# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2082259'
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-08-16 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            'I Na7 O15 S3'
_chemical_formula_weight         624.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   6.839(3)
_cell_length_b                   10.851(5)
_cell_length_c                   18.519(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1374.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3679
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.15

_exptl_crystal_description       bulk
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28116
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2828
_reflns_number_gt                2275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0159P)²+15.1851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2828
_refine_ls_number_parameters     236
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.096
_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
I001 I 0.92863(10) 0.50283(11) 0.57712(4) 0.0082(2) Uani 1 1 d . U . . .
S002 S 0.7470(7) 0.2488(4) 0.8350(2) 0.0074(9) Uani 1 1 d . U . . .
S003 S 0.2459(4) 0.5003(4) 0.91422(15) 0.0079(6) Uani 1 1 d . U . . .
S004 S 0.2618(7) 0.2765(4) 0.6642(2) 0.0083(9) Uani 1 1 d . U . . .
Na05 Na 0.4840(10) 0.2208(5) 0.9917(4) 0.0082(16) Uani 1 1 d . U . . .
Na06 Na 1.0022(7) 0.0148(6) 0.7354(3) 0.0112(11) Uani 1 1 d . U . . .
Na07 Na 0.7605(11) 0.2752(6) 0.6698(4) 0.0165(16) Uani 1 1 d . U . . .
Na08 Na 0.5052(7) 0.5214(5) 0.7423(3) 0.0139(13) Uani 1 1 d . U . . .
Na09 Na 0.5155(11) 0.2795(6) 0.5064(4) 0.0108(17) Uani 1 1 d . U . . .
Na0A Na -0.2701(7) 0.5252(5) 0.9081(3) 0.0129(13) Uani 1 1 d . U . . .
Na0B Na 0.2410(9) 0.2538(5) 0.8339(3) 0.0071(13) Uani 1 1 d . U . . .
O00C O 0.0917(15) 0.3487(9) 0.6899(5) 0.012(2) Uani 1 1 d . U . . .
O00D O 0.4037(14) 0.5826(8) 0.9357(5) 0.011(2) Uani 1 1 d . U . . .
O00E O 0.7483(17) 0.3772(9) 0.8086(5) 0.012(2) Uani 1 1 d . U . . .
O00F O 0.0579(14) 0.5657(8) 0.9204(5) 0.013(2) Uani 1 1 d . U . . .
O00G O 0.9111(14) 0.2331(8) 0.8864(5) 0.009(2) Uani 1 1 d . U . . .
O00H O 0.8012(13) 0.5397(8) 0.6594(5) 0.008(2) Uani 1 1 d . U . . .
O00I O 0.4437(15) 0.3415(9) 0.6833(5) 0.014(2) Uani 1 1 d . U . . .
O00J O 0.7743(14) 0.1633(8) 0.7733(5) 0.010(2) Uani 1 1 d . U . . .
O00K O 0.5592(15) 0.2208(9) 0.8702(5) 0.012(2) Uani 1 1 d . U . . .
O00L O 0.2495(13) 0.2612(8) 0.5861(5) 0.0070(19) Uani 1 1 d . U . . .
O00M O 0.2489(15) 0.3887(8) 0.9582(5) 0.010(2) Uani 1 1 d . U . . .
O00N O 0.2625(17) 0.1541(9) 0.7001(5) 0.011(2) Uani 1 1 d . U . . .
O00O O 0.8070(14) 0.3608(9) 0.5557(5) 0.012(2) Uani 1 1 d . U . . .
O00P O 0.2757(14) 0.4659(8) 0.8373(5) 0.012(2) Uani 1 1 d . U . . .
O00Q O 0.8057(14) 0.6037(9) 0.5153(5) 0.008(2) Uani 1 1 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
I001 O00Q 1.793(9) . ?
I001 O00O 1.796(10) . ?
I001 O00H 1.800(9) . ?
I001 Na07 3.220(7) . ?
I001 Na0A 3.326(5) 2_564 ?
I001 Na0B 3.388(6) 3_656 ?
I001 Na05 3.443(6) 2_664 ?
I001 Na09 3.483(6) 4_556 ?
I001 Na06 3.507(5) 3_756 ?
S002 O00K 1.472(11) . ?
S002 O00E 1.477(11) . ?
S002 O00G 1.482(10) . ?
S002 O00J 1.483(10) . ?
S002 Na07 3.073(8) . ?
S002 Na0A 3.293(7) 1_655 ?
S002 Na08 3.333(7) 3_646 ?
S002 Na0B 3.379(9) 1_655 ?
S003 O00D 1.456(10) . ?
S003 O00M 1.460(10) . ?
S003 O00F 1.473(10) . ?
S003 O00P 1.487(9) . ?
S003 Na0B 3.062(7) . ?
S003 Na06 3.252(6) 3_656 ?
S003 Na0A 3.323(6) 1_655 ?
S003 Na07 3.364(8) 3_656 ?
S004 O00L 1.458(10) . ?
S004 O00I 1.474(11) . ?
S004 O00C 1.481(11) . ?
S004 O00N 1.486(11) . ?
S004 Na0A 3.038(7) 3_546 ?
S004 Na0B 3.155(8) . ?
Na05 O00K 2.308(12) . ?
Na05 O00M 2.357(12) 4_557 ?
Na05 O00Q 2.358(12) 3_646 ?
Na05 O00G 2.366(11) 4_457 ?
Na05 O00Q 2.426(11) 2_665 ?
Na05 O00M 2.508(11) . ?
Na05 Na0B 3.381(9) . ?
Na05 Na05 3.491(3) 4_557 ?
Na05 Na05 3.491(3) 4_457 ?
Na05 Na0A 3.686(9) 4_557 ?
Na05 Na0B 3.688(10) 4_557 ?
Na06 O00J 2.349(11) . ?
Na06 O00C 2.361(11) 3_646 ?
Na06 O00H 2.383(10) 3_746 ?
Na06 O00P 2.388(10) 3_646 ?
Na06 O00E 2.409(12) 3_746 ?
Na06 O00N 2.425(12) 1_655 ?
Na06 O00F 2.966(11) 3_646 ?
Na06 Na0A 3.230(7) 3_646 ?
Na06 Na08 3.395(7) 3_746 ?
Na06 Na07 3.491(9) . ?
Na06 Na08 3.495(7) 3_646 ?
Na07 O00J 2.271(11) . ?
Na07 O00I 2.297(13) . ?
