# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ppnnadme_a
_database_code_depnum_ccdc_archive 'CCDC 2090432'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 N Na O2 P2'
_chemical_formula_weight         317.22

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1413(5)
_cell_length_b                   10.5119(7)
_cell_length_c                   11.2705(8)
_cell_angle_alpha                106.580(2)
_cell_angle_beta                 107.348(2)
_cell_angle_gamma                90.391(2)
_cell_volume                     770.08(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6058
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.13

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.310
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644369
_exptl_absorpt_correction_T_max  0.958805
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5745
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5745
_reflns_number_gt                3582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       APEX3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+1.2630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5745
_refine_ls_number_parameters     224
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.7555(2) 0.46040(17) 0.50541(16) 0.0195(4) Uani 1 1 d . . . . .
P1 P 0.86543(19) 0.61499(12) 0.31694(12) 0.0201(3) Uani 1 1 d . . . . .
P2 P 0.78460(19) 0.57000(12) 0.11419(12) 0.0213(3) Uani 1 1 d . . . . .
N1 N 0.8853(5) 0.4592(3) 0.3275(3) 0.0165(8) Uani 1 1 d . . . . .
O1 O 0.5969(4) 0.5971(3) 0.6501(3) 0.0176(7) Uani 1 1 d . . . . .
O2 O 0.3924(5) 0.7467(3) 0.4960(3) 0.0227(7) Uani 1 1 d . . . . .
C1 C 0.7894(6) 0.4007(4) 0.0964(4) 0.0150(10) Uani 1 1 d . . . . .
C2 C 0.8415(6) 0.3633(4) 0.2102(4) 0.0176(10) Uani 1 1 d . . . . .
C3 C 0.8126(11) 0.2210(5) 0.2049(7) 0.015(3) Uani 0.506(5) 1 d G U P A 1
C4 C 0.8943(13) 0.1813(7) 0.3154(5) 0.022(7) Uani 0.506(5) 1 d G U P A 1
H4A H 0.967777 0.245188 0.395057 0.027 Uiso 0.506(5) 1 calc R U P A 1
C5 C 0.8686(12) 0.0482(8) 0.3093(5) 0.025(3) Uani 0.506(5) 1 d G U P A 1
H5A H 0.924431 0.021010 0.384791 0.029 Uiso 0.506(5) 1 calc R U P A 1
C6 C 0.7611(11) -0.0453(6) 0.1927(7) 0.028(2) Uani 0.506(5) 1 d G U P A 1
H6A H 0.743508 -0.136304 0.188534 0.033 Uiso 0.506(5) 1 calc R U P A 1
C7 C 0.6794(9) -0.0056(5) 0.0822(5) 0.029(3) Uani 0.506(5) 1 d G U P A 1
H7A H 0.605930 -0.069441 0.002541 0.035 Uiso 0.506(5) 1 calc R U P A 1
C8 C 0.7051(9) 0.1276(6) 0.0883(5) 0.016(2) Uani 0.506(5) 1 d G U P A 1
C9 C 0.6104(14) 0.1730(9) -0.0314(9) 0.023(2) Uani 0.506(5) 1 d . U P A 1
H9A H 0.477915 0.199847 -0.030914 0.028 Uiso 0.506(5) 1 calc R U P A 1
H9B H 0.594078 0.097707 -0.111212 0.028 Uiso 0.506(5) 1 calc R U P A 1
C3' C 0.8788(11) 0.2193(5) 0.2010(7) 0.015(3) Uani 0.494(5) 1 d G U P A 2
C4' C 0.8974(12) 0.1739(7) 0.3080(5) 0.014(7) Uani 0.494(5) 1 d G U P A 2
H4'A H 0.894759 0.234172 0.388182 0.017 Uiso 0.494(5) 1 calc R U P A 2
C5' C 0.9200(12) 0.0403(8) 0.2976(5) 0.022(3) Uani 0.494(5) 1 d G U P A 2
H5'A H 0.932696 0.009289 0.370735 0.027 Uiso 0.494(5) 1 calc R U P A 2
C6' C 0.9239(10) -0.0479(5) 0.1803(6) 0.025(2) Uani 0.494(5) 1 d G U P A 2
H6'A H 0.939318 -0.139216 0.173211 0.030 Uiso 0.494(5) 1 calc R U P A 2
C7' C 0.9053(9) -0.0025(5) 0.0733(5) 0.017(2) Uani 0.494(5) 1 d G U P A 2
H7'A H 0.908001 -0.062839 -0.006869 0.021 Uiso 0.494(5) 1 calc R U P A 2
C8' C 0.8828(9) 0.1310(5) 0.0837(5) 0.016(2) Uani 0.494(5) 1 d G U P A 2
C9' C 0.8759(13) 0.1830(9) -0.0299(8) 0.016(2) Uani 0.494(5) 1 d . U P A 2
H9'A H 0.828463 0.109250 -0.112549 0.019 Uiso 0.494(5) 1 calc R U P A 2
H9'B H 1.010153 0.218286 -0.020627 0.019 Uiso 0.494(5) 1 calc R U P A 2
C10 C 0.7388(7) 0.2932(4) -0.0337(4) 0.0214(11) Uani 1 1 d . . . . .
H10A H 0.861370 0.262443 -0.051187 0.026 Uiso 0.506(5) 1 calc R U P A 1
H10B H 0.665037 0.329506 -0.104095 0.026 Uiso 0.506(5) 1 calc R U P A 1
H10C H 0.747956 0.333510 -0.101340 0.026 Uiso 0.494(5) 1 calc R U P A 2
H10D H 0.601136 0.254054 -0.057939 0.026 Uiso 0.494(5) 1 calc R U P A 2
C11 C 0.6406(7) 0.5417(5) 0.7576(4) 0.0228(11) Uani 1 1 d . . . . .
H11A H 0.554957 0.575234 0.810941 0.034 Uiso 1 1 calc R U . . .
H11B H 0.778784 0.568009 0.811067 0.034 Uiso 1 1 calc R U . . .
H11C H 0.617587 0.444153 0.723815 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6132(7) 0.7400(4) 0.6984(4) 0.0231(11) Uani 1 1 d . . . . .
H12A H 0.745642 0.773487 0.762020 0.028 Uiso 1 1 calc R U . . .
H12B H 0.513859 0.768096 0.743476 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5809(7) 0.7976(5) 0.5876(4) 0.0244(12) Uani 1 1 d . . . . .
H13A H 0.588985 0.896103 0.620512 0.029 Uiso 1 1 calc R U . . .
H13B H 0.684215 0.773518 0.545224 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3385(8) 0.8206(5) 0.4036(5) 0.0294(12) Uani 1 1 d . . . . .
H14A H 0.216313 0.777191 0.334708 0.044 Uiso 1 1 calc R U . . .
H14B H 0.444082 0.823371 0.365051 0.044 Uiso 1 1 calc R U . . .
H14C H 0.318187 0.911780 0.447920 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na1 O2 2.407(3) 2_666 ?
Na1 O1 2.407(3) . ?
Na1 N1 2.444(4) . ?
Na1 O1 2.552(3) 2_666 ?
Na1 N1 2.650(4) 2_766 ?
Na1 C11 3.082(5) . ?
Na1 P1 3.109(2) 2_766 ?
Na1 P1 3.274(2) . ?
Na1 Na1 3.630(3) 2_766 ?
Na1 Na1 3.722(3) 2_666 ?
P1 N1 1.680(4) . ?
P1 P2 2.0908(17) . ?
P2 C1 1.734(4) . ?
N1 C2 1.360(5) . ?
O1 C12 1.435(5) . ?
O1 C11 1.444(5) . ?
O2 C13 1.418(5) . ?
O2 C14 1.436(5) . ?
C1 C2 1.395(6) . ?
C1 C10 1.513(6) . ?
C2 C3 1.489(7) . ?
C2 C3' 1.518(7) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 C9 1.527(10) . ?
C9 C10 1.566(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3' C4' 1.3900 . ?
C3' C8' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.3900 . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.3900 . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.517(9) . ?
C9' C10 1.523(9) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.498(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O2 Na1 O1 94.32(12) 2_666 . ?
O2 Na1 N1 118.17(13) 2_666 . ?
O1 Na1 N1 142.19(13) . . ?
O2 Na1 O1 67.98(11) 2_666 2_666 ?
O1 Na1 O1 82.75(11) . 2_666 ?
N1 Na1 O1 91.64(12) . 2_666 ?
O2 Na1 N1 115.60(12) 2_666 2_766 ?
O1 Na1 N1 93.74(12) . 2_766 ?
N1 Na1 N1 89.20(12) . 2_766 ?
O1 Na1 N1 175.27(13) 2_666 2_766 ?
O2 Na1 C11 77.41(12) 2_666 . ?
O1 Na1 C11 27.11(11) . . ?
N1 Na1 C11 164.37(14) . . ?
O1 Na1 C11 95.84(12) 2_666 . ?
N1 Na1 C11 82.25(12) 2_766 . ?
O2 Na1 P1 84.22(9) 2_666 2_766 ?
O1 Na1 P1 106.02(9) . 2_766 ?
N1 Na1 P1 96.58(10) . 2_766 ?
O1 Na1 P1 151.57(10) 2_666 2_766 ?
N1 Na1 P1 32.69(8) 2_766 2_766 ?
C11 Na1 P1 83.27(10) . 2_766 ?
O2 Na1 P1 142.94(10) 2_666 . ?
O1 Na1 P1 112.36(9) . . ?
N1 Na1 P1 29.93(9) . . ?
O1 Na1 P1 89.60(8) 2_666 . ?
N1 Na1 P1 88.82(9) 2_766 . ?
