# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_MOF-1
_database_code_depnum_ccdc_archive 'CCDC 2060695'
loop_
_audit_author_name
_audit_author_address
'Ashok Yadav'
;Department of Chemistry, Clemson University
United States of America
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H10 Na8 O21 S8'
_chemical_formula_weight         1026.68

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'
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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

_cell_length_a                   9.9733(6)
_cell_length_b                   23.7417(16)
_cell_length_c                   6.7824(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1605.96(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4156
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.24

_exptl_crystal_description       niddle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   0.6854
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9510
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.087
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             769
_reflns_number_gt                713
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+11.1428P] 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_number_reflns         769
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.750000 0.250000 0.250000 0.0159(4) Uani 1 2 d S . P . .
Na2 Na 0.9286(2) 0.33504(9) 0.500000 0.0269(5) Uani 1 2 d S T P . .
S1 S 0.41467(11) 0.41422(5) 0.000000 0.0167(3) Uani 1 2 d S T P . .
S2 S 0.69326(11) 0.45659(5) 0.000000 0.0186(3) Uani 1 2 d S T P . .
O1 O 0.3779(3) 0.29452(13) 0.000000 0.0150(7) Uani 1 2 d S T P . .
O2 O 0.5936(3) 0.26649(12) 0.000000 0.0139(7) Uani 1 2 d S T P . .
O3 O 0.8487(2) 0.33851(9) 0.1660(4) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.5020(5) 0.30352(17) 0.000000 0.0121(9) Uani 1 2 d S T P . .
C2 C 0.5446(4) 0.36423(18) 0.000000 0.0139(9) Uani 1 2 d S T P . .
C3 C 0.6698(5) 0.38415(18) 0.000000 0.0154(10) Uani 1 2 d S T P . .
C4 C 0.7997(4) 0.35040(19) 0.000000 0.0169(10) Uani 1 2 d S T P . .
C5 C 0.5213(5) 0.47319(19) 0.000000 0.0165(10) Uani 1 2 d S T P . .
O2S O 1.000000 0.500000 0.750000 0.051(3) Uani 0.5 4 d S T P . .
O3S O 0.9261(6) 0.4339(2) 0.5698(9) 0.0423(16) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O2 2.337(2) . ?
Na1 O2 2.337(2) 13_655 ?
Na1 O1 2.370(2) 11_665 ?
Na1 O1 2.370(2) 7_545 ?
Na1 O3 2.390(2) . ?
Na1 O3 2.390(2) 13_655 ?
Na1 C4 2.967(4) . ?
Na1 C4 2.967(4) 13_655 ?
Na1 Na2 3.1821(17) . ?
Na1 Na2 3.1821(17) 13_655 ?
Na1 Na1 3.3912(2) 6_655 ?
Na1 Na1 3.3912(2) 6_654 ?
Na2 O3S 2.395(6) . ?
Na2 O3S 2.395(6) 10_556 ?
Na2 O3 2.403(2) . ?
Na2 O3 2.403(2) 10_556 ?
Na2 O2 2.421(4) 13_655 ?
Na2 O3 2.491(3) 16_755 ?
Na2 O3 2.491(3) 7_645 ?
Na2 C4 2.734(5) 7_645 ?
Na2 Na2 3.6779(16) 7_646 ?
Na2 Na2 3.6779(16) 7_645 ?
S1 C2 1.757(4) . ?
S1 C5 1.758(5) . ?
S2 C3 1.736(4) . ?
S2 C5 1.759(5) . ?
O1 C1 1.256(6) . ?
O2 C1 1.268(5) . ?
O3 C4 1.259(3) . ?
C1 C2 1.503(6) . ?
C2 C3 1.334(7) . ?
C3 C4 1.523(6) . ?
C5 C5 1.342(9) 9_665 ?
O3S O3S 0.947(12) 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Na1 O2 180.0 . 13_655 ?
O2 Na1 O1 85.11(8) . 11_665 ?
O2 Na1 O1 94.89(8) 13_655 11_665 ?
O2 Na1 O1 94.89(8) . 7_545 ?
O2 Na1 O1 85.11(8) 13_655 7_545 ?
O1 Na1 O1 180.0 11_665 7_545 ?
O2 Na1 O3 87.40(9) . . ?
O2 Na1 O3 92.61(9) 13_655 . ?
O1 Na1 O3 89.99(9) 11_665 . ?
O1 Na1 O3 90.01(9) 7_545 . ?
O2 Na1 O3 92.60(9) . 13_655 ?
O2 Na1 O3 87.39(9) 13_655 13_655 ?
O1 Na1 O3 90.01(9) 11_665 13_655 ?
O1 Na1 O3 89.99(9) 7_545 13_655 ?
O3 Na1 O3 180.0 . 13_655 ?
O2 Na1 C4 64.03(10) . . ?
O2 Na1 C4 115.98(10) 13_655 . ?
O1 Na1 C4 81.93(9) 11_665 . ?
O1 Na1 C4 98.07(9) 7_545 . ?
O3 Na1 C4 24.27(8) . . ?
O3 Na1 C4 155.73(8) 13_655 . ?
O2 Na1 C4 115.97(10) . 13_655 ?
O2 Na1 C4 64.03(10) 13_655 13_655 ?
O1 Na1 C4 98.07(9) 11_665 13_655 ?
O1 Na1 C4 81.93(9) 7_545 13_655 ?
O3 Na1 C4 155.73(8) . 13_655 ?
O3 Na1 C4 24.27(8) 13_655 13_655 ?
C4 Na1 C4 180.0 . 13_655 ?
O2 Na1 Na2 130.84(8) . . ?
O2 Na1 Na2 49.16(8) 13_655 . ?
O1 Na1 Na2 111.28(8) 11_665 . ?
O1 Na1 Na2 68.72(8) 7_545 . ?
O3 Na1 Na2 48.58(6) . . ?
O3 Na1 Na2 131.42(6) 13_655 . ?
C4 Na1 Na2 72.62(6) . . ?
C4 Na1 Na2 107.38(6) 13_655 . ?
O2 Na1 Na2 49.16(8) . 13_655 ?
O2 Na1 Na2 130.84(8) 13_655 13_655 ?
O1 Na1 Na2 68.72(8) 11_665 13_655 ?
O1 Na1 Na2 111.28(8) 7_545 13_655 ?
O3 Na1 Na2 131.42(6) . 13_655 ?
O3 Na1 Na2 48.58(6) 13_655 13_655 ?
C4 Na1 Na2 107.38(6) . 13_655 ?
C4 Na1 Na2 72.62(6) 13_655 13_655 ?
Na2 Na1 Na2 180.00(6) . 13_655 ?
O2 Na1 Na1 136.52(5) . 6_655 ?
O2 Na1 Na1 43.48(5) 13_655 6_655 ?
O1 Na1 Na1 135.67(5) 11_665 6_655 ?
O1 Na1 Na1 44.33(5) 7_545 6_655 ?
O3 Na1 Na1 103.80(6) . 6_655 ?
O3 Na1 Na1 76.20(6) 13_655 6_655 ?
C4 Na1 Na1 124.86(5) . 6_655 ?
C4 Na1 Na1 55.14(5) 13_655 6_655 ?
Na2 Na1 Na1 57.801(19) . 6_655 ?
Na2 Na1 Na1 122.198(19) 13_655 6_655 ?
O2 Na1 Na1 43.48(5) . 6_654 ?
O2 Na1 Na1 136.52(5) 13_655 6_654 ?
O1 Na1 Na1 44.33(5) 11_665 6_654 ?
O1 Na1 Na1 135.67(5) 7_545 6_654 ?
O3 Na1 Na1 76.20(6) . 6_654 ?
O3 Na1 Na1 103.80(6) 13_655 6_654 ?
C4 Na1 Na1 55.14(5) . 6_654 ?
C4 Na1 Na1 124.86(5) 13_655 6_654 ?
Na2 Na1 Na1 122.199(19) . 6_654 ?
Na2 Na1 Na1 57.802(19) 13_655 6_654 ?
Na1 Na1 Na1 180.0 6_655 6_654 ?
O3S Na2 O3S 22.8(3) . 10_556 ?
O3S Na2 O3 98.59(16) . . ?
O3S Na2 O3 77.09(16) 10_556 . ?
O3S Na2 O3 77.09(16) . 10_556 ?
O3S Na2 O3 98.59(16) 10_556 10_556 ?
O3 Na2 O3 141.06(14) . 10_556 ?
O3S Na2 O2 167.19(15) . 13_655 ?
O3S Na2 O2 167.19(15) 10_556 13_655 ?
O3 Na2 O2 90.21(8) . 13_655 ?
O3 Na2 O2 90.21(8) 10_556 13_655 ?
O3S Na2 O3 83.54(15) . 16_755 ?
O3S Na2 O3 93.80(16) 10_556 16_755 ?
O3 Na2 O3 136.10(10) . 16_755 ?
O3 Na2 O3 82.44(8) 10_556 16_755 ?
O2 Na2 O3 96.59(11) 13_655 16_755 ?
O3S Na2 O3 93.80(16) . 7_645 ?
O3S Na2 O3 83.54(15) 10_556 7_645 ?
O3 Na2 O3 82.44(8) . 7_645 ?
O3 Na2 O3 136.10(10) 10_556 7_645 ?
O2 Na2 O3 96.59(11) 13_655 7_645 ?
O3 Na2 O3 53.73(12) 16_755 7_645 ?
O3S Na2 C4 83.08(18) . 7_645 ?
O3S Na2 C4 83.08(18) 10_556 7_645 ?
O3 Na2 C4 108.91(7) . 7_645 ?
O3 Na2 C4 108.91(7) 10_556 7_645 ?
O2 Na2 C4 102.93(14) 13_655 7_645 ?
O3 Na2 C4 27.39(6) 16_755 7_645 ?
O3 Na2 C4 27.39(6) 7_645 7_645 ?
O3S Na2 Na1 136.18(15) . . ?
O3S Na2 Na1 120.72(15) 10_556 . ?
O3 Na2 Na1 48.22(6) . . ?
O3 Na2 Na1 109.78(8) 10_556 . ?
O2 Na2 Na1 46.90(6) 13_655 . ?
O3 Na2 Na1 139.54(9) 16_755 . ?
O3 Na2 Na1 106.22(6) 7_645 . ?
C4 Na2 Na1 129.75(9) 7_645 . ?
O3S Na2 Na1 120.72(15) . 6_655 ?
O3S Na2 Na1 136.18(16) 10_556 6_655 ?
O3 Na2 Na1 109.78(8) . 6_655 ?
O3 Na2 Na1 48.22(6) 10_556 6_655 ?
O2 Na2 Na1 46.90(6) 13_655 6_655 ?
O3 Na2 Na1 106.22(6) 16_755 6_655 ?
O3 Na2 Na1 139.54(9) 7_645 6_655 ?
C4 Na2 Na1 129.75(9) 7_645 6_655 ?
Na1 Na2 Na1 64.40(4) . 6_655 ?
O3S Na2 Na2 79.73(14) . 7_646 ?
O3S Na2 Na2 100.74(15) 10_556 7_646 ?
O3 Na2 Na2 176.08(11) . 7_646 ?
O3 Na2 Na2 42.18(5) 10_556 7_646 ?
O2 Na2 Na2 92.04(3) 13_655 7_646 ?
O3 Na2 Na2 40.38(6) 16_755 7_646 ?
O3 Na2 Na2 94.11(10) 7_645 7_646 ?
C4 Na2 Na2 67.44(6) 7_645 7_646 ?
Na1 Na2 Na2 135.07(3) . 7_646 ?
Na1 Na2 Na2 74.06(3) 6_655 7_646 ?
O3S Na2 Na2 100.74(15) . 7_645 ?
O3S Na2 Na2 79.73(14) 10_556 7_645 ?
O3 Na2 Na2 42.18(5) . 7_645 ?
O3 Na2 Na2 176.08(11) 10_556 7_645 ?
O2 Na2 Na2 92.04(3) 13_655 7_645 ?
O3 Na2 Na2 94.11(10) 16_755 7_645 ?
O3 Na2 Na2 40.38(6) 7_645 7_645 ?
C4 Na2 Na2 67.44(6) 7_645 7_645 ?
Na1 Na2 Na2 74.06(3) . 7_645 ?
