# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_dm32r
_database_code_depnum_ccdc_archive 'CCDC 1039223'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
# Linda Shimon Eric Reinheimer
# Diana Meltzer Bilha Fischer

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H28 Na O8 P4 S8 Zn, C6 H16 N, 2(H2 O)'
_chemical_formula_sum            'C20 H48 N Na O10 P4 S8 Zn'
_chemical_formula_weight         931.31

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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.227(3)
_cell_length_b                   19.931(6)
_cell_length_c                   19.854(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.939(12)
_cell_angle_gamma                90
_cell_volume                     4045(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43806
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      68.24

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.701
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4331
_exptl_absorpt_correction_T_max  0.7305
_exptl_absorpt_process_details   d*trek

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   MX003
_diffrn_measurement_device_type  'Xlab Pro'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43806
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.143
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7316
_reflns_number_gt                6859
_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       d*trek
_computing_cell_refinement       d*trek
_computing_data_reduction        d*trek
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0632P)²+20.9773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7316
_refine_ls_number_parameters     416
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      2.336
_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
Zn1 Zn 0.90445(6) 0.11491(3) 0.80069(3) 0.02666(17) Uani 1 1 d . . . . .
S1 S 0.83787(12) 0.05538(6) 0.89319(6) 0.0311(3) Uani 1 1 d . . . . .
S2 S 0.88792(13) 0.02666(6) 0.72145(6) 0.0352(3) Uani 1 1 d . . . . .
S3 S 0.74798(11) 0.19806(6) 0.78027(6) 0.0274(3) Uani 1 1 d . . . . .
S4 S 1.11930(12) 0.15261(7) 0.80901(6) 0.0340(3) Uani 1 1 d . . . . .
S5 S 1.35788(11) 0.16854(7) 0.92167(7) 0.0341(3) Uani 1 1 d . . . . .
S6 S 0.87557(13) 0.06030(6) 1.05784(6) 0.0328(3) Uani 1 1 d . . . . .
S7 S 0.73505(15) -0.01456(6) 0.57929(7) 0.0395(3) Uani 1 1 d . . . . .
S8 S 0.58748(11) 0.26999(6) 0.65442(6) 0.0320(3) Uani 1 1 d . . . . .
P1 P 1.16688(11) 0.17176(6) 0.90655(6) 0.0242(2) Uani 1 1 d . . . . .
P2 P 0.91204(11) 0.10572(5) 0.97345(6) 0.0240(2) Uani 1 1 d . . . . .
P3 P 0.73021(10) 0.20807(5) 0.67941(6) 0.0216(2) Uani 1 1 d . . . . .
P4 P 0.81589(12) 0.05874(6) 0.63206(6) 0.0263(3) Uani 1 1 d . . . . .
O1 O 1.1078(3) 0.24359(16) 0.92849(18) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.9531(3) 0.35697(16) 0.91753(17) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.7425(3) 0.30973(15) 0.98657(16) 0.0263(7) Uani 1 1 d . . . . .
O4 O 0.8574(3) 0.18228(15) 0.97228(17) 0.0272(7) Uani 1 1 d . . . . .
O5 O 0.9290(3) 0.09465(16) 0.59011(18) 0.0347(8) Uani 1 1 d . . . . .
O6 O 1.1712(4) 0.15131(17) 0.5709(2) 0.0416(9) Uani 1 1 d . . . . .
O7 O 1.1066(3) 0.28021(17) 0.60234(17) 0.0292(7) Uani 1 1 d . . . . .
O8 O 0.8686(3) 0.22957(14) 0.64938(15) 0.0227(6) Uani 1 1 d . . . . .
Na1 Na 0.96771(16) 0.28942(8) 1.02605(8) 0.0226(4) Uani 1 1 d . . . . .
C1 C 1.0870(4) 0.1192(2) 0.9675(2) 0.0239(9) Uani 1 1 d . . . . .
H1A H 1.1174 0.1359 1.0123 0.029 Uiso 1 1 calc R U . . .
H1B H 1.1258 0.0740 0.9626 0.029 Uiso 1 1 calc R U . . .
C2 C 1.1546(6) 0.3045(3) 0.8965(3) 0.0414(13) Uani 1 1 d . . . . .