C11 Na1 P1 136.15(11) . . ?
P1 Na1 P1 110.73(5) 2_766 . ?
O2 Na1 Na1 129.30(11) 2_666 2_766 ?
O1 Na1 Na1 125.41(11) . 2_766 ?
N1 Na1 Na1 46.89(9) . 2_766 ?
O1 Na1 Na1 138.32(11) 2_666 2_766 ?
N1 Na1 Na1 42.32(8) 2_766 2_766 ?
C11 Na1 Na1 123.36(11) . 2_766 ?
P1 Na1 Na1 57.50(5) 2_766 2_766 ?
P1 Na1 Na1 53.23(5) . 2_766 ?
O2 Na1 Na1 77.98(10) 2_666 2_666 ?
O1 Na1 Na1 42.85(8) . 2_666 ?
N1 Na1 Na1 122.04(11) . 2_666 ?
O1 Na1 Na1 39.90(7) 2_666 2_666 ?
N1 Na1 Na1 136.50(11) 2_766 2_666 ?
C11 Na1 Na1 59.62(9) . 2_666 ?
P1 Na1 Na1 141.38(8) 2_766 2_666 ?
P1 Na1 Na1 103.96(7) . 2_666 ?
Na1 Na1 Na1 152.47(10) 2_766 2_666 ?
N1 P1 P2 98.51(14) . . ?
N1 P1 Na1 58.45(13) . 2_766 ?
P2 P1 Na1 125.93(7) . 2_766 ?
N1 P1 Na1 46.54(13) . . ?
P2 P1 Na1 132.04(7) . . ?
Na1 P1 Na1 69.27(5) 2_766 . ?
C1 P2 P1 91.19(15) . . ?
C2 N1 P1 114.0(3) . . ?
C2 N1 Na1 126.5(3) . . ?
P1 N1 Na1 103.53(17) . . ?
C2 N1 Na1 125.2(3) . 2_766 ?
P1 N1 Na1 88.86(15) . 2_766 ?
Na1 N1 Na1 90.80(12) . 2_766 ?
C12 O1 C11 109.8(3) . . ?
C12 O1 Na1 128.1(3) . . ?
C11 O1 Na1 103.5(2) . . ?
C12 O1 Na1 102.8(2) . 2_666 ?
C11 O1 Na1 115.3(2) . 2_666 ?
Na1 O1 Na1 97.25(11) . 2_666 ?
C13 O2 C14 110.6(3) . . ?
C13 O2 Na1 118.0(2) . 2_666 ?
C14 O2 Na1 130.4(3) . 2_666 ?
C2 C1 C10 118.8(4) . . ?
C2 C1 P2 117.0(3) . . ?
C10 C1 P2 124.2(3) . . ?
N1 C2 C1 119.2(4) . . ?
N1 C2 C3 118.9(4) . . ?
C1 C2 C3 120.8(4) . . ?
N1 C2 C3' 121.3(4) . . ?
C1 C2 C3' 118.8(4) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 120.3(5) . . ?
C8 C3 C2 119.7(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 C9 120.4(5) . . ?
C3 C8 C9 119.6(5) . . ?
C8 C9 C10 111.4(6) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C4' C3' C8' 120.0 . . ?
C4' C3' C2 119.8(5) . . ?
C8' C3' C2 120.1(5) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C6' C5' H5'A 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C7' C6' H6'A 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' H7'A 120.0 . . ?
C6' C7' H7'A 120.0 . . ?
C7' C8' C3' 120.0 . . ?
C7' C8' C9' 120.2(5) . . ?
C3' C8' C9' 119.6(5) . . ?
C8' C9' C10 110.1(6) . . ?
C8' C9' H9'A 109.6 . . ?
C10 C9' H9'A 109.6 . . ?
C8' C9' H9'B 109.6 . . ?
C10 C9' H9'B 109.6 . . ?
H9'A C9' H9'B 108.2 . . ?
C1 C10 C9' 111.9(5) . . ?
C1 C10 C9 109.6(5) . . ?
C1 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C1 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C1 C10 H10C 109.2 . . ?
C9' C10 H10C 109.2 . . ?
C1 C10 H10D 109.2 . . ?
C9' C10 H10D 109.2 . . ?
H10C C10 H10D 107.9 . . ?
O1 C11 Na1 49.42(19) . . ?
O1 C11 H11A 109.5 . . ?
Na1 C11 H11A 155.6 . . ?
O1 C11 H11B 109.5 . . ?
Na1 C11 H11B 91.4 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
Na1 C11 H11C 73.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 109.8(4) . . ?
O1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
O1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O2 C13 C12 109.1(4) . . ?
O2 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
O2 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
P2 P1 N1 C2 -1.3(3) . . . . ?
Na1 P1 N1 C2 -128.5(3) 2_766 . . . ?
Na1 P1 N1 C2 141.0(4) . . . . ?
P2 P1 N1 Na1 -142.27(12) . . . . ?
Na1 P1 N1 Na1 90.54(14) 2_766 . . . ?
P2 P1 N1 Na1 127.18(9) . . . 2_766 ?
Na1 P1 N1 Na1 -90.54(14) . . . 2_766 ?
P1 P2 C1 C2 -0.7(4) . . . . ?
P1 P2 C1 C10 178.5(4) . . . . ?
P1 N1 C2 C1 1.0(5) . . . . ?
Na1 N1 C2 C1 131.4(4) . . . . ?
Na1 N1 C2 C1 -105.7(4) 2_766 . . . ?
P1 N1 C2 C3 -167.3(4) . . . . ?
Na1 N1 C2 C3 -36.9(6) . . . . ?
Na1 N1 C2 C3 86.0(5) 2_766 . . . ?
P1 N1 C2 C3' 171.3(4) . . . . ?
Na1 N1 C2 C3' -58.3(6) . . . . ?
Na1 N1 C2 C3' 64.6(6) 2_766 . . . ?
C10 C1 C2 N1 -179.3(4) . . . . ?
P2 C1 C2 N1 0.0(6) . . . . ?
C10 C1 C2 C3 -11.2(7) . . . . ?
P2 C1 C2 C3 168.0(4) . . . . ?
C10 C1 C2 C3' 10.1(7) . . . . ?
P2 C1 C2 C3' -170.6(4) . . . . ?
N1 C2 C3 C4 -22.7(7) . . . . ?
C1 C2 C3 C4 169.2(4) . . . . ?
N1 C2 C3 C8 158.0(4) . . . . ?
C1 C2 C3 C8 -10.1(8) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C5 -179.3(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 C9 -178.0(7) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C2 C3 C8 C7 179.3(7) . . . . ?
C4 C3 C8 C9 178.0(7) . . . . ?
C2 C3 C8 C9 -2.7(8) . . . . ?
C7 C8 C9 C10 -148.5(5) . . . . ?
C3 C8 C9 C10 33.5(9) . . . . ?
N1 C2 C3' C4' 20.7(6) . . . . ?
C1 C2 C3' C4' -169.0(4) . . . . ?
N1 C2 C3' C8' -163.1(4) . . . . ?
C1 C2 C3' C8' 7.2(7) . . . . ?
C8' C3' C4' C5' 0.0 . . . . ?
C2 C3' C4' C5' 176.2(6) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C6' C7' C8' C3' 0.0 . . . . ?
C6' C7' C8' C9' 176.0(6) . . . . ?
C4' C3' C8' C7' 0.0 . . . . ?
C2 C3' C8' C7' -176.2(6) . . . . ?
C4' C3' C8' C9' -176.0(6) . . . . ?
C2 C3' C8' C9' 7.8(7) . . . . ?
C7' C8' C9' C10 146.5(5) . . . . ?
C3' C8' C9' C10 -37.5(8) . . . . ?
C2 C1 C10 C9' -40.6(6) . . . . ?
P2 C1 C10 C9' 140.2(5) . . . . ?
C2 C1 C10 C9 41.2(6) . . . . ?
P2 C1 C10 C9 -138.0(5) . . . . ?
C8' C9' C10 C1 52.2(7) . . . . ?
C8 C9 C10 C1 -50.7(8) . . . . ?
C12 O1 C11 Na1 -139.5(4) . . . . ?
Na1 O1 C11 Na1 104.9(2) 2_666 . . . ?
C11 O1 C12 C13 176.3(4) . . . . ?
Na1 O1 C12 C13 49.6(5) . . . . ?
Na1 O1 C12 C13 -60.4(4) 2_666 . . . ?
C14 O2 C13 C12 167.5(4) . . . . ?
Na1 O2 C13 C12 -22.5(5) 2_666 . . . ?
O1 C12 C13 O2 58.2(5) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.127

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pnnpph
_database_code_depnum_ccdc_archive 'CCDC 2090434'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 N2 P2'
_chemical_formula_weight         296.23

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.5266(7)
_cell_length_b                   5.1677(2)
_cell_length_c                   12.6369(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.827(3)
_cell_angle_gamma                90
_cell_volume                     1392.67(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2615
_cell_measurement_theta_min      3.5280
_cell_measurement_theta_max      30.2130

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9820
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1673
_reflns_number_gt                1423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+0.3860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1673
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.52900(2) 0.97381(6) 0.82992(3) 0.01526(11) Uani 1 1 d . . . . .
N1 N 0.57476(5) 0.7123(2) 0.80170(9) 0.0146(2) Uani 1 1 d . . . . .
C1 C 0.57557(6) 0.6567(2) 0.70319(10) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.53387(6) 0.7984(3) 0.61494(10) 0.0153(3) Uani 1 1 d . . . . .
H2A H 0.5147(7) 0.684(3) 0.5612(12) 0.015(4) Uiso 1 1 d . . . . .
