R U . . .
C14 C 0.39790(12) 0.74504(12) 0.62742(11) 0.0269(3) Uani 1 1 d . . . . .
H14A H 0.438978 0.785513 0.687503 0.040 Uiso 1 1 calc R U . . .
H14B H 0.340208 0.797697 0.588617 0.040 Uiso 1 1 calc R U . . .
H14C H 0.451267 0.722309 0.587847 0.040 Uiso 1 1 calc R U . . .
C15 C 0.37414(15) 0.44698(16) 0.88680(11) 0.0363(4) Uani 1 1 d . . . . .
H15A H 0.456202 0.433434 0.902012 0.055 Uiso 1 1 calc R U . . .
H15B H 0.335225 0.373265 0.894133 0.055 Uiso 1 1 calc R U . . .
H15C H 0.356715 0.505805 0.932446 0.055 Uiso 1 1 calc R U . . .
C20 C 0.45863(13) 0.20189(13) 0.73963(10) 0.0287(3) Uani 1 1 d . . . . .
H20A H 0.379342 0.194551 0.745753 0.034 Uiso 1 1 calc R U . . .
H20B H 0.499178 0.257572 0.790620 0.034 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 0.0181 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'
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'
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
C1 P1 C8 99.04(6) . . ?
O1 Na1 Na1 40.32(2) 3_666 3_666 ?
O1 Na1 Na1 41.56(2) . 3_666 ?
O1 Na1 O1 81.89(4) . 3_666 ?
O1 Na1 O2 124.50(4) . . ?
O1 Na1 C1 100.70(3) . 3_666 ?
O1 Na1 C1 23.51(3) 3_666 3_666 ?
O1 Na1 C9 108.38(4) 3_666 . ?
O1 Na1 C9 85.72(4) . . ?
O1 Na1 C13 154.20(4) 3_666 . ?
O1 Na1 C13 83.70(4) . . ?
O1 Na1 C8 69.29(4) . . ?
O1 Na1 C8 126.10(4) 3_666 . ?
O1 Na1 C10 112.70(4) 3_666 . ?
O1 Na1 C10 112.19(4) . . ?
O2 Na1 Na1 128.01(3) . 3_666 ?
O2 Na1 O1 111.50(4) . 3_666 ?
O2 Na1 C1 89.15(4) . 3_666 ?
O2 Na1 C9 132.32(4) . . ?
O2 Na1 C13 94.30(4) . . ?
O2 Na1 C8 122.39(4) . . ?
O2 Na1 C10 110.77(4) . . ?
C1 Na1 Na1 60.45(3) 3_666 3_666 ?
C1 Na1 C10 117.21(4) 3_666 . ?
C9 Na1 Na1 99.36(3) . 3_666 ?
C9 Na1 C1 123.62(4) . 3_666 ?
C9 Na1 C13 49.08(4) . . ?
C9 Na1 C10 26.54(4) . . ?
C13 Na1 Na1 122.12(3) . 3_666 ?
C13 Na1 C1 171.55(4) . 3_666 ?
C13 Na1 C10 54.34(4) . . ?
C8 Na1 Na1 99.42(3) . 3_666 ?
C8 Na1 C1 147.50(4) . 3_666 ?
C8 Na1 C9 28.83(4) . . ?
C8 Na1 C13 28.10(4) . . ?
C8 Na1 C10 48.14(4) . . ?
C10 Na1 Na1 120.36(3) . 3_666 ?
Na1 O1 Na1 98.11(4) . 3_666 ?
C1 O1 Na1 110.92(7) . 3_666 ?
C1 O1 Na1 133.43(8) . . ?
C17 O2 Na1 122.70(7) . . ?
C17 O2 C20 108.79(10) . . ?
C20 O2 Na1 124.46(8) . . ?
P1 C1 Na1 141.84(6) . 3_666 ?
O1 C1 P1 126.90(9) . . ?
O1 C1 Na1 45.57(6) . 3_666 ?
O1 C1 C2 115.54(10) . . ?
C2 C1 P1 117.53(9) . . ?
C2 C1 Na1 84.62(7) . 3_666 ?
C3 C2 C1 123.10(11) . . ?
C7 C2 C1 118.65(11) . . ?
C7 C2 C3 118.24(11) . . ?
C8 C9 Na1 73.46(7) . . ?
C8 C9 C14 121.37(12) . . ?
C10 C9 Na1 86.74(8) . . ?
C10 C9 C8 120.06(12) . . ?
C10 C9 C14 118.49(12) . . ?
C14 C9 Na1 107.33(8) . . ?
C8 C13 Na1 69.78(7) . . ?
C8 C13 C16 122.07(12) . . ?
C12 C13 Na1 86.57(8) . . ?
C12 C13 C8 119.81(12) . . ?
C12 C13 C16 118.10(12) . . ?
C16 C13 Na1 112.84(8) . . ?
P1 C8 Na1 111.15(5) . . ?
C9 C8 P1 120.95(10) . . ?
C9 C8 Na1 77.72(7) . . ?
C13 C8 P1 120.80(10) . . ?
C13 C8 Na1 82.12(7) . . ?
C13 C8 C9 118.23(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.89(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.09(12) . . ?
C5 C4 H4 120.0 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.04(12) . . ?
C6 C7 H7 119.5 . . ?
O2 C17 H17A 110.7 . . ?
O2 C17 H17B 110.7 . . ?
O2 C17 C18 105.14(10) . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
Na1 C10 H10 119.4 . . ?
C9 C10 Na1 66.72(7) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 Na1 85.33(8) . . ?
C11 C10 C9 121.84(12) . . ?
C11 C10 H10 119.1 . . ?
C13 C12 H12 118.9 . . ?
C11 C12 C13 122.12(12) . . ?