H2A H 1.2178 0.2931 0.8616 0.050 Uiso 1 1 calc R U . . .
H2B H 1.1991 0.3338 0.9305 0.050 Uiso 1 1 calc R U . . .
C3 C 1.0398(6) 0.3397(3) 0.8654(3) 0.0408(13) Uani 1 1 d . . . . .
H3A H 1.0685 0.3807 0.8420 0.049 Uiso 1 1 calc R U . . .
H3B H 0.9947 0.3101 0.8320 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8242(6) 0.3706(2) 0.8912(3) 0.0366(12) Uani 1 1 d . . . . .
H4A H 0.7974 0.3357 0.8580 0.044 Uiso 1 1 calc R U . . .
H4B H 0.8221 0.4147 0.8683 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7332(5) 0.3708(2) 0.9482(3) 0.0337(11) Uani 1 1 d . . . . .
H5A H 0.7540 0.4093 0.9782 0.040 Uiso 1 1 calc R U . . .
H5B H 0.6423 0.3764 0.9303 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6723(4) 0.2555(2) 0.9551(2) 0.0288(10) Uani 1 1 d . . . . .
H6A H 0.6867 0.2558 0.9060 0.035 Uiso 1 1 calc R U . . .
H6B H 0.5775 0.2610 0.9619 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7180(4) 0.1904(2) 0.9847(3) 0.0290(10) Uani 1 1 d . . . . .
H7A H 0.7038 0.1899 1.0338 0.035 Uiso 1 1 calc R U . . .
H7B H 0.6678 0.1529 0.9638 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7017(4) 0.1286(2) 0.6362(2) 0.0252(9) Uani 1 1 d . . . . .
H8A H 0.6787 0.1404 0.5888 0.040(15) Uiso 1 1 calc R . . . .
H8B H 0.6213 0.1098 0.6553 0.031(14) Uiso 1 1 calc R . . . .
C9 C 1.0393(6) 0.0558(3) 0.5680(3) 0.0461(14) Uani 1 1 d . . . . .
H9A H 1.0412 0.0563 0.5182 0.055 Uiso 1 1 calc R U . . .
H9B H 1.0309 0.0087 0.5830 0.055 Uiso 1 1 calc R U . . .
C10 C 1.1607(6) 0.0852(3) 0.5969(3) 0.0474(14) Uani 1 1 d . . . . .
H10A H 1.1579 0.0863 0.6467 0.057 Uiso 1 1 calc R U . . .
H10B H 1.2371 0.0580 0.5842 0.057 Uiso 1 1 calc R U . . .
C11 C 1.2593(5) 0.1895(3) 0.6142(3) 0.0455(14) Uani 1 1 d . . . . .
H11A H 1.3509 0.1762 0.6066 0.055 Uiso 1 1 calc R U . . .
H11B H 1.2406 0.1809 0.6620 0.055 Uiso 1 1 calc R U . . .
C12 C 1.2409(5) 0.2609(3) 0.5986(3) 0.0404(12) Uani 1 1 d . . . . .
H12A H 1.2945 0.2881 0.6308 0.048 Uiso 1 1 calc R U . . .
H12B H 1.2714 0.2701 0.5527 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0658(5) 0.2932(3) 0.6695(3) 0.0317(10) Uani 1 1 d . . . . .
H13A H 1.1025 0.3364 0.6857 0.038 Uiso 1 1 calc R U . . .
H13B H 1.0982 0.2573 0.7002 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9189(4) 0.2957(2) 0.6692(2) 0.0262(9) Uani 1 1 d . . . . .
H14A H 0.8891 0.3075 0.7146 0.031 Uiso 1 1 calc R U . . .
H14B H 0.8861 0.3302 0.6369 0.031 Uiso 1 1 calc R U . . .
N1 N 0.5185(5) 0.4747(3) 0.6941(3) 0.0511(12) Uani 1 1 d D U . . .
H1 H 0.5117 0.4529 0.7392 0.061 Uiso 1 1 calc DR U . . .
C15 C 0.6548(6) 0.4662(3) 0.6745(3) 0.0543(16) Uani 1 1 d . U . . .