H2B H 0.5582(8) 0.923(3) 0.5838(12) 0.023(4) Uiso 1 1 d . . . . .
C3 C 0.61854(6) 0.4532(2) 0.67250(10) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.65186(6) 0.2968(3) 0.75139(11) 0.0159(3) Uani 1 1 d . . . . .
H4A H 0.647065 0.322421 0.824278 0.019 Uiso 1 1 calc R U . . .
C5 C 0.69164(6) 0.1057(3) 0.72382(11) 0.0191(3) Uani 1 1 d . . . . .
H5A H 0.713513 -0.001021 0.777722 0.023 Uiso 1 1 calc R U . . .
C6 C 0.69980(6) 0.0690(3) 0.61758(12) 0.0205(3) Uani 1 1 d . . . . .
H6A H 0.727333 -0.062062 0.599042 0.025 Uiso 1 1 calc R U . . .
C7 C 0.66770(6) 0.2239(3) 0.53865(11) 0.0193(3) Uani 1 1 d . . . . .
H7A H 0.673392 0.199839 0.466065 0.023 Uiso 1 1 calc R U . . .
C8 C 0.62715(6) 0.4145(3) 0.56611(10) 0.0168(3) Uani 1 1 d . . . . .
H8A H 0.605071 0.519629 0.511842 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.7377(11) . ?
P1 C2 1.8429(14) 2_656 ?
P1 P1 2.2254(7) 2_656 ?
N1 C1 1.2800(17) . ?
C1 C3 1.4866(18) . ?
C1 C2 1.5207(18) . ?
C2 H2A 0.953(15) . ?
C2 H2B 0.947(16) . ?
C3 C8 1.3964(18) . ?
C3 C4 1.4022(18) . ?
C4 C5 1.3826(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.3910(18) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?

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
N1 P1 C2 99.26(6) . 2_656 ?
N1 P1 P1 94.44(4) . 2_656 ?
C2 P1 P1 89.59(5) 2_656 2_656 ?
C1 N1 P1 117.21(10) . . ?
N1 C1 C3 120.26(12) . . ?
N1 C1 C2 121.35(12) . . ?
C3 C1 C2 118.39(11) . . ?
C1 C2 P1 110.50(9) . 2_656 ?
C1 C2 H2A 112.2(9) . . ?
P1 C2 H2A 107.8(9) 2_656 . ?
C1 C2 H2B 109.1(10) . . ?
P1 C2 H2B 107.4(10) 2_656 . ?
H2A C2 H2B 109.6(13) . . ?
C8 C3 C4 118.68(12) . . ?
C8 C3 C1 121.42(12) . . ?
C4 C3 C1 119.90(12) . . ?
C5 C4 C3 120.46(13) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.32(13) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 119.95(13) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 119.82(13) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 C3 120.77(13) . . ?
C7 C8 H8A 119.6 . . ?
C3 C8 H8A 119.6 . . ?

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
C2 P1 N1 C1 109.41(10) 2_656 . . . ?
P1 P1 N1 C1 19.10(10) 2_656 . . . ?
P1 N1 C1 C3 173.76(9) . . . . ?
P1 N1 C1 C2 -5.23(16) . . . . ?
N1 C1 C2 P1 -16.17(16) . . . 2_656 ?
C3 C1 C2 P1 164.82(9) . . . 2_656 ?
N1 C1 C3 C8 -170.51(12) . . . . ?
C2 C1 C3 C8 8.52(18) . . . . ?
N1 C1 C3 C4 8.88(19) . . . . ?
C2 C1 C3 C4 -172.09(12) . . . . ?
C8 C3 C4 C5 -1.02(19) . . . . ?
C1 C3 C4 C5 179.57(12) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 C3 0.3(2) . . . . ?
C4 C3 C8 C7 0.35(19) . . . . ?
C1 C3 C8 C7 179.75(12) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nannppttrlnm
_database_code_depnum_ccdc_archive 'CCDC 2090433'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H92 N4 Na4 O12 P4'
_chemical_formula_weight         1325.25

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.7757(3)
_cell_length_b                   21.2281(4)
_cell_length_c                   19.6970(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.9970(10)
_cell_angle_gamma                90
_cell_volume                     6806.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.50

_exptl_crystal_description       cube
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8521
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79557
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16394
_reflns_number_gt                13699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+2.8337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16394
_refine_ls_number_parameters     935
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.44847(3) 0.77917(3) 0.31119(3) 0.01905(11) Uani 1 1 d . . . . .
Na2 Na 0.65666(3) 0.77142(2) 0.31906(3) 0.01789(11) Uani 1 1 d . . . . .
Na3 Na 0.65386(4) 0.59844(3) 0.32338(3) 0.02473(12) Uani 1 1 d . . . . .
Na4 Na 0.43639(3) 0.61170(3) 0.28107(3) 0.02190(12) Uani 1 1 d . . . . .
P1 P 0.56478(2) 0.69436(2) 0.41029(2) 0.01631(7) Uani 1 1 d . . . . .
P2 P 0.57046(2) 0.69136(2) 0.52644(2) 0.01729(7) Uani 1 1 d . . . . .
P3 P 0.53965(2) 0.69822(2) 0.20824(2) 0.01694(7) Uani 1 1 d . . . . .
P4 P 0.54299(2) 0.71112(2) 0.09457(2) 0.01952(8) Uani 1 1 d . . . . .
N1 N 0.58023(7) 0.77366(5) 0.40658(6) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.46205(7) 0.67858(5) 0.38210(6) 0.0167(2) Uani 1 1 d . . . . .
N3 N 0.52426(7) 0.77579(6) 0.22360(6) 0.0196(2) Uani 1 1 d . . . . .
N4 N 0.64107(7) 0.68016(5) 0.23848(6) 0.0163(2) Uani 1 1 d . . . . .
O1 O 0.35934(7) 0.84560(6) 0.35355(6) 0.0311(2) Uani 1 1 d . . . . .
O2 O 0.31549(6) 0.79064(5) 0.22264(5) 0.0269(2) Uani 1 1 d . . . . .
O3 O 0.79016(6) 0.77513(5) 0.40579(5) 0.0259(2) Uani 1 1 d . . . . .
O4 O 0.74617(6) 0.84532(5) 0.28563(5) 0.0248(2) Uani 1 1 d . . . . .
O5 O 0.75400(7) 0.56698(5) 0.43346(6) 0.0305(2) Uani 1 1 d . . . . .
O6 O 0.76004(8) 0.52328(6) 0.30300(7) 0.0392(3) Uani 1 1 d . . . . .
O7 O 0.52936(14) 0.53188(8) 0.34590(12) 0.0366(5) Uani 0.689(4) 1 d D U P A 1
O8 O 0.58433(18) 0.52904(10) 0.22619(11) 0.0513(8) Uani 0.689(4) 1 d D U P A 1
O7' O 0.5624(3) 0.5234(2) 0.3821(3) 0.0414(13) Uani 0.311(4) 1 d D U P A 2
O8' O 0.5363(3) 0.53696(15) 0.24140(18) 0.0276(11) Uani 0.311(4) 1 d D U P A 2
O9 O 0.32778(7) 0.53275(6) 0.29312(6) 0.0345(3) Uani 1 1 d D . . . .
O10 O 0.33933(7) 0.58971(6) 0.17031(6) 0.0375(3) Uani 1 1 d . . . . .
C1 C 0.58354(8) 0.77633(6) 0.53064(7) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.58672(8) 0.80515(6) 0.46895(7) 0.0172(2) Uani 1 1 d . . . . .
C3 C 0.60207(8) 0.87420(6) 0.46982(7) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.62797(10) 0.90465(7) 0.41621(8) 0.0284(3) Uani 1 1 d . . . . .
H4A H 0.637492 0.880521 0.378319 0.034 Uiso 1 1 calc R U . . .
C5 C 0.64017(11) 0.96922(8) 0.41683(9) 0.0341(4) Uani 1 1 d . . . . .
H5A H 0.658430 0.988775 0.379919 0.041 Uiso 1 1 calc R U . . .
C6 C 0.62580(10) 1.00510(7) 0.47102(8) 0.0293(3) Uani 1 1 d . . . . .
H6A H 0.632900 1.049499 0.471078 0.035 Uiso 1 1 calc R U . . .
C7 C 0.60098(9) 0.97597(7) 0.52528(8) 0.0247(3) Uani 1 1 d . . . . .
H7A H 0.591424 1.000721 0.562709 0.030 Uiso 1 1 calc R U . . .
C8 C 0.58976(8) 0.91101(7) 0.52599(7) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.56047(9) 0.87919(7) 0.58364(7) 0.0236(3) Uani 1 1 d . . . . .
H9A H 0.499760 0.876458 0.570384 0.028 Uiso 1 1 calc R U . . .
H9B H 0.576579 0.904808 0.626791 0.028 Uiso 1 1 calc R U . . .
C10 C 0.59645(9) 0.81315(7) 0.59812(7) 0.0217(3) Uani 1 1 d . . . . .
H10A H 0.655943 0.816077 0.620336 0.026 Uiso 1 1 calc R U . . .
H10B H 0.569561 0.791009 0.630828 0.026 Uiso 1 1 calc R U . . .
C11 C 0.45996(8) 0.67975(6) 0.50505(7) 0.0168(2) Uani 1 1 d . . . . .
C12 C 0.42145(8) 0.67603(6) 0.43531(7) 0.0151(2) Uani 1 1 d . . . . .
C13 C 0.33057(8) 0.66865(6) 0.41559(7) 0.0159(2) Uani 1 1 d . . . . .
C14 C 0.28462(8) 0.67936(6) 0.34737(7) 0.0201(3) Uani 1 1 d . . . . .