C11 C12 H12 118.9 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.02(12) . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.69(12) . . ?
C6 C5 H5 120.2 . . ?
C10 C11 C12 117.91(12) . . ?
C10 C11 C15 120.81(13) . . ?
C12 C11 C15 121.28(13) . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C17 C18 C19 101.63(11) . . ?
H18A C18 H18B 109.3 . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 C18 102.48(11) . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C20 C19 106.49(11) . . ?
O2 C20 H20A 110.4 . . ?
O2 C20 H20B 110.4 . . ?
C19 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 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
P1 C1 1.7414(12) . ?
P1 C8 1.8513(13) . ?
Na1 Na1 3.4396(9) 3_666 ?
Na1 O1 2.3051(10) 3_666 ?
Na1 O1 2.2482(9) . ?
Na1 O2 2.2967(10) . ?
Na1 C1 3.0152(13) 3_666 ?
Na1 C9 2.8708(13) . ?
Na1 C13 2.9730(13) . ?
Na1 C8 2.8164(13) . ?
Na1 C10 3.1202(13) . ?
O1 C1 1.2876(15) . ?
O2 C17 1.4453(16) . ?
O2 C20 1.4507(16) . ?
C1 C2 1.5049(16) . ?
C2 C3 1.4004(18) . ?
C2 C7 1.3955(18) . ?
C9 C8 1.4165(18) . ?
C9 C10 1.3965(19) . ?
C9 C14 1.5045(18) . ?
C13 C8 1.4137(18) . ?
C13 C12 1.3966(19) . ?
C13 C16 1.5083(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3887(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.3910(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5087(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C11 C15 1.5102(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.522(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5185(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
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
P1 C1 C2 C3 26.80(15) . . . . ?
P1 C1 C2 C7 -154.13(9) . . . . ?
Na1 O1 C1 P1 -129.85(8) 3_666 . . . ?
Na1 O1 C1 P1 -5.10(17) . . . . ?
Na1 O1 C1 Na1 124.75(11) . . . 3_666 ?
Na1 O1 C1 C2 176.87(8) . . . . ?
Na1 O1 C1 C2 52.12(11) 3_666 . . . ?
Na1 O2 C17 C18 -179.58(8) . . . . ?
Na1 O2 C20 C19 -155.64(9) . . . . ?
Na1 C1 C2 C3 -120.50(11) 3_666 . . . ?
Na1 C1 C2 C7 58.57(10) 3_666 . . . ?
Na1 C9 C8 P1 -107.46(8) . . . . ?
Na1 C9 C8 C13 73.97(10) . . . . ?
Na1 C9 C10 C11 -68.19(12) . . . . ?
Na1 C13 C8 P1 109.97(8) . . . . ?
Na1 C13 C8 C9 -71.46(10) . . . . ?
Na1 C13 C12 C11 63.96(12) . . . . ?
Na1 C10 C11 C12 -57.72(11) . . . . ?
Na1 C10 C11 C15 121.91(12) . . . . ?
O1 C1 C2 C3 -154.98(11) . . . . ?
O1 C1 C2 C7 24.10(16) . . . . ?
O2 C17 C18 C19 -37.10(13) . . . . ?
C1 P1 C8 Na1 1.72(7) . . . . ?
C1 P1 C8 C9 89.78(10) . . . . ?
C1 P1 C8 C13 -91.69(10) . . . . ?
C1 C2 C3 C4 179.03(11) . . . . ?
C1 C2 C7 C6 179.46(11) . . . . ?
C2 C3 C4 C5 1.13(19) . . . . ?
C2 C7 C6 C5 1.8(2) . . . . ?
C9 C10 C11 C12 1.11(19) . . . . ?
C9 C10 C11 C15 -179.26(13) . . . . ?
C13 C12 C11 C10 -1.22(19) . . . . ?
C13 C12 C11 C15 179.16(13) . . . . ?
C8 P1 C1 Na1 -61.36(10) . . . 3_666 ?
C8 P1 C1 O1 1.17(12) . . . . ?
C8 P1 C1 C2 179.16(9) . . . . ?
C8 C9 C10 Na1 68.75(10) . . . . ?
C8 C9 C10 C11 0.56(19) . . . . ?
C8 C13 C12 C11 -0.36(19) . . . . ?
C3 C2 C7 C6 -1.42(18) . . . . ?
C3 C4 C5 C6 -0.77(19) . . . . ?
C7 C2 C3 C4 -0.04(17) . . . . ?
C7 C6 C5 C4 -0.7(2) . . . . ?
C17 O2 C20 C19 2.12(15) . . . . ?
C17 C18 C19 C20 37.39(13) . . . . ?
C10 C9 C8 P1 176.45(9) . . . . ?
C10 C9 C8 Na1 -76.09(11) . . . . ?
C10 C9 C8 C13 -2.12(17) . . . . ?
C12 C13 C8 P1 -176.56(9) . . . . ?
C12 C13 C8 Na1 73.47(11) . . . . ?
C12 C13 C8 C9 2.01(17) . . . . ?
C18 C19 C20 O2 -25.07(14) . . . . ?
C16 C13 C8 P1 5.05(16) . . . . ?
C16 C13 C8 Na1 -104.92(11) . . . . ?
C16 C13 C8 C9 -176.37(11) . . . . ?
C16 C13 C12 C11 178.09(12) . . . . ?
C14 C9 C8 P1 -6.92(16) . . . . ?
C14 C9 C8 Na1 100.54(11) . . . . ?
C14 C9 C8 C13 174.51(11) . . . . ?
C14 C9 C10 Na1 -107.98(11) . . . . ?
C14 C9 C10 C11 -176.16(12) . . . . ?
C20 O2 C17 C18 22.18(14) . . . . ?