H15A H 0.6820 0.5072 0.6505 0.065 Uiso 1 1 calc R U . . .
H15B H 0.6587 0.4284 0.6423 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7516(7) 0.4533(4) 0.7321(4) 0.0621(18) Uani 1 1 d . . . . .
H16A H 0.8400 0.4506 0.7148 0.093 Uiso 1 1 calc R U . . .
H16B H 0.7300 0.4108 0.7541 0.093 Uiso 1 1 calc R U . . .
H16C H 0.7475 0.4900 0.7648 0.093 Uiso 1 1 calc R U . . .
C17 C 0.4804(6) 0.5479(3) 0.7033(3) 0.0524(15) Uani 1 1 d D U . . .
H17A H 0.4854 0.5712 0.6595 0.063 Uiso 1 1 calc R U . . .
H17B H 0.3885 0.5500 0.7173 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5648(7) 0.5836(4) 0.7541(4) 0.0776(18) Uani 1 1 d D . . . .
H18A H 0.6536 0.5876 0.7374 0.116 Uiso 1 1 calc R U . . .
H18B H 0.5673 0.5584 0.7964 0.116 Uiso 1 1 calc R U . . .
H18C H 0.5291 0.6285 0.7618 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4279(7) 0.4386(4) 0.6482(4) 0.074(2) Uani 1 1 d D U . . .
H19A H 0.3375 0.4484 0.6616 0.089 Uiso 1 1 calc R U . . .
H19B H 0.4425 0.3899 0.6545 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4372(7) 0.4540(5) 0.5755(4) 0.0776(18) Uani 1 1 d D . . . .
H20A H 0.4236 0.5021 0.5682 0.116 Uiso 1 1 calc R U . . .
H20B H 0.3702 0.4287 0.5498 0.116 Uiso 1 1 calc R U . . .
H20C H 0.5241 0.4413 0.5604 0.116 Uiso 1 1 calc R U . . .
O9 O 0.4293(6) 0.2816(2) 0.7987(3) 0.0741(17) Uani 1 1 d G . . . .
H9C H 0.4145 0.2473 0.8227 0.111 Uiso 1 1 d G U . . .
H9D H 0.4710 0.2700 0.7643 0.111 Uiso 1 1 d G U . . .
O10 O 0.4749(6) 0.4146(3) 0.8198(3) 0.0718(14) Uani 1 1 d D . . . .
H10C H 0.452(7) 0.3747(17) 0.809(4) 0.086 Uiso 1 1 d D U . . .
H10D H 0.413(5) 0.428(3) 0.844(4) 0.086 Uiso 1 1 d D 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
Zn1 S1 2.3083(14) . ?
Zn1 S4 2.3227(14) . ?
Zn1 S3 2.3298(13) . ?
Zn1 S2 2.3621(14) . ?
S1 P2 2.0098(17) . ?
S2 P4 2.0032(18) . ?
S3 P3 2.0144(17) . ?
S4 P1 2.0171(18) . ?
S5 P1 1.9673(17) . ?
S6 P2 1.9515(17) . ?
S7 P4 1.9638(17) . ?
S8 P3 1.9625(16) . ?
P1 O1 1.619(3) . ?
P1 C1 1.815(4) . ?
P2 O4 1.625(3) . ?
P2 C1 1.818(5) . ?
P3 O8 1.612(3) . ?
P3 C8 1.820(4) . ?
P4 O5 1.615(4) . ?
P4 C8 1.821(5) . ?
O1 C2 1.459(6) . ?
O1 Na1 2.613(4) . ?
O2 C4 1.427(6) . ?
O2 C3 1.427(6) . ?
O2 Na1 2.541(4) . ?
O3 C6 1.429(5) . ?
O3 C5 1.437(6) . ?
O3 Na1 2.442(3) . ?
O4 C7 1.464(5) . ?
O4 Na1 2.625(3) . ?
O5 C9 1.448(6) . ?
O5 Na1 2.673(4) 4_565 ?
O6 C10 1.421(7) . ?
O6 C11 1.442(7) . ?
O6 Na1 2.529(4) 4_565 ?
O7 C12 1.431(6) . ?