H14A H 0.311891 0.690889 0.312191 0.024 Uiso 1 1 calc R U . . .
C15 C 0.19950(9) 0.67339(7) 0.33016(8) 0.0265(3) Uani 1 1 d . . . . .
H15A H 0.169144 0.680549 0.283443 0.032 Uiso 1 1 calc R U . . .
C16 C 0.15898(9) 0.65702(8) 0.38111(8) 0.0298(3) Uani 1 1 d . . . . .
H16A H 0.100813 0.653374 0.369589 0.036 Uiso 1 1 calc R U . . .
C17 C 0.20374(9) 0.64600(7) 0.44889(8) 0.0256(3) Uani 1 1 d . . . . .
H17A H 0.175837 0.634634 0.483698 0.031 Uiso 1 1 calc R U . . .
C18 C 0.28892(8) 0.65130(6) 0.46687(7) 0.0182(3) Uani 1 1 d . . . . .
C19 C 0.33746(8) 0.63679(7) 0.53964(7) 0.0209(3) Uani 1 1 d . . . . .
H19A H 0.355336 0.592228 0.542134 0.025 Uiso 1 1 calc R U . . .
H19B H 0.302137 0.642608 0.572798 0.025 Uiso 1 1 calc R U . . .
C20 C 0.41242(8) 0.67920(7) 0.56089(7) 0.0203(3) Uani 1 1 d . . . . .
H20A H 0.394734 0.722583 0.568497 0.024 Uiso 1 1 calc R U . . .
H20B H 0.448231 0.663931 0.605415 0.024 Uiso 1 1 calc R U . . .
C21 C 0.52590(8) 0.79484(7) 0.10251(7) 0.0214(3) Uani 1 1 d D . . . .
C22 C 0.51874(8) 0.81488(6) 0.16697(7) 0.0191(3) Uani 1 1 d D . . . .
C23 C 0.49954(11) 0.88249(6) 0.17773(10) 0.0210(3) Uani 0.812(5) 1 d DG U P B 1
C24 C 0.50579(12) 0.90636(7) 0.24453(8) 0.0251(5) Uani 0.812(5) 1 d G U P B 1
H24A H 0.525043 0.880227 0.284277 0.030 Uiso 0.812(5) 1 calc R U P B 1
C25 C 0.48387(12) 0.96845(8) 0.25318(9) 0.0331(6) Uani 0.812(5) 1 d G U P B 1
H25A H 0.488142 0.984762 0.298836 0.040 Uiso 0.812(5) 1 calc R U P B 1
C26 C 0.45570(11) 1.00668(6) 0.19503(11) 0.0350(6) Uani 0.812(5) 1 d G U P B 1
H26A H 0.440719 1.049122 0.200941 0.042 Uiso 0.812(5) 1 calc R U P B 1
C27 C 0.44945(12) 0.98282(7) 0.12823(10) 0.0324(6) Uani 0.812(5) 1 d G U P B 1
H27A H 0.430196 1.008948 0.088487 0.039 Uiso 0.812(5) 1 calc R U P B 1
C28 C 0.47137(12) 0.92072(8) 0.11958(8) 0.0267(5) Uani 0.812(5) 1 d DG U P B 1
C29 C 0.46322(12) 0.89342(9) 0.04656(9) 0.0299(5) Uani 0.812(5) 1 d D U P B 1
H29A H 0.407365 0.875734 0.029377 0.036 Uiso 0.812(5) 1 calc R U P B 1
H29B H 0.470109 0.927657 0.014328 0.036 Uiso 0.812(5) 1 calc R U P B 1
C30 C 0.52611(18) 0.84228(13) 0.04560(14) 0.0286(6) Uani 0.812(5) 1 d D U P B 1
H30A H 0.512932 0.820984 -0.000478 0.034 Uiso 0.812(5) 1 calc R U P B 1
H30B H 0.581405 0.861316 0.052823 0.034 Uiso 0.812(5) 1 calc R U P B 1
C23' C 0.4977(5) 0.8841(2) 0.1668(4) 0.0210(3) Uani 0.188(5) 1 d DG U P B 2
C24' C 0.4820(6) 0.9087(3) 0.2277(4) 0.025(2) Uani 0.188(5) 1 d G U P B 2
H24B H 0.485062 0.882221 0.267178 0.030 Uiso 0.188(5) 1 calc R U P B 2
C25' C 0.4618(6) 0.9719(4) 0.2309(4) 0.035(3) Uani 0.188(5) 1 d G U P B 2
H25B H 0.451039 0.988706 0.272509 0.042 Uiso 0.188(5) 1 calc R U P B 2
C26' C 0.4572(6) 1.0106(2) 0.1732(5) 0.044(3) Uani 0.188(5) 1 d G U P B 2
H26B H 0.443426 1.053868 0.175328 0.053 Uiso 0.188(5) 1 calc R U P B 2
C27' C 0.4729(5) 0.9861(3) 0.1123(4) 0.030(2) Uani 0.188(5) 1 d G U P B 2
H27B H 0.469837 1.012547 0.072816 0.036 Uiso 0.188(5) 1 calc R U P B 2
C28' C 0.4931(5) 0.9228(3) 0.1091(3) 0.017(2) Uani 0.188(5) 1 d DG U P B 2
C29' C 0.5241(6) 0.9016(4) 0.0471(4) 0.034(2) Uani 0.188(5) 1 d D U P B 2
H29C H 0.584401 0.906861 0.056673 0.041 Uiso 0.188(5) 1 calc R U P B 2
H29D H 0.498247 0.926682 0.005163 0.041 Uiso 0.188(5) 1 calc R U P B 2
C30' C 0.5011(7) 0.8328(4) 0.0355(4) 0.026(3) Uani 0.188(5) 1 d D U P B 2
H30C H 0.528343 0.815104 0.000448 0.032 Uiso 0.188(5) 1 calc R U P B 2
H30D H 0.440988 0.829330 0.016492 0.032 Uiso 0.188(5) 1 calc R U P B 2
C31 C 0.65387(8) 0.70096(6) 0.12016(7) 0.0180(3) Uani 1 1 d . . . . .
C32 C 0.68684(8) 0.68738(6) 0.18921(7) 0.0159(2) Uani 1 1 d . . . . .
C33 C 0.77718(8) 0.67970(6) 0.21332(7) 0.0170(2) Uani 1 1 d . . . . .
C34 C 0.81750(8) 0.68039(6) 0.28413(7) 0.0207(3) Uani 1 1 d . . . . .
H34A H 0.786240 0.684481 0.318186 0.025 Uiso 1 1 calc R U . . .
C35 C 0.90252(9) 0.67521(7) 0.30588(8) 0.0275(3) Uani 1 1 d . . . . .
H35A H 0.928987 0.676160 0.354309 0.033 Uiso 1 1 calc R U . . .
C36 C 0.94842(9) 0.66865(8) 0.25647(9) 0.0321(3) Uani 1 1 d . . . . .
H36A H 1.006528 0.665128 0.270865 0.039 Uiso 1 1 calc R U . . .
C37 C 0.90925(9) 0.66725(8) 0.18621(9) 0.0294(3) Uani 1 1 d . . . . .
H37A H 0.941012 0.662572 0.152611 0.035 Uiso 1 1 calc R U . . .
C38 C 0.82465(9) 0.67251(7) 0.16369(7) 0.0214(3) Uani 1 1 d . . . . .
C39 C 0.78210(9) 0.66857(7) 0.08750(7) 0.0255(3) Uani 1 1 d . . . . .
H39A H 0.764490 0.624602 0.075565 0.031 Uiso 1 1 calc R U . . .
H39B H 0.820931 0.680656 0.059067 0.031 Uiso 1 1 calc R U . . .
C40 C 0.70766(9) 0.71171(7) 0.06999(7) 0.0233(3) Uani 1 1 d . . . . .
H40A H 0.725978 0.756168 0.072776 0.028 Uiso 1 1 calc R U . . .
H40B H 0.675754 0.703432 0.021565 0.028 Uiso 1 1 calc R U . . .
C41 C 0.36017(11) 0.84062(9) 0.42590(9) 0.0378(4) Uani 1 1 d . . . . .
H41A H 0.333059 0.877517 0.440115 0.057 Uiso 1 1 calc R U . . .
H41B H 0.417106 0.838562 0.453646 0.057 Uiso 1 1 calc R U . . .
H41C H 0.330915 0.802354 0.433665 0.057 Uiso 1 1 calc R U . . .
C42 C 0.27781(10) 0.84932(8) 0.31139(9) 0.0307(3) Uani 1 1 d . . . . .
H42A H 0.251194 0.888498 0.322027 0.037 Uiso 1 1 calc R U . . .
H42B H 0.245222 0.812989 0.321035 0.037 Uiso 1 1 calc R U . . .
C43 C 0.28153(10) 0.84894(8) 0.23630(9) 0.0322(3) Uani 1 1 d . . . . .
H43A H 0.225718 0.854030 0.205596 0.039 Uiso 1 1 calc R U . . .
H43B H 0.316186 0.884139 0.227090 0.039 Uiso 1 1 calc R U . . .
C44 C 0.31366(10) 0.78363(10) 0.15024(8) 0.0376(4) Uani 1 1 d . . . . .
H44A H 0.256575 0.784415 0.122704 0.056 Uiso 1 1 calc R U . . .
H44B H 0.338972 0.743398 0.142886 0.056 Uiso 1 1 calc R U . . .
H44C H 0.344187 0.818260 0.135410 0.056 Uiso 1 1 calc R U . . .
C45 C 0.79166(10) 0.75611(9) 0.47541(8) 0.0352(4) Uani 1 1 d . . . . .
