# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1543742'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.15 Report
RESPONSE: nothing unusual
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00417 Ang.
RESPONSE: nothing unusual
;
_vrf_PLAT906_shelx               
;
PROBLEM: Large K value in the Analysis of Variance ......      2.174 Check
RESPONSE: nothing unusual
;
# Added during the CSD deposition process: Wednesday 12 April 2017 05:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 O4 P2 S4'
_chemical_formula_sum            'C16 H16 O4 P2 S4'
_chemical_formula_weight         462.47

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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                   11.6592(5)
_cell_length_b                   8.9815(4)
_cell_length_c                   10.3322(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.786(2)
_cell_angle_gamma                90
_cell_volume                     974.22(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3124
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      28.33

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SADABS; Bruker, 2015'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11795
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2233
_reflns_number_gt                1641
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0335P)²+1.4163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2233
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
P P 0.54336(7) 0.11173(9) 0.00325(8) 0.0250(2) Uani 1 1 d . . . . .
S1 S 0.54751(7) 0.17995(9) 0.19983(8) 0.02441(19) Uani 1 1 d . . . . .
S2 S 0.73554(7) 0.04320(10) 0.08955(8) 0.0305(2) Uani 1 1 d . . . . .
C1 C 0.6679(2) 0.0543(3) 0.3112(3) 0.0200(6) Uani 1 1 d . . . . .
C2 C 0.6823(2) 0.0216(3) 0.4499(3) 0.0196(6) Uani 1 1 d . . . . .
H2 H 0.6238 0.0607 0.4825 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7815(3) -0.0674(3) 0.5391(3) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.8671(3) -0.1281(3) 0.4900(3) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.8517(3) -0.0967(3) 0.3525(3) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.9089 -0.1375 0.3187 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7524(3) -0.0053(3) 0.2635(3) 0.0209(6) Uani 1 1 d . . . . .
C11 C 0.7078(3) -0.0708(4) 0.7200(3) 0.0288(7) Uani 1 1 d . . . . .
H11A H 0.6959 0.0372 0.7194 0.043 Uiso 1 1 calc R U . . .
H11B H 0.7325 -0.1093 0.8172 0.043 Uiso 1 1 calc R U . . .
H11C H 0.6279 -0.1178 0.6535 0.043 Uiso 1 1 calc R U . . .
C21 C 1.0443(3) -0.2871(4) 0.5374(4) 0.0346(8) Uani 1 1 d . . . . .
H21A H 0.9956 -0.3445 0.4497 0.052 Uiso 1 1 calc R U . . .
H21B H 1.1021 -0.3537 0.6125 0.052 Uiso 1 1 calc R U . . .
H21C H 1.0939 -0.2101 0.5172 0.052 Uiso 1 1 calc R U . . .
O1 O 0.80502(19) -0.1036(2) 0.6762(2) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.95861(18) -0.2183(2) 0.5849(2) 0.0295(5) Uani 1 1 d . . . . .


_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
P S1 2.1017(11) . ?
P S2 2.1110(11) . ?
P P 2.2350(16) 3_655 ?
S1 C1 1.778(3) . ?
S2 C6 1.775(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 O1 1.361(3) . ?
C3 C4 1.411(4) . ?
C4 O2 1.358(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C11 O1 1.422(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 O2 1.431(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
S1 P S2 95.90(4) . . ?
S1 P P 96.36(5) . 3_655 ?
S2 P P 97.70(6) . 3_655 ?
C1 S1 P 96.90(10) . . ?
C6 S2 P 97.41(10) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 S1 119.9(2) . . ?
C2 C1 S1 120.3(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
O1 C3 C2 124.5(2) . . ?
O1 C3 C4 115.3(2) . . ?
C2 C3 C4 120.2(2) . . ?
O2 C4 C5 125.0(3) . . ?
O2 C4 C3 115.3(2) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 S2 118.8(2) . . ?
C5 C6 S2 120.5(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 O1 C11 117.0(2) . . ?
C4 O2 C21 117.1(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
P S1 C1 C6 22.7(2) . . . . ?
P S1 C1 C2 -160.9(2) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
S1 C1 C2 C3 -175.3(2) . . . . ?
C1 C2 C3 O1 178.9(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
O1 C3 C4 O2 2.1(4) . . . . ?
C2 C3 C4 O2 -177.8(2) . . . . ?
O1 C3 C4 C5 -179.5(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
O2 C4 C5 C6 178.5(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
S1 C1 C6 C5 176.2(2) . . . . ?
C2 C1 C6 S2 -177.8(2) . . . . ?
S1 C1 C6 S2 -1.3(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 S2 177.1(2) . . . . ?
P S2 C6 C1 -20.7(2) . . . . ?
P S2 C6 C5 161.8(2) . . . . ?
C2 C3 O1 C11 12.3(4) . . . . ?
C4 C3 O1 C11 -167.6(3) . . . . ?
C5 C4 O2 C21 -0.8(4) . . . . ?
C3 C4 O2 C21 177.6(2) . . . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1543743'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT244_shelx               
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: nothing unusual
;
_vrf_PLAT480_shelx               
;
PROBLEM: Long H...A H-Bond Reported H15    ..  CL21    ..       2.96 Ang.
RESPONSE: the search parameter for H bonds was set to a longer than default value
;
_vrf_PLAT906_shelx               
;
PROBLEM: Large K value in the Analysis of Variance ......      3.222 Check
RESPONSE: nothing unusual
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)           8 Note
RESPONSE: nothing unusual
;
# Added during the CSD deposition process: Wednesday 12 April 2017 05:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 O6 P2 S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H28 Cl4 O6 P2 S6'
_chemical_formula_weight         832.58

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.0951(3)
_cell_length_b                   25.1596(8)
_cell_length_c                   14.0295(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.6580(10)
_cell_angle_gamma                90
_cell_volume                     3462.57(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      26.34

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   'SADABS; Bruker,2015'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91341
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.852
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7103
_reflns_number_gt                5907
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0258P)²+6.9445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7103
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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 0.32491(7) 0.25802(3) 0.29946(5) 0.01245(15) Uani 1 1 d . . . . .
P2 P 0.67933(7) 0.28450(3) 0.01685(5) 0.01316(15) Uani 1 1 d . . . . .
S1 S 0.18831(7) 0.26003(3) 0.15966(5) 0.01368(14) Uani 1 1 d . . . . .
S2 S 0.28675(7) 0.17758(3) 0.32590(5) 0.01289(14) Uani 1 1 d . . . . .
S3 S 0.52732(7) 0.25985(3) 0.27465(5) 0.01152(14) Uani 1 1 d . . . . .
S4 S 0.47848(7) 0.26794(3) 0.03486(5) 0.01108(14) Uani 1 1 d . . . . .
S5 S 0.80787(7) 0.28900(3) 0.15947(5) 0.01520(15) Uani 1 1 d . . . . .
S6 S 0.75857(7) 0.21100(3) -0.01662(5) 0.01376(15) Uani 1 1 d . . . . .
C11 C 0.1813(3) 0.19177(11) 0.1295(2) 0.0114(5) Uani 1 1 d . . . . .
C12 C 0.1307(3) 0.17467(11) 0.0330(2) 0.0136(6) Uani 1 1 d . . . . .
H12 H 0.1002 0.1999 -0.0178 0.016 Uiso 1 1 calc R U . . .
C13 C 0.1250(3) 0.12096(12) 0.0116(2) 0.0140(6) Uani 1 1 d . . . . .
C14 C 0.1756(3) 0.08356(11) 0.0867(2) 0.0133(6) Uani 1 1 d . . . . .
C15 C 0.2256(3) 0.10072(11) 0.1821(2) 0.0135(6) Uani 1 1 d . . . . .