Na07 O00O 2.331(12) . ?
Na07 O00C 2.430(13) 1_655 ?
Na07 O00E 2.799(12) . ?
Na07 O00H 2.890(11) . ?
Na07 Na09 3.460(10) . ?
Na07 Na08 3.463(9) . ?
Na08 O00I 2.276(11) . ?
Na08 O00N 2.394(12) 3_656 ?
Na08 O00P 2.433(10) . ?
Na08 O00J 2.471(11) 3_656 ?
Na08 O00H 2.548(10) . ?
Na08 O00E 2.592(12) . ?
Na08 Na0B 3.370(8) 3_656 ?
Na08 Na0A 3.434(7) 1_655 ?
Na09 O00L 2.351(11) . ?
Na09 O00O 2.363(12) . ?
Na09 O00F 2.368(12) 2_564 ?
Na09 O00O 2.381(12) 4_456 ?
Na09 O00L 2.386(11) 4_556 ?
Na09 O00D 2.453(11) 3_646 ?
Na09 Na0A 3.292(8) 2_564 ?
Na09 Na09 3.487(3) 4_556 ?
Na09 Na09 3.487(3) 4_456 ?
Na09 Na0A 3.596(8) 3_546 ?
Na0A O00F 2.297(11) . ?
Na0A O00D 2.372(11) 1_455 ?
Na0A O00Q 2.441(11) 2_565 ?
Na0A O00N 2.445(11) 3_556 ?
Na0A O00E 2.448(11) 1_455 ?
Na0A O00L 2.567(10) 3_556 ?
Na0A O00O 3.010(11) 2_565 ?
Na0B O00K 2.306(12) . ?
Na0B O00P 2.314(10) . ?
Na0B O00H 2.344(10) 3_646 ?
Na0B O00G 2.467(12) 1_455 ?
Na0B O00N 2.706(12) . ?
Na0B O00M 2.729(11) . ?

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
O00Q I001 O00O 99.5(5) . . ?
O00Q I001 O00H 100.2(4) . . ?
O00O I001 O00H 98.8(4) . . ?
O00Q I001 Na07 129.9(3) . . ?
O00O I001 Na07 45.1(3) . . ?
O00H I001 Na07 63.0(3) . . ?
O00Q I001 Na0A 45.8(3) . 2_564 ?
O00O I001 Na0A 64.0(3) . 2_564 ?
O00H I001 Na0A 131.2(3) . 2_564 ?
Na07 I001 Na0A 108.38(16) . 2_564 ?
O00Q I001 Na0B 70.1(3) . 3_656 ?
O00O I001 Na0B 129.7(3) . 3_656 ?
O00H I001 Na0B 40.9(3) . 3_656 ?
Na07 I001 Na0B 103.58(14) . 3_656 ?
Na0A I001 Na0B 114.82(14) 2_564 3_656 ?
O00Q I001 Na05 42.0(3) . 2_664 ?
O00O I001 Na05 136.6(3) . 2_664 ?
O00H I001 Na05 106.2(3) . 2_664 ?
Na07 I001 Na05 167.18(17) . 2_664 ?
Na0A I001 Na05 72.77(15) 2_564 2_664 ?
Na0B I001 Na05 65.36(16) 3_656 2_664 ?
O00Q I001 Na09 109.5(3) . 4_556 ?
O00O I001 Na09 39.3(3) . 4_556 ?
O00H I001 Na09 130.8(3) . 4_556 ?
Na07 I001 Na09 67.86(18) . 4_556 ?
Na0A I001 Na09 63.72(15) 2_564 4_556 ?
Na0B I001 Na09 168.95(17) 3_656 4_556 ?
Na05 I001 Na09 122.16(11) 2_664 4_556 ?
O00Q I001 Na06 132.3(3) . 3_756 ?
O00O I001 Na06 108.3(3) . 3_756 ?
O00H I001 Na06 38.7(3) . 3_756 ?
Na07 I001 Na06 63.16(16) . 3_756 ?
Na0A I001 Na06 168.25(12) 2_564 3_756 ?
Na0B I001 Na06 62.27(15) 3_656 3_756 ?
Na05 I001 Na06 113.55(16) 2_664 3_756 ?
Na09 I001 Na06 116.70(16) 4_556 3_756 ?
O00K S002 O00E 110.3(7) . . ?
O00K S002 O00G 110.6(6) . . ?
O00E S002 O00G 108.4(6) . . ?
O00K S002 O00J 108.8(6) . . ?
O00E S002 O00J 109.6(6) . . ?
O00G S002 O00J 109.1(6) . . ?
O00K S002 Na07 119.1(5) . . ?
O00E S002 Na07 65.3(4) . . ?
O00G S002 Na07 128.9(5) . . ?
O00J S002 Na07 44.6(4) . . ?
O00K S002 Na0A 88.5(4) . 1_655 ?
O00E S002 Na0A 43.7(4) . 1_655 ?
O00G S002 Na0A 82.3(4) . 1_655 ?
O00J S002 Na0A 153.0(4) . 1_655 ?
Na07 S002 Na0A 109.0(2) . 1_655 ?
O00K S002 Na08 65.6(4) . 3_646 ?
O00E S002 Na08 124.0(5) . 3_646 ?
O00G S002 Na08 125.7(4) . 3_646 ?
O00J S002 Na08 43.2(4) . 3_646 ?
Na07 S002 Na08 69.96(18) . 3_646 ?
Na0A S002 Na08 146.3(2) 1_655 3_646 ?
O00K S002 Na0B 151.4(4) . 1_655 ?
O00E S002 Na0B 88.7(5) . 1_655 ?
O00G S002 Na0B 41.3(4) . 1_655 ?
O00J S002 Na0B 83.1(4) . 1_655 ?
Na07 S002 Na0B 87.8(2) . 1_655 ?
Na0A S002 Na0B 91.34(18) 1_655 1_655 ?
Na08 S002 Na0B 121.78(19) 3_646 1_655 ?
O00D S003 O00M 110.2(6) . . ?
O00D S003 O00F 109.3(6) . . ?
O00M S003 O00F 111.6(6) . . ?
O00D S003 O00P 108.4(5) . . ?
O00M S003 O00P 108.9(6) . . ?
O00F S003 O00P 108.4(6) . . ?
O00D S003 Na0B 132.6(4) . . ?
O00M S003 Na0B 63.0(4) . . ?
O00F S003 Na0B 116.7(4) . . ?