O7 C13 1.433(6) . ?
O7 Na1 2.468(4) 4_565 ?
O8 C14 1.464(5) . ?
O8 Na1 2.708(4) 4_565 ?
Na1 O7 2.468(4) 4_566 ?
Na1 O6 2.529(4) 4_566 ?
Na1 O5 2.673(4) 4_566 ?
Na1 O8 2.708(4) 4_566 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.483(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.490(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.493(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.472(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.467(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.503(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N1 C19 1.466(9) . ?
N1 C15 1.469(8) . ?
N1 C17 1.523(8) . ?
N1 H1 1.0000 . ?
C15 C16 1.510(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.486(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.482(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O9 H9C 0.8498 . ?
O9 H9D 0.8487 . ?
O10 H10C 0.851(10) . ?
O10 H10D 0.849(10) . ?

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
S1 Zn1 S4 114.43(5) . . ?
S1 Zn1 S3 106.54(5) . . ?
S4 Zn1 S3 115.14(5) . . ?
S1 Zn1 S2 97.52(5) . . ?
S4 Zn1 S2 109.54(5) . . ?
S3 Zn1 S2 112.36(5) . . ?
P2 S1 Zn1 105.11(6) . . ?
P4 S2 Zn1 111.62(6) . . ?
P3 S3 Zn1 106.37(6) . . ?
P1 S4 Zn1 109.05(6) . . ?
O1 P1 C1 98.67(19) . . ?
O1 P1 S5 111.43(14) . . ?
C1 P1 S5 110.26(16) . . ?
O1 P1 S4 110.22(15) . . ?
C1 P1 S4 115.53(15) . . ?
S5 P1 S4 110.26(7) . . ?
O4 P2 C1 101.50(18) . . ?
O4 P2 S6 111.86(14) . . ?
C1 P2 S6 110.00(16) . . ?
O4 P2 S1 109.69(13) . . ?
C1 P2 S1 111.58(16) . . ?
S6 P2 S1 111.79(7) . . ?
O8 P3 C8 100.69(19) . . ?
O8 P3 S8 113.20(13) . . ?
C8 P3 S8 108.81(16) . . ?
O8 P3 S3 110.07(13) . . ?
C8 P3 S3 112.95(16) . . ?
S8 P3 S3 110.79(7) . . ?
O5 P4 C8 98.97(19) . . ?
O5 P4 S7 110.52(15) . . ?
C8 P4 S7 109.52(16) . . ?
O5 P4 S2 110.48(16) . . ?
C8 P4 S2 114.90(16) . . ?
S7 P4 S2 111.76(8) . . ?
C2 O1 P1 119.2(3) . . ?
C2 O1 Na1 103.2(3) . . ?
P1 O1 Na1 136.68(18) . . ?
C4 O2 C3 111.7(4) . . ?
C4 O2 Na1 116.0(3) . . ?
C3 O2 Na1 117.8(3) . . ?
C6 O3 C5 112.7(4) . . ?
C6 O3 Na1 118.0(3) . . ?
C5 O3 Na1 110.8(3) . . ?
C7 O4 P2 115.9(3) . . ?
C7 O4 Na1 104.4(2) . . ?
P2 O4 Na1 127.96(17) . . ?
C9 O5 P4 119.9(3) . . ?
C9 O5 Na1 100.9(3) . 4_565 ?
P4 O5 Na1 138.46(18) . 4_565 ?
C10 O6 C11 109.1(4) . . ?
C10 O6 Na1 119.3(3) . 4_565 ?
C11 O6 Na1 117.0(3) . 4_565 ?
C12 O7 C13 114.0(4) . . ?
C12 O7 Na1 110.5(3) . 4_565 ?
C13 O7 Na1 119.5(3) . 4_565 ?
C14 O8 P3 116.4(3) . . ?
C14 O8 Na1 103.3(2) . 4_565 ?
P3 O8 Na1 131.11(16) . 4_565 ?
O3 Na1 O7 143.83(13) . 4_566 ?
O3 Na1 O6 142.36(13) . 4_566 ?
O7 Na1 O6 66.22(12) 4_566 4_566 ?
O3 Na1 O2 67.18(12) . . ?