H15 H 0.2591 0.0757 0.2328 0.016 Uiso 1 1 calc R U . . .
C16 C 0.2267(3) 0.15512(11) 0.20372(19) 0.0115(5) Uani 1 1 d . . . . .
C17 C 0.0160(3) 0.13572(13) -0.1561(2) 0.0224(7) Uani 1 1 d . . . . .
H17A H -0.0579 0.1554 -0.1375 0.034 Uiso 1 1 calc R U . . .
H17B H -0.0207 0.1158 -0.2166 0.034 Uiso 1 1 calc R U . . .
H17C H 0.0853 0.1608 -0.1669 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2340(3) -0.00647(12) 0.1293(2) 0.0252(7) Uani 1 1 d . . . . .
H18A H 0.3295 0.0034 0.1560 0.038 Uiso 1 1 calc R U . . .
H18B H 0.2297 -0.0417 0.0988 0.038 Uiso 1 1 calc R U . . .
H18C H 0.1860 -0.0073 0.1824 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5308(3) 0.20352(11) 0.19976(19) 0.0102(5) Uani 1 1 d . . . . .
C22 C 0.5636(3) 0.15433(11) 0.24552(19) 0.0106(5) Uani 1 1 d . . . . .
H22 H 0.5917 0.1525 0.3150 0.013 Uiso 1 1 calc R U . . .
C23 C 0.5557(3) 0.10829(11) 0.1905(2) 0.0113(5) Uani 1 1 d . . . . .
C24 C 0.5115(3) 0.11097(11) 0.0872(2) 0.0117(5) Uani 1 1 d . . . . .
C25 C 0.4850(3) 0.16001(11) 0.0421(2) 0.0112(5) Uani 1 1 d . . . . .
H25 H 0.4582 0.1620 -0.0274 0.013 Uiso 1 1 calc R U . . .
C26 C 0.4973(3) 0.20646(10) 0.09757(19) 0.0093(5) Uani 1 1 d . . . . .
C27 C 0.6358(3) 0.05519(12) 0.3328(2) 0.0235(7) Uani 1 1 d . . . . .
H27A H 0.7206 0.0756 0.3525 0.035 Uiso 1 1 calc R U . . .
H27B H 0.6535 0.0179 0.3518 0.035 Uiso 1 1 calc R U . . .
H27C H 0.5680 0.0698 0.3655 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4465(3) 0.06516(12) -0.0649(2) 0.0204(6) Uani 1 1 d . . . . .
H28A H 0.3546 0.0804 -0.0787 0.031 Uiso 1 1 calc R U . . .
H28B H 0.4422 0.0290 -0.0915 0.031 Uiso 1 1 calc R U . . .
H28C H 0.5051 0.0871 -0.0956 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8478(3) 0.22084(11) 0.1816(2) 0.0115(5) Uani 1 1 d . . . . .
C32 C 0.9029(3) 0.20236(11) 0.2769(2) 0.0122(5) Uani 1 1 d . . . . .
H32 H 0.9197 0.2263 0.3308 0.015 Uiso 1 1 calc R U . . .
C33 C 0.9325(3) 0.14891(11) 0.29170(19) 0.0125(5) Uani 1 1 d . . . . .
C34 C 0.9029(3) 0.11290(11) 0.2118(2) 0.0119(5) Uani 1 1 d . . . . .
C35 C 0.8490(3) 0.13177(11) 0.11849(19) 0.0113(5) Uani 1 1 d . . . . .
H35 H 0.8296 0.1079 0.0645 0.014 Uiso 1 1 calc R U . . .
C36 C 0.8228(3) 0.18626(11) 0.10343(19) 0.0117(5) Uani 1 1 d . . . . .
C37 C 1.0227(3) 0.16079(12) 0.4636(2) 0.0178(6) Uani 1 1 d . . . . .
H37A H 1.0885 0.1873 0.4525 0.027 Uiso 1 1 calc R U . . .
H37B H 1.0631 0.1401 0.5225 0.027 Uiso 1 1 calc R U . . .
H37C H 0.9403 0.1787 0.4725 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8840(3) 0.02261(12) 0.1588(2) 0.0193(6) Uani 1 1 d . . . . .
H38A H 0.7858 0.0269 0.1321 0.029 Uiso 1 1 calc R U . . .
H38B H 0.9026 -0.0133 0.1855 0.029 Uiso 1 1 calc R U . . .
H38C H 0.9320 0.0281 0.1065 0.029 Uiso 1 1 calc R U . . .
O1 O 0.0759(2) 0.09972(8) -0.07951(14) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.1709(2) 0.03179(8) 0.05731(15) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.5850(2) 0.05864(8) 0.22858(14) 0.0168(4) Uani 1 1 d . . . . .
O4 O 0.5017(2) 0.06362(8) 0.03923(14) 0.0167(4) Uani 1 1 d . . . . .
O5 O 0.9881(2) 0.12599(8) 0.38073(14) 0.0160(4) Uani 1 1 d . . . . .
O6 O 0.93046(19) 0.06082(7) 0.23533(14) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.3901(3) 0.38155(13) 0.1381(3) 0.0280(7) Uani 1 1 d . . . . .
H1A H 0.4031 0.3437 0.1574 0.034 Uiso 1 1 calc R U . . .
H1B H 0.3559 0.3830 0.0660 0.034 Uiso 1 1 calc R U . . .
Cl11 Cl 0.26721(9) 0.40952(4) 0.19367(6) 0.0330(2) Uani 1 1 d . . . . .
Cl12 Cl 0.54680(11) 0.41412(4) 0.17078(10) 0.0574(3) Uani 1 1 d . . . . .
C2 C 0.1434(3) 0.01444(14) 0.4342(3) 0.0286(7) Uani 1 1 d . . . . .
H2A H 0.1284 0.0224 0.4999 0.034 Uiso 1 1 calc R U . . .
H2B H 0.0804 0.0369 0.3857 0.034 Uiso 1 1 calc R U . . .
Cl21 Cl 0.31357(9) 0.02986(4) 0.43216(6) 0.0339(2) Uani 1 1 d . . . . .
Cl22 Cl 0.10786(10) -0.05312(4) 0.40637(7) 0.0409(2) Uani 1 1 d . . . . .


_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 S2 2.1095(10) . ?
P1 S1 2.1151(10) . ?
P1 S3 2.1527(10) . ?
P2 S6 2.1112(10) . ?
P2 S5 2.1152(10) . ?
P2 S4 2.1425(10) . ?
S1 C11 1.766(3) . ?
S2 C16 1.770(3) . ?
S3 C21 1.769(3) . ?
S4 C26 1.767(3) . ?
S5 C31 1.772(3) . ?
S6 C36 1.769(3) . ?
C11 C16 1.385(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 O1 1.366(3) . ?
C13 C14 1.415(4) . ?
C14 O2 1.364(3) . ?
C14 C15 1.383(4) . ?
C15 C16 1.402(4) . ?
C15 H15 0.9500 . ?
C17 O1 1.426(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.431(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.395(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 O3 1.364(3) . ?
C23 C24 1.413(4) . ?
C24 O4 1.360(3) . ?
C24 C25 1.383(4) . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C27 O3 1.434(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O4 1.436(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.376(4) . ?
C31 C32 1.400(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 O5 1.370(3) . ?
C33 C34 1.417(4) . ?
C34 O6 1.364(3) . ?
C34 C35 1.378(4) . ?
C35 C36 1.403(4) . ?
C35 H35 0.9500 . ?
C37 O5 1.431(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O6 1.435(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1 Cl12 1.744(4) . ?
C1 Cl11 1.760(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl22 1.762(4) . ?