O00P S003 Na0B 46.8(4) . . ?
O00D S003 Na06 126.2(4) . 3_656 ?
O00M S003 Na06 121.5(4) . 3_656 ?
O00F S003 Na06 65.7(4) . 3_656 ?
O00P S003 Na06 42.9(4) . 3_656 ?
Na0B S003 Na06 67.81(17) . 3_656 ?
O00D S003 Na0A 38.9(4) . 1_655 ?
O00M S003 Na0A 94.2(4) . 1_655 ?
O00F S003 Na0A 146.4(4) . 1_655 ?
O00P S003 Na0A 81.5(4) . 1_655 ?
Na0B S003 Na0A 93.75(18) . 1_655 ?
Na06 S003 Na0A 119.13(15) 3_656 1_655 ?
O00D S003 Na07 66.0(4) . 3_656 ?
O00M S003 Na07 173.7(4) . 3_656 ?
O00F S003 Na07 66.3(4) . 3_656 ?
O00P S003 Na07 77.4(4) . 3_656 ?
Na0B S003 Na07 123.34(15) . 3_656 ?
Na06 S003 Na07 63.66(18) 3_656 3_656 ?
Na0A S003 Na07 85.72(19) 1_655 3_656 ?
O00L S004 O00I 110.0(6) . . ?
O00L S004 O00C 109.5(6) . . ?
O00I S004 O00C 109.4(6) . . ?
O00L S004 O00N 110.1(6) . . ?
O00I S004 O00N 108.5(6) . . ?
O00C S004 O00N 109.3(6) . . ?
O00L S004 Na0A 57.5(4) . 3_546 ?
O00I S004 Na0A 121.3(5) . 3_546 ?
O00C S004 Na0A 129.1(5) . 3_546 ?
O00N S004 Na0A 52.8(4) . 3_546 ?
O00L S004 Na0B 167.5(4) . . ?
O00I S004 Na0B 80.6(4) . . ?
O00C S004 Na0B 71.7(4) . . ?
O00N S004 Na0B 58.9(4) . . ?
Na0A S004 Na0B 111.69(19) 3_546 . ?
O00K Na05 O00M 102.3(4) . 4_557 ?
O00K Na05 O00Q 97.7(4) . 3_646 ?
O00M Na05 O00Q 113.3(4) 4_557 3_646 ?
O00K Na05 O00G 167.8(5) . 4_457 ?
O00M Na05 O00G 83.8(4) 4_557 4_457 ?
O00Q Na05 O00G 89.4(4) 3_646 4_457 ?
O00K Na05 O00Q 92.5(4) . 2_665 ?
O00M Na05 O00Q 82.5(4) 4_557 2_665 ?
O00Q Na05 O00Q 158.6(4) 3_646 2_665 ?
O00G Na05 O00Q 77.7(4) 4_457 2_665 ?
O00K Na05 O00M 84.4(4) . . ?
O00M Na05 O00M 163.0(4) 4_557 . ?
O00Q Na05 O00M 80.7(4) 3_646 . ?
O00G Na05 O00M 87.0(4) 4_457 . ?
O00Q Na05 O00M 81.6(4) 2_665 . ?
O00K Na05 Na0B 42.8(3) . . ?
O00M Na05 Na0B 140.5(3) 4_557 . ?
O00Q Na05 Na0B 66.2(3) 3_646 . ?
O00G Na05 Na0B 134.4(4) 4_457 . ?
O00Q Na05 Na0B 111.4(3) 2_665 . ?
O00M Na05 Na0B 52.7(3) . . ?
O00K Na05 I001 114.2(3) . 2_665 ?
O00M Na05 I001 97.2(3) 4_557 2_665 ?
O00Q Na05 I001 129.8(3) 3_646 2_665 ?
O00G Na05 I001 54.1(2) 4_457 2_665 ?
O00Q Na05 I001 29.6(2) 2_665 2_665 ?
O00M Na05 I001 65.9(3) . 2_665 ?
Na0B Na05 I001 113.0(2) . 2_665 ?
O00K Na05 Na05 82.4(3) . 4_557 ?
O00M Na05 Na05 45.9(3) 4_557 4_557 ?
O00Q Na05 Na05 157.8(4) 3_646 4_557 ?
O00G Na05 Na05 94.8(4) 4_457 4_557 ?
O00Q Na05 Na05 42.4(3) 2_665 4_557 ?
O00M Na05 Na05 121.2(4) . 4_557 ?
Na0B Na05 Na05 122.6(3) . 4_557 ?
I001 Na05 Na05 68.4(2) 2_665 4_557 ?
O00K Na05 Na05 107.7(4) . 4_457 ?
O00M Na05 Na05 144.0(4) 4_557 4_457 ?
O00Q Na05 Na05 43.9(3) 3_646 4_457 ?
O00G Na05 Na05 70.8(3) 4_457 4_457 ?
O00Q Na05 Na05 115.0(4) 2_665 4_457 ?
O00M Na05 Na05 42.4(3) . 4_457 ?
Na0B Na05 Na05 64.9(2) . 4_457 ?
I001 Na05 Na05 88.4(2) 2_665 4_457 ?
Na05 Na05 Na05 156.7(4) 4_557 4_457 ?
O00K Na05 Na0A 126.6(3) . 4_557 ?
O00M Na05 Na0A 78.4(3) 4_557 4_557 ?
O00Q Na05 Na0A 40.6(3) 3_646 4_557 ?
O00G Na05 Na0A 64.7(3) 4_457 4_557 ?
O00Q Na05 Na0A 139.2(3) 2_665 4_557 ?
O00M Na05 Na0A 110.4(3) . 4_557 ?
Na0B Na05 Na0A 106.3(2) . 4_557 ?
I001 Na05 Na0A 118.8(2) 2_665 4_557 ?
Na05 Na05 Na0A 123.3(3) 4_557 4_557 ?
Na05 Na05 Na0A 68.0(2) 4_457 4_557 ?
O00K Na05 Na0B 138.4(4) . 4_557 ?
O00M Na05 Na0B 47.6(3) 4_557 4_557 ?
O00Q Na05 Na0B 119.3(3) 3_646 4_557 ?
O00G Na05 Na0B 41.3(3) 4_457 4_557 ?
O00Q Na05 Na0B 60.1(3) 2_665 4_557 ?
O00M Na05 Na0B 117.9(3) . 4_557 ?
Na0B Na05 Na0B 169.59(19) . 4_557 ?