O7 Na1 O2 146.56(13) 4_566 . ?
O6 Na1 O2 94.32(13) 4_566 . ?
O3 Na1 O1 110.80(13) . . ?
O7 Na1 O1 86.55(12) 4_566 . ?
O6 Na1 O1 87.65(13) 4_566 . ?
O2 Na1 O1 64.82(11) . . ?
O3 Na1 O4 67.45(11) . . ?
O7 Na1 O4 91.30(12) 4_566 . ?
O6 Na1 O4 149.37(13) 4_566 . ?
O2 Na1 O4 94.24(12) . . ?
O1 Na1 O4 69.70(11) . . ?
O3 Na1 O5 81.73(12) . 4_566 ?
O7 Na1 O5 106.58(13) 4_566 4_566 ?
O6 Na1 O5 64.03(12) 4_566 4_566 ?
O2 Na1 O5 86.56(12) . 4_566 ?
O1 Na1 O5 138.47(12) . 4_566 ?
O4 Na1 O5 145.89(12) . 4_566 ?
O3 Na1 O8 86.30(11) . 4_566 ?
O7 Na1 O8 65.91(11) 4_566 4_566 ?
O6 Na1 O8 94.34(13) 4_566 4_566 ?
O2 Na1 O8 145.86(12) . 4_566 ?
O1 Na1 O8 148.52(12) . 4_566 ?
O4 Na1 O8 94.89(11) . 4_566 ?
O5 Na1 O8 67.95(10) 4_566 4_566 ?
P1 C1 P2 126.5(3) . . ?
P1 C1 H1A 105.7 . . ?
P2 C1 H1A 105.7 . . ?
P1 C1 H1B 105.7 . . ?
P2 C1 H1B 105.7 . . ?
H1A C1 H1B 106.1 . . ?
O1 C2 C3 107.9(4) . . ?
O1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O2 C3 C2 108.4(4) . . ?
O2 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C5 108.4(4) . . ?
O2 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C4 111.6(4) . . ?
O3 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
O3 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
O3 C6 C7 109.9(4) . . ?
O3 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
O3 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O4 C7 C6 108.8(4) . . ?
O4 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
P3 C8 P4 126.5(3) . . ?
P3 C8 H8A 105.7 . . ?
P4 C8 H8A 105.7 . . ?
P3 C8 H8B 105.7 . . ?
P4 C8 H8B 105.7 . . ?
H8A C8 H8B 106.1 . . ?
O5 C9 C10 109.0(5) . . ?
O5 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O6 C10 C9 107.5(5) . . ?
O6 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O6 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O6 C11 C12 108.3(4) . . ?
O6 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O7 C12 C11 111.5(4) . . ?
O7 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O7 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O7 C13 C14 109.0(4) . . ?
O7 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O7 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O8 C14 C13 108.3(4) . . ?
O8 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O8 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C19 N1 C15 111.4(5) . . ?
C19 N1 C17 112.7(5) . . ?
C15 N1 C17 113.0(5) . . ?
C19 N1 H1 106.4 . . ?
C15 N1 H1 106.4 . . ?
C17 N1 H1 106.4 . . ?
N1 C15 C16 115.0(6) . . ?
N1 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 113.3(6) . . ?
C18 C17 H17A 108.9 . . ?
N1 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 116.3(7) . . ?
N1 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
N1 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H9C O9 H9D 109.5 . . ?
H10C O10 H10D 103(2) . . ?

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
C1 P1 O1 C2 174.4(4) . . . . ?
S5 P1 O1 C2 58.6(4) . . . . ?
S4 P1 O1 C2 -64.2(4) . . . . ?
C1 P1 O1 Na1 7.7(3) . . . . ?
S5 P1 O1 Na1 -108.2(3) . . . . ?
S4 P1 O1 Na1 129.1(2) . . . . ?
C1 P2 O4 C7 -172.8(3) . . . . ?
S6 P2 O4 C7 -55.6(3) . . . . ?
S1 P2 O4 C7 69.1(3) . . . . ?
C1 P2 O4 Na1 -35.8(3) . . . . ?
S6 P2 O4 Na1 81.4(2) . . . . ?