C2 Cl21 1.768(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
S2 P1 S1 94.58(4) . . ?
S2 P1 S3 105.59(4) . . ?
S1 P1 S3 106.59(4) . . ?
S6 P2 S5 94.43(4) . . ?
S6 P2 S4 105.94(4) . . ?
S5 P2 S4 106.57(4) . . ?
C11 S1 P1 100.33(9) . . ?
C16 S2 P1 99.84(10) . . ?
C21 S3 P1 103.40(9) . . ?
C26 S4 P2 103.63(9) . . ?
C31 S5 P2 100.21(9) . . ?
C36 S6 P2 99.75(10) . . ?
C16 C11 C12 120.2(3) . . ?
C16 C11 S1 118.7(2) . . ?
C12 C11 S1 121.1(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O1 C13 C12 124.9(3) . . ?
O1 C13 C14 115.1(2) . . ?
C12 C13 C14 120.0(2) . . ?
O2 C14 C15 124.7(3) . . ?
O2 C14 C13 115.5(2) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 S2 119.5(2) . . ?
C15 C16 S2 120.3(2) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 119.5(2) . . ?
C26 C21 S3 122.3(2) . . ?
C22 C21 S3 118.19(19) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O3 C23 C22 124.7(2) . . ?
O3 C23 C24 115.6(2) . . ?
C22 C23 C24 119.7(2) . . ?
O4 C24 C25 124.8(2) . . ?
O4 C24 C23 115.7(2) . . ?
C25 C24 C23 119.4(2) . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 S4 118.1(2) . . ?
C21 C26 S4 122.0(2) . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 120.5(3) . . ?
C36 C31 S5 118.8(2) . . ?
C32 C31 S5 120.7(2) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
O5 C33 C32 125.0(2) . . ?
O5 C33 C34 114.6(2) . . ?
C32 C33 C34 120.4(2) . . ?
O6 C34 C35 124.9(2) . . ?
O6 C34 C33 115.5(2) . . ?
C35 C34 C33 119.6(2) . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.4(2) . . ?
C31 C36 S6 119.6(2) . . ?
C35 C36 S6 120.1(2) . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 O1 C17 116.9(2) . . ?
C14 O2 C18 116.8(2) . . ?
C23 O3 C27 116.6(2) . . ?
C24 O4 C28 116.4(2) . . ?
C33 O5 C37 116.9(2) . . ?
C34 O6 C38 116.8(2) . . ?
Cl12 C1 Cl11 112.73(19) . . ?
Cl12 C1 H1A 109.0 . . ?
Cl11 C1 H1A 109.0 . . ?
Cl12 C1 H1B 109.0 . . ?
Cl11 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
Cl22 C2 Cl21 110.85(18) . . ?
Cl22 C2 H2A 109.5 . . ?
Cl21 C2 H2A 109.5 . . ?
Cl22 C2 H2B 109.5 . . ?
Cl21 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 S1 C11 C16 16.8(2) . . . . ?
P1 S1 C11 C12 -163.5(2) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
S1 C11 C12 C13 -179.3(2) . . . . ?
C11 C12 C13 O1 179.0(2) . . . . ?
C11 C12 C13 C14 -2.6(4) . . . . ?
O1 C13 C14 O2 1.3(3) . . . . ?
C12 C13 C14 O2 -177.2(2) . . . . ?
O1 C13 C14 C15 -178.9(2) . . . . ?
C12 C13 C14 C15 2.6(4) . . . . ?
O2 C14 C15 C16 179.4(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
S1 C11 C16 C15 -178.5(2) . . . . ?
C12 C11 C16 S2 -178.5(2) . . . . ?
S1 C11 C16 S2 1.2(3) . . . . ?
C14 C15 C16 C11 -1.8(4) . . . . ?
C14 C15 C16 S2 178.5(2) . . . . ?
P1 S2 C16 C11 -18.5(2) . . . . ?
P1 S2 C16 C15 161.2(2) . . . . ?
P1 S3 C21 C26 92.4(2) . . . . ?
P1 S3 C21 C22 -85.2(2) . . . . ?
C26 C21 C22 C23 -3.6(4) . . . . ?
S3 C21 C22 C23 174.01(19) . . . . ?
C21 C22 C23 O3 -179.7(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
O3 C23 C24 O4 1.1(3) . . . . ?
C22 C23 C24 O4 -177.6(2) . . . . ?
O3 C23 C24 C25 -177.3(2) . . . . ?
C22 C23 C24 C25 4.1(4) . . . . ?
O4 C24 C25 C26 179.7(2) . . . . ?
C23 C24 C25 C26 -2.1(4) . . . . ?
C24 C25 C26 C21 -2.8(4) . . . . ?
C24 C25 C26 S4 173.8(2) . . . . ?
C22 C21 C26 C25 5.6(4) . . . . ?
S3 C21 C26 C25 -171.9(2) . . . . ?
C22 C21 C26 S4 -170.82(19) . . . . ?
S3 C21 C26 S4 11.6(3) . . . . ?
P2 S4 C26 C25 -86.5(2) . . . . ?
P2 S4 C26 C21 90.0(2) . . . . ?
P2 S5 C31 C36 16.0(2) . . . . ?
P2 S5 C31 C32 -163.5(2) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
S5 C31 C32 C33 179.8(2) . . . . ?
C31 C32 C33 O5 179.1(2) . . . . ?
C31 C32 C33 C34 -2.2(4) . . . . ?
O5 C33 C34 O6 1.7(3) . . . . ?
C32 C33 C34 O6 -177.1(2) . . . . ?
O5 C33 C34 C35 -178.8(2) . . . . ?
C32 C33 C34 C35 2.4(4) . . . . ?
O6 C34 C35 C36 178.9(2) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
S5 C31 C36 C35 -177.9(2) . . . . ?
C32 C31 C36 S6 -177.9(2) . . . . ?
S5 C31 C36 S6 2.6(3) . . . . ?
C34 C35 C36 C31 -1.4(4) . . . . ?
C34 C35 C36 S6 178.0(2) . . . . ?
P2 S6 C36 C31 -19.7(2) . . . . ?
P2 S6 C36 C35 160.8(2) . . . . ?
C12 C13 O1 C17 -5.5(4) . . . . ?
C14 C13 O1 C17 176.1(2) . . . . ?
C15 C14 O2 C18 -6.0(4) . . . . ?
C13 C14 O2 C18 173.7(2) . . . . ?
C22 C23 O3 C27 -4.2(4) . . . . ?
C24 C23 O3 C27 177.3(2) . . . . ?
C25 C24 O4 C28 -6.6(4) . . . . ?
C23 C24 O4 C28 175.1(2) . . . . ?
C32 C33 O5 C37 -2.6(4) . . . . ?
C34 C33 O5 C37 178.6(2) . . . . ?
C35 C34 O6 C38 -8.0(4) . . . . ?
C33 C34 O6 C38 171.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 Cl21 0.95 2.96 3.848(3) 157.0 .
C27 H27B Cl11 0.98 2.95 3.834(3) 150.0 2_645
C28 H28B O4 0.98 2.47 3.288(4) 141.0 3_655
C37 H37A S2 0.98 2.98 3.667(3) 127.8 1_655
C1 H1A S1 0.99 3.03 3.725(3) 128.5 .
C1 H1A S3 0.99 2.78 3.703(3) 154.4 .
C1 H1A S4 0.99 2.79 3.417(3) 121.8 .
C1 H1B Cl21 0.99 2.85 3.586(4) 131.6 4_565
C2 H2B O5 0.99 2.42 3.216(4) 136.7 1_455
C2 H2B O6 0.99 2.37 3.307(4) 158.3 1_455

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1543744'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Significant disorder in the crown ether fragments in the molecule were modeled with 2-site models sometimes using isotropic carbon atoms.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          12 Note
RESPONSE: The experimental crystal and data were of low quality.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        859 Report
RESPONSE: The experimental crystal and data were of low quality.