H45A H 0.848433 0.756440 0.503667 0.053 Uiso 1 1 calc R U . . .
H45B H 0.769069 0.713487 0.474803 0.053 Uiso 1 1 calc R U . . .
H45C H 0.758519 0.785323 0.495679 0.053 Uiso 1 1 calc R U . . .
C46 C 0.82607(10) 0.83505(8) 0.40258(8) 0.0312(3) Uani 1 1 d . . . . .
H46A H 0.882561 0.835827 0.432825 0.037 Uiso 1 1 calc R U . . .
H46B H 0.793391 0.867954 0.419066 0.037 Uiso 1 1 calc R U . . .
C47 C 0.82786(9) 0.84722(8) 0.32799(9) 0.0304(3) Uani 1 1 d . . . . .
H47A H 0.852487 0.889022 0.323989 0.036 Uiso 1 1 calc R U . . .
H47B H 0.861755 0.814858 0.312062 0.036 Uiso 1 1 calc R U . . .
C48 C 0.74418(10) 0.85078(8) 0.21291(8) 0.0301(3) Uani 1 1 d . . . . .
H48A H 0.765483 0.892117 0.203881 0.045 Uiso 1 1 calc R U . . .
H48B H 0.687451 0.846319 0.185263 0.045 Uiso 1 1 calc R U . . .
H48C H 0.778225 0.817630 0.199738 0.045 Uiso 1 1 calc R U . . .
C49 C 0.73789(12) 0.56947(11) 0.50115(9) 0.0445(4) Uani 1 1 d . . . . .
H49A H 0.789541 0.575838 0.536422 0.067 Uiso 1 1 calc R U . . .
H49B H 0.712632 0.529809 0.510539 0.067 Uiso 1 1 calc R U . . .
H49C H 0.700417 0.604472 0.503087 0.067 Uiso 1 1 calc R U . . .
C50 C 0.79841(11) 0.51144(8) 0.42550(10) 0.0365(4) Uani 1 1 d . . . . .
H50A H 0.762254 0.474170 0.422464 0.044 Uiso 1 1 calc R U . . .
H50B H 0.845416 0.506123 0.466558 0.044 Uiso 1 1 calc R U . . .
C51 C 0.82875(11) 0.51665(8) 0.36068(11) 0.0416(4) Uani 1 1 d . . . . .
H51A H 0.865355 0.553663 0.363744 0.050 Uiso 1 1 calc R U . . .
H51B H 0.860315 0.478473 0.354835 0.050 Uiso 1 1 calc R U . . .
C52 C 0.78432(16) 0.51826(10) 0.23834(12) 0.0578(6) Uani 1 1 d . . . . .
H52A H 0.802382 0.475096 0.232670 0.087 Uiso 1 1 calc R U . . .
H52B H 0.829589 0.547538 0.238687 0.087 Uiso 1 1 calc R U . . .
H52C H 0.737616 0.528721 0.199418 0.087 Uiso 1 1 calc R U . . .
C53 C 0.5319(4) 0.5247(3) 0.4184(2) 0.0426(10) Uani 0.689(4) 1 d D U P A 1
H53A H 0.492721 0.492019 0.424209 0.064 Uiso 0.689(4) 1 calc R U P A 1
H53B H 0.517191 0.564669 0.437112 0.064 Uiso 0.689(4) 1 calc R U P A 1
H53C H 0.587384 0.512375 0.443828 0.064 Uiso 0.689(4) 1 calc R U P A 1
C54 C 0.5417(2) 0.47359(12) 0.31514(19) 0.0377(7) Uani 0.689(4) 1 d D U P A 1
H54A H 0.502595 0.441802 0.324656 0.045 Uiso 0.689(4) 1 calc R U P A 1
H54B H 0.598237 0.458256 0.335096 0.045 Uiso 0.689(4) 1 calc R U P A 1
C55 C 0.52822(18) 0.48338(14) 0.23758(19) 0.0380(7) Uani 0.689(4) 1 d D U P A 1
H55A H 0.536815 0.443311 0.214636 0.046 Uiso 0.689(4) 1 calc R U P A 1
H55B H 0.471252 0.497755 0.217472 0.046 Uiso 0.689(4) 1 calc R U P A 1
C56 C 0.5750(3) 0.54224(16) 0.15397(16) 0.0537(11) Uani 0.689(4) 1 d D U P A 1
H56A H 0.585649 0.503923 0.129827 0.081 Uiso 0.689(4) 1 calc R U P A 1
H56B H 0.614109 0.575077 0.148629 0.081 Uiso 0.689(4) 1 calc R U P A 1
H56C H 0.518888 0.556810 0.133639 0.081 Uiso 0.689(4) 1 calc R U P A 1
C53' C 0.5282(10) 0.5285(7) 0.4419(5) 0.047(2) Uani 0.311(4) 1 d D U P A 2
H53D H 0.526983 0.486842 0.462968 0.070 Uiso 0.311(4) 1 calc R U P A 2
H53E H 0.472165 0.545196 0.427309 0.070 Uiso 0.311(4) 1 calc R U P A 2
H53F H 0.562025 0.557057 0.476204 0.070 Uiso 0.311(4) 1 calc R U P A 2
C54' C 0.5192(4) 0.4748(3) 0.3391(3) 0.0335(15) Uani 0.311(4) 1 d D U P A 2
H54C H 0.459275 0.481817 0.330561 0.040 Uiso 0.311(4) 1 calc R U P A 2
H54D H 0.532428 0.433467 0.362414 0.040 Uiso 0.311(4) 1 calc R U P A 2
C55' C 0.5451(4) 0.4758(2) 0.2708(4) 0.0286(14) Uani 0.311(4) 1 d D U P A 2
H55C H 0.603084 0.462213 0.278926 0.034 Uiso 0.311(4) 1 calc R U P A 2
H55D H 0.510863 0.445784 0.237596 0.034 Uiso 0.311(4) 1 calc R U P A 2
C56' C 0.5391(5) 0.5371(3) 0.1696(3) 0.0350(15) Uani 0.311(4) 1 d D U P A 2
H56D H 0.485881 0.523466 0.140633 0.053 Uiso 0.311(4) 1 calc R U P A 2
H56E H 0.582092 0.508129 0.162972 0.053 Uiso 0.311(4) 1 calc R U P A 2
H56F H 0.551294 0.579719 0.155946 0.053 Uiso 0.311(4) 1 calc R U P A 2
C57 C 0.30449(14) 0.51575(9) 0.35546(10) 0.0441(4) Uani 1 1 d . . . . .
H57A H 0.288888 0.471174 0.353275 0.066 Uiso 1 1 calc R U . . .
H57B H 0.257730 0.541598 0.360189 0.066 Uiso 1 1 calc R U . . .
H57C H 0.350810 0.522770 0.395873 0.066 Uiso 1 1 calc R U . . .
C58 C 0.25965(12) 0.53236(10) 0.23466(9) 0.0349(6) Uani 0.888(6) 1 d D U P C 1
H58A H 0.223057 0.568278 0.237775 0.042 Uiso 0.888(6) 1 calc R U P C 1
H58B H 0.228025 0.492946 0.234364 0.042 Uiso 0.888(6) 1 calc R U P C 1
C58' C 0.2948(9) 0.4963(3) 0.2329(2) 0.032(4) Uani 0.112(6) 1 d D U P C 2
H58C H 0.239891 0.480250 0.234441 0.038 Uiso 0.112(6) 1 calc R U P C 2
H58D H 0.330970 0.459804 0.231046 0.038 Uiso 0.112(6) 1 calc R U P C 2
C59 C 0.28815(11) 0.53709(9) 0.16904(9) 0.0368(4) Uani 1 1 d D . . . .
H59A H 0.318557 0.498349 0.163004 0.044 Uiso 0.888(6) 1 calc R U P C 1
H59B H 0.239974 0.540539 0.128664 0.044 Uiso 0.888(6) 1 calc R U P C 1
H59C H 0.296310 0.509229 0.130988 0.044 Uiso 0.112(6) 1 calc R U P C 2
H59D H 0.230765 0.552412 0.155014 0.044 Uiso 0.112(6) 1 calc R U P C 2
C60 C 0.34457(11) 0.60893(10) 0.10320(9) 0.0415(4) Uani 1 1 d . . . . .
H60A H 0.290266 0.622423 0.076207 0.062 Uiso 1 1 calc R U . . .
H60B H 0.363805 0.573663 0.079257 0.062 Uiso 1 1 calc R U . . .
H60C H 0.383309 0.644092 0.107356 0.062 Uiso 1 1 calc R U . . .
O1S O 0.36462(10) 0.41082(8) 0.06686(9) 0.0522(5) Uani 0.859(3) 1 d D U P D 1
O1S' O 0.4407(6) 0.4391(3) 0.0715(5) 0.051(3) Uani 0.141(3) 1 d D U P D 2
O2S O 0.42551(9) 0.35888(7) 0.20111(8) 0.0559(4) Uani 1 1 d . . . . .
C1S C 0.36590(19) 0.45088(14) 0.01012(15) 0.0684(9) Uani 0.859(3) 1 d D U P D 1
H1SA H 0.316078 0.476802 -0.000559 0.103 Uiso 0.859(3) 1 calc R U P D 1
H1SB H 0.368181 0.425487 -0.030919 0.103 Uiso 0.859(3) 1 calc R U P D 1
H1SC H 0.414322 0.478234 0.022353 0.103 Uiso 0.859(3) 1 calc R U P D 1
C1S' C 0.4217(12) 0.4735(7) 0.0071(6) 0.065(5) Uani 0.141(3) 1 d D U P D 2
H1SD H 0.456851 0.510860 0.011560 0.097 Uiso 0.141(3) 1 calc R U P D 2
H1SE H 0.363949 0.486449 -0.003735 0.097 Uiso 0.141(3) 1 calc R U P D 2
H1SF H 0.431300 0.446624 -0.030617 0.097 Uiso 0.141(3) 1 calc R U P D 2
C2S C 0.43454(13) 0.37289(12) 0.08475(13) 0.0632(7) Uani 1 1 d D . . . .