Na1 Na2 Na2 135.07(3) 6_655 7_645 ?
Na2 Na2 Na2 134.46(12) 7_646 7_645 ?
C2 S1 C5 95.3(2) . . ?
C3 S2 C5 95.2(2) . . ?
C1 O1 Na1 127.30(13) . 4_455 ?
C1 O1 Na1 127.30(13) . 7_545 ?
Na1 O1 Na1 91.34(10) 4_455 7_545 ?
C1 O2 Na1 126.66(13) . . ?
C1 O2 Na1 126.66(13) . 6_654 ?
Na1 O2 Na1 93.05(11) . 6_654 ?
C1 O2 Na2 128.6(3) . 13_655 ?
Na1 O2 Na2 83.94(9) . 13_655 ?
Na1 O2 Na2 83.94(9) 6_654 13_655 ?
C4 O3 Na1 104.5(2) . . ?
C4 O3 Na2 168.3(2) . . ?
Na1 O3 Na2 83.20(9) . . ?
C4 O3 Na2 87.1(2) . 7_645 ?
Na1 O3 Na2 116.50(10) . 7_645 ?
Na2 O3 Na2 97.43(8) . 7_645 ?
O1 C1 O2 126.3(4) . . ?
O1 C1 C2 116.2(4) . . ?
O2 C1 C2 117.5(4) . . ?
C3 C2 C1 127.2(4) . . ?
C3 C2 S1 116.8(3) . . ?
C1 C2 S1 116.0(3) . . ?
C2 C3 C4 127.5(4) . . ?
C2 C3 S2 118.5(3) . . ?
C4 C3 S2 114.0(3) . . ?
O3 C4 O3 126.7(4) 10 . ?
O3 C4 C3 116.6(2) 10 . ?
O3 C4 C3 116.6(2) . . ?
O3 C4 Na2 65.5(2) 10 7_645 ?
O3 C4 Na2 65.5(2) . 7_645 ?
C3 C4 Na2 155.9(3) . 7_645 ?
O3 C4 Na1 51.25(18) 10 6_654 ?
O3 C4 Na1 113.3(3) . 6_654 ?
C3 C4 Na1 106.3(2) . 6_654 ?
Na2 C4 Na1 93.34(13) 7_645 6_654 ?
O3 C4 Na1 113.3(3) 10 . ?
O3 C4 Na1 51.24(18) . . ?
C3 C4 Na1 106.3(2) . . ?
Na2 C4 Na1 93.34(13) 7_645 . ?
Na1 C4 Na1 69.71(10) 6_654 . ?
C5 C5 S1 124.3(5) 9_665 . ?
C5 C5 S2 121.4(5) 9_665 . ?
S1 C5 S2 114.3(2) . . ?
O3S O3S Na2 78.60(14) 10_556 . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_MOF-4
_database_code_depnum_ccdc_archive 'CCDC 2060698'
loop_
_audit_author_name
_audit_author_address
'Ashok Yadav'
;Department of Chemistry, Clemson University
United States of America
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H4 Cs4 O10 S4'
_chemical_formula_weight         944.01

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.3641(5)
_cell_length_b                   12.7617(8)
_cell_length_c                   22.6074(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2124.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6831
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      30.47

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.951
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    7.247
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.828
_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            17638
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5935
_reflns_number_gt                4958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0286P)²+27.6073P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5935
_refine_ls_number_parameters     255
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Cs1 Cs 0.53120(15) 0.64200(8) 0.54163(4) 0.0276(2) Uani 1 1 d . . . . .
Cs2 Cs 0.24537(13) 0.39892(7) 0.67881(4) 0.0214(2) Uani 1 1 d . . . . .
Cs3 Cs 0.47837(14) 0.13237(7) 0.86715(4) 0.0222(2) Uani 1 1 d . . . . .
Cs4 Cs 0.29010(12) -0.11173(7) 0.71847(4) 0.01897(19) Uani 1 1 d . . . . .
S1 S 0.4993(5) 0.2751(3) 0.34731(14) 0.0175(7) Uani 1 1 d . . . . .
S2 S 0.3844(5) 0.4419(3) 0.42862(15) 0.0189(7) Uani 1 1 d . . . . .
S3 S 0.2619(5) 0.2582(3) 0.52553(14) 0.0172(7) Uani 1 1 d . . . . .
S4 S 0.4230(5) 0.0993(3) 0.44719(16) 0.0172(6) Uani 1 1 d . . . . .
O1 O 0.520(3) 0.6449(9) 0.4105(6) 0.055(5) Uani 1 1 d . . . . .
O2 O 0.6207(15) 0.6302(8) 0.3174(5) 0.022(2) Uani 1 1 d . . . . .
O3 O 0.8543(14) 0.4520(9) 0.2818(5) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.6337(15) 0.3665(8) 0.2335(4) 0.021(2) Uani 1 1 d . . . . .
O5 O 0.3317(18) 0.1706(9) 0.6594(4) 0.028(3) Uani 1 1 d . . . . .
O6 O 0.1248(14) 0.0564(8) 0.6278(4) 0.020(2) Uani 1 1 d . . . . .
O7 O 0.4803(16) -0.0524(9) 0.5968(4) 0.026(2) Uani 1 1 d . . . . .
O8 O 0.494(2) -0.1061(9) 0.5039(5) 0.039(3) Uani 1 1 d . . . . .
C1 C 0.563(3) 0.5935(11) 0.3659(7) 0.029(4) Uani 1 1 d . . . . .
C2 C 0.5311(19) 0.4789(11) 0.3701(6) 0.018(3) Uani 1 1 d . . . . .
C3 C 0.5837(18) 0.3998(10) 0.3330(5) 0.012(2) Uani 1 1 d . . . . .
C4 C 0.706(2) 0.4080(11) 0.2783(6) 0.017(3) Uani 1 1 d . . . . .
C5 C 0.408(2) 0.3060(11) 0.4174(6) 0.017(3) Uani 1 1 d . . . . .
C6 C 0.369(2) 0.2332(10) 0.4567(6) 0.020(3) Uani 1 1 d . . . . .
C7 C 0.309(2) 0.1362(10) 0.5568(6) 0.017(3) Uani 1 1 d . . . . .
C8 C 0.2532(19) 0.1171(11) 0.6193(7) 0.016(3) Uani 1 1 d . . . . .
C9 C 0.3940(19) 0.0659(11) 0.5226(6) 0.018(3) Uani 1 1 d . . . . .
C10 C 0.465(2) -0.0392(10) 0.5423(6) 0.018(3) Uani 1 1 d . . . . .
O1S O 0.7155(15) 0.7990(8) 0.6302(5) 0.025(2) Uani 1 1 d . . . . .
O2S O 0.2183(17) 0.1123(10) 0.7671(5) 0.029(3) 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
Cs1 O1 2.966(13) . ?
Cs1 O1S 3.140(10) . ?
Cs1 O1S 3.159(12) 3_465 ?
Cs1 O6 3.268(10) 3 ?
Cs1 O8 3.337(12) 1_565 ?
Cs1 C10 3.451(15) 3 ?
Cs1 O8 3.546(16) 3 ?
Cs1 O7 3.715(12) 3 ?
Cs1 S2 3.770(4) . ?
Cs1 C9 3.790(14) 3 ?
Cs1 Cs4 4.4461(14) 3 ?
Cs1 Cs1 4.5996(12) 3_465 ?
Cs2 O5 3.015(11) . ?
Cs2 O6 3.076(11) 3 ?
Cs2 O3 3.095(11) 2_665 ?
Cs2 O5 3.203(13) 3_455 ?
Cs2 O2 3.306(10) 2_665 ?
Cs2 O7 3.329(11) 3_455 ?
Cs2 C4 3.356(14) 2_665 ?
Cs2 O4 3.359(10) 2_665 ?
Cs2 C8 3.841(14) . ?
Cs2 C8 3.871(14) 3_455 ?
Cs2 S3 3.905(3) . ?
Cs2 Cs4 4.4068(13) 3_455 ?
Cs3 O2S 2.975(11) . ?
Cs3 O1 3.007(12) 2_665 ?
Cs3 O8 3.115(12) 2_655 ?
Cs3 O2 3.159(12) 4_645 ?
Cs3 O3 3.246(11) 4_645 ?
Cs3 O2 3.313(10) 2_665 ?
Cs3 C1 3.41(2) 4_645 ?
Cs3 C1 3.511(15) 2_665 ?
Cs3 S4 3.542(3) 2_655 ?
Cs3 O1 3.81(2) 4_545 ?
Cs3 S2 3.870(4) 4_545 ?
Cs4 O3 3.093(10) 4_645 ?
Cs4 O2S 3.108(12) . ?
Cs4 O4 3.151(11) 4_545 ?
Cs4 O1S 3.162(11) 3_455 ?
Cs4 O7 3.178(10) . ?
Cs4 O6 3.208(10) . ?
Cs4 O4 3.316(10) 2_655 ?
Cs4 C8 3.692(15) . ?
Cs4 C3 3.782(13) 4_545 ?
Cs4 S1 3.887(4) 4_545 ?
Cs4 S1 3.903(3) 2_655 ?
Cs4 C4 3.908(16) 4_545 ?
S1 C3 1.739(13) . ?
S1 C5 1.766(14) . ?
S2 C5 1.762(14) . ?
S2 C2 1.771(14) . ?
S3 C7 1.745(13) . ?
S3 C6 1.772(15) . ?
S4 C6 1.768(14) . ?
S4 C9 1.770(14) . ?
O1 C1 1.244(19) . ?
O2 C1 1.264(18) . ?
O3 C4 1.227(18) . ?
O4 C4 1.264(18) . ?
O5 C8 1.274(18) . ?
O6 C8 1.238(18) . ?
O7 C10 1.248(16) . ?
O8 C10 1.238(17) . ?
C1 C2 1.48(2) . ?
C2 C3 1.369(18) . ?
C3 C4 1.535(18) . ?
C5 C6 1.318(17) . ?
C7 C9 1.34(2) . ?
C7 C8 1.49(2) . ?
C9 C10 1.507(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O1S 129.8(4) . . ?
O1 Cs1 O1S 127.6(4) . 3_465 ?
O1S Cs1 O1S 76.2(2) . 3_465 ?
O1 Cs1 O6 127.7(3) . 3 ?
O1S Cs1 O6 91.3(3) . 3 ?
O1S Cs1 O6 87.8(3) 3_465 3 ?
O1 Cs1 O8 74.3(3) . 1_565 ?
O1S Cs1 O8 65.4(3) . 1_565 ?
O1S Cs1 O8 82.7(3) 3_465 1_565 ?
O6 Cs1 O8 156.4(3) 3 1_565 ?
O1 Cs1 C10 91.9(4) . 3 ?
O1S Cs1 C10 80.8(3) . 3 ?
O1S Cs1 C10 140.2(3) 3_465 3 ?
O6 Cs1 C10 60.5(3) 3 3 ?
O8 Cs1 C10 116.3(4) 1_565 3 ?
O1 Cs1 O8 77.7(4) . 3 ?
O1S Cs1 O8 79.6(3) . 3 ?
O1S Cs1 O8 153.1(3) 3_465 3 ?
O6 Cs1 O8 80.8(3) 3 3 ?
O8 Cs1 O8 98.1(4) 1_565 3 ?
C10 Cs1 O8 20.3(3) 3 3 ?
O1 Cs1 O7 111.3(4) . 3 ?
O1S Cs1 O7 66.3(3) . 3 ?
O1S Cs1 O7 121.1(2) 3_465 3 ?
O6 Cs1 O7 51.2(2) 3 3 ?
O8 Cs1 O7 117.0(3) 1_565 3 ?
C10 Cs1 O7 19.6(3) 3 3 ?
O8 Cs1 O7 35.4(2) 3 3 ?
O1 Cs1 S2 47.4(3) . . ?
O1S Cs1 S2 171.1(2) . . ?
O1S Cs1 S2 112.3(2) 3_465 . ?
O6 Cs1 S2 86.54(18) 3 . ?
O8 Cs1 S2 117.1(2) 1_565 . ?
C10 Cs1 S2 90.6(2) 3 . ?
O8 Cs1 S2 91.4(2) 3 . ?
O7 Cs1 S2 105.93(17) 3 . ?
O1 Cs1 C9 85.1(4) . 3 ?
O1S Cs1 C9 102.4(3) . 3 ?