S1 P2 O4 Na1 -153.92(16) . . . . ?
C8 P4 O5 C9 -174.1(4) . . . . ?
S7 P4 O5 C9 -59.2(4) . . . . ?
S2 P4 O5 C9 65.0(4) . . . . ?
C8 P4 O5 Na1 -6.7(3) . . . 4_565 ?
S7 P4 O5 Na1 108.1(3) . . . 4_565 ?
S2 P4 O5 Na1 -127.6(3) . . . 4_565 ?
C8 P3 O8 C14 175.1(3) . . . . ?
S8 P3 O8 C14 59.1(3) . . . . ?
S3 P3 O8 C14 -65.5(3) . . . . ?
C8 P3 O8 Na1 34.4(3) . . . 4_565 ?
S8 P3 O8 Na1 -81.6(2) . . . 4_565 ?
S3 P3 O8 Na1 153.85(15) . . . 4_565 ?
O1 P1 C1 P2 63.5(3) . . . . ?
S5 P1 C1 P2 -179.7(2) . . . . ?
S4 P1 C1 P2 -53.9(3) . . . . ?
O4 P2 C1 P1 -49.8(3) . . . . ?
S6 P2 C1 P1 -168.4(2) . . . . ?
S1 P2 C1 P1 66.9(3) . . . . ?
P1 O1 C2 C3 123.0(4) . . . . ?
Na1 O1 C2 C3 -66.3(4) . . . . ?
C4 O2 C3 C2 -160.9(4) . . . . ?
Na1 O2 C3 C2 -23.0(5) . . . . ?
O1 C2 C3 O2 61.4(5) . . . . ?
C3 O2 C4 C5 165.7(4) . . . . ?
Na1 O2 C4 C5 26.9(5) . . . . ?
C6 O3 C5 C4 -79.3(5) . . . . ?
Na1 O3 C5 C4 55.3(4) . . . . ?
O2 C4 C5 O3 -54.3(5) . . . . ?
C5 O3 C6 C7 162.6(4) . . . . ?
Na1 O3 C6 C7 31.4(5) . . . . ?
P2 O4 C7 C6 -157.0(3) . . . . ?
Na1 O4 C7 C6 56.7(4) . . . . ?
O3 C6 C7 O4 -61.1(5) . . . . ?
O8 P3 C8 P4 51.1(3) . . . . ?
S8 P3 C8 P4 170.3(3) . . . . ?
S3 P3 C8 P4 -66.2(3) . . . . ?
O5 P4 C8 P3 -64.6(3) . . . . ?
S7 P4 C8 P3 179.8(2) . . . . ?
S2 P4 C8 P3 53.1(3) . . . . ?
P4 O5 C9 C10 -121.0(4) . . . . ?
Na1 O5 C9 C10 67.5(5) 4_565 . . . ?
C11 O6 C10 C9 159.9(5) . . . . ?
Na1 O6 C10 C9 21.7(6) 4_565 . . . ?
O5 C9 C10 O6 -62.6(6) . . . . ?
C10 O6 C11 C12 -164.1(5) . . . . ?
Na1 O6 C11 C12 -24.9(6) 4_565 . . . ?
C13 O7 C12 C11 81.1(6) . . . . ?
Na1 O7 C12 C11 -56.8(5) 4_565 . . . ?
O6 C11 C12 O7 53.7(6) . . . . ?
C12 O7 C13 C14 -165.9(4) . . . . ?
Na1 O7 C13 C14 -32.0(5) 4_565 . . . ?
P3 O8 C14 C13 150.5(3) . . . . ?
Na1 O8 C14 C13 -58.9(4) 4_565 . . . ?
O7 C13 C14 O8 63.4(5) . . . . ?
C19 N1 C15 C16 -137.0(7) . . . . ?
C17 N1 C15 C16 95.0(7) . . . . ?
C19 N1 C17 C18 175.2(7) . . . . ?
C15 N1 C17 C18 -57.5(8) . . . . ?
C15 N1 C19 C20 -54.1(8) . . . . ?
C17 N1 C19 C20 74.1(7) . . . . ?

_refine_diff_density_max         1.588
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.124

_shelxl_version_number           2013-4