H2SA H 0.483582 0.399698 0.101848 0.076 Uiso 0.859(3) 1 calc R U P D 1
H2SB H 0.441477 0.350059 0.042734 0.076 Uiso 0.859(3) 1 calc R U P D 1
H2SC H 0.482626 0.356246 0.069658 0.076 Uiso 0.141(3) 1 calc R U P D 2
H2SD H 0.386708 0.360909 0.046666 0.076 Uiso 0.141(3) 1 calc R U P D 2
C3S C 0.42814(12) 0.32819(10) 0.13818(13) 0.0537(6) Uani 1 1 d . . . . .
H3SA H 0.377734 0.302678 0.121868 0.064 Uiso 1 1 calc R U . . .
H3SB H 0.475890 0.299330 0.146746 0.064 Uiso 1 1 calc R U . . .
C4S C 0.43436(14) 0.31657(11) 0.25778(13) 0.0629(7) Uani 1 1 d . . . . .
H4SA H 0.430006 0.339710 0.299781 0.094 Uiso 1 1 calc R U . . .
H4SB H 0.488199 0.296049 0.266224 0.094 Uiso 1 1 calc R U . . .
H4SC H 0.391028 0.284586 0.246649 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na1 O1 2.3503(12) . ?
Na1 N3 2.3790(12) . ?
Na1 O2 2.4892(11) . ?
Na1 N2 2.5315(12) . ?
Na1 N1 2.5339(12) . ?
Na1 P1 3.0027(6) . ?
Na1 P3 3.3022(6) . ?
Na1 Na2 3.4622(7) . ?
Na1 Na4 3.6020(8) . ?
Na2 O4 2.3723(11) . ?
Na2 N1 2.3849(12) . ?
Na2 O3 2.4677(11) . ?
Na2 N4 2.4778(12) . ?
Na2 N3 2.5410(12) . ?
Na2 P3 2.9932(6) . ?
Na2 P1 3.1017(6) . ?
Na2 Na3 3.6735(8) . ?
Na3 N4 2.3828(12) . ?
Na3 O8 2.473(2) . ?
Na3 O5 2.4915(12) . ?
Na3 O6 2.4950(13) . ?
Na3 O8' 2.581(4) . ?
Na3 O7 2.647(2) . ?
Na3 O7' 2.661(5) . ?
Na3 P1 3.2475(7) . ?
Na3 P3 3.3464(7) . ?
Na3 Na4 3.5515(8) . ?
Na4 N2 2.3974(12) . ?
Na4 O10 2.4310(12) . ?
Na4 O7 2.443(2) . ?
Na4 O9 2.5285(13) . ?
Na4 O8' 2.563(4) . ?
Na4 P3 3.1039(6) . ?
Na4 P1 3.3977(6) . ?
P1 N1 1.7076(12) . ?
P1 N2 1.7109(11) . ?
P1 P2 2.2677(5) . ?
P2 C11 1.8157(13) . ?
P2 C1 1.8167(14) . ?
P3 N4 1.7048(11) . ?
P3 N3 1.7052(12) . ?
P3 P4 2.2699(5) . ?
P4 C21 1.8131(15) . ?
P4 C31 1.8184(14) . ?
N1 C2 1.3796(16) . ?
N2 C12 1.3821(16) . ?
N3 C22 1.3752(17) . ?
N4 C32 1.3840(16) . ?
O1 C42 1.4203(19) . ?
O1 C41 1.4257(19) . ?
O2 C43 1.4153(19) . ?
O2 C44 1.4266(18) . ?
O3 C46 1.4154(19) . ?
O3 C45 1.4239(18) . ?
O4 C47 1.4222(18) . ?
O4 C48 1.4293(18) . ?
O5 C50 1.4233(19) . ?
O5 C49 1.424(2) . ?
O6 C51 1.416(2) . ?
O6 C52 1.432(2) . ?
O7 C54 1.415(3) . ?
O7 C53 1.428(3) . ?
O8 C55 1.406(3) . ?
O8 C56 1.421(3) . ?
O7' C54' 1.417(4) . ?
O7' C53' 1.434(5) . ?
O8' C55' 1.415(4) . ?
O8' C56' 1.426(4) . ?
O9 C58' 1.412(5) . ?
O9 C58 1.413(2) . ?
O9 C57 1.422(2) . ?
O10 C59 1.4054(19) . ?
O10 C60 1.407(2) . ?
C1 C2 1.3728(18) . ?
C1 C10 1.5116(18) . ?
C2 C3 1.4877(18) . ?
C3 C4 1.3941(19) . ?
C3 C8 1.4098(18) . ?
C4 C5 1.386(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.5024(19) . ?
C9 C10 1.526(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3717(18) . ?
C11 C20 1.5068(17) . ?
C12 C13 1.4877(17) . ?
C13 C14 1.3965(18) . ?
C13 C18 1.4091(18) . ?
C14 C15 1.3913(19) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3911(19) . ?
C17 H17A 0.9500 . ?
C18 C19 1.4994(19) . ?
C19 C20 1.5207(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.3715(19) . ?
C21 C30 1.508(2) . ?
C21 C30' 1.517(5) . ?
C22 C23 1.4973(17) . ?
C22 C23' 1.512(4) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.526(2) . ?
C29 C30 1.517(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C23' C24' 1.3900 . ?
C23' C28' 1.3900 . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9500 . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26B 0.9500 . ?
C27' C28' 1.3900 . ?
C27' H27B 0.9500 . ?
C28' C29' 1.507(5) . ?
C29' C30' 1.513(5) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31 C32 1.3692(18) . ?
C31 C40 1.5081(18) . ?
C32 C33 1.4834(18) . ?
C33 C34 1.3953(19) . ?
C33 C38 1.4106(18) . ?
C34 C35 1.391(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(2) . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.500(2) . ?
C39 C40 1.520(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.495(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.499(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.488(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.504(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' C55' 1.511(5) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.486(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58' C59 1.509(5) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1S C2S 1.396(2) . ?
O1S C1S 1.409(3) . ?
O1S' C1S' 1.430(5) . ?
O1S' C2S 1.438(5) . ?
O2S C3S 1.411(2) . ?
O2S C4S 1.412(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S' H1SD 0.9800 . ?
C1S' H1SE 0.9800 . ?
C1S' H1SF 0.9800 . ?
C2S C3S 1.440(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
O1 Na1 N3 140.63(5) . . ?
O1 Na1 O2 69.56(4) . . ?
N3 Na1 O2 92.31(4) . . ?
O1 Na1 N2 106.88(4) . . ?
N3 Na1 N2 112.47(4) . . ?
O2 Na1 N2 114.51(4) . . ?
O1 Na1 N1 106.27(4) . . ?
N3 Na1 N1 90.75(4) . . ?
O2 Na1 N1 175.80(4) . . ?
N2 Na1 N1 66.79(4) . . ?
O1 Na1 P1 119.88(3) . . ?
N3 Na1 P1 94.37(3) . . ?
O2 Na1 P1 147.72(3) . . ?
N2 Na1 P1 34.71(3) . . ?
N1 Na1 P1 34.63(3) . . ?
O1 Na1 P3 163.56(4) . . ?
N3 Na1 P3 29.63(3) . . ?
O2 Na1 P3 95.18(3) . . ?
N2 Na1 P3 84.64(3) . . ?
N1 Na1 P3 88.90(3) . . ?
P1 Na1 P3 76.259(15) . . ?
O1 Na1 Na2 137.23(4) . . ?
N3 Na1 Na2 47.21(3) . . ?
O2 Na1 Na2 139.41(3) . . ?
N2 Na1 Na2 88.86(3) . . ?
N1 Na1 Na2 43.54(3) . . ?
P1 Na1 Na2 56.809(14) . . ?
P3 Na1 Na2 52.461(13) . . ?
O1 Na1 Na4 129.45(4) . . ?
N3 Na1 Na4 82.50(3) . . ?
O2 Na1 Na4 88.62(3) . . ?
N2 Na1 Na4 41.61(3) . . ?
N1 Na1 Na4 94.64(3) . . ?
P1 Na1 Na4 61.125(15) . . ?
P3 Na1 Na4 53.216(13) . . ?
Na2 Na1 Na4 88.650(17) . . ?
O4 Na2 N1 132.42(4) . . ?
O4 Na2 O3 69.00(4) . . ?
N1 Na2 O3 93.18(4) . . ?
O4 Na2 N4 108.37(4) . . ?
N1 Na2 N4 119.13(4) . . ?
O3 Na2 N4 113.95(4) . . ?
O4 Na2 N3 105.61(4) . . ?
N1 Na2 N3 90.44(4) . . ?
O3 Na2 N3 174.61(4) . . ?
N4 Na2 N3 67.46(4) . . ?
O4 Na2 P3 119.24(3) . . ?
N1 Na2 P3 99.50(3) . . ?
O3 Na2 P3 147.85(3) . . ?
N4 Na2 P3 34.72(3) . . ?
N3 Na2 P3 34.68(3) . . ?
O4 Na2 P1 161.12(3) . . ?
N1 Na2 P1 33.11(3) . . ?
O3 Na2 P1 96.36(3) . . ?