O1S Cs1 C9 139.3(3) 3_465 3 ?
O6 Cs1 C9 51.4(3) 3 3 ?
O8 Cs1 C9 134.6(3) 1_565 3 ?
C10 Cs1 C9 23.4(3) 3 3 ?
O8 Cs1 C9 37.3(3) 3 3 ?
O7 Cs1 C9 36.4(3) 3 3 ?
S2 Cs1 C9 69.6(2) . 3 ?
O1 Cs1 Cs4 155.7(4) . 3 ?
O1S Cs1 Cs4 45.3(2) . 3 ?
O1S Cs1 Cs4 76.51(19) 3_465 3 ?
O6 Cs1 Cs4 46.08(18) 3 3 ?
O8 Cs1 Cs4 110.4(2) 1_565 3 ?
C10 Cs1 Cs4 64.3(2) 3 3 ?
O8 Cs1 Cs4 78.0(2) 3 3 ?
O7 Cs1 Cs4 44.72(15) 3 3 ?
S2 Cs1 Cs4 132.34(6) . 3 ?
C9 Cs1 Cs4 74.9(2) 3 3 ?
O1 Cs1 Cs1 88.4(4) . 3_465 ?
O1S Cs1 Cs1 87.91(19) . 3_465 ?
O1S Cs1 Cs1 42.94(19) 3_465 3_465 ?
O6 Cs1 Cs1 129.28(18) 3 3_465 ?
O8 Cs1 Cs1 50.0(3) 1_565 3_465 ?
C10 Cs1 Cs1 165.5(2) 3 3_465 ?
O8 Cs1 Cs1 147.94(19) 3 3_465 ?
O7 Cs1 Cs1 153.77(16) 3 3_465 ?
S2 Cs1 Cs1 100.15(6) . 3_465 ?
C9 Cs1 Cs1 169.7(2) 3 3_465 ?
Cs4 Cs1 Cs1 113.288(19) 3 3_465 ?
O5 Cs2 O6 86.2(3) . 3 ?
O5 Cs2 O3 138.9(3) . 2_665 ?
O6 Cs2 O3 112.6(3) 3 2_665 ?
O5 Cs2 O5 85.0(2) . 3_455 ?
O6 Cs2 O5 149.8(3) 3 3_455 ?
O3 Cs2 O5 92.7(3) 2_665 3_455 ?
O5 Cs2 O2 88.1(3) . 2_665 ?
O6 Cs2 O2 96.1(3) 3 2_665 ?
O3 Cs2 O2 55.0(3) 2_665 2_665 ?
O5 Cs2 O2 112.5(3) 3_455 2_665 ?
O5 Cs2 O7 127.7(3) . 3_455 ?
O6 Cs2 O7 102.4(3) 3 3_455 ?
O3 Cs2 O7 85.3(3) 2_665 3_455 ?
O5 Cs2 O7 61.9(3) 3_455 3_455 ?
O2 Cs2 O7 140.2(3) 2_665 3_455 ?
O5 Cs2 C4 141.7(3) . 2_665 ?
O6 Cs2 C4 91.1(3) 3 2_665 ?
O3 Cs2 C4 21.4(3) 2_665 2_665 ?
O5 Cs2 C4 113.3(3) 3_455 2_665 ?
O2 Cs2 C4 54.2(3) 2_665 2_665 ?
O7 Cs2 C4 90.2(3) 3_455 2_665 ?
O5 Cs2 O4 149.2(3) . 2_665 ?
O6 Cs2 O4 74.4(3) 3 2_665 ?
O3 Cs2 O4 40.4(3) 2_665 2_665 ?
O5 Cs2 O4 123.3(3) 3_455 2_665 ?
O2 Cs2 O4 70.9(2) 2_665 2_665 ?
O7 Cs2 O4 80.5(3) 3_455 2_665 ?
C4 Cs2 O4 21.7(3) 2_665 2_665 ?
O5 Cs2 C8 16.4(3) . . ?
O6 Cs2 C8 91.6(3) 3 . ?
O3 Cs2 C8 147.4(3) 2_665 . ?
O5 Cs2 C8 73.0(3) 3_455 . ?
O2 Cs2 C8 102.8(3) 2_665 . ?
O7 Cs2 C8 111.4(3) 3_455 . ?
C4 Cs2 C8 157.1(4) 2_665 . ?
O4 Cs2 C8 163.6(3) 2_665 . ?
O5 Cs2 C8 95.5(3) . 3_455 ?
O6 Cs2 C8 136.9(3) 3 3_455 ?
O3 Cs2 C8 94.1(3) 2_665 3_455 ?
O5 Cs2 C8 17.7(3) 3_455 3_455 ?
O2 Cs2 C8 127.1(3) 2_665 3_455 ?
O7 Cs2 C8 44.7(3) 3_455 3_455 ?
C4 Cs2 C8 111.8(3) 2_665 3_455 ?
O4 Cs2 C8 115.0(3) 2_665 3_455 ?
C8 Cs2 C8 81.0(3) . 3_455 ?
O5 Cs2 S3 54.5(2) . . ?
O6 Cs2 S3 73.98(19) 3 . ?
O3 Cs2 S3 163.3(2) 2_665 . ?
O5 Cs2 S3 77.3(2) 3_455 . ?
O2 Cs2 S3 141.28(18) 2_665 . ?
O7 Cs2 S3 78.16(18) 3_455 . ?
C4 Cs2 S3 158.3(3) 2_665 . ?
O4 Cs2 S3 136.72(18) 2_665 . ?
C8 Cs2 S3 42.1(2) . . ?
C8 Cs2 S3 72.3(2) 3_455 . ?
O5 Cs2 Cs4 141.8(2) . 3_455 ?
O6 Cs2 Cs4 130.78(19) 3 3_455 ?
O3 Cs2 Cs4 44.58(19) 2_665 3_455 ?
O5 Cs2 Cs4 58.3(2) 3_455 3_455 ?
O2 Cs2 Cs4 95.93(19) 2_665 3_455 ?
O7 Cs2 Cs4 45.94(18) 3_455 3_455 ?
C4 Cs2 Cs4 59.4(3) 2_665 3_455 ?
O4 Cs2 Cs4 65.01(19) 2_665 3_455 ?
C8 Cs2 Cs4 131.3(2) . 3_455 ?
C8 Cs2 Cs4 52.5(2) 3_455 3_455 ?
S3 Cs2 Cs4 119.19(6) . 3_455 ?
O2S Cs3 O1 109.3(4) . 2_665 ?
O2S Cs3 O8 141.9(4) . 2_655 ?
O1 Cs3 O8 77.2(3) 2_665 2_655 ?
O2S Cs3 O2 109.3(3) . 4_645 ?
O1 Cs3 O2 97.0(4) 2_665 4_645 ?
O8 Cs3 O2 107.0(4) 2_655 4_645 ?
O2S Cs3 O3 74.4(3) . 4_645 ?
O1 Cs3 O3 149.6(4) 2_665 4_645 ?
O8 Cs3 O3 119.3(3) 2_655 4_645 ?
O2 Cs3 O3 55.1(3) 4_645 4_645 ?
O2S Cs3 O2 71.3(3) . 2_665 ?
O1 Cs3 O2 41.1(3) 2_665 2_665 ?
O8 Cs3 O2 116.7(3) 2_655 2_665 ?
O2 Cs3 O2 95.3(3) 4_645 2_665 ?
O3 Cs3 O2 122.0(3) 4_645 2_665 ?
O2S Cs3 C1 128.2(3) . 4_645 ?
O1 Cs3 C1 97.9(5) 2_665 4_645 ?
O8 Cs3 C1 85.9(4) 2_655 4_645 ?
O2 Cs3 C1 21.7(3) 4_645 4_645 ?
O3 Cs3 C1 61.1(3) 4_645 4_645 ?
O2 Cs3 C1 110.4(3) 2_665 4_645 ?
O2S Cs3 C1 91.4(4) . 2_665 ?
O1 Cs3 C1 20.1(3) 2_665 2_665 ?
O8 Cs3 C1 97.0(3) 2_655 2_665 ?
O2 Cs3 C1 95.0(4) 4_645 2_665 ?
O3 Cs3 C1 137.2(3) 4_645 2_665 ?
O2 Cs3 C1 21.1(3) 2_665 2_665 ?
C1 Cs3 C1 103.3(4) 4_645 2_665 ?
O2S Cs3 S4 116.7(2) . 2_655 ?
O1 Cs3 S4 128.5(2) 2_665 2_655 ?
O8 Cs3 S4 52.4(2) 2_655 2_655 ?
O2 Cs3 S4 89.02(19) 4_645 2_655 ?
O3 Cs3 S4 68.52(19) 4_645 2_655 ?
O2 Cs3 S4 169.11(19) 2_665 2_655 ?
C1 Cs3 S4 71.4(3) 4_645 2_655 ?
C1 Cs3 S4 148.6(3) 2_665 2_655 ?
O2S Cs3 O1 65.0(3) . 4_545 ?
O1 Cs3 O1 83.1(4) 2_665 4_545 ?
O8 Cs3 O1 79.1(4) 2_655 4_545 ?
O2 Cs3 O1 173.8(3) 4_645 4_545 ?
O3 Cs3 O1 123.3(3) 4_645 4_545 ?
O2 Cs3 O1 80.6(3) 2_665 4_545 ?
C1 Cs3 O1 164.4(3) 4_645 4_545 ?
C1 Cs3 O1 82.9(4) 2_665 4_545 ?
S4 Cs3 O1 95.82(19) 2_655 4_545 ?
O2S Cs3 S2 77.0(2) . 4_545 ?
O1 Cs3 S2 118.6(4) 2_665 4_545 ?
O8 Cs3 S2 67.7(3) 2_655 4_545 ?
O2 Cs3 S2 140.12(19) 4_645 4_545 ?
O3 Cs3 S2 91.7(2) 4_645 4_545 ?
O2 Cs3 S2 123.0(2) 2_665 4_545 ?
C1 Cs3 S2 126.5(3) 4_645 4_545 ?
C1 Cs3 S2 124.7(3) 2_665 4_545 ?
S4 Cs3 S2 55.51(8) 2_655 4_545 ?
O1 Cs3 S2 42.90(19) 4_545 4_545 ?
O2S Cs3 Cs2 64.8(2) . 3 ?
O1 Cs3 Cs2 112.0(3) 2_665 3 ?
O8 Cs3 Cs2 149.5(3) 2_655 3 ?
O2 Cs3 Cs2 44.52(19) 4_645 3 ?
O3 Cs3 Cs2 40.86(19) 4_645 3 ?
O2 Cs3 Cs2 82.11(19) 2_665 3 ?
C1 Cs3 Cs2 64.3(3) 4_645 3 ?
C1 Cs3 Cs2 96.5(3) 2_665 3 ?
S4 Cs3 Cs2 107.80(6) 2_655 3 ?
O1 Cs3 Cs2 129.78(19) 4_545 3 ?
S2 Cs3 Cs2 124.06(6) 4_545 3 ?
O3 Cs4 O2S 74.8(3) 4_645 . ?
O3 Cs4 O4 144.3(3) 4_645 4_545 ?
O2S Cs4 O4 82.8(3) . 4_545 ?
O3 Cs4 O1S 129.7(3) 4_645 3_455 ?
O2S Cs4 O1S 152.7(3) . 3_455 ?
O4 Cs4 O1S 80.2(3) 4_545 3_455 ?
O3 Cs4 O7 88.0(3) 4_645 . ?
O2S Cs4 O7 99.3(3) . . ?
O4 Cs4 O7 123.4(3) 4_545 . ?
O1S Cs4 O7 73.1(3) 3_455 . ?
O3 Cs4 O6 116.2(3) 4_645 . ?
O2S Cs4 O6 63.0(3) . . ?
O4 Cs4 O6 75.6(3) 4_545 . ?
O1S Cs4 O6 92.1(3) 3_455 . ?
O7 Cs4 O6 57.0(3) . . ?
O3 Cs4 O4 93.9(3) 4_645 2_655 ?
O2S Cs4 O4 153.4(3) . 2_655 ?
O4 Cs4 O4 94.0(2) 4_545 2_655 ?
O1S Cs4 O4 49.7(2) 3_455 2_655 ?
O7 Cs4 O4 104.3(3) . 2_655 ?