;
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          8 Check
RESPONSE: The experimental crystal and data were of low quality.
;
_vrf_DIFMX02_shelx               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The experimental crystal and data were of low quality.
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.30 eA-3
RESPONSE: The experimental crystal and data were of low quality.
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        5.3 Ratio
RESPONSE: The experimental crystal and data were of low quality.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O34 Check
RESPONSE: The experimental crystal and data were of low quality and significant disorder is present.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00959 Ang.
RESPONSE: The experimental crystal and data were of low quality and significant disorder is present.
;
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact   H21C   ..  H22A    .       1.91 Ang.
RESPONSE: The experimental crystal and data were of low quality and significant disorder is present.
;
_vrf_PLAT906_shelx               
;
PROBLEM: Large K value in the Analysis of Variance ......     16.996 Check
RESPONSE: The experimental crystal and data were of low quality and significant disorder is present.
;
_vrf_PLAT977_shelx               
;
PROBLEM: Check the Negative Difference Density on    H19B      -0.33 eA-3
RESPONSE: The experimental crystal and data were of low quality and significant disorder is present.
;
# Added during the CSD deposition process: Wednesday 10 May 2017 03:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H54 O15 P2 S6'
_chemical_formula_sum            'C42 H54 O15 P2 S6'
_chemical_formula_weight         1053.15

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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                   8.3950(13)
_cell_length_b                   14.979(2)
_cell_length_c                   19.671(3)
_cell_angle_alpha                85.760(6)
_cell_angle_beta                 78.209(5)
_cell_angle_gamma                74.703(6)
_cell_volume                     2335.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8397
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      30.60

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    0.430
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   'SADABS; Bruker,2015'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54869
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             9697
_reflns_number_gt                7789
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0168P)²+24.8076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9697
_refine_ls_number_parameters     622
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2253
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.168
_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 0.33020(18) 0.00662(11) 0.38752(8) 0.0242(3) Uani 1 1 d . . . . .
P2 P 0.8739(2) 0.12848(11) 0.48219(9) 0.0272(3) Uani 1 1 d . . . . .
S1 S 0.25748(17) 0.07026(11) 0.29504(8) 0.0274(3) Uani 1 1 d . . . . .
S2 S 0.56479(18) -0.07335(10) 0.33604(8) 0.0261(3) Uani 1 1 d . . . . .
S3 S 0.38835(18) 0.10561(10) 0.44326(8) 0.0247(3) Uani 1 1 d . . . . .
S4 S 0.81031(18) 0.04775(10) 0.41186(8) 0.0249(3) Uani 1 1 d . . . . .
S5 S 0.6398(2) 0.20914(12) 0.53363(8) 0.0324(4) Uani 1 1 d . . . . .
S6 S 0.94540(18) 0.24197(10) 0.42545(8) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.4559(7) 0.0560(4) 0.2388(3) 0.0238(12) Uani 1 1 d . . . . .
C12 C 0.5935(7) -0.0082(4) 0.2582(3) 0.0217(11) Uani 1 1 d . . . . .
C13 C 0.7526(7) -0.0206(4) 0.2157(3) 0.0236(11) Uani 1 1 d . . . . .
H13 H 0.847088 -0.063145 0.229373 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7724(7) 0.0292(4) 0.1535(3) 0.0224(11) Uani 1 1 d . . . . .
C15 C 0.6329(7) 0.0923(4) 0.1333(3) 0.0226(11) Uani 1 1 d . . . . .
C16 C 0.4758(7) 0.1053(4) 0.1761(3) 0.0237(11) Uani 1 1 d . . . . .
H16 H 0.381277 0.148065 0.162626 0.028 Uiso 1 1 calc R U . . .
C17 C 1.0727(7) -0.0154(4) 0.1370(3) 0.0274(12) Uani 1 1 d . . . . .
H17A H 1.085385 -0.081655 0.150102 0.033 Uiso 1 1 calc R U . . .
H17B H 1.065819 0.019030 0.178950 0.033 Uiso 1 1 calc R U . . .
C18 C 1.2193(7) -0.0039(4) 0.0825(3) 0.0304(13) Uani 1 1 d . . . . .
H18A H 1.325631 -0.031754 0.099154 0.036 Uiso 1 1 calc R U . . .
H18B H 1.222100 -0.035476 0.039687 0.036 Uiso 1 1 calc R U . . .
C19 C 1.3194(8) 0.1085(5) 0.0087(3) 0.0307(13) Uani 1 1 d . . . . .
H19A H 1.313938 0.072410 -0.030627 0.037 Uiso 1 1 calc R U . . .
H19B H 1.435040 0.088583 0.018198 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5124(7) 0.1611(4) 0.3784(3) 0.0212(11) Uani 1 1 d . . . . .
C22 C 0.6881(7) 0.1320(4) 0.3623(3) 0.0206(11) Uani 1 1 d . . . . .
C23 C 0.7759(7) 0.1754(4) 0.3065(3) 0.0220(11) Uani 1 1 d . . . . .
H23 H 0.894762 0.153750 0.293820 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6923(7) 0.2486(4) 0.2704(3) 0.0230(11) Uani 1 1 d . . . . .
C25 C 0.5162(7) 0.2815(4) 0.2893(3) 0.0254(12) Uani 1 1 d . . . . .
C26 C 0.4267(7) 0.2362(4) 0.3419(3) 0.0258(12) Uani 1 1 d . . . . .
H26 H 0.307388 0.256236 0.353031 0.031 Uiso 1 1 calc R U . . .
C27 C 0.9466(8) 0.2774(5) 0.2041(4) 0.0320(14) Uani 1 1 d . . . . .
H27A H 1.000498 0.211287 0.194199 0.038 Uiso 1 1 calc R U . . .
H27B H 0.982263 0.293654 0.245522 0.038 Uiso 1 1 calc R U . . .
C28 C 0.9955(10) 0.3372(6) 0.1428(4) 0.0431(18) Uani 1 1 d . . . . .
H28A H 1.118747 0.329585 0.133377 0.052 Uiso 1 1 calc R U . . .
H28B H 0.964543 0.318369 0.101056 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6110(8) 0.3071(4) 0.4774(3) 0.0282(13) Uani 1 1 d . . . . .
C32 C 0.7475(8) 0.3214(4) 0.4289(3) 0.0266(12) Uani 1 1 d . . . . .
C33 C 0.7292(8) 0.4001(4) 0.3853(3) 0.0297(13) Uani 1 1 d . . . . .
H33 H 0.822100 0.409093 0.351285 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5748(9) 0.4649(5) 0.3920(4) 0.0371(15) Uani 1 1 d . . . . .
C35 C 0.4366(9) 0.4484(5) 0.4414(5) 0.0465(19) Uani 1 1 d . . . . .
C36 C 0.4557(9) 0.3693(5) 0.4829(4) 0.0437(18) Uani 1 1 d . . . . .
H36 H 0.361901 0.357720 0.515045 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6790(9) 0.5644(5) 0.3037(4) 0.0396(16) Uani 1 1 d . . . . .
H37A H 0.708780 0.518833 0.266217 0.048 Uiso 1 1 calc R U . . .
H37B H 0.779965 0.559999 0.323625 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6163(10) 0.6609(5) 0.2755(4) 0.0406(17) Uani 1 1 d . . . . .
H38A H 0.568571 0.704404 0.314342 0.049 Uiso 1 1 calc R U . . .