I001 Na05 Na0B 56.60(13) 2_665 4_557 ?
Na05 Na05 Na0B 56.1(2) 4_557 4_557 ?
Na05 Na05 Na0B 112.1(3) 4_457 4_557 ?
Na0A Na05 Na0B 80.67(19) 4_557 4_557 ?
O00J Na06 O00C 99.7(4) . 3_646 ?
O00J Na06 O00H 93.0(4) . 3_746 ?
O00C Na06 O00H 76.2(3) 3_646 3_746 ?
O00J Na06 O00P 78.1(3) . 3_646 ?
O00C Na06 O00P 86.8(4) 3_646 3_646 ?
O00H Na06 O00P 159.2(4) 3_746 3_646 ?
O00J Na06 O00E 174.9(4) . 3_746 ?
O00C Na06 O00E 85.3(4) 3_646 3_746 ?
O00H Na06 O00E 87.0(4) 3_746 3_746 ?
O00P Na06 O00E 103.6(4) 3_646 3_746 ?
O00J Na06 O00N 98.0(4) . 1_655 ?
O00C Na06 O00N 146.4(4) 3_646 1_655 ?
O00H Na06 O00N 74.6(4) 3_746 1_655 ?
O00P Na06 O00N 124.8(4) 3_646 1_655 ?
O00E Na06 O00N 77.0(3) 3_746 1_655 ?
O00J Na06 O00F 94.1(3) . 3_646 ?
O00C Na06 O00F 132.4(4) 3_646 3_646 ?
O00H Na06 O00F 148.5(4) 3_746 3_646 ?
O00P Na06 O00F 51.9(3) 3_646 3_646 ?
O00E Na06 O00F 83.4(3) 3_746 3_646 ?
O00N Na06 O00F 74.0(3) 1_655 3_646 ?
O00J Na06 Na0A 126.8(3) . 3_646 ?
O00C Na06 Na0A 131.5(3) 3_646 3_646 ?
O00H Na06 Na0A 110.4(3) 3_746 3_646 ?
O00P Na06 Na0A 89.8(3) 3_646 3_646 ?
O00E Na06 Na0A 48.8(3) 3_746 3_646 ?
O00N Na06 Na0A 48.7(3) 1_655 3_646 ?
O00F Na06 Na0A 43.3(2) 3_646 3_646 ?
O00J Na06 S003 86.7(3) . 3_646 ?
O00C Na06 S003 108.7(3) 3_646 3_646 ?
O00H Na06 S003 175.1(3) 3_746 3_646 ?
O00P Na06 S003 25.1(2) 3_646 3_646 ?
O00E Na06 S003 93.0(3) 3_746 3_646 ?
O00N Na06 S003 100.6(3) 1_655 3_646 ?
O00F Na06 S003 26.90(19) 3_646 3_646 ?
Na0A Na06 S003 66.22(14) 3_646 3_646 ?
O00J Na06 Na08 127.4(3) . 3_746 ?
O00C Na06 Na08 102.4(3) 3_646 3_746 ?
O00H Na06 Na08 48.6(2) 3_746 3_746 ?
O00P Na06 Na08 149.7(3) 3_646 3_746 ?
O00E Na06 Na08 49.6(3) 3_746 3_746 ?
O00N Na06 Na08 44.8(3) 1_655 3_746 ?
O00F Na06 Na08 104.6(2) 3_646 3_746 ?
Na0A Na06 Na08 62.38(15) 3_646 3_746 ?
S003 Na06 Na08 128.49(18) 3_646 3_746 ?
O00J Na06 Na07 40.1(3) . . ?
O00C Na06 Na07 133.9(3) 3_646 . ?
O00H Na06 Na07 117.4(3) 3_746 . ?
O00P Na06 Na07 66.9(3) 3_646 . ?
O00E Na06 Na07 136.0(3) 3_746 . ?
O00N Na06 Na07 75.5(3) 1_655 . ?
O00F Na06 Na07 56.3(2) 3_646 . ?
Na0A Na06 Na07 87.37(19) 3_646 . ?
S003 Na06 Na07 59.73(16) 3_646 . ?
Na08 Na06 Na07 119.7(2) 3_746 . ?
O00J Na06 Na08 44.9(3) . 3_646 ?
O00C Na06 Na08 71.1(3) 3_646 3_646 ?
O00H Na06 Na08 117.5(3) 3_746 3_646 ?
O00P Na06 Na08 44.0(2) 3_646 3_646 ?
O00E Na06 Na08 139.1(4) 3_746 3_646 ?
O00N Na06 Na08 138.4(4) 1_655 3_646 ?
O00F Na06 Na08 88.5(2) 3_646 3_646 ?
Na0A Na06 Na08 131.28(19) 3_646 3_646 ?
S003 Na06 Na08 65.40(13) 3_646 3_646 ?
Na08 Na06 Na08 166.0(2) 3_746 3_646 ?
Na07 Na06 Na08 63.54(18) . 3_646 ?
O00J Na07 O00I 96.6(4) . . ?
O00J Na07 O00O 166.6(5) . . ?
O00I Na07 O00O 95.9(4) . . ?
O00J Na07 O00C 90.4(4) . 1_655 ?
O00I Na07 O00C 139.5(4) . 1_655 ?
O00O Na07 O00C 83.2(4) . 1_655 ?
O00J Na07 O00E 55.8(3) . . ?
O00I Na07 O00E 75.4(4) . . ?
O00O Na07 O00E 132.8(4) . . ?
O00C Na07 O00E 76.0(4) 1_655 . ?
O00J Na07 O00H 125.7(4) . . ?
O00I Na07 O00H 77.7(4) . . ?
O00O Na07 O00H 62.0(3) . . ?
O00C Na07 O00H 66.1(3) 1_655 . ?
O00E Na07 O00H 70.8(3) . . ?
O00J Na07 S002 27.3(3) . . ?
O00I Na07 S002 83.8(3) . . ?
O00O Na07 S002 160.7(4) . . ?
O00C Na07 S002 84.6(3) 1_655 . ?
O00E Na07 S002 28.7(2) . . ?
O00H Na07 S002 99.3(3) . . ?
O00J Na07 I001 147.7(4) . . ?
O00I Na07 I001 98.9(3) . . ?
O00O Na07 I001 33.1(3) . . ?
O00C Na07 I001 59.8(3) 1_655 . ?
O00E Na07 I001 101.3(3) . . ?
O00H Na07 I001 33.72(19) . . ?