N4 Na2 P1 88.19(3) . . ?
N3 Na2 P1 88.86(3) . . ?
P3 Na2 P1 79.545(15) . . ?
O4 Na2 Na1 130.96(3) . . ?
N1 Na2 Na1 47.04(3) . . ?
O3 Na2 Na1 140.02(3) . . ?
N4 Na2 Na1 93.41(3) . . ?
N3 Na2 Na1 43.40(3) . . ?
P3 Na2 Na1 61.022(14) . . ?
P1 Na2 Na1 54.108(13) . . ?
O4 Na2 Na3 132.84(3) . . ?
N1 Na2 Na3 89.49(3) . . ?
O3 Na2 Na3 91.74(3) . . ?
N4 Na2 Na3 39.95(3) . . ?
N3 Na2 Na3 92.29(3) . . ?
P3 Na2 Na3 59.215(14) . . ?
P1 Na2 Na3 56.527(14) . . ?
Na1 Na2 Na3 91.728(17) . . ?
N4 Na3 O8 86.84(5) . . ?
N4 Na3 O5 137.16(5) . . ?
O8 Na3 O5 127.33(7) . . ?
N4 Na3 O6 107.41(4) . . ?
O8 Na3 O6 73.50(9) . . ?
O5 Na3 O6 67.12(4) . . ?
N4 Na3 O8' 90.21(8) . . ?
O5 Na3 O8' 131.40(8) . . ?
O6 Na3 O8' 92.47(10) . . ?
N4 Na3 O7 124.44(6) . . ?
O8 Na3 O7 64.41(7) . . ?
O5 Na3 O7 95.99(6) . . ?
O6 Na3 O7 107.98(5) . . ?
N4 Na3 O7' 140.98(15) . . ?
O5 Na3 O7' 78.44(15) . . ?
O6 Na3 O7' 101.31(12) . . ?
O8' Na3 O7' 62.34(14) . . ?
N4 Na3 P1 86.48(3) . . ?
O8 Na3 P1 126.19(9) . . ?
O5 Na3 P1 90.50(3) . . ?
O6 Na3 P1 157.39(4) . . ?
O8' Na3 P1 105.51(10) . . ?
O7 Na3 P1 76.35(4) . . ?
O7' Na3 P1 76.07(10) . . ?
N4 Na3 P3 28.84(3) . . ?
O8 Na3 P3 76.52(6) . . ?
O5 Na3 P3 156.13(4) . . ?
O6 Na3 P3 127.57(4) . . ?
O8' Na3 P3 70.76(7) . . ?
O7 Na3 P3 96.07(5) . . ?
O7' Na3 P3 112.18(15) . . ?
P1 Na3 P3 72.503(15) . . ?
N4 Na3 Na4 82.22(3) . . ?
O8 Na3 Na4 66.43(8) . . ?
O5 Na3 Na4 131.58(3) . . ?
O6 Na3 Na4 138.22(4) . . ?
O8' Na3 Na4 46.14(10) . . ?
O7 Na3 Na4 43.45(5) . . ?
O7' Na3 Na4 58.81(15) . . ?
P1 Na3 Na4 59.766(15) . . ?
P3 Na3 Na4 53.383(14) . . ?
N4 Na3 Na2 41.89(3) . . ?
O8 Na3 Na2 125.72(5) . . ?
O5 Na3 Na2 106.17(3) . . ?
O6 Na3 Na2 128.45(3) . . ?
O8' Na3 Na2 120.21(8) . . ?
O7 Na3 Na2 123.55(4) . . ?
O7' Na3 Na2 128.33(11) . . ?
P1 Na3 Na2 52.815(13) . . ?
P3 Na3 Na2 50.212(13) . . ?
Na4 Na3 Na2 86.189(17) . . ?
N2 Na4 O10 143.66(5) . . ?
N2 Na4 O7 90.75(6) . . ?
O10 Na4 O7 122.69(6) . . ?
N2 Na4 O9 107.66(4) . . ?
O10 Na4 O9 67.39(4) . . ?
O7 Na4 O9 82.80(6) . . ?
N2 Na4 O8' 128.33(9) . . ?
O10 Na4 O8' 87.31(9) . . ?
O9 Na4 O8' 99.07(10) . . ?
N2 Na4 P3 91.43(3) . . ?
O10 Na4 P3 91.52(3) . . ?
O7 Na4 P3 107.15(5) . . ?
O9 Na4 P3 158.58(3) . . ?
O8' Na4 P3 75.30(9) . . ?
N2 Na4 P1 28.15(3) . . ?
O10 Na4 P1 159.56(4) . . ?
O7 Na4 P1 75.98(5) . . ?
O9 Na4 P1 127.78(3) . . ?
O8' Na4 P1 101.84(9) . . ?
P3 Na4 P1 73.563(14) . . ?
N2 Na4 Na3 83.34(3) . . ?
O10 Na4 Na3 128.49(4) . . ?
O7 Na4 Na3 48.15(5) . . ?
O9 Na4 Na3 130.40(4) . . ?
O8' Na4 Na3 46.54(9) . . ?
P3 Na4 Na3 59.925(15) . . ?
P1 Na4 Na3 55.668(14) . . ?
N2 Na4 Na1 44.52(3) . . ?
O10 Na4 Na1 109.64(4) . . ?
O7 Na4 Na1 126.51(5) . . ?
O9 Na4 Na1 130.68(3) . . ?
O8' Na4 Na1 130.25(10) . . ?
P3 Na4 Na1 58.439(14) . . ?
P1 Na4 Na1 50.701(13) . . ?
Na3 Na4 Na1 91.480(17) . . ?
N1 P1 N2 109.30(6) . . ?
N1 P1 P2 95.80(4) . . ?
N2 P1 P2 96.61(4) . . ?
N1 P1 Na1 57.49(4) . . ?
N2 P1 Na1 57.41(4) . . ?
P2 P1 Na1 122.333(18) . . ?
N1 P1 Na2 49.72(4) . . ?
N2 P1 Na2 121.19(4) . . ?
P2 P1 Na2 133.932(18) . . ?
Na1 P1 Na2 69.083(16) . . ?
N1 P1 Na3 120.11(4) . . ?
N2 P1 Na3 105.19(4) . . ?
P2 P1 Na3 126.998(18) . . ?
Na1 P1 Na3 110.048(17) . . ?
Na2 P1 Na3 70.658(15) . . ?
N1 P1 Na4 123.53(4) . . ?
N2 P1 Na4 41.38(4) . . ?
P2 P1 Na4 127.274(18) . . ?
Na1 P1 Na4 68.174(16) . . ?
Na2 P1 Na4 98.755(16) . . ?
Na3 P1 Na4 64.565(15) . . ?
C11 P2 C1 104.51(6) . . ?
C11 P2 P1 88.75(4) . . ?
C1 P2 P1 89.61(4) . . ?
N4 P3 N3 109.65(6) . . ?
N4 P3 P4 96.38(4) . . ?
N3 P3 P4 95.71(4) . . ?
N4 P3 Na2 55.87(4) . . ?
N3 P3 Na2 57.99(4) . . ?
P4 P3 Na2 119.235(18) . . ?
N4 P3 Na4 109.08(4) . . ?
N3 P3 Na4 111.36(4) . . ?
P4 P3 Na4 132.607(19) . . ?
Na2 P3 Na4 108.124(17) . . ?
N4 P3 Na1 118.28(4) . . ?
N3 P3 Na1 43.62(4) . . ?
P4 P3 Na1 131.960(19) . . ?
Na2 P3 Na1 66.516(15) . . ?
Na4 P3 Na1 68.345(15) . . ?
N4 P3 Na3 42.39(4) . . ?
N3 P3 Na3 125.27(4) . . ?
P4 P3 Na3 126.735(19) . . ?
Na2 P3 Na3 70.573(16) . . ?
Na4 P3 Na3 66.692(16) . . ?
Na1 P3 Na3 100.809(16) . . ?
C21 P4 C31 105.36(6) . . ?
C21 P4 P3 89.48(4) . . ?
C31 P4 P3 88.85(4) . . ?
C2 N1 P1 114.82(9) . . ?
C2 N1 Na2 135.48(8) . . ?
P1 N1 Na2 97.17(5) . . ?
C2 N1 Na1 120.32(8) . . ?
P1 N1 Na1 87.88(5) . . ?
Na2 N1 Na1 89.42(4) . . ?
C12 N2 P1 113.83(9) . . ?
C12 N2 Na4 125.71(8) . . ?
P1 N2 Na4 110.48(5) . . ?
C12 N2 Na1 117.15(8) . . ?
P1 N2 Na1 87.89(5) . . ?
Na4 N2 Na1 93.87(4) . . ?
C22 N3 P3 114.97(9) . . ?
C22 N3 Na1 128.83(9) . . ?
P3 N3 Na1 106.74(6) . . ?
C22 N3 Na2 119.84(8) . . ?
P3 N3 Na2 87.32(5) . . ?
Na1 N3 Na2 89.38(4) . . ?
C32 N4 P3 113.96(9) . . ?
C32 N4 Na3 126.99(9) . . ?
P3 N4 Na3 108.77(5) . . ?
C32 N4 Na2 111.84(8) . . ?
P3 N4 Na2 89.41(5) . . ?
Na3 N4 Na2 98.17(4) . . ?
C42 O1 C41 111.33(12) . . ?
C42 O1 Na1 115.54(9) . . ?
C41 O1 Na1 117.20(10) . . ?
C43 O2 C44 111.65(13) . . ?
C43 O2 Na1 106.62(9) . . ?
C44 O2 Na1 119.28(9) . . ?
C46 O3 C45 112.91(12) . . ?