H38B H 0.711144 0.681084 0.245561 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4152(10) 0.7537(5) 0.2143(4) 0.0455(18) Uani 1 1 d . . . . .
H39A H 0.372058 0.750030 0.171586 0.055 Uiso 1 1 calc R U . . .
H39B H 0.501378 0.789362 0.202643 0.055 Uiso 1 1 calc R U . . .
C110 C 1.2761(8) 0.2105(5) -0.0095(4) 0.0337(14) Uani 1 1 d . . . . .
H11A H 1.287927 0.244953 0.029413 0.040 Uiso 1 1 calc R U . . .
H11B H 1.358338 0.221963 -0.050864 0.040 Uiso 1 1 calc R U . . .
C111 C 1.0911(9) 0.2131(5) -0.0855(4) 0.0386(15) Uani 1 1 d . . . . .
H11C H 1.102267 0.145606 -0.080756 0.046 Uiso 1 1 calc R U . . .
H11D H 1.180801 0.224044 -0.123971 0.046 Uiso 1 1 calc R U . . .
C112 C 0.9205(9) 0.2615(5) -0.1023(3) 0.0354(15) Uani 1 1 d . . . . .
H11E H 0.898798 0.328607 -0.094668 0.043 Uiso 1 1 calc R U . . .
H11F H 0.924296 0.253524 -0.152143 0.043 Uiso 1 1 calc R U . . .
C113 C 0.7134(8) 0.2700(5) 0.0032(3) 0.0315(13) Uani 1 1 d . . . . .
H11G H 0.589910 0.292508 0.007147 0.038 Uiso 1 1 calc R U . . .
H11H H 0.757847 0.324334 0.005858 0.038 Uiso 1 1 calc R U . . .
C114 C 0.7493(8) 0.2056(4) 0.0636(3) 0.0295(13) Uani 1 1 d . . . . .
H11I H 0.870053 0.172386 0.055678 0.035 Uiso 1 1 calc R U . . .
H11J H 0.722559 0.241352 0.106656 0.035 Uiso 1 1 calc R U . . .
O213 O 0.684(2) 0.4967(14) 0.0607(9) 0.046(4) Uani 0.419(18) 1 d . U P A 1
C29 C 0.920(3) 0.5123(15) 0.1122(12) 0.042(4) Uani 0.419(18) 1 d . U P A 1
H29A H 0.909380 0.564924 0.141893 0.050 Uiso 0.419(18) 1 calc R U P A 1
H29B H 1.032583 0.500510 0.081608 0.050 Uiso 0.419(18) 1 calc R U P A 1
C210 C 0.801(4) 0.538(2) 0.0714(16) 0.050(4) Uani 0.419(18) 1 d . U P A 1
H21A H 0.735780 0.600911 0.086853 0.060 Uiso 0.419(18) 1 calc R U P A 1
H21B H 0.864926 0.546623 0.024292 0.060 Uiso 0.419(18) 1 calc R U P A 1
O223 O 0.6502(17) 0.5446(10) 0.0726(7) 0.049(3) Uani 0.581(18) 1 d . U P A 2
C220 C 0.779(3) 0.5579(12) 0.0924(10) 0.044(3) Uani 0.581(18) 1 d . U P A 2
H22A H 0.742516 0.578201 0.141177 0.052 Uiso 0.581(18) 1 calc R U P A 2
H22B H 0.811200 0.610219 0.064252 0.052 Uiso 0.581(18) 1 calc R U P A 2
C229 C 0.9438(19) 0.4748(11) 0.0886(9) 0.040(3) Uani 0.581(18) 1 d . U P A 2
H22C H 0.954946 0.432229 0.050749 0.048 Uiso 0.581(18) 1 calc R U P A 2
H22D H 1.046362 0.497769 0.081917 0.048 Uiso 0.581(18) 1 calc R U P A 2
C211 C 0.5643(11) 0.4788(7) 0.1183(5) 0.056(2) Uani 1 1 d . . . . .
H21C H 0.576467 0.508936 0.159425 0.067 Uiso 1 1 calc R U . A 1
H21D H 0.589836 0.411275 0.128005 0.067 Uiso 1 1 calc R U . A 1
C212 C 0.3903(12) 0.5110(8) 0.1090(6) 0.068(3) Uani 1 1 d . . . . .
H21E H 0.347608 0.577243 0.120881 0.082 Uiso 1 1 calc R U . . .
H21F H 0.386542 0.505580 0.059559 0.082 Uiso 1 1 calc R U . . .
C213 C 0.2331(10) 0.4789(7) 0.2215(5) 0.063(3) Uani 1 1 d . . . . .
H21G H 0.110963 0.508869 0.231851 0.075 Uiso 1 1 calc R U . . .
H21H H 0.293105 0.521665 0.234751 0.075 Uiso 1 1 calc R U . . .
C214 C 0.2694(8) 0.3899(6) 0.2632(4) 0.0419(18) Uani 1 1 d . . . . .
H21I H 0.220122 0.400907 0.313003 0.050 Uiso 1 1 calc R U . . .
H21J H 0.221215 0.343782 0.246735 0.050 Uiso 1 1 calc R U . . .
C310 C 0.2735(11) 0.8038(6) 0.2684(5) 0.054(2) Uani 1 1 d . . . . .
H31A H 0.311540 0.800100 0.313201 0.065 Uiso 1 1 calc R U . . .
H31B H 0.238784 0.869930 0.254562 0.065 Uiso 1 1 calc R U . . .
O35 O 0.2865(8) 0.5121(5) 0.4540(5) 0.086(3) Uani 1 1 d D . . . .
C311 C -0.026(2) 0.7949(16) 0.3193(11) 0.075(5) Uiso 0.478(10) 1 d D U P B 1
H31C H -0.112942 0.792322 0.292594 0.090 Uiso 0.478(10) 1 calc R U P B 1
H31D H -0.044642 0.860167 0.331788 0.090 Uiso 0.478(10) 1 calc R U P B 1
C312 C -0.048(4) 0.7374(11) 0.3844(12) 0.081(5) Uiso 0.478(10) 1 d D U P B 1
H31E H 0.035499 0.742342 0.412213 0.097 Uiso 0.478(10) 1 calc R U P B 1
H31F H -0.161381 0.761977 0.412291 0.097 Uiso 0.478(10) 1 calc R U P B 1
C321 C 0.036(2) 0.7921(12) 0.3434(8) 0.054(4) Uiso 0.522(10) 1 d D U P B 2
H32A H -0.019372 0.859270 0.343525 0.065 Uiso 0.522(10) 1 calc R U P B 2
H32B H 0.105097 0.777696 0.379742 0.065 Uiso 0.522(10) 1 calc R U P B 2
C322 C -0.093(2) 0.7365(10) 0.3553(11) 0.059(4) Uiso 0.522(10) 1 d D U P B 2
H32C H -0.184718 0.763311 0.394220 0.071 Uiso 0.522(10) 1 calc R U P B 2
H32D H -0.143043 0.741429 0.313211 0.071 Uiso 0.522(10) 1 calc R U P B 2
O34 O -0.0257(11) 0.6416(6) 0.3706(5) 0.088(2) Uani 1 1 d D . . . .