O6 Cs4 O4 141.7(2) . 2_655 ?
O3 Cs4 C8 97.8(3) 4_645 . ?
O2S Cs4 C8 58.3(3) . . ?
O4 Cs4 C8 93.6(3) 4_545 . ?
O1S Cs4 C8 101.6(3) 3_455 . ?
O7 Cs4 C8 47.0(3) . . ?
O6 Cs4 C8 19.1(3) . . ?
O4 Cs4 C8 148.2(3) 2_655 . ?
O3 Cs4 C3 106.8(3) 4_645 4_545 ?
O2S Cs4 C3 66.3(3) . 4_545 ?
O4 Cs4 C3 37.7(3) 4_545 4_545 ?
O1S Cs4 C3 109.6(3) 3_455 4_545 ?
O7 Cs4 C3 154.7(3) . 4_545 ?
O6 Cs4 C3 97.8(3) . 4_545 ?
O4 Cs4 C3 95.2(3) 2_655 4_545 ?
C8 Cs4 C3 109.4(3) . 4_545 ?
O3 Cs4 S1 102.4(2) 4_645 4_545 ?
O2S Cs4 S1 89.1(2) . 4_545 ?
O4 Cs4 S1 48.98(18) 4_545 4_545 ?
O1S Cs4 S1 95.6(2) 3_455 4_545 ?
O7 Cs4 S1 168.1(2) . 4_545 ?
O6 Cs4 S1 121.28(19) . 4_545 ?
O4 Cs4 S1 69.64(19) 2_655 4_545 ?
C8 Cs4 S1 135.1(2) . 4_545 ?
C3 Cs4 S1 26.2(2) 4_545 4_545 ?
O3 Cs4 S1 57.2(2) 4_645 2_655 ?
O2S Cs4 S1 107.2(2) . 2_655 ?
O4 Cs4 S1 105.43(19) 4_545 2_655 ?
O1S Cs4 S1 97.84(19) 3_455 2_655 ?
O7 Cs4 S1 126.7(2) . 2_655 ?
O6 Cs4 S1 170.1(2) . 2_655 ?
O4 Cs4 S1 48.15(17) 2_655 2_655 ?
C8 Cs4 S1 154.8(2) . 2_655 ?
C3 Cs4 S1 78.4(2) 4_545 2_655 ?
S1 Cs4 S1 57.34(4) 4_545 2_655 ?
O3 Cs4 C4 128.0(3) 4_645 4_545 ?
O2S Cs4 C4 70.1(3) . 4_545 ?
O4 Cs4 C4 16.6(3) 4_545 4_545 ?
O1S Cs4 C4 96.0(3) 3_455 4_545 ?
O7 Cs4 C4 134.2(3) . 4_545 ?
O6 Cs4 C4 79.8(3) . 4_545 ?
O4 Cs4 C4 100.7(3) 2_655 4_545 ?
C8 Cs4 C4 95.2(3) . 4_545 ?
C3 Cs4 C4 22.9(3) 4_545 4_545 ?
S1 Cs4 C4 41.5(2) 4_545 4_545 ?
S1 Cs4 C4 98.5(2) 2_655 4_545 ?
C3 S1 C5 95.7(6) . . ?
C3 S1 Cs4 73.5(4) . 4_554 ?
C5 S1 Cs4 112.4(5) . 4_554 ?
C3 S1 Cs4 102.0(4) . 2_654 ?
C5 S1 Cs4 160.1(5) . 2_654 ?
Cs4 S1 Cs4 81.79(7) 4_554 2_654 ?
C5 S2 C2 95.4(7) . . ?
C5 S2 Cs1 137.4(5) . . ?
C2 S2 Cs1 98.7(5) . . ?
C5 S2 Cs3 129.4(5) . 4_554 ?
C2 S2 Cs3 89.2(5) . 4_554 ?
Cs1 S2 Cs3 90.92(8) . 4_554 ?
C7 S3 C6 96.1(7) . . ?
C7 S3 Cs2 93.3(5) . . ?
C6 S3 Cs2 151.2(5) . . ?
C6 S4 C9 95.1(7) . . ?
C6 S4 Cs3 156.3(5) . 2_654 ?
C9 S4 Cs3 108.4(5) . 2_654 ?
C1 O1 Cs1 142.9(12) . . ?
C1 O1 Cs3 103.5(10) . 2_664 ?
Cs1 O1 Cs3 109.7(4) . 2_664 ?
C1 O1 Cs3 90.7(13) . 4_554 ?
Cs1 O1 Cs3 106.4(5) . 4_554 ?
Cs3 O1 Cs3 87.6(4) 2_664 4_554 ?
C1 O2 Cs3 90.5(10) . 4_654 ?
C1 O2 Cs2 151.6(9) . 2_664 ?
Cs3 O2 Cs2 93.4(3) 4_654 2_664 ?
C1 O2 Cs3 88.3(8) . 2_664 ?
Cs3 O2 Cs3 94.4(3) 4_654 2_664 ?
Cs2 O2 Cs3 119.3(3) 2_664 2_664 ?
C4 O3 Cs4 126.9(9) . 4_654 ?
C4 O3 Cs2 91.3(8) . 2_664 ?
Cs4 O3 Cs2 90.8(3) 4_654 2_664 ?
C4 O3 Cs3 134.4(9) . 4_654 ?
Cs4 O3 Cs3 98.1(3) 4_654 4_654 ?
Cs2 O3 Cs3 95.8(3) 2_664 4_654 ?
C4 O4 Cs4 118.0(9) . 4_554 ?
C4 O4 Cs4 114.9(9) . 2_654 ?
Cs4 O4 Cs4 104.1(3) 4_554 2_654 ?
C4 O4 Cs2 79.0(8) . 2_664 ?
Cs4 O4 Cs2 98.3(3) 4_554 2_664 ?
Cs4 O4 Cs2 142.3(3) 2_654 2_664 ?
C8 O5 Cs2 121.7(9) . . ?
C8 O5 Cs2 112.4(9) . 3 ?
Cs2 O5 Cs2 116.6(4) . 3 ?
C8 O6 Cs2 129.5(9) . 3_455 ?
C8 O6 Cs4 103.1(9) . . ?
Cs2 O6 Cs4 103.2(3) 3_455 . ?
C8 O6 Cs1 123.6(9) . 3_455 ?
Cs2 O6 Cs1 100.1(3) 3_455 3_455 ?
Cs4 O6 Cs1 86.7(2) . 3_455 ?
C10 O7 Cs4 147.7(10) . . ?
C10 O7 Cs2 121.6(9) . 3 ?
Cs4 O7 Cs2 85.2(2) . 3 ?
C10 O7 Cs1 68.2(9) . 3_455 ?
Cs4 O7 Cs1 79.9(3) . 3_455 ?
Cs2 O7 Cs1 152.9(3) 3 3_455 ?
C10 O8 Cs3 141.5(10) . 2_654 ?
C10 O8 Cs1 119.9(9) . 1_545 ?
Cs3 O8 Cs1 98.3(3) 2_654 1_545 ?
C10 O8 Cs1 75.5(10) . 3_455 ?
Cs3 O8 Cs1 106.7(4) 2_654 3_455 ?
Cs1 O8 Cs1 83.8(3) 1_545 3_455 ?
O1 C1 O2 126.3(14) . . ?
O1 C1 C2 115.3(14) . . ?
O2 C1 C2 118.3(13) . . ?
O1 C1 Cs3 99.5(14) . 4_654 ?
O2 C1 Cs3 67.7(10) . 4_654 ?
C2 C1 Cs3 107.4(10) . 4_654 ?
O1 C1 Cs3 56.4(8) . 2_664 ?
O2 C1 Cs3 70.6(8) . 2_664 ?
C2 C1 Cs3 165.3(12) . 2_664 ?
Cs3 C1 Cs3 86.6(4) 4_654 2_664 ?
C3 C2 C1 129.9(13) . . ?
C3 C2 S2 115.7(10) . . ?
C1 C2 S2 114.0(11) . . ?
C2 C3 C4 127.6(12) . . ?
C2 C3 S1 117.4(10) . . ?
C4 C3 S1 115.0(9) . . ?
C2 C3 Cs4 104.0(9) . 4_554 ?
C4 C3 Cs4 83.1(8) . 4_554 ?
S1 C3 Cs4 80.3(5) . 4_554 ?
O3 C4 O4 128.3(13) . . ?
O3 C4 C3 120.2(13) . . ?
O4 C4 C3 111.6(12) . . ?
O3 C4 Cs2 67.2(8) . 2_664 ?
O4 C4 Cs2 79.3(8) . 2_664 ?
C3 C4 Cs2 130.7(9) . 2_664 ?
O3 C4 Cs4 151.8(10) . 4_554 ?
O4 C4 Cs4 45.4(7) . 4_554 ?
C3 C4 Cs4 73.9(7) . 4_554 ?
Cs2 C4 Cs4 85.1(3) 2_664 4_554 ?
C6 C5 S2 125.1(11) . . ?
C6 C5 S1 122.1(11) . . ?
S2 C5 S1 112.8(7) . . ?
C5 C6 S4 123.3(11) . . ?
C5 C6 S3 124.3(11) . . ?
S4 C6 S3 112.4(7) . . ?
C9 C7 C8 124.5(12) . . ?
C9 C7 S3 117.2(11) . . ?
C8 C7 S3 118.3(10) . . ?
O6 C8 O5 124.8(14) . . ?
O6 C8 C7 117.4(13) . . ?
O5 C8 C7 117.5(13) . . ?
O6 C8 Cs4 57.8(8) . . ?
O5 C8 Cs4 87.6(9) . . ?
C7 C8 Cs4 133.2(9) . . ?
O6 C8 Cs2 121.3(9) . . ?
O5 C8 Cs2 41.9(7) . . ?
C7 C8 Cs2 100.6(8) . . ?
Cs4 C8 Cs2 121.9(4) . . ?
O6 C8 Cs2 129.0(10) . 3 ?
O5 C8 Cs2 49.9(8) . 3 ?
C7 C8 Cs2 94.6(8) . 3 ?
Cs4 C8 Cs2 71.2(3) . 3 ?
Cs2 C8 Cs2 86.7(3) . 3 ?
C7 C9 C10 125.9(12) . . ?
C7 C9 S4 116.8(11) . . ?
C10 C9 S4 117.3(10) . . ?
C7 C9 Cs1 94.3(9) . 3_455 ?
C10 C9 Cs1 65.6(8) . 3_455 ?
S4 C9 Cs1 111.3(6) . 3_455 ?
O8 C10 O7 125.7(13) . . ?
O8 C10 C9 117.8(13) . . ?
O7 C10 C9 116.4(12) . . ?
O8 C10 Cs1 84.2(10) . 3_455 ?
O7 C10 Cs1 92.2(9) . 3_455 ?
C9 C10 Cs1 91.0(8) . 3_455 ?
Cs1 O1S Cs1 93.8(3) . 3_565 ?
Cs1 O1S Cs4 89.7(3) . 3 ?
Cs1 O1S Cs4 116.9(3) 3_565 3 ?
Cs3 O2S Cs4 103.8(4) . . ?

_refine_diff_density_max         2.055
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.327



####################################################################### 
# 
# 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_MOF-3
_database_code_depnum_ccdc_archive 'CCDC 2060697'
loop_
_audit_author_name
_audit_author_address
'Ashok Yadav'
;Department of Chemistry, Clemson University
United States of America
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 O48 Rb16 S16'
_chemical_formula_weight         3161.13

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.5218(11)
_cell_length_b                   23.348(2)
_cell_length_c                   7.3314(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2143.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      30.38

_exptl_crystal_description       rodlike
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    9.525
_shelx_estimated_absorpt_T_min   0.149
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            26711
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.151
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1891
_reflns_number_gt                1658
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+17.7568P] 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_number_reflns         1891
_refine_ls_number_parameters     146
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.072
_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
Rb1 Rb 0.67076(5) 0.77481(3) 0.36569(8) 0.0289(2) Uani 1 1 d . . . . .
Rb2 Rb 0.500000 0.68702(4) 0.750000 0.0454(3) Uani 1 2 d S T P A .