C46 O3 Na2 108.82(9) . . ?
C45 O3 Na2 117.35(9) . . ?
C47 O4 C48 111.80(11) . . ?
C47 O4 Na2 116.15(9) . . ?
C48 O4 Na2 117.95(8) . . ?
C50 O5 C49 110.91(13) . . ?
C50 O5 Na3 112.76(10) . . ?
C49 O5 Na3 124.34(10) . . ?
C51 O6 C52 110.78(16) . . ?
C51 O6 Na3 114.12(10) . . ?
C52 O6 Na3 123.95(13) . . ?
C54 O7 C53 111.3(3) . . ?
C54 O7 Na4 121.58(19) . . ?
C53 O7 Na4 117.3(3) . . ?
C54 O7 Na3 101.08(17) . . ?
C53 O7 Na3 113.1(3) . . ?
Na4 O7 Na3 88.40(6) . . ?
C55 O8 C56 112.3(2) . . ?
C55 O8 Na3 119.71(18) . . ?
C56 O8 Na3 125.07(17) . . ?
C54' O7' C53' 107.2(7) . . ?
C54' O7' Na3 116.2(4) . . ?
C53' O7' Na3 134.3(7) . . ?
C55' O8' C56' 112.4(4) . . ?
C55' O8' Na4 117.0(3) . . ?
C56' O8' Na4 118.8(3) . . ?
C55' O8' Na3 102.7(4) . . ?
C56' O8' Na3 114.6(4) . . ?
Na4 O8' Na3 87.33(10) . . ?
C58' O9 C57 116.9(4) . . ?
C58 O9 C57 111.42(14) . . ?
C58' O9 Na4 115.4(4) . . ?
C58 O9 Na4 112.75(10) . . ?
C57 O9 Na4 127.15(11) . . ?
C59 O10 C60 113.00(13) . . ?
C59 O10 Na4 116.25(10) . . ?
C60 O10 Na4 127.38(10) . . ?
C2 C1 C10 121.32(12) . . ?
C2 C1 P2 115.61(10) . . ?
C10 C1 P2 122.92(10) . . ?
C1 C2 N1 124.10(12) . . ?
C1 C2 C3 118.20(12) . . ?
N1 C2 C3 117.63(11) . . ?
C4 C3 C8 117.98(13) . . ?
C4 C3 C2 122.20(12) . . ?
C8 C3 C2 119.82(12) . . ?
C5 C4 C3 121.63(14) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C6 C5 C4 120.01(14) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 119.52(14) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C8 121.14(13) . . ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
C7 C8 C3 119.69(13) . . ?
C7 C8 C9 121.51(12) . . ?
C3 C8 C9 118.73(12) . . ?
C8 C9 C10 111.56(11) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C1 C10 C9 110.16(11) . . ?
C1 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C1 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C20 121.76(12) . . ?
C12 C11 P2 116.57(10) . . ?
C20 C11 P2 121.51(9) . . ?
C11 C12 N2 123.92(12) . . ?
C11 C12 C13 118.18(11) . . ?
N2 C12 C13 117.90(11) . . ?
C14 C13 C18 118.57(12) . . ?
C14 C13 C12 121.76(12) . . ?
C18 C13 C12 119.66(11) . . ?
C15 C14 C13 120.98(13) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 120.05(14) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 119.62(13) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 121.06(14) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C13 119.71(13) . . ?
C17 C18 C19 120.91(12) . . ?
C13 C18 C19 119.35(11) . . ?
C18 C19 C20 111.30(11) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C11 C20 C19 110.62(11) . . ?
C11 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C30 119.84(17) . . ?
C22 C21 C30' 125.0(5) . . ?
C22 C21 P4 115.79(10) . . ?
C30 C21 P4 124.18(14) . . ?
C30' C21 P4 117.5(4) . . ?
C21 C22 N3 124.05(12) . . ?
C21 C22 C23 119.89(13) . . ?
N3 C22 C23 115.99(12) . . ?
C21 C22 C23' 111.9(3) . . ?
N3 C22 C23' 123.9(3) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 120.92(12) . . ?
C28 C23 C22 119.01(12) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C29 120.64(13) . . ?
C23 C28 C29 119.35(13) . . ?
C30 C29 C28 112.30(17) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C21 C30 C29 110.00(18) . . ?
C21 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C21 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C24' C23' C28' 120.0 . . ?
C24' C23' C22 117.1(5) . . ?
C28' C23' C22 122.9(5) . . ?
C23' C24' C25' 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' H25B 120.0 . . ?
C24' C25' H25B 120.0 . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' H26B 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' H27B 120.0 . . ?
C28' C27' H27B 120.0 . . ?
C27' C28' C23' 120.0 . . ?
C27' C28' C29' 117.4(6) . . ?
C23' C28' C29' 121.7(6) . . ?
C28' C29' C30' 106.6(7) . . ?
C28' C29' H29C 110.4 . . ?
C30' C29' H29C 110.4 . . ?
C28' C29' H29D 110.4 . . ?
C30' C29' H29D 110.4 . . ?
H29C C29' H29D 108.6 . . ?
C29' C30' C21 112.1(6) . . ?
C29' C30' H30C 109.2 . . ?
C21 C30' H30C 109.2 . . ?
C29' C30' H30D 109.2 . . ?
C21 C30' H30D 109.2 . . ?
H30C C30' H30D 107.9 . . ?
C32 C31 C40 121.38(12) . . ?
C32 C31 P4 116.15(10) . . ?
C40 C31 P4 122.30(10) . . ?
C31 C32 N4 124.09(12) . . ?
C31 C32 C33 118.50(11) . . ?
N4 C32 C33 117.42(11) . . ?
C34 C33 C38 118.39(12) . . ?
C34 C33 C32 121.97(12) . . ?
C38 C33 C32 119.63(12) . . ?
C35 C34 C33 121.34(13) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C36 C35 C34 119.61(14) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C37 C36 C35 119.67(14) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 121.43(14) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C37 C38 C33 119.55(13) . . ?
C37 C38 C39 121.24(13) . . ?
C33 C38 C39 119.18(12) . . ?
C38 C39 C40 111.07(11) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C31 C40 C39 110.45(12) . . ?
C31 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C31 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C43 108.26(12) . . ?
O1 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O1 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O2 C43 C42 107.92(12) . . ?
O2 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
O2 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 C47 107.96(12) . . ?
O3 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
O3 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
O4 C47 C46 108.98(12) . . ?
O4 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
O4 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O5 C50 C51 109.25(13) . . ?
O5 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
O5 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
O6 C51 C50 108.35(14) . . ?
O6 C51 H51A 110.0 . . ?
C50 C51 H51A 110.0 . . ?
O6 C51 H51B 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 C55 108.2(2) . . ?
O7 C54 H54A 110.1 . . ?
C55 C54 H54A 110.1 . . ?
O7 C54 H54B 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
O8 C55 C54 108.4(2) . . ?
O8 C55 H55A 110.0 . . ?
C54 C55 H55A 110.0 . . ?
O8 C55 H55B 110.0 . . ?
C54 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7' C53' H53D 109.5 . . ?
O7' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
O7' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
O7' C54' C55' 107.8(5) . . ?
O7' C54' H54C 110.1 . . ?
C55' C54' H54C 110.1 . . ?
O7' C54' H54D 110.1 . . ?
C55' C54' H54D 110.1 . . ?
H54C C54' H54D 108.5 . . ?
O8' C55' C54' 110.7(5) . . ?
O8' C55' H55C 109.5 . . ?
C54' C55' H55C 109.5 . . ?
O8' C55' H55D 109.5 . . ?
C54' C55' H55D 109.5 . . ?
H55C C55' H55D 108.1 . . ?
O8' C56' H56D 109.5 . . ?
O8' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
O8' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O9 C58 C59 109.97(15) . . ?
O9 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
O9 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O9 C58' C59 108.7(4) . . ?
O9 C58' H58C 109.9 . . ?
C59 C58' H58C 109.9 . . ?
O9 C58' H58D 109.9 . . ?
C59 C58' H58D 109.9 . . ?
H58C C58' H58D 108.3 . . ?
O10 C59 C58 111.22(14) . . ?
O10 C59 C58' 121.3(3) . . ?
O10 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
O10 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
O10 C59 H59C 107.0 . . ?
C58' C59 H59C 107.0 . . ?
O10 C59 H59D 107.0 . . ?
C58' C59 H59D 107.0 . . ?
H59C C59 H59D 106.7 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C2S O1S C1S 112.0(2) . . ?
C1S' O1S' C2S 130.5(9) . . ?
C3S O2S C4S 112.40(18) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S' C1S' H1SD 109.5 . . ?
O1S' C1S' H1SE 109.5 . . ?
H1SD C1S' H1SE 109.5 . . ?
O1S' C1S' H1SF 109.5 . . ?
H1SD C1S' H1SF 109.5 . . ?
H1SE C1S' H1SF 109.5 . . ?
O1S C2S C3S 111.0(2) . . ?
O1S' C2S C3S 143.0(4) . . ?
O1S C2S H2SA 109.4 . . ?
C3S C2S H2SA 109.4 . . ?
O1S C2S H2SB 109.4 . . ?
C3S C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
O1S' C2S H2SC 101.2 . . ?
C3S C2S H2SC 101.2 . . ?
O1S' C2S H2SD 101.2 . . ?
C3S C2S H2SD 101.2 . . ?
H2SC C2S H2SD 104.5 . . ?
O2S C3S C2S 111.19(18) . . ?
O2S C3S H3SA 109.4 . . ?
C2S C3S H3SA 109.4 . . ?
O2S C3S H3SB 109.4 . . ?
C2S C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.050