S002 Na07 I001 127.8(2) . . ?
O00J Na07 S003 85.2(3) . 3_646 ?
O00I Na07 S003 108.4(3) . 3_646 ?
O00O Na07 S003 86.3(3) . 3_646 ?
O00C Na07 S003 112.0(3) 1_655 3_646 ?
O00E Na07 S003 140.8(3) . 3_646 ?
O00H Na07 S003 148.3(3) . 3_646 ?
S002 Na07 S003 112.2(2) . 3_646 ?
I001 Na07 S003 116.0(2) . 3_646 ?
O00J Na07 Na09 140.0(4) . . ?
O00I Na07 Na09 68.5(3) . . ?
O00O Na07 Na09 42.9(3) . . ?
O00C Na07 Na09 125.5(4) 1_655 . ?
O00E Na07 Na09 141.6(3) . . ?
O00H Na07 Na09 88.6(3) . . ?
S002 Na07 Na09 149.0(3) . . ?
I001 Na07 Na09 72.31(18) . . ?
S003 Na07 Na09 66.47(17) 3_646 . ?
O00J Na07 Na08 96.1(3) . . ?
O00I Na07 Na08 40.6(3) . . ?
O00O Na07 Na08 96.5(3) . . ?
O00C Na07 Na08 99.1(3) 1_655 . ?
O00E Na07 Na08 47.5(3) . . ?
O00H Na07 Na08 46.2(2) . . ?
S002 Na07 Na08 70.79(18) . . ?
I001 Na07 Na08 78.16(17) . . ?
S003 Na07 Na08 149.0(3) 3_646 . ?
Na09 Na07 Na08 94.8(2) . . ?
O00J Na07 Na06 41.8(3) . . ?
O00I Na07 Na06 131.5(4) . . ?
O00O Na07 Na06 125.0(4) . . ?
O00C Na07 Na06 76.8(3) 1_655 . ?
O00E Na07 Na06 90.9(3) . . ?
O00H Na07 Na06 141.4(3) . . ?
S002 Na07 Na06 65.97(17) . . ?
I001 Na07 Na06 129.6(2) . . ?
S003 Na07 Na06 56.61(15) 3_646 . ?
Na09 Na07 Na06 123.0(2) . . ?
Na08 Na07 Na06 136.8(2) . . ?
O00I Na08 O00N 148.4(5) . 3_656 ?
O00I Na08 O00P 90.9(4) . . ?
O00N Na08 O00P 104.8(4) 3_656 . ?
O00I Na08 O00J 109.6(4) . 3_656 ?
O00N Na08 O00J 101.0(4) 3_656 3_656 ?
O00P Na08 O00J 74.9(3) . 3_656 ?
O00I Na08 O00H 85.7(4) . . ?
O00N Na08 O00H 72.2(4) 3_656 . ?
O00P Na08 O00H 165.3(4) . . ?
O00J Na08 O00H 119.7(4) 3_656 . ?
O00I Na08 O00E 80.1(4) . . ?
O00N Na08 O00E 74.1(3) 3_656 . ?
O00P Na08 O00E 85.5(4) . . ?
O00J Na08 O00E 158.1(4) 3_656 . ?
O00H Na08 O00E 79.8(3) . . ?
O00I Na08 S002 109.5(3) . 3_656 ?
O00N Na08 S002 95.1(3) 3_656 3_656 ?
O00P Na08 S002 99.2(3) . 3_656 ?
O00J Na08 S002 24.3(2) 3_656 3_656 ?
O00H Na08 S002 95.4(3) . 3_656 ?
O00E Na08 S002 169.1(3) . 3_656 ?
O00I Na08 Na0B 122.4(3) . 3_656 ?
O00N Na08 Na0B 52.8(3) 3_656 3_656 ?
O00P Na08 Na0B 145.1(3) . 3_656 ?
O00J Na08 Na0B 83.3(3) 3_656 3_656 ?
O00H Na08 Na0B 44.0(2) . 3_656 ?
O00E Na08 Na0B 108.6(3) . 3_656 ?
S002 Na08 Na0B 62.17(18) 3_656 3_656 ?
O00I Na08 Na06 102.9(3) . 3_756 ?
O00N Na08 Na06 45.6(3) 3_656 3_756 ?
O00P Na08 Na06 123.2(3) . 3_756 ?
O00J Na08 Na06 142.7(3) 3_656 3_756 ?
O00H Na08 Na06 44.5(2) . 3_756 ?
O00E Na08 Na06 45.0(3) . 3_756 ?
S002 Na08 Na06 125.6(2) 3_656 3_756 ?
Na0B Na08 Na06 63.63(18) 3_656 3_756 ?
O00I Na08 Na0A 121.5(3) . 1_655 ?
O00N Na08 Na0A 45.4(3) 3_656 1_655 ?
O00P Na08 Na0A 69.2(3) . 1_655 ?
O00J Na08 Na0A 116.3(3) 3_656 1_655 ?
O00H Na08 Na0A 100.5(3) . 1_655 ?
O00E Na08 Na0A 45.3(2) . 1_655 ?
S002 Na08 Na0A 127.4(2) 3_656 1_655 ?
Na0B Na08 Na0A 97.8(2) 3_656 1_655 ?
Na06 Na08 Na0A 56.45(14) 3_756 1_655 ?
O00I Na08 Na07 41.0(3) . . ?
O00N Na08 Na07 107.6(3) 3_656 . ?
O00P Na08 Na07 114.5(3) . . ?
O00J Na08 Na07 145.6(3) 3_656 . ?
O00H Na08 Na07 55.0(2) . . ?
O00E Na08 Na07 52.7(3) . . ?
S002 Na08 Na07 131.7(2) 3_656 . ?
Na0B Na08 Na07 98.93(18) 3_656 . ?
Na06 Na08 Na07 61.99(19) 3_756 . ?
Na0A Na08 Na07 97.5(2) 1_655 . ?
O00I Na08 Na06 81.7(3) . 3_656 ?
O00N Na08 Na06 128.2(3) 3_656 3_656 ?
O00P Na08 Na06 43.0(2) . 3_656 ?
O00J Na08 Na06 42.2(3) 3_656 3_656 ?
O00H Na08 Na06 149.5(3) . 3_656 ?
O00E Na08 Na06 124.6(3) . 3_656 ?
S002 Na08 Na06 63.41(16) 3_656 3_656 ?
Na0B Na08 Na06 125.2(2) 3_656 3_656 ?