Rb31 Rb 0.5795(5) 0.4906(3) 0.8066(10) 0.0789(10) Uani 0.1685(19) 1 d . U P A 1
Rb32 Rb 0.5925(2) 0.52905(16) 0.9307(5) 0.0789(10) Uani 0.3315(19) 1 d . U P A
2
S1 S 1.02683(10) 0.59293(6) 0.48202(19) 0.0209(3) Uani 1 1 d . . . . .
S2 S 0.83928(11) 0.52472(6) 0.59119(19) 0.0213(3) Uani 1 1 d . . . . .
O1 O 0.8607(3) 0.70132(16) 0.2703(5) 0.0229(9) Uani 1 1 d . . . . .
O2 O 0.9468(3) 0.72511(17) 0.5269(6) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.6958(3) 0.67269(17) 0.5619(6) 0.0273(9) Uani 1 1 d . . . . .
O4 O 0.6357(3) 0.58326(18) 0.5907(7) 0.0321(10) Uani 1 1 d . . . . .
O5 O 0.500000 0.5757(7) 1.250000 0.112(5) Uani 1 2 d S T P . .
O6 O 1.000000 0.8433(6) 0.750000 0.101(4) Uani 1 2 d S T P . .
O7 O 0.8063(5) 0.8566(4) 0.5886(9) 0.085(2) Uani 1 1 d . . . . .
C1 C 0.9027(4) 0.6903(2) 0.4220(7) 0.0198(12) Uani 1 1 d . . . . .
C2 C 0.9032(4) 0.6278(2) 0.4808(7) 0.0180(11) Uani 1 1 d . . . . .
C3 C 0.7073(5) 0.6199(2) 0.5620(8) 0.0221(12) Uani 1 1 d . . . . .
C4 C 0.8186(4) 0.5974(2) 0.5350(7) 0.0176(11) Uani 1 1 d . . . . .
C5 C 0.9725(4) 0.5239(2) 0.5159(7) 0.0197(11) 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
Rb1 O3 2.802(4) . ?
Rb1 O2 2.887(4) 2_664 ?
Rb1 O2 2.913(4) 4_466 ?
Rb1 O1 3.015(4) . ?
Rb1 O7 3.033(8) . ?
Rb1 O3 3.042(4) 2_664 ?
Rb1 O1 3.044(4) 2_665 ?
Rb1 C1 3.477(5) 2_664 ?
Rb1 C1 3.535(5) . ?
Rb1 O6 3.591(11) 2_664 ?
Rb1 C3 3.652(6) 2_664 ?
Rb1 C2 3.740(5) 2_664 ?
Rb2 O3 2.833(4) 3_656 ?
Rb2 O3 2.833(4) . ?
Rb2 O2 2.962(4) 2_665 ?
Rb2 O2 2.962(4) 4_466 ?
Rb2 O1 3.140(4) 2_665 ?
Rb2 O1 3.140(4) 4_466 ?
Rb2 O4 3.181(4) 3_656 ?
Rb2 O4 3.181(4) . ?
Rb2 C3 3.331(6) 3_656 ?
Rb2 C3 3.331(6) . ?
Rb2 C1 3.359(5) 2_665 ?
Rb2 C1 3.359(5) 4_466 ?
Rb31 O5 1.887(16) 5_667 ?
Rb31 Rb31 2.158(12) 3_656 ?
Rb31 O4 2.772(7) . ?
Rb31 O4 2.794(7) 7_566 ?
Rb31 Rb31 3.493(15) 5_667 ?
Rb31 O4 3.538(8) 3_656 ?
Rb31 C3 3.566(8) 7_566 ?
Rb31 O6 3.604(16) 6_557 ?
Rb31 Rb31 3.6920(18) 7_565 ?
Rb31 Rb31 3.6920(18) 7_566 ?
Rb31 S2 3.702(6) . ?
Rb31 S2 3.881(6) 7_566 ?
Rb32 O5 2.830(8) . ?
Rb32 O4 2.847(5) . ?
Rb32 Rb32 2.870(6) 5_667 ?
Rb32 O4 2.923(5) 7_566 ?
Rb32 O5 3.013(14) 5_667 ?
Rb32 O4 3.129(5) 3_656 ?
Rb32 O7 3.174(9) 2_665 ?
Rb32 Rb32 3.519(7) 3_656 ?
Rb32 S2 3.537(3) 7_566 ?
Rb32 C3 3.724(6) . ?
Rb32 Rb32 3.909(3) 7_566 ?
Rb32 Rb32 3.909(3) 7_565 ?
S1 C2 1.749(5) . ?
S1 C5 1.766(5) . ?
S2 C5 1.758(5) . ?
S2 C4 1.766(5) . ?
O1 C1 1.257(7) . ?
O2 C1 1.248(7) . ?
O3 C3 1.241(7) . ?
O4 C3 1.256(7) . ?
C1 C2 1.521(7) . ?
C2 C4 1.335(8) . ?
C3 C4 1.502(8) . ?
C5 C5 1.332(11) 5_766 ?

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
O3 Rb1 O2 119.96(12) . 2_664 ?
O3 Rb1 O2 88.26(11) . 4_466 ?
O2 Rb1 O2 75.03(13) 2_664 4_466 ?
O3 Rb1 O1 63.04(11) . . ?
O2 Rb1 O1 101.72(11) 2_664 . ?
O2 Rb1 O1 145.35(11) 4_466 . ?
O3 Rb1 O7 101.34(18) . . ?
O2 Rb1 O7 138.45(17) 2_664 . ?
O2 Rb1 O7 113.12(16) 4_466 . ?
O1 Rb1 O7 92.40(17) . . ?
O3 Rb1 O3 131.09(7) . 2_664 ?
O2 Rb1 O3 69.51(11) 2_664 2_664 ?
O2 Rb1 O3 136.59(11) 4_466 2_664 ?
O1 Rb1 O3 68.05(10) . 2_664 ?
O7 Rb1 O3 80.40(14) . 2_664 ?
O3 Rb1 O1 70.73(11) . 2_665 ?
O2 Rb1 O1 140.55(11) 2_664 2_665 ?
O2 Rb1 O1 67.14(11) 4_466 2_665 ?
O1 Rb1 O1 115.62(10) . 2_665 ?
O7 Rb1 O1 55.41(14) . 2_665 ?
O3 Rb1 O1 135.31(11) 2_664 2_665 ?
O3 Rb1 C1 135.18(13) . 2_664 ?
O2 Rb1 C1 19.99(12) 2_664 2_664 ?
O2 Rb1 C1 89.90(12) 4_466 2_664 ?
O1 Rb1 C1 97.18(12) . 2_664 ?
O7 Rb1 C1 120.29(17) . 2_664 ?
O3 Rb1 C1 50.65(12) 2_664 2_664 ?
O1 Rb1 C1 146.56(12) 2_665 2_664 ?
O3 Rb1 C1 51.17(12) . . ?
O2 Rb1 C1 121.31(13) 2_664 . ?
O2 Rb1 C1 139.43(12) 4_466 . ?
O1 Rb1 C1 20.18(11) . . ?
O7 Rb1 C1 80.16(18) . . ?
O3 Rb1 C1 81.92(11) 2_664 . ?
O1 Rb1 C1 95.44(11) 2_665 . ?
C1 Rb1 C1 117.22(15) 2_664 . ?
O3 Rb1 O6 62.27(15) . 2_664 ?
O2 Rb1 O6 59.58(13) 2_664 2_664 ?
O2 Rb1 O6 59.41(13) 4_466 2_664 ?
O1 Rb1 O6 88.74(15) . 2_664 ?
O7 Rb1 O6 160.75(15) . 2_664 ?
O3 Rb1 O6 117.62(8) 2_664 2_664 ?
O1 Rb1 O6 107.07(8) 2_665 2_664 ?
C1 Rb1 O6 78.55(13) 2_664 2_664 ?
C1 Rb1 O6 95.05(17) . 2_664 ?
O3 Rb1 C3 147.04(12) . 2_664 ?
O2 Rb1 C3 71.83(12) 2_664 2_664 ?
O2 Rb1 C3 124.54(12) 4_466 2_664 ?
O1 Rb1 C3 84.94(11) . 2_664 ?
O7 Rb1 C3 70.76(16) . 2_664 ?
O3 Rb1 C3 18.67(12) 2_664 2_664 ?
O1 Rb1 C3 121.68(12) 2_665 2_664 ?
C1 Rb1 C3 51.86(13) 2_664 2_664 ?
C1 Rb1 C3 95.95(12) . 2_664 ?
O6 Rb1 C3 128.46(11) 2_664 2_664 ?
O3 Rb1 C2 158.79(12) . 2_664 ?
O2 Rb1 C2 39.14(11) 2_664 2_664 ?
O2 Rb1 C2 88.01(11) 4_466 2_664 ?
O1 Rb1 C2 111.48(11) . 2_664 ?
O7 Rb1 C2 99.33(17) . 2_664 ?
O3 Rb1 C2 48.60(11) 2_664 2_664 ?
O1 Rb1 C2 126.29(11) 2_665 2_664 ?
C1 Rb1 C2 23.98(12) 2_664 2_664 ?
C1 Rb1 C2 129.11(12) . 2_664 ?
O6 Rb1 C2 98.12(14) 2_664 2_664 ?
C3 Rb1 C2 40.02(12) 2_664 2_664 ?
O3 Rb2 O3 166.43(16) 3_656 . ?
O3 Rb2 O2 86.73(12) 3_656 2_665 ?
O3 Rb2 O2 102.75(12) . 2_665 ?
O3 Rb2 O2 102.75(12) 3_656 4_466 ?
O3 Rb2 O2 86.73(12) . 4_466 ?
O2 Rb2 O2 92.32(16) 2_665 4_466 ?
O3 Rb2 O1 123.76(11) 3_656 2_665 ?
O3 Rb2 O1 68.93(11) . 2_665 ?
O2 Rb2 O1 42.91(11) 2_665 2_665 ?
O2 Rb2 O1 65.31(11) 4_466 2_665 ?
O3 Rb2 O1 68.93(11) 3_656 4_466 ?
O3 Rb2 O1 123.76(11) . 4_466 ?
O2 Rb2 O1 65.31(11) 2_665 4_466 ?
O2 Rb2 O1 42.91(11) 4_466 4_466 ?
O1 Rb2 O1 67.74(14) 2_665 4_466 ?
O3 Rb2 O4 43.03(11) 3_656 3_656 ?
O3 Rb2 O4 123.44(11) . 3_656 ?
O2 Rb2 O4 113.33(12) 2_665 3_656 ?
O2 Rb2 O4 131.21(12) 4_466 3_656 ?
O1 Rb2 O4 155.72(11) 2_665 3_656 ?
O1 Rb2 O4 110.67(10) 4_466 3_656 ?
O3 Rb2 O4 123.44(11) 3_656 . ?
O3 Rb2 O4 43.03(11) . . ?
O2 Rb2 O4 131.21(12) 2_665 . ?
O2 Rb2 O4 113.33(12) 4_466 . ?
O1 Rb2 O4 110.67(10) 2_665 . ?
O1 Rb2 O4 155.72(11) 4_466 . ?
O4 Rb2 O4 80.81(15) 3_656 . ?
O3 Rb2 C3 21.33(13) 3_656 3_656 ?
O3 Rb2 C3 145.11(13) . 3_656 ?
O2 Rb2 C3 102.57(13) 2_665 3_656 ?
O2 Rb2 C3 115.75(13) 4_466 3_656 ?
O1 Rb2 C3 143.50(12) 2_665 3_656 ?
O1 Rb2 C3 88.72(12) 4_466 3_656 ?
O4 Rb2 C3 22.09(12) 3_656 3_656 ?
O4 Rb2 C3 102.11(12) . 3_656 ?
O3 Rb2 C3 145.12(13) 3_656 . ?
O3 Rb2 C3 21.33(13) . . ?
O2 Rb2 C3 115.75(13) 2_665 . ?
O2 Rb2 C3 102.57(13) 4_466 . ?
O1 Rb2 C3 88.72(12) 2_665 . ?
O1 Rb2 C3 143.50(12) 4_466 . ?
O4 Rb2 C3 102.11(12) 3_656 . ?
O4 Rb2 C3 22.09(12) . . ?
C3 Rb2 C3 123.85(19) 3_656 . ?
O3 Rb2 C1 103.42(13) 3_656 2_665 ?
O3 Rb2 C1 88.24(13) . 2_665 ?
O2 Rb2 C1 21.62(12) 2_665 2_665 ?