C313 C 0.097(3) 0.6277(15) 0.4165(12) 0.081(4) Uiso 0.478(10) 1 d D U P B 3
H31G H 0.150171 0.680049 0.409740 0.097 Uiso 0.478(10) 1 calc R U P B 3
H31H H 0.036905 0.627708 0.465436 0.097 Uiso 0.478(10) 1 calc R U P B 3
C314 C 0.216(2) 0.5485(15) 0.4049(9) 0.084(4) Uani 0.478(10) 1 d D U P B 3
H31I H 0.166280 0.502838 0.389062 0.101 Uiso 0.478(10) 1 calc R U P B 3
H31J H 0.304798 0.559842 0.366005 0.101 Uiso 0.478(10) 1 calc R U P B 3
C323 C 0.017(2) 0.5953(11) 0.4358(8) 0.055(3) Uiso 0.522(10) 1 d D U P B 4
H32E H 0.030102 0.646089 0.461925 0.066 Uiso 0.522(10) 1 calc R U P B 4
H32F H -0.089909 0.581817 0.460184 0.066 Uiso 0.522(10) 1 calc R U P B 4
C324 C 0.1351(19) 0.5215(15) 0.4526(12) 0.108(4) Uani 0.522(10) 1 d D U P B 4
H32G H 0.085991 0.502525 0.499805 0.130 Uiso 0.522(10) 1 calc R U P B 4
H32H H 0.135712 0.472174 0.421587 0.130 Uiso 0.522(10) 1 calc R U P B 4
O11 O 0.9238(5) 0.0199(3) 0.1085(2) 0.0276(9) Uani 1 1 d . . . . .
O12 O 1.2023(5) 0.0926(3) 0.0684(2) 0.0297(9) Uani 1 1 d . . . . .
O13 O 1.1099(5) 0.2463(3) -0.0236(2) 0.0306(10) Uani 1 1 d . . . . .
O14 O 0.7833(6) 0.2295(3) -0.0626(2) 0.0360(11) Uani 1 1 d . . . . .
O15 O 0.6469(5) 0.1398(3) 0.0707(2) 0.0264(9) Uani 1 1 d . . . . .
O21 O 0.7669(5) 0.2945(3) 0.2158(2) 0.0301(10) Uani 1 1 d . . . . .
O22 O 0.9119(7) 0.4299(4) 0.1572(3) 0.0476(14) Uani 1 1 d . . . . .
O24 O 0.2854(8) 0.4613(6) 0.1499(3) 0.071(2) Uani 1 1 d . . . . .
O25 O 0.4485(5) 0.3577(3) 0.2532(3) 0.0365(11) Uani 1 1 d . . . . .
O31 O 0.5456(7) 0.5469(4) 0.3560(3) 0.0505(14) Uani 1 1 d . . . . .
O32 O 0.4918(7) 0.6622(4) 0.2365(3) 0.0454(13) Uani 1 1 d . . . . .
O33 O 0.1365(8) 0.7648(5) 0.2764(3) 0.0623(17) Uani 1 1 d D . . . .


_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 S2 2.111(2) . ?
P1 S3 2.117(2) . ?
P1 S1 2.117(2) . ?
P2 S5 2.112(2) . ?
P2 S6 2.117(2) . ?
P2 S4 2.133(2) . ?
S1 C11 1.772(6) . ?
S2 C12 1.763(6) . ?
S3 C21 1.778(6) . ?
S4 C22 1.772(6) . ?
S5 C31 1.765(7) . ?
S6 C32 1.762(6) . ?
C11 C16 1.393(8) . ?
C11 C12 1.394(8) . ?
C12 C13 1.397(8) . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C14 O11 1.372(7) . ?
C14 C15 1.404(8) . ?
C15 O15 1.375(7) . ?
C15 C16 1.386(8) . ?
C16 H16 0.9500 . ?
C17 O11 1.431(7) . ?
C17 C18 1.496(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O12 1.426(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O12 1.418(7) . ?
C19 C110 1.508(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.398(7) . ?
C21 C26 1.400(8) . ?
C22 C23 1.410(8) . ?
C23 C24 1.372(8) . ?
C23 H23 0.9500 . ?
C24 O21 1.365(7) . ?
C24 C25 1.409(8) . ?
C25 O25 1.353(7) . ?
C25 C26 1.394(8) . ?
C26 H26 0.9500 . ?
C27 O21 1.435(7) . ?
C27 C28 1.502(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O22 1.402(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 C36 1.376(9) . ?
C31 C32 1.387(9) . ?
C32 C33 1.398(9) . ?
C33 C34 1.388(9) . ?
C33 H33 0.9500 . ?
C34 O31 1.362(8) . ?
C34 C35 1.417(11) . ?
C35 O35 1.354(9) . ?
C35 C36 1.380(11) . ?
C36 H36 0.9500 . ?
C37 O31 1.423(9) . ?
C37 C38 1.508(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O32 1.413(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O32 1.430(8) . ?
C39 C310 1.497(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C110 O13 1.433(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 O13 1.401(8) . ?
C111 C112 1.515(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 O14 1.427(8) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 O14 1.415(8) . ?
C113 C114 1.503(9) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 O15 1.452(7) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
O213 C210 1.35(4) . ?
O213 C211 1.41(2) . ?
C29 C210 1.37(5) . ?
C29 O22 1.474(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
O223 C220 1.29(3) . ?
O223 C211 1.509(14) . ?
C220 C229 1.59(3) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C229 O22 1.469(15) . ?
C229 H22C 0.9900 . ?
C229 H22D 0.9900 . ?
C211 C212 1.457(12) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 O24 1.394(10) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 O24 1.410(12) . ?
C213 C214 1.505(10) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 O25 1.430(8) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C310 O33 1.399(11) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
O35 C324 1.247(18) . ?
O35 C314 1.250(17) . ?
C311 O33 1.430(14) . ?
C311 C312 1.497(18) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 O34 1.437(16) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C321 O33 1.436(14) . ?
C321 C322 1.504(17) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 O34 1.421(15) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
O34 C313 1.468(16) . ?
O34 C323 1.475(15) . ?
C313 C314 1.336(18) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C323 C324 1.349(17) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 H32G 0.9900 . ?
C324 H32H 0.9900 . ?

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
S2 P1 S3 105.27(9) . . ?
S2 P1 S1 94.23(8) . . ?
S3 P1 S1 108.68(9) . . ?
S5 P2 S6 94.43(9) . . ?
S5 P2 S4 104.45(9) . . ?
S6 P2 S4 107.87(9) . . ?
C11 S1 P1 101.0(2) . . ?
C12 S2 P1 100.58(19) . . ?
C21 S3 P1 103.7(2) . . ?
C22 S4 P2 103.37(19) . . ?
C31 S5 P2 100.8(2) . . ?
C32 S6 P2 100.7(2) . . ?
C16 C11 C12 120.1(5) . . ?
C16 C11 S1 121.8(4) . . ?
C12 C11 S1 118.0(4) . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 S2 119.6(4) . . ?
C13 C12 S2 120.6(4) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O11 C14 C13 123.4(5) . . ?
O11 C14 C15 116.4(5) . . ?
C13 C14 C15 120.1(5) . . ?
O15 C15 C16 118.7(5) . . ?
O15 C15 C14 121.6(5) . . ?
C16 C15 C14 119.7(5) . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O11 C17 C18 107.7(5) . . ?
O11 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O11 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O12 C18 C17 108.5(5) . . ?
O12 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O12 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O12 C19 C110 108.4(5) . . ?
O12 C19 H19A 110.0 . . ?
C110 C19 H19A 110.0 . . ?
O12 C19 H19B 110.0 . . ?
C110 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C22 C21 C26 119.9(5) . . ?
C22 C21 S3 122.9(4) . . ?
C26 C21 S3 117.2(4) . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 S4 123.6(4) . . ?
C23 C22 S4 117.1(4) . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O21 C24 C23 124.9(5) . . ?
O21 C24 C25 115.3(5) . . ?
C23 C24 C25 119.8(5) . . ?
O25 C25 C26 125.5(5) . . ?
O25 C25 C24 114.7(5) . . ?
C26 C25 C24 119.8(5) . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O21 C27 C28 106.5(6) . . ?