Na06 Na08 Na06 166.0(2) 3_756 3_656 ?
Na0A Na08 Na06 109.80(18) 1_655 3_656 ?
Na07 Na08 Na06 122.0(2) . 3_656 ?
O00L Na09 O00O 116.2(4) . . ?
O00L Na09 O00F 108.5(4) . 2_564 ?
O00O Na09 O00F 100.0(4) . 2_564 ?
O00L Na09 O00O 77.6(4) . 4_456 ?
O00O Na09 O00O 158.4(4) . 4_456 ?
O00F Na09 O00O 90.1(4) 2_564 4_456 ?
O00L Na09 O00L 162.6(3) . 4_556 ?
O00O Na09 O00L 77.3(4) . 4_556 ?
O00F Na09 O00L 77.9(4) 2_564 4_556 ?
O00O Na09 O00L 86.4(4) 4_456 4_556 ?
O00L Na09 O00D 80.0(4) . 3_646 ?
O00O Na09 O00D 88.1(4) . 3_646 ?
O00F Na09 O00D 163.5(4) 2_564 3_646 ?
O00O Na09 O00D 77.8(4) 4_456 3_646 ?
O00L Na09 O00D 90.1(4) 4_556 3_646 ?
O00L Na09 Na0A 144.2(3) . 2_564 ?
O00O Na09 Na0A 61.8(3) . 2_564 ?
O00F Na09 Na0A 44.3(3) 2_564 2_564 ?
O00O Na09 Na0A 117.5(4) 4_456 2_564 ?
O00L Na09 Na0A 50.8(3) 4_556 2_564 ?
O00D Na09 Na0A 133.1(4) 3_646 2_564 ?
O00L Na09 Na07 79.9(3) . . ?
O00O Na09 Na07 42.2(3) . . ?
O00F Na09 Na07 134.5(3) 2_564 . ?
O00O Na09 Na07 134.7(4) 4_456 . ?
O00L Na09 Na07 107.5(3) 4_556 . ?
O00D Na09 Na07 59.8(3) 3_646 . ?
Na0A Na09 Na07 103.7(2) 2_564 . ?
O00L Na09 I001 94.2(3) . 4_456 ?
O00O Na09 I001 130.1(3) . 4_456 ?
O00F Na09 I001 106.8(3) 2_564 4_456 ?
O00O Na09 I001 28.5(2) 4_456 4_456 ?
O00L Na09 I001 68.4(3) 4_556 4_456 ?
O00D Na09 I001 57.8(3) 3_646 4_456 ?
Na0A Na09 I001 114.3(2) 2_564 4_456 ?
Na07 Na09 I001 117.3(2) . 4_456 ?
O00L Na09 Na09 141.8(4) . 4_556 ?
O00O Na09 Na09 42.9(3) . 4_556 ?
O00F Na09 Na09 107.0(4) 2_564 4_556 ?
O00O Na09 Na09 115.9(4) 4_456 4_556 ?
O00L Na09 Na09 42.2(3) 4_556 4_556 ?
O00D Na09 Na09 69.5(3) 3_646 4_556 ?
Na0A Na09 Na09 64.0(2) 2_564 4_556 ?
Na07 Na09 Na09 65.3(2) . 4_556 ?
I001 Na09 Na09 88.6(2) 4_456 4_556 ?
O00L Na09 Na09 43.0(3) . 4_456 ?
O00O Na09 Na09 157.2(4) . 4_456 ?
O00F Na09 Na09 82.9(3) 2_564 4_456 ?
O00O Na09 Na09 42.5(3) 4_456 4_456 ?
O00L Na09 Na09 125.1(4) 4_556 4_456 ?
O00D Na09 Na09 95.2(4) 3_646 4_456 ?
Na0A Na09 Na09 126.8(3) 2_564 4_456 ?
Na07 Na09 Na09 122.2(3) . 4_456 ?
I001 Na09 Na09 69.0(2) 4_456 4_456 ?
Na09 Na09 Na09 157.4(4) 4_556 4_456 ?
O00L Na09 Na0A 45.4(2) . 3_546 ?
O00O Na09 Na0A 120.7(4) . 3_546 ?
O00F Na09 Na0A 137.8(4) 2_564 3_546 ?
O00O Na09 Na0A 56.1(3) 4_456 3_546 ?
O00L Na09 Na0A 119.1(3) 4_556 3_546 ?
O00D Na09 Na0A 41.0(3) 3_646 3_546 ?
Na0A Na09 Na0A 169.8(2) 2_564 3_546 ?
Na07 Na09 Na0A 80.3(2) . 3_546 ?
I001 Na09 Na0A 56.03(13) 4_456 3_546 ?
Na09 Na09 Na0A 110.3(3) 4_556 3_546 ?
Na09 Na09 Na0A 55.4(2) 4_456 3_546 ?
O00F Na0A O00D 147.9(4) . 1_455 ?
O00F Na0A O00Q 97.3(4) . 2_565 ?
O00D Na0A O00Q 83.2(4) 1_455 2_565 ?
O00F Na0A O00N 87.2(4) . 3_556 ?
O00D Na0A O00N 92.7(4) 1_455 3_556 ?
O00Q Na0A O00N 175.5(4) 2_565 3_556 ?
O00F Na0A O00E 98.6(4) . 1_455 ?
O00D Na0A O00E 112.5(4) 1_455 1_455 ?
O00Q Na0A O00E 104.0(4) 2_565 1_455 ?
O00N Na0A O00E 75.9(3) 3_556 1_455 ?
O00F Na0A O00L 75.6(3) . 3_556 ?
O00D Na0A O00L 77.3(3) 1_455 3_556 ?
O00Q Na0A O00L 122.9(4) 2_565 3_556 ?
O00N Na0A O00L 57.5(3) 3_556 3_556 ?
O00E Na0A O00L 133.1(4) 1_455 3_556 ?
O00F Na0A O00O 85.0(3) . 2_565 ?
O00D Na0A O00O 67.5(3) 1_455 2_565 ?
O00Q Na0A O00O 59.2(3) 2_565 2_565 ?
O00N Na0A O00O 120.7(4) 3_556 2_565 ?
O00E Na0A O00O 163.2(4) 1_455 2_565 ?
O00L Na0A O00O 63.7(3) 3_556 2_565 ?
O00F Na0A S004 81.6(3) . 3_556 ?
O00D Na0A S004 82.9(3) 1_455 3_556 ?