O2 Rb2 C1 75.42(12) 4_466 2_665 ?
O1 Rb2 C1 21.97(12) 2_665 2_665 ?
O1 Rb2 C1 60.74(11) 4_466 2_665 ?
O4 Rb2 C1 134.87(13) 3_656 2_665 ?
O4 Rb2 C1 126.40(12) . 2_665 ?
C3 Rb2 C1 121.92(14) 3_656 2_665 ?
C3 Rb2 C1 105.90(13) . 2_665 ?
O3 Rb2 C1 88.24(13) 3_656 4_466 ?
O3 Rb2 C1 103.42(13) . 4_466 ?
O2 Rb2 C1 75.42(12) 2_665 4_466 ?
O2 Rb2 C1 21.62(12) 4_466 4_466 ?
O1 Rb2 C1 60.74(11) 2_665 4_466 ?
O1 Rb2 C1 21.97(12) 4_466 4_466 ?
O4 Rb2 C1 126.40(12) 3_656 4_466 ?
O4 Rb2 C1 134.87(13) . 4_466 ?
C3 Rb2 C1 105.91(13) 3_656 4_466 ?
C3 Rb2 C1 121.92(14) . 4_466 ?
C1 Rb2 C1 62.95(17) 2_665 4_466 ?
O5 Rb31 Rb31 55.1(3) 5_667 3_656 ?
O5 Rb31 O4 130.5(4) 5_667 . ?
Rb31 Rb31 O4 90.8(3) 3_656 . ?
O5 Rb31 O4 77.9(3) 5_667 7_566 ?
Rb31 Rb31 O4 121.3(3) 3_656 7_566 ?
O4 Rb31 O4 147.5(3) . 7_566 ?
O5 Rb31 Rb31 88.9(3) 5_667 5_667 ?
Rb31 Rb31 Rb31 77.6(3) 3_656 5_667 ?
O4 Rb31 Rb31 120.7(4) . 5_667 ?
O4 Rb31 Rb31 67.4(2) 7_566 5_667 ?
O5 Rb31 O4 98.4(3) 5_667 3_656 ?
Rb31 Rb31 O4 51.6(2) 3_656 3_656 ?
O4 Rb31 O4 80.6(2) . 3_656 ?
O4 Rb31 O4 114.2(2) 7_566 3_656 ?
Rb31 Rb31 O4 46.82(18) 5_667 3_656 ?
O5 Rb31 C3 76.1(3) 5_667 7_566 ?
Rb31 Rb31 C3 128.03(19) 3_656 7_566 ?
O4 Rb31 C3 138.6(2) . 7_566 ?
O4 Rb31 C3 18.07(14) 7_566 7_566 ?
Rb31 Rb31 C3 85.4(2) 5_667 7_566 ?
O4 Rb31 C3 132.3(2) 3_656 7_566 ?
O5 Rb31 O6 17.5(3) 5_667 6_557 ?
Rb31 Rb31 O6 72.58(11) 3_656 6_557 ?
O4 Rb31 O6 138.5(3) . 6_557 ?
O4 Rb31 O6 64.32(17) 7_566 6_557 ?
Rb31 Rb31 O6 93.2(2) 5_667 6_557 ?
O4 Rb31 O6 113.43(18) 3_656 6_557 ?
C3 Rb31 O6 59.62(15) 7_566 6_557 ?
O5 Rb31 Rb31 83.1(3) 5_667 7_565 ?
Rb31 Rb31 Rb31 67.5(4) 3_656 7_565 ?
O4 Rb31 Rb31 48.70(16) . 7_565 ?
O4 Rb31 Rb31 144.5(4) 7_566 7_565 ?
Rb31 Rb31 Rb31 142.3(2) 5_667 7_565 ?
O4 Rb31 Rb31 97.96(17) 3_656 7_565 ?
C3 Rb31 Rb31 127.4(3) 7_566 7_565 ?
O6 Rb31 Rb31 90.0(3) 6_557 7_565 ?
O5 Rb31 Rb31 108.4(2) 5_667 7_566 ?
Rb31 Rb31 Rb31 112.5(4) 3_656 7_566 ?
O4 Rb31 Rb31 118.3(4) . 7_566 ?
O4 Rb31 Rb31 48.19(14) 7_566 7_566 ?
Rb31 Rb31 Rb31 34.8(2) 5_667 7_566 ?
O4 Rb31 Rb31 73.5(2) 3_656 7_566 ?
C3 Rb31 Rb31 64.20(16) 7_566 7_566 ?
O6 Rb31 Rb31 103.2(2) 6_557 7_566 ?
Rb31 Rb31 Rb31 166.3(5) 7_565 7_566 ?
O5 Rb31 S2 123.1(4) 5_667 . ?
Rb31 Rb31 S2 130.3(4) 3_656 . ?
O4 Rb31 S2 50.60(13) . . ?
O4 Rb31 S2 103.27(18) 7_566 . ?
Rb31 Rb31 S2 145.1(4) 5_667 . ?
O4 Rb31 S2 128.9(2) 3_656 . ?
C3 Rb31 S2 89.17(16) 7_566 . ?
O6 Rb31 S2 113.5(2) 6_557 . ?
Rb31 Rb31 S2 63.31(10) 7_565 . ?
Rb31 Rb31 S2 113.44(18) 7_566 . ?
O5 Rb31 S2 119.0(4) 5_667 7_566 ?
Rb31 Rb31 S2 168.6(4) 3_656 7_566 ?
O4 Rb31 S2 99.6(2) . 7_566 ?
O4 Rb31 S2 48.03(13) 7_566 7_566 ?
Rb31 Rb31 S2 93.0(3) 5_667 7_566 ?
O4 Rb31 S2 125.5(3) 3_656 7_566 ?
C3 Rb31 S2 43.54(11) 7_566 7_566 ?
O6 Rb31 S2 101.87(15) 6_557 7_566 ?
Rb31 Rb31 S2 123.01(10) 7_565 7_566 ?
Rb31 Rb31 S2 58.48(10) 7_566 7_566 ?
S2 Rb31 S2 60.85(9) . 7_566 ?
O5 Rb32 O4 129.1(3) . . ?
O5 Rb32 Rb32 63.8(3) . 5_667 ?
O4 Rb32 Rb32 132.4(2) . 5_667 ?
O5 Rb32 O4 95.1(3) . 7_566 ?
O4 Rb32 O4 135.6(2) . 7_566 ?
O5 Rb32 O5 121.3(2) . 5_667 ?
O4 Rb32 O5 92.8(2) . 5_667 ?
O4 Rb32 O5 61.3(2) 7_566 5_667 ?
O5 Rb32 O4 60.80(14) . 3_656 ?
O4 Rb32 O4 87.14(15) . 3_656 ?
O4 Rb32 O4 123.52(12) 7_566 3_656 ?
O5 Rb32 O4 87.45(18) 5_667 3_656 ?
O5 Rb32 O7 62.5(3) . 2_665 ?
O4 Rb32 O7 82.50(17) . 2_665 ?
O4 Rb32 O7 122.3(2) 7_566 2_665 ?
O5 Rb32 O7 175.3(2) 5_667 2_665 ?
O4 Rb32 O7 92.45(19) 3_656 2_665 ?
O5 Rb32 Rb32 110.71(13) . 3_656 ?
O4 Rb32 Rb32 57.74(14) . 3_656 ?
O4 Rb32 Rb32 115.10(12) 7_566 3_656 ?
O5 Rb32 Rb32 54.28(19) 5_667 3_656 ?
O4 Rb32 Rb32 50.31(11) 3_656 3_656 ?
O7 Rb32 Rb32 122.51(15) 2_665 3_656 ?
O5 Rb32 S2 102.64(14) . 7_566 ?
O4 Rb32 S2 106.42(12) . 7_566 ?
O4 Rb32 S2 52.13(10) 7_566 7_566 ?
O5 Rb32 S2 101.18(19) 5_667 7_566 ?
O4 Rb32 S2 163.35(16) 3_656 7_566 ?
O7 Rb32 S2 80.11(16) 2_665 7_566 ?
O5 Rb32 C3 122.6(3) . . ?
O4 Rb32 C3 15.87(13) . . ?
Rb32 Rb32 C3 146.90(18) 5_667 . ?
O4 Rb32 C3 136.92(17) 7_566 . ?
O5 Rb32 C3 106.95(18) 5_667 . ?
O4 Rb32 C3 94.93(14) 3_656 . ?
O7 Rb32 C3 68.39(16) 2_665 . ?
Rb32 Rb32 C3 73.00(13) 3_656 . ?
S2 Rb32 C3 96.10(11) 7_566 . ?
O5 Rb32 Rb32 50.0(3) . 7_566 ?
O4 Rb32 Rb32 167.21(14) . 7_566 ?
O4 Rb32 Rb32 46.55(11) 7_566 7_566 ?
O5 Rb32 Rb32 97.50(18) 5_667 7_566 ?
O4 Rb32 Rb32 100.80(11) 3_656 7_566 ?
O7 Rb32 Rb32 87.12(17) 2_665 7_566 ?
S2 Rb32 Rb32 64.20(6) 7_566 7_566 ?
C3 Rb32 Rb32 151.44(14) . 7_566 ?
O5 Rb32 Rb32 155.43(6) . 7_565 ?
O4 Rb32 Rb32 48.19(9) . 7_565 ?
O4 Rb32 Rb32 93.7(2) 7_566 7_565 ?
O5 Rb32 Rb32 46.05(15) 5_667 7_565 ?
O4 Rb32 Rb32 95.36(10) 3_656 7_565 ?
O7 Rb32 Rb32 129.35(15) 2_665 7_565 ?
S2 Rb32 Rb32 100.88(11) 7_566 7_565 ?
C3 Rb32 Rb32 61.11(10) . 7_565 ?
C2 S1 C5 94.9(3) . . ?
C2 S1 Rb1 92.50(18) . 4_566 ?
C5 S1 Rb1 153.55(18) . 4_566 ?
C5 S2 C4 94.4(3) . . ?
C5 S2 Rb32 136.15(19) . 7_565 ?
C4 S2 Rb32 97.78(19) . 7_565 ?
C5 S2 Rb31 164.9(2) . . ?
C4 S2 Rb31 100.2(2) . . ?
C5 S2 Rb31 128.7(2) . 7_565 ?
C4 S2 Rb31 80.8(2) . 7_565 ?
Rb31 S2 Rb31 58.21(9) . 7_565 ?
C5 S2 Rb32 159.45(19) . . ?
C4 S2 Rb32 90.45(18) . . ?
Rb32 S2 Rb32 62.44(6) 7_565 . ?
C1 O1 Rb1 103.9(3) . . ?
C1 O1 Rb1 162.6(3) . 2_664 ?
Rb1 O1 Rb1 91.12(10) . 2_664 ?
C1 O1 Rb2 88.9(3) . 2_664 ?
Rb1 O1 Rb2 88.66(10) . 2_664 ?
Rb1 O1 Rb2 82.75(9) 2_664 2_664 ?
C1 O2 Rb1 107.7(3) . 2_665 ?
C1 O2 Rb1 126.4(3) . 4_566 ?
Rb1 O2 Rb1 104.96(13) 2_665 4_566 ?
C1 O2 Rb2 97.4(3) . 2_664 ?
Rb1 O2 Rb2 134.73(15) 2_665 2_664 ?
Rb1 O2 Rb2 88.18(11) 4_566 2_664 ?
C3 O3 Rb1 149.1(4) . . ?
C3 O3 Rb2 102.5(3) . . ?
Rb1 O3 Rb2 93.00(12) . . ?
C3 O3 Rb1 109.7(4) . 2_665 ?
Rb1 O3 Rb1 95.43(12) . 2_665 ?
Rb2 O3 Rb1 94.10(12) . 2_665 ?
C3 O4 Rb31 143.9(4) . . ?
C3 O4 Rb31 118.3(4) . 7_565 ?
Rb31 O4 Rb31 83.11(13) . 7_565 ?
C3 O4 Rb32 125.8(4) . . ?
C3 O4 Rb32 132.5(4) . 7_565 ?
Rb31 O4 Rb32 58.8(2) . 7_565 ?
Rb31 O4 Rb32 25.92(18) 7_565 7_565 ?
C3 O4 Rb32 156.7(4) . 3_656 ?