O21 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O21 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
O22 C28 C27 109.1(6) . . ?
O22 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O22 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C36 C31 C32 120.7(6) . . ?
C36 C31 S5 120.2(5) . . ?
C32 C31 S5 119.1(5) . . ?
C31 C32 C33 120.2(6) . . ?
C31 C32 S6 119.2(5) . . ?
C33 C32 S6 120.6(5) . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O31 C34 C33 124.7(7) . . ?
O31 C34 C35 116.1(6) . . ?
C33 C34 C35 119.1(6) . . ?
O35 C35 C36 117.5(8) . . ?
O35 C35 C34 121.8(7) . . ?
C36 C35 C34 120.4(6) . . ?
C31 C36 C35 119.8(7) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O31 C37 C38 106.6(6) . . ?
O31 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O31 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
O32 C38 C37 109.7(6) . . ?
O32 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
O32 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O32 C39 C310 112.5(7) . . ?
O32 C39 H39A 109.1 . . ?
C310 C39 H39A 109.1 . . ?
O32 C39 H39B 109.1 . . ?
C310 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
O13 C110 C19 114.3(5) . . ?
O13 C110 H11A 108.7 . . ?
C19 C110 H11A 108.7 . . ?
O13 C110 H11B 108.7 . . ?
C19 C110 H11B 108.7 . . ?
H11A C110 H11B 107.6 . . ?
O13 C111 C112 110.4(6) . . ?
O13 C111 H11C 109.6 . . ?
C112 C111 H11C 109.6 . . ?
O13 C111 H11D 109.6 . . ?
C112 C111 H11D 109.6 . . ?
H11C C111 H11D 108.1 . . ?
O14 C112 C111 114.8(6) . . ?
O14 C112 H11E 108.6 . . ?
C111 C112 H11E 108.6 . . ?
O14 C112 H11F 108.6 . . ?
C111 C112 H11F 108.6 . . ?
H11E C112 H11F 107.5 . . ?
O14 C113 C114 114.2(5) . . ?
O14 C113 H11G 108.7 . . ?
C114 C113 H11G 108.7 . . ?
O14 C113 H11H 108.7 . . ?
C114 C113 H11H 108.7 . . ?
H11G C113 H11H 107.6 . . ?
O15 C114 C113 108.7(5) . . ?
O15 C114 H11I 109.9 . . ?
C113 C114 H11I 109.9 . . ?
O15 C114 H11J 109.9 . . ?
C113 C114 H11J 109.9 . . ?
H11I C114 H11J 108.3 . . ?
C210 O213 C211 118.6(18) . . ?
C210 C29 O22 115(2) . . ?
C210 C29 H29A 108.4 . . ?
O22 C29 H29A 108.4 . . ?
C210 C29 H29B 108.4 . . ?
O22 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
O213 C210 C29 131(3) . . ?
O213 C210 H21A 104.5 . . ?
C29 C210 H21A 104.5 . . ?
O213 C210 H21B 104.5 . . ?
C29 C210 H21B 104.5 . . ?
H21A C210 H21B 105.6 . . ?
C220 O223 C211 114.9(13) . . ?
O223 C220 C229 119.0(15) . . ?
O223 C220 H22A 107.6 . . ?
C229 C220 H22A 107.6 . . ?
O223 C220 H22B 107.6 . . ?
C229 C220 H22B 107.6 . . ?
H22A C220 H22B 107.0 . . ?
O22 C229 C220 101.7(14) . . ?
O22 C229 H22C 111.4 . . ?
C220 C229 H22C 111.4 . . ?
O22 C229 H22D 111.4 . . ?
C220 C229 H22D 111.4 . . ?
H22C C229 H22D 109.3 . . ?
O213 C211 C212 114.3(10) . . ?
C212 C211 O223 103.3(8) . . ?
O213 C211 H21C 108.7 . . ?
C212 C211 H21C 108.7 . . ?
O213 C211 H21D 108.7 . . ?
C212 C211 H21D 108.7 . . ?
H21C C211 H21D 107.6 . . ?
O24 C212 C211 112.8(8) . . ?
O24 C212 H21E 109.0 . . ?
C211 C212 H21E 109.0 . . ?
O24 C212 H21F 109.0 . . ?
C211 C212 H21F 109.0 . . ?
H21E C212 H21F 107.8 . . ?
O24 C213 C214 110.3(8) . . ?
O24 C213 H21G 109.6 . . ?
C214 C213 H21G 109.6 . . ?
O24 C213 H21H 109.6 . . ?
C214 C213 H21H 109.6 . . ?
H21G C213 H21H 108.1 . . ?
O25 C214 C213 106.3(6) . . ?
O25 C214 H21I 110.5 . . ?
C213 C214 H21I 110.5 . . ?
O25 C214 H21J 110.5 . . ?
C213 C214 H21J 110.5 . . ?
H21I C214 H21J 108.7 . . ?
O33 C310 C39 110.3(7) . . ?
O33 C310 H31A 109.6 . . ?
C39 C310 H31A 109.6 . . ?
O33 C310 H31B 109.6 . . ?
C39 C310 H31B 109.6 . . ?
H31A C310 H31B 108.1 . . ?
C324 O35 C35 140.6(13) . . ?
C314 O35 C35 120.3(11) . . ?
O33 C311 C312 112.7(17) . . ?
O33 C311 H31C 109.1 . . ?
C312 C311 H31C 109.1 . . ?
O33 C311 H31D 109.1 . . ?
C312 C311 H31D 109.1 . . ?
H31C C311 H31D 107.8 . . ?
O34 C312 C311 112.5(17) . . ?
O34 C312 H31E 109.1 . . ?
C311 C312 H31E 109.1 . . ?
O34 C312 H31F 109.1 . . ?
C311 C312 H31F 109.1 . . ?
H31E C312 H31F 107.8 . . ?
O33 C321 C322 104.7(13) . . ?
O33 C321 H32A 110.8 . . ?
C322 C321 H32A 110.8 . . ?
O33 C321 H32B 110.8 . . ?
C322 C321 H32B 110.8 . . ?
H32A C321 H32B 108.9 . . ?
O34 C322 C321 113.1(13) . . ?
O34 C322 H32C 108.9 . . ?
C321 C322 H32C 108.9 . . ?
O34 C322 H32D 108.9 . . ?
C321 C322 H32D 108.9 . . ?
H32C C322 H32D 107.8 . . ?
C314 C313 O34 112.7(15) . . ?
C314 C313 H31G 109.0 . . ?
O34 C313 H31G 109.0 . . ?
C314 C313 H31H 109.0 . . ?
O34 C313 H31H 109.0 . . ?
H31G C313 H31H 107.8 . . ?
O35 C314 C313 118.0(17) . . ?
O35 C314 H31I 107.8 . . ?
C313 C314 H31I 107.8 . . ?
O35 C314 H31J 107.8 . . ?
C313 C314 H31J 107.8 . . ?
H31I C314 H31J 107.1 . . ?
C324 C323 O34 135.5(16) . . ?
C324 C323 H32E 103.3 . . ?
O34 C323 H32E 103.3 . . ?
C324 C323 H32F 103.3 . . ?
O34 C323 H32F 103.3 . . ?
H32E C323 H32F 105.2 . . ?
O35 C324 C323 131(2) . . ?
O35 C324 H32G 104.5 . . ?
C323 C324 H32G 104.5 . . ?
O35 C324 H32H 104.5 . . ?
C323 C324 H32H 104.5 . . ?
H32G C324 H32H 105.7 . . ?
C14 O11 C17 117.0(5) . . ?
C19 O12 C18 111.6(5) . . ?
C111 O13 C110 112.5(5) . . ?