O00Q Na0A S004 151.0(3) 2_565 3_556 ?
O00N Na0A S004 28.9(3) 3_556 3_556 ?
O00E Na0A S004 104.8(3) 1_455 3_556 ?
O00L Na0A S004 28.6(2) 3_556 3_556 ?
O00O Na0A S004 91.9(3) 2_565 3_556 ?
O00F Na0A Na06 62.2(3) . 3_656 ?
O00D Na0A Na06 136.1(3) 1_455 3_656 ?
O00Q Na0A Na06 134.9(3) 2_565 3_656 ?
O00N Na0A Na06 48.2(3) 3_556 3_656 ?
O00E Na0A Na06 47.8(3) 1_455 3_656 ?
O00L Na0A Na06 92.2(3) 3_556 3_656 ?
O00O Na0A Na06 144.0(3) 2_565 3_656 ?
S004 Na0A Na06 70.01(18) 3_556 3_656 ?
O00F Na0A Na09 46.0(3) . 2_565 ?
O00D Na0A Na09 102.1(3) 1_455 2_565 ?
O00Q Na0A Na09 88.4(3) 2_565 2_565 ?
O00N Na0A Na09 94.2(3) 3_556 2_565 ?
O00E Na0A Na09 144.2(4) 1_455 2_565 ?
O00L Na0A Na09 46.0(2) 3_556 2_565 ?
O00O Na0A Na09 43.8(2) 2_565 2_565 ?
S004 Na0A Na09 69.88(18) 3_556 2_565 ?
Na06 Na0A Na09 100.2(2) 3_656 2_565 ?
O00F Na0A S002 100.4(3) . 1_455 ?
O00D Na0A S002 111.2(3) 1_455 1_455 ?
O00Q Na0A S002 79.4(3) 2_565 1_455 ?
O00N Na0A S002 100.5(3) 3_556 1_455 ?
O00E Na0A S002 24.6(2) 1_455 1_455 ?
O00L Na0A S002 157.5(3) 3_556 1_455 ?
O00O Na0A S002 138.7(3) 2_565 1_455 ?
S004 Na0A S002 129.45(18) 3_556 1_455 ?
Na06 Na0A S002 67.02(17) 3_656 1_455 ?
Na09 Na0A S002 142.7(2) 2_565 1_455 ?
O00F Na0A S003 170.0(3) . 1_455 ?
O00D Na0A S003 22.6(2) 1_455 1_455 ?
O00Q Na0A S003 80.0(3) 2_565 1_455 ?
O00N Na0A S003 95.5(3) 3_556 1_455 ?
O00E Na0A S003 91.3(3) 1_455 1_455 ?
O00L Na0A S003 97.7(3) 3_556 1_455 ?
O00O Na0A S003 85.4(2) 2_565 1_455 ?
S004 Na0A S003 96.11(18) 3_556 1_455 ?
Na06 Na0A S003 126.17(18) 3_656 1_455 ?
Na09 Na0A S003 124.1(2) 2_565 1_455 ?
S002 Na0A S003 88.59(17) 1_455 1_455 ?
O00K Na0B O00P 92.8(4) . . ?
O00K Na0B O00H 87.0(4) . 3_646 ?
O00P Na0B O00H 175.2(4) . 3_646 ?
O00K Na0B O00G 137.2(4) . 1_455 ?
O00P Na0B O00G 100.0(4) . 1_455 ?
O00H Na0B O00G 77.1(3) 3_646 1_455 ?
O00K Na0B O00N 98.8(4) . . ?
O00P Na0B O00N 114.6(4) . . ?
O00H Na0B O00N 70.1(3) 3_646 . ?
O00G Na0B O00N 112.0(4) 1_455 . ?
O00K Na0B O00M 79.5(4) . . ?
O00P Na0B O00M 56.0(3) . . ?
O00H Na0B O00M 119.3(4) 3_646 . ?
O00G Na0B O00M 74.6(3) 1_455 . ?
O00N Na0B O00M 170.2(4) . . ?
O00K Na0B S003 89.0(3) . . ?
O00P Na0B S003 28.0(2) . . ?
O00H Na0B S003 147.3(3) 3_646 . ?
O00G Na0B S003 84.1(3) 1_455 . ?
O00N Na0B S003 142.5(3) . . ?
O00M Na0B S003 28.5(2) . . ?
O00K Na0B S004 105.1(3) . . ?
O00P Na0B S004 86.8(3) . . ?
O00H Na0B S004 97.8(3) 3_646 . ?
O00G Na0B S004 116.2(3) 1_455 . ?
O00N Na0B S004 28.1(2) . . ?
O00M Na0B S004 142.9(3) . . ?
S003 Na0B S004 114.5(2) . . ?
O00K Na0B Na08 61.3(3) . 3_646 ?
O00P Na0B Na08 134.6(3) . 3_646 ?
O00H Na0B Na08 49.0(3) 3_646 3_646 ?
O00G Na0B Na08 124.6(3) 1_455 3_646 ?
O00N Na0B Na08 44.8(3) . 3_646 ?
O00M Na0B Na08 138.1(3) . 3_646 ?
S003 Na0B Na08 148.4(2) . 3_646 ?
S004 Na0B Na08 67.57(17) . 3_646 ?
O00K Na0B S002 160.0(3) . 1_455 ?
O00P Na0B S002 96.8(3) . 1_455 ?
O00H Na0B S002 82.0(3) 3_646 1_455 ?
O00G Na0B S002 23.3(2) 1_455 1_455 ?
O00N Na0B S002 93.1(3) . 1_455 ?
O00M Na0B S002 91.3(3) . 1_455 ?
S003 Na0B S002 91.27(19) . 1_455 ?
S004 Na0B S002 93.0(2) . 1_455 ?
Na08 Na0B S002 120.4(2) 3_646 1_455 ?
O00K Na0B Na05 42.9(3) . . ?
O00P Na0B Na05 91.8(3) . . ?
O00H Na0B Na05 84.8(3) 3_646 . ?
O00G Na0B Na05 95.7(3) 1_455 . ?
O00N Na0B Na05 136.2(3) . . ?
O00M Na0B Na05 47.0(2) . . ?
S003 Na0B Na05 70.54(17) . . ?
S004 Na0B Na05 147.9(3) . . ?
Na08 Na0B Na05 91.7(2) 3_646 . ?
S002 Na0B Na05 119.0(2) 1_455 . ?
O00K Na0B I001 93.2(3) . 3_646 ?