Rb31 O4 Rb32 58.73(18) . 3_656 ?
Rb31 O4 Rb32 58.87(16) 7_565 3_656 ?
C3 O4 Rb2 85.7(3) . . ?
Rb31 O4 Rb2 104.4(2) . . ?
Rb31 O4 Rb2 127.5(2) 7_565 . ?
Rb32 O4 Rb2 85.15(14) . . ?
Rb32 O4 Rb2 137.00(16) 7_565 . ?
Rb32 O4 Rb2 80.71(11) 3_656 . ?
C3 O4 Rb31 174.5(4) . 3_656 ?
Rb31 O4 Rb31 37.6(3) . 3_656 ?
Rb31 O4 Rb31 65.8(2) 7_565 3_656 ?
Rb2 O4 Rb31 88.89(14) . 3_656 ?
Rb31 O5 Rb31 69.8(7) 5_667 7_566 ?
Rb31 O5 Rb32 69.5(4) 5_667 3_657 ?
Rb31 O5 Rb32 73.6(4) 7_566 3_657 ?
Rb32 O5 Rb32 134.7(6) 3_657 . ?
Rb31 O5 Rb32 15.1(2) 5_667 5_667 ?
Rb31 O5 Rb32 68.5(5) 7_566 5_667 ?
Rb31 O5 Rb32 68.5(5) 5_667 7_566 ?
Rb31 O5 Rb32 15.1(2) 7_566 7_566 ?
Rb1 O6 Rb1 79.7(3) 2_665 4_566 ?
Rb1 O6 Rb31 157.6(2) 2_665 6_667 ?
Rb1 O6 Rb31 122.75(12) 4_566 6_667 ?
Rb1 O6 Rb31 122.75(12) 2_665 8_765 ?
Rb1 O6 Rb31 157.6(2) 4_566 8_765 ?
Rb31 O6 Rb31 34.8(2) 6_667 8_765 ?
Rb1 O7 Rb32 123.8(2) . 2_664 ?
Rb1 O7 Rb2 80.10(17) . 2_664 ?
O2 C1 O1 126.6(5) . . ?
O2 C1 C2 116.6(5) . . ?
O1 C1 C2 116.7(5) . . ?
O2 C1 Rb2 61.0(3) . 2_664 ?
O1 C1 Rb2 69.2(3) . 2_664 ?
C2 C1 Rb2 157.3(3) . 2_664 ?
O2 C1 Rb1 52.3(3) . 2_665 ?
O1 C1 Rb1 132.0(3) . 2_665 ?
C2 C1 Rb1 87.8(3) . 2_665 ?
Rb2 C1 Rb1 104.32(14) 2_664 2_665 ?
O2 C1 Rb1 94.1(3) . . ?
O1 C1 Rb1 55.9(3) . . ?
C2 C1 Rb1 124.9(3) . . ?
Rb2 C1 Rb1 77.18(11) 2_664 . ?
Rb1 C1 Rb1 76.19(10) 2_665 . ?
C4 C2 C1 126.2(5) . . ?
C4 C2 S1 116.9(4) . . ?
C1 C2 S1 116.8(4) . . ?
C4 C2 Rb1 84.4(3) . 2_665 ?
C1 C2 Rb1 68.3(3) . 2_665 ?
S1 C2 Rb1 119.9(2) . 2_665 ?
O3 C3 O4 126.4(5) . . ?
O3 C3 C4 117.0(5) . . ?
O4 C3 C4 116.5(5) . . ?
O3 C3 Rb2 56.1(3) . . ?
O4 C3 Rb2 72.2(3) . . ?
C4 C3 Rb2 160.3(4) . . ?
O3 C3 Rb31 131.8(4) . 7_565 ?
O4 C3 Rb31 43.6(3) . 7_565 ?
C4 C3 Rb31 95.4(3) . 7_565 ?
Rb2 C3 Rb31 102.01(17) . 7_565 ?
O3 C3 Rb1 51.7(3) . 2_665 ?
O4 C3 Rb1 130.9(4) . 2_665 ?
C4 C3 Rb1 85.8(3) . 2_665 ?
Rb2 C3 Rb1 75.91(11) . 2_665 ?
Rb31 C3 Rb1 174.1(2) 7_565 2_665 ?
O3 C3 Rb32 121.4(4) . . ?
O4 C3 Rb32 38.3(3) . . ?
C4 C3 Rb32 104.8(3) . . ?
Rb2 C3 Rb32 70.53(12) . . ?
Rb1 C3 Rb32 95.87(15) 2_665 . ?
C2 C4 C3 126.1(5) . . ?
C2 C4 S2 117.6(4) . . ?
C3 C4 S2 116.1(4) . . ?
C5 C5 S2 123.6(6) 5_766 . ?
C5 C5 S1 122.8(6) 5_766 . ?
S2 C5 S1 113.6(3) . . ?

_refine_diff_density_max         1.319
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_MOF-2
_database_code_depnum_ccdc_archive 'CCDC 2060696'
loop_
_audit_author_name
_audit_author_address
'Ashok Yadav'
;Department of Chemistry, Clemson University
United States of America
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 K4 O12 S4'
_chemical_formula_weight         604.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   21.6112(12)
_cell_length_b                   13.0967(7)
_cell_length_c                   7.3463(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.934(2)
_cell_angle_gamma                90
_cell_volume                     2059.36(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    208(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      30.37

_exptl_crystal_description       column
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   0.6583
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      208(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            28017
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3643
_reflns_number_gt                2983
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0965P)²+15.9537P] 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_number_reflns         3643
_refine_ls_number_parameters     355
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1907
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.060
_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
K1 K 1.07518(6) 0.25659(11) -0.00218(19) 0.0272(4) Uani 1 1 d . . . . .
K2 K 1.04743(6) -0.04114(10) 0.26545(18) 0.0225(4) Uani 1 1 d . . . . .
K3 K 0.54688(6) 0.04150(10) 0.27005(18) 0.0213(4) Uani 1 1 d . . . . .
K4 K 0.42869(6) 0.24680(10) 0.51469(18) 0.0239(4) Uani 1 1 d . . . . .
C5 C 0.7733(3) 0.2251(5) 0.1903(11) 0.0061(16) Uani 0.753(13) 1 d . U P A 1
C6 C 0.7214(3) 0.2790(5) 0.2088(12) 0.0061(16) Uani 0.753(13) 1 d . U P A 1
S1 S 0.84342(12) 0.27978(19) 0.1426(6) 0.0114(8) Uani 0.753(13) 1 d . U P A 1
S2 S 0.77593(15) 0.0915(2) 0.2112(6) 0.0124(8) Uani 0.753(13) 1 d . U P A 1
S3 S 0.71749(14) 0.4133(2) 0.1858(6) 0.0118(8) Uani 0.753(13) 1 d . U P A 1
S4 S 0.65156(12) 0.2226(2) 0.2475(5) 0.0092(7) Uani 0.753(13) 1 d . U P A 1
C5' C 0.7781(16) 0.225(3) 0.284(5) 0.039(6) Uani 0.247(13) 1 d . U P A 2
C6' C 0.7250(14) 0.280(3) 0.298(6) 0.037(6) Uani 0.247(13) 1 d . U P A 2
S1' S 0.8475(6) 0.2810(11) 0.232(4) 0.052(4) Uani 0.247(13) 1 d . U P A 2
S2' S 0.7820(7) 0.0878(13) 0.292(3) 0.048(4) Uani 0.247(13) 1 d . U P A 2
S3' S 0.7230(7) 0.4115(12) 0.269(3) 0.047(4) Uani 0.247(13) 1 d . U P A 2
S4' S 0.6551(6) 0.2192(10) 0.334(3) 0.046(3) Uani 0.247(13) 1 d . U P A 2
O1 O 0.98047(19) 0.2625(3) 0.2092(6) 0.0240(10) Uani 1 1 d . . . . .
O2 O 0.98133(19) 0.1055(3) 0.0946(6) 0.0215(9) Uani 1 1 d . . . . .
O3 O 0.9296(2) -0.0324(4) 0.3786(6) 0.0341(12) Uani 1 1 d . . . . .
O4 O 0.8632(4) -0.0919(7) 0.1238(18) 0.034(3) Uani 0.58(3) 1 d . U P B 1
O4' O 0.8546(5) -0.0994(9) 0.217(2) 0.027(4) Uani 0.42(3) 1 d . U P B 2
O5 O 0.6394(3) 0.5923(4) 0.3597(10) 0.0572(18) Uani 1 1 d . . . . .
O6 O 0.5712(2) 0.5468(4) 0.1175(7) 0.0316(11) Uani 1 1 d . . . . .
O7 O 0.52374(19) 0.3991(3) 0.4033(6) 0.0208(9) Uani 1 1 d . . . . .
O8 O 0.52360(18) 0.2390(3) 0.3021(6) 0.0207(9) Uani 1 1 d . . . . .
C1 C 0.9552(2) 0.1786(4) 0.1611(7) 0.0137(11) Uani 1 1 d . . . . .
C2 C 0.8879(3) 0.1676(4) 0.1862(8) 0.0158(12) Uani 1 1 d . . . . .
C3 C 0.8572(3) 0.0816(4) 0.2200(8) 0.0185(13) Uani 1 1 d . . . . .
C4 C 0.8848(3) -0.0230(5) 0.2560(9) 0.0219(13) Uani 1 1 d . . . . .
C7 C 0.6423(3) 0.4229(4) 0.2534(8) 0.0163(12) Uani 1 1 d . . . . .
C8 C 0.6127(2) 0.3372(4) 0.2834(8) 0.0135(11) Uani 1 1 d . . . . .
C9 C 0.5480(2) 0.3253(4) 0.3341(7) 0.0118(11) Uani 1 1 d . . . . .
C10 C 0.6146(3) 0.5295(4) 0.2415(9) 0.0220(14) Uani 1 1 d . . . . .
O1S O 0.8573(3) 0.8877(4) 0.7278(8) 0.0477(14) Uani 1 1 d . . . . .
O2S O 0.6393(2) -0.1113(4) 0.2542(8) 0.0434(13) Uani 1 1 d . . . . .
O3S O 0.7633(6) 0.8496(8) 0.422(2) 0.054(3) Uani 0.5 1 d . . P . .
O5S O 0.7415(9) 0.6518(18) 0.524(3) 0.091(7) Uani 0.5 1 d . . P . .
O4S O 0.7645(7) 0.6458(12) 0.451(2) 0.049(4) Uani 0.5 1 d . . P . .
O6S O 0.7362(12) 0.842(2) 0.542(4) 0.156(10) Uani 0.5 1 d . U P . .


_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
K1 O1 2.736(4) . ?
K1 O4 2.747(10) 3_755 ?
K1 O1 2.747(5) 4_565 ?
K1 O1S 2.914(6) 2_745 ?
K1 O3 2.916(5) 2_755 ?
K1 O2 2.989(4) . ?
K1 O1S 2.992(6) 3_766 ?
K1 O4' 3.063(13) 2_755 ?
K1 O4' 3.111(14) 3_755 ?
K1 C1 3.172(5) . ?
K1 C1 3.434(6) 4_565 ?
K1 C4 3.452(6) 2_755 ?
K2 O2 2.609(4) . ?
K2 O1 2.654(4) 2_745 ?
K2 O2 2.764(4) 3_755 ?
K2 O3 2.767(5) 3_756 ?
K2 O3 2.789(5) . ?
K2 O1S 2.873(6) 3_766 ?
K2 S1' 3.252(13) 2_745 ?
K2 S1 3.329(3) 2_745 ?
K2 C4 3.513(6) . ?
K2 C1 3.525(6) . ?
K3 O7 2.625(4) 2_645 ?
K3 O8 2.652(4) . ?
K3 O7 2.783(4) 4_565 ?
K3 O6 2.785(5) 4_566 ?
K3 O6 2.789(5) 2_645 ?
K3 O2S 2.841(6) . ?
K3 S4' 3.287(14) . ?
K3 S4 3.298(3) . ?
K3 C10 3.482(6) 2_645 ?
K3 C9 3.518(5) 2_645 ?
K3 K4 4.0506(19) 4_565 ?
K3 K4 4.0994(19) 3_656 ?
K4 O8 2.739(4) 4_566 ?
K4 O8 2.746(4) . ?
K4 O6 2.794(5) 2_645 ?