C113 O14 C112 115.7(5) . . ?
C15 O15 C114 115.2(4) . . ?
C24 O21 C27 117.2(5) . . ?
C28 O22 C229 101.8(9) . . ?
C28 O22 C29 128.2(11) . . ?
C212 O24 C213 119.3(9) . . ?
C25 O25 C214 118.7(5) . . ?
C34 O31 C37 117.8(5) . . ?
C38 O32 C39 112.3(6) . . ?
C310 O33 C311 128.4(13) . . ?
C310 O33 C321 106.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 S1 C11 C16 -165.1(5) . . . . ?
P1 S1 C11 C12 16.2(5) . . . . ?
C16 C11 C12 C13 2.1(9) . . . . ?
S1 C11 C12 C13 -179.1(4) . . . . ?
C16 C11 C12 S2 -177.6(4) . . . . ?
S1 C11 C12 S2 1.2(7) . . . . ?
P1 S2 C12 C11 -17.8(5) . . . . ?
P1 S2 C12 C13 162.4(5) . . . . ?
C11 C12 C13 C14 -1.6(9) . . . . ?
S2 C12 C13 C14 178.1(4) . . . . ?
C12 C13 C14 O11 -179.0(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
O11 C14 C15 O15 2.2(8) . . . . ?
C13 C14 C15 O15 -177.2(5) . . . . ?
O11 C14 C15 C16 180.0(5) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
O15 C15 C16 C11 177.8(5) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
C12 C11 C16 C15 -1.3(9) . . . . ?
S1 C11 C16 C15 -179.9(4) . . . . ?
O11 C17 C18 O12 63.7(7) . . . . ?
P1 S3 C21 C22 -92.2(5) . . . . ?
P1 S3 C21 C26 86.7(5) . . . . ?
C26 C21 C22 C23 -3.7(9) . . . . ?
S3 C21 C22 C23 175.2(4) . . . . ?
C26 C21 C22 S4 171.9(5) . . . . ?
S3 C21 C22 S4 -9.2(7) . . . . ?
P2 S4 C22 C21 -93.7(5) . . . . ?
P2 S4 C22 C23 82.0(4) . . . . ?
C21 C22 C23 C24 3.3(9) . . . . ?
S4 C22 C23 C24 -172.6(5) . . . . ?
C22 C23 C24 O21 -179.9(5) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
O21 C24 C25 O25 -4.0(8) . . . . ?
C23 C24 C25 O25 175.7(5) . . . . ?
O21 C24 C25 C26 176.5(5) . . . . ?
C23 C24 C25 C26 -3.8(9) . . . . ?
O25 C25 C26 C21 -176.0(6) . . . . ?
C24 C25 C26 C21 3.4(9) . . . . ?
C22 C21 C26 C25 0.4(9) . . . . ?
S3 C21 C26 C25 -178.5(5) . . . . ?
O21 C27 C28 O22 57.6(7) . . . . ?
P2 S5 C31 C36 165.5(6) . . . . ?
P2 S5 C31 C32 -15.7(5) . . . . ?
C36 C31 C32 C33 0.9(10) . . . . ?
S5 C31 C32 C33 -177.9(5) . . . . ?
C36 C31 C32 S6 178.1(6) . . . . ?
S5 C31 C32 S6 -0.7(7) . . . . ?
P2 S6 C32 C31 16.6(5) . . . . ?
P2 S6 C32 C33 -166.2(5) . . . . ?
C31 C32 C33 C34 1.5(10) . . . . ?
S6 C32 C33 C34 -175.7(5) . . . . ?
C32 C33 C34 O31 175.1(7) . . . . ?
C32 C33 C34 C35 -2.2(11) . . . . ?
O31 C34 C35 O35 -2.6(13) . . . . ?
C33 C34 C35 O35 174.9(8) . . . . ?
O31 C34 C35 C36 -176.9(8) . . . . ?
C33 C34 C35 C36 0.6(12) . . . . ?
C32 C31 C36 C35 -2.5(12) . . . . ?
S5 C31 C36 C35 176.3(6) . . . . ?
O35 C35 C36 C31 -172.8(8) . . . . ?
C34 C35 C36 C31 1.7(13) . . . . ?
O31 C37 C38 O32 -70.3(8) . . . . ?
O12 C19 C110 O13 -59.1(7) . . . . ?
O13 C111 C112 O14 -77.2(8) . . . . ?
O14 C113 C114 O15 -73.7(7) . . . . ?
C211 O213 C210 C29 58(4) . . . . ?
O22 C29 C210 O213 -6(5) . . . . ?
C211 O223 C220 C229 68(2) . . . . ?
O223 C220 C229 O22 -90(2) . . . . ?
C210 O213 C211 C212 130(2) . . . . ?
C220 O223 C211 C212 151.6(13) . . . . ?
O213 C211 C212 O24 154.4(12) . . . . ?
O223 C211 C212 O24 -177.3(11) . . . . ?
O24 C213 C214 O25 67.2(9) . . . . ?
O32 C39 C310 O33 -69.9(9) . . . . ?
C36 C35 O35 C324 -64(2) . . . . ?
C34 C35 O35 C324 121(2) . . . . ?
C36 C35 O35 C314 -134.8(17) . . . . ?
C34 C35 O35 C314 50.7(19) . . . . ?
O33 C311 C312 O34 -60(3) . . . . ?
O33 C321 C322 O34 73(2) . . . . ?
C35 O35 C314 C313 -161.4(18) . . . . ?
O34 C313 C314 O35 -154(2) . . . . ?
C35 O35 C324 C323 -145(2) . . . . ?
O34 C323 C324 O35 78(4) . . . . ?
C13 C14 O11 C17 -22.9(8) . . . . ?
C15 C14 O11 C17 157.8(5) . . . . ?
C18 C17 O11 C14 -170.2(5) . . . . ?
C110 C19 O12 C18 171.2(5) . . . . ?
C17 C18 O12 C19 -169.2(5) . . . . ?
C112 C111 O13 C110 -173.4(5) . . . . ?
C19 C110 O13 C111 -68.9(7) . . . . ?
C114 C113 O14 C112 -109.5(6) . . . . ?
C111 C112 O14 C113 84.7(7) . . . . ?
C16 C15 O15 C114 116.1(6) . . . . ?
C14 C15 O15 C114 -66.1(7) . . . . ?
C113 C114 O15 C15 -164.0(5) . . . . ?
C23 C24 O21 C27 -12.8(9) . . . . ?
C25 C24 O21 C27 166.9(5) . . . . ?
C28 C27 O21 C24 -178.9(5) . . . . ?
C27 C28 O22 C229 -168.4(8) . . . . ?
C27 C28 O22 C29 -179.4(13) . . . . ?
C220 C229 O22 C28 149.1(12) . . . . ?
C210 C29 O22 C28 92(3) . . . . ?
C211 C212 O24 C213 76.2(12) . . . . ?
C214 C213 O24 C212 -127.9(8) . . . . ?
C26 C25 O25 C214 -7.5(10) . . . . ?
C24 C25 O25 C214 173.0(6) . . . . ?
C213 C214 O25 C25 175.2(7) . . . . ?
C33 C34 O31 C37 5.4(11) . . . . ?
C35 C34 O31 C37 -177.3(7) . . . . ?
C38 C37 O31 C34 -176.8(7) . . . . ?
C37 C38 O32 C39 174.1(6) . . . . ?
C310 C39 O32 C38 -84.9(8) . . . . ?
C39 C310 O33 C311 -175.9(13) . . . . ?
C39 C310 O33 C321 159.6(10) . . . . ?
C312 C311 O33 C310 -102(2) . . . . ?
C322 C321 O33 C310 -170.8(11) . . . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.126