O00P Na0B I001 145.2(3) . 3_646 ?
O00H Na0B I001 30.2(2) 3_646 3_646 ?
O00G Na0B I001 54.7(2) 1_455 3_646 ?
O00N Na0B I001 98.2(3) . 3_646 ?
O00M Na0B I001 91.6(3) . 3_646 ?
S003 Na0B I001 118.0(2) . 3_646 ?
S004 Na0B I001 124.3(2) . 3_646 ?
Na08 Na0B I001 77.22(16) 3_646 3_646 ?
S002 Na0B I001 69.01(14) 1_455 3_646 ?
Na05 Na0B I001 70.29(16) . 3_646 ?
S004 O00C Na06 143.7(6) . 3_656 ?
S004 O00C Na07 120.6(6) . 1_455 ?
Na06 O00C Na07 95.0(4) 3_656 1_455 ?
S003 O00D Na0A 118.5(5) . 1_655 ?
S003 O00D Na09 145.1(6) . 3_656 ?
Na0A O00D Na09 96.4(4) 1_655 3_656 ?
S002 O00E Na06 134.5(7) . 3_756 ?
S002 O00E Na0A 111.7(6) . 1_655 ?
Na06 O00E Na0A 83.4(4) 3_756 1_655 ?
S002 O00E Na08 136.3(7) . . ?
Na06 O00E Na08 85.4(4) 3_756 . ?
Na0A O00E Na08 85.9(4) 1_655 . ?
S002 O00E Na07 86.0(5) . . ?
Na06 O00E Na07 85.0(4) 3_756 . ?
Na0A O00E Na07 162.2(5) 1_655 . ?
Na08 O00E Na07 79.8(3) . . ?
S003 O00F Na0A 138.8(6) . . ?
S003 O00F Na09 125.4(6) . 2_565 ?
Na0A O00F Na09 89.7(4) . 2_565 ?
S003 O00F Na06 87.4(4) . 3_656 ?
Na0A O00F Na06 74.5(3) . 3_656 ?
Na09 O00F Na06 139.2(4) 2_565 3_656 ?
S002 O00G Na05 138.5(6) . 4_557 ?
S002 O00G Na0B 115.4(5) . 1_655 ?
Na05 O00G Na0B 99.5(4) 4_557 1_655 ?
I001 O00H Na0B 108.9(4) . 3_656 ?
I001 O00H Na06 113.2(4) . 3_756 ?
Na0B O00H Na06 97.9(4) 3_656 3_756 ?
I001 O00H Na08 151.3(5) . . ?
Na0B O00H Na08 87.0(3) 3_656 . ?
Na06 O00H Na08 86.9(3) 3_756 . ?
I001 O00H Na07 83.3(3) . . ?
Na0B O00H Na07 165.6(4) 3_656 . ?
Na06 O00H Na07 83.5(3) 3_756 . ?
Na08 O00H Na07 78.8(3) . . ?
S004 O00I Na08 133.0(6) . . ?
S004 O00I Na07 128.3(6) . . ?
Na08 O00I Na07 98.4(4) . . ?
S002 O00J Na07 108.1(5) . . ?
S002 O00J Na06 138.0(6) . . ?
Na07 O00J Na06 98.2(4) . . ?
S002 O00J Na08 112.5(5) . 3_646 ?
Na07 O00J Na08 101.7(4) . 3_646 ?
Na06 O00J Na08 92.9(4) . 3_646 ?
S002 O00K Na0B 131.5(6) . . ?
S002 O00K Na05 128.8(6) . . ?
Na0B O00K Na05 94.3(4) . . ?
S004 O00L Na09 124.7(6) . . ?
S004 O00L Na09 140.5(6) . 4_456 ?
Na09 O00L Na09 94.8(3) . 4_456 ?
S004 O00L Na0A 93.9(4) . 3_546 ?
Na09 O00L Na0A 93.9(3) . 3_546 ?
Na09 O00L Na0A 83.2(3) 4_456 3_546 ?
S003 O00M Na05 128.9(6) . 4_457 ?
S003 O00M Na05 138.6(6) . . ?
Na05 O00M Na05 91.7(3) 4_457 . ?
S003 O00M Na0B 88.5(4) . . ?
Na05 O00M Na0B 92.7(4) 4_457 . ?
Na05 O00M Na0B 80.3(3) . . ?
S004 O00N Na08 137.7(7) . 3_646 ?
S004 O00N Na06 132.5(7) . 1_455 ?
Na08 O00N Na06 89.6(4) 3_646 1_455 ?
S004 O00N Na0A 98.3(5) . 3_546 ?
Na08 O00N Na0A 90.4(4) 3_646 3_546 ?
Na06 O00N Na0A 83.1(4) 1_455 3_546 ?
S004 O00N Na0B 93.0(5) . . ?
Na08 O00N Na0B 82.5(4) 3_646 . ?
Na06 O00N Na0B 87.9(4) 1_455 . ?
Na0A O00N Na0B 168.6(5) 3_546 . ?
I001 O00O Na07 101.8(5) . . ?
I001 O00O Na09 142.8(6) . . ?
Na07 O00O Na09 94.9(4) . . ?
I001 O00O Na09 112.2(5) . 4_556 ?
Na07 O00O Na09 105.4(4) . 4_556 ?
Na09 O00O Na09 94.6(4) . 4_556 ?
I001 O00O Na0A 83.5(4) . 2_564 ?
Na07 O00O Na0A 167.3(5) . 2_564 ?
Na09 O00O Na0A 74.5(3) . 2_564 ?
Na09 O00O Na0A 82.8(3) 4_556 2_564 ?
S003 O00P Na0B 105.2(5) . . ?
S003 O00P Na06 112.0(5) . 3_656 ?
Na0B O00P Na06 97.1(4) . 3_656 ?
S003 O00P Na08 135.9(5) . . ?
Na0B O00P Na08 107.0(4) . . ?
Na06 O00P Na08 92.9(3) 3_656 . ?
I001 O00Q Na05 139.3(5) . 3_656 ?
I001 O00Q Na05 108.5(5) . 2_664 ?
Na05 O00Q Na05 93.7(3) 3_656 2_664 ?
I001 O00Q Na0A 102.5(4) . 2_564 ?
Na05 O00Q Na0A 100.4(4) 3_656 2_564 ?
Na05 O00Q Na0A 111.2(4) 2_664 2_564 ?

_refine_diff_density_max         1.940
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.227