K4 O5 2.799(5) 3_666 ?
K4 O2S 2.952(6) 2_655 ?
K4 O2S 2.981(6) 3_656 ?
K4 O7 3.055(4) . ?
K4 C9 3.227(6) . ?
K4 C9 3.373(5) 4_566 ?
K4 C10 3.468(6) 2_645 ?
K4 K4 3.6741(2) 4_566 ?
K4 K4 3.6741(2) 4_565 ?
C5 C6 1.347(10) . ?
C5 S1 1.755(7) . ?
C5 S2 1.756(8) . ?
C6 S4 1.739(7) . ?
C6 S3 1.768(8) . ?
S1 C2 1.761(6) . ?
S2 C3 1.754(6) . ?
S3 C7 1.768(6) . ?
S4 C8 1.758(6) . ?
C5' C6' 1.37(5) . ?
C5' S1' 1.76(4) . ?
C5' S2' 1.79(4) . ?
C6' S3' 1.74(4) . ?
C6' S4' 1.76(3) . ?
S1' C2 1.780(15) . ?
S2' C3 1.780(17) . ?
S3' C7 1.738(15) . ?
S4' C8 1.809(15) . ?
O1 C1 1.256(7) . ?
O2 C1 1.246(7) . ?
O3 C4 1.233(8) . ?
O4 C4 1.360(12) . ?
O4' C4 1.207(13) . ?
O5 C10 1.260(8) . ?
O6 C10 1.235(8) . ?
O7 C9 1.242(7) . ?
O8 C9 1.256(7) . ?
C1 C2 1.497(7) . ?
C2 C3 1.347(8) . ?
C3 C4 1.503(8) . ?
C7 C8 1.325(8) . ?
C7 C10 1.517(8) . ?
C8 C9 1.502(7) . ?
O3S O6S 1.12(3) . ?
O5S O4S 0.79(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O4 129.8(3) . 3_755 ?
O1 K1 O1 84.52(12) . 4_565 ?
O4 K1 O1 91.2(2) 3_755 4_565 ?
O1 K1 O1S 141.17(15) . 2_745 ?
O4 K1 O1S 88.5(3) 3_755 2_745 ?
O1 K1 O1S 89.60(15) 4_565 2_745 ?
O1 K1 O3 74.65(13) . 2_755 ?
O4 K1 O3 152.2(2) 3_755 2_755 ?
O1 K1 O3 105.79(14) 4_565 2_755 ?
O1S K1 O3 70.16(15) 2_745 2_755 ?
O1 K1 O2 45.43(12) . . ?
O4 K1 O2 86.1(2) 3_755 . ?
O1 K1 O2 70.46(12) 4_565 . ?
O1S K1 O2 159.22(16) 2_745 . ?
O3 K1 O2 119.97(13) 2_755 . ?
O1 K1 O1S 88.23(15) . 3_766 ?
O4 K1 O1S 60.7(3) 3_755 3_766 ?
O1 K1 O1S 134.81(15) 4_565 3_766 ?
O1S K1 O1S 121.3(2) 2_745 3_766 ?
O3 K1 O1S 115.06(16) 2_755 3_766 ?
O2 K1 O1S 72.88(14) . 3_766 ?
O1 K1 O4' 86.1(3) . 2_755 ?
O4 K1 O4' 119.3(2) 3_755 2_755 ?
O1 K1 O4' 146.1(2) 4_565 2_755 ?
O1S K1 O4' 77.7(3) 2_745 2_755 ?
O3 K1 O4' 40.4(2) 2_755 2_755 ?
O2 K1 O4' 122.2(3) . 2_755 ?
O1S K1 O4' 77.2(2) 3_766 2_755 ?
O1 K1 O4' 139.6(3) . 3_755 ?
O4 K1 O4' 12.6(2) 3_755 3_755 ?
O1 K1 O4' 85.0(2) 4_565 3_755 ?
O1S K1 O4' 77.5(3) 2_745 3_755 ?
O3 K1 O4' 145.6(3) 2_755 3_755 ?
O2 K1 O4' 94.4(3) . 3_755 ?
O1S K1 O4' 72.3(3) 3_766 3_755 ?
O1 K1 C1 23.05(13) . . ?
O4 K1 C1 109.2(3) 3_755 . ?
O1 K1 C1 72.64(14) 4_565 . ?
O1S K1 C1 154.74(16) 2_745 . ?
O3 K1 C1 97.00(14) 2_755 . ?
O2 K1 C1 23.08(13) . . ?
O1S K1 C1 83.71(15) 3_766 . ?
O4' K1 C1 107.0(3) 2_755 . ?
O4' K1 C1 117.4(3) 3_755 . ?
O1 K1 C1 81.51(13) . 4_565 ?
O4 K1 C1 108.1(2) 3_755 4_565 ?
O1 K1 C1 19.71(13) 4_565 4_565 ?
O1S K1 C1 80.35(15) 2_745 4_565 ?
O3 K1 C1 86.25(14) 2_755 4_565 ?
O2 K1 C1 82.26(12) . 4_565 ?
O1S K1 C1 153.01(15) 3_766 4_565 ?
C1 K1 C1 77.09(13) . 4_565 ?
O1 K1 C4 80.31(13) . 2_755 ?
O4 K1 C4 136.8(2) 3_755 2_755 ?
O1 K1 C4 125.90(14) 4_565 2_755 ?
O1S K1 C4 72.35(16) 2_745 2_755 ?
O3 K1 C4 20.15(14) 2_755 2_755 ?
O2 K1 C4 123.92(13) . 2_755 ?
O1S K1 C4 96.39(16) 3_766 2_755 ?
C1 K1 C4 103.28(14) . 2_755 ?
C1 K1 C4 106.28(14) 4_565 2_755 ?
O2 K2 O1 129.21(14) . 2_745 ?
O2 K2 O2 74.22(14) . 3_755 ?
O1 K2 O2 75.43(13) 2_745 3_755 ?
O2 K2 O3 102.34(14) . 3_756 ?
O1 K2 O3 106.50(15) 2_745 3_756 ?
O2 K2 O3 176.43(14) 3_755 3_756 ?
O2 K2 O3 69.57(13) . . ?
O1 K2 O3 78.08(14) 2_745 . ?
O2 K2 O3 101.76(14) 3_755 . ?
O3 K2 O3 75.91(17) 3_756 . ?
O2 K2 O1S 80.62(15) . 3_766 ?
O1 K2 O1S 147.77(15) 2_745 3_766 ?
O2 K2 O1S 107.20(16) 3_755 3_766 ?
O3 K2 O1S 72.86(16) 3_756 3_766 ?
O3 K2 O1S 130.39(16) . 3_766 ?
O2 K2 S1' 149.9(4) . 2_745 ?
O1 K2 S1' 58.1(3) 2_745 2_745 ?
O2 K2 S1' 81.4(5) 3_755 2_745 ?
O3 K2 S1' 102.1(5) 3_756 2_745 ?
O3 K2 S1' 134.0(3) . 2_745 ?
O1S K2 S1' 90.1(3) 3_766 2_745 ?
O2 K2 S1 160.33(12) . 2_745 ?
O1 K2 S1 57.62(10) 2_745 2_745 ?
O2 K2 S1 92.22(11) 3_755 2_745 ?
O3 K2 S1 91.35(12) 3_756 2_745 ?
O3 K2 S1 128.28(12) . 2_745 ?
O1S K2 S1 90.19(13) 3_766 2_745 ?
O2 K2 C4 57.39(14) . . ?
O1 K2 C4 80.24(13) 2_745 . ?
O2 K2 C4 84.80(14) 3_755 . ?
O3 K2 C4 92.53(15) 3_756 . ?
O3 K2 C4 18.34(14) . . ?
O1S K2 C4 131.74(16) 3_766 . ?
S1' K2 C4 138.1(3) 2_745 . ?
S1 K2 C4 136.92(12) 2_745 . ?
O2 K2 C1 16.01(13) . . ?
O1 K2 C1 132.80(13) 2_745 . ?
O2 K2 C1 89.71(13) 3_755 . ?
O3 K2 C1 86.79(13) 3_756 . ?
O3 K2 C1 61.23(13) . . ?
O1S K2 C1 79.34(15) 3_766 . ?
S1' K2 C1 163.7(4) 2_745 . ?
S1 K2 C1 169.45(11) 2_745 . ?
C4 K2 C1 53.59(13) . . ?
O2 K2 K1 64.61(10) . 4_566 ?
O1 K2 K1 150.63(11) 2_745 4_566 ?
O2 K2 K1 132.44(10) 3_755 4_566 ?
O3 K2 K1 45.15(10) 3_756 4_566 ?
O3 K2 K1 85.74(11) . 4_566 ?
O1S K2 K1 45.18(12) 3_766 4_566 ?
S1 K2 K1 119.74(6) 2_745 4_566 ?
C4 K2 K1 92.02(11) . 4_566 ?
C1 K2 K1 52.80(9) . 4_566 ?
O2 K2 K1 90.24(10) . 3_755 ?
O1 K2 K1 40.45(10) 2_745 3_755 ?
O2 K2 K1 45.87(9) 3_755 3_755 ?
O3 K2 K1 134.05(12) 3_756 3_755 ?
O3 K2 K1 67.49(11) . 3_755 ?
O1S K2 K1 153.06(13) 3_766 3_755 ?
S1 K2 K1 90.25(6) 2_745 3_755 ?
C4 K2 K1 57.68(10) . 3_755 ?
C1 K2 K1 98.50(10) . 3_755 ?
K1 K2 K1 148.81(4) 4_566 3_755 ?
O7 K3 O8 129.14(14) 2_645 . ?
O7 K3 O7 73.38(14) 2_645 4_565 ?
O8 K3 O7 78.60(13) . 4_565 ?
O7 K3 O6 99.97(13) 2_645 4_566 ?
O8 K3 O6 109.74(14) . 4_566 ?
O7 K3 O6 171.63(13) 4_565 4_566 ?
O7 K3 O6 70.54(13) 2_645 2_645 ?
O8 K3 O6 75.94(13) . 2_645 ?
O7 K3 O6 103.32(14) 4_565 2_645 ?
O6 K3 O6 78.66(16) 4_566 2_645 ?
O7 K3 O2S 81.08(15) 2_645 . ?
O8 K3 O2S 146.48(15) . . ?
O7 K3 O2S 100.98(15) 4_565 . ?
O6 K3 O2S 72.58(15) 4_566 . ?
O6 K3 O2S 134.97(16) 2_645 . ?
O7 K3 S4' 158.0(4) 2_645 . ?
O8 K3 S4' 55.7(2) . . ?
O7 K3 S4' 88.3(4) 4_565 . ?
O6 K3 S4' 97.0(4) 4_566 . ?
O6 K3 S4' 127.0(3) 2_645 . ?
O2S K3 S4' 90.8(2) . . ?
O7 K3 S4 147.50(12) 2_645 . ?
O8 K3 S4 56.14(10) . . ?
O7 K3 S4 77.48(11) 4_565 . ?
O6 K3 S4 107.50(12) 4_566 . ?
O6 K3 S4 131.23(11) 2_645 . ?
O2S K3 S4 90.76(12) . . ?
O7 K3 C10 56.12(14) 2_645 2_645 ?
O8 K3 C10 81.05(13) . 2_645 ?
O7 K3 C10 86.75(14) 4_565 2_645 ?
O6 K3 C10 93.74(15) 4_566 2_645 ?
O6 K3 C10 18.88(14) 2_645 2_645 ?
O2S K3 C10 132.47(15) . 2_645 ?
S4 K3 C10 136.33(11) . 2_645 ?
O7 K3 C9 16.33(12) 2_645 2_645 ?
O8 K3 C9 133.81(13) . 2_645 ?
O7 K3 C9 89.59(12) 4_565 2_645 ?
O6 K3 C9 84.02(13) 4_566 2_645 ?
O6 K3 C9 63.54(13) 2_645 2_645 ?
O2S K3 C9 79.43(14) . 2_645 ?
S4 K3 C9 162.06(12) . 2_645 ?
C10 K3 C9 53.57(13) 2_645 2_645 ?
O7 K3 K4 88.53(10) 2_645 4_565 ?
O8 K3 K4 42.11(9) . 4_565 ?
O7 K3 K4 48.91(9) 4_565 4_565 ?
O6 K3 K4 137.36(11) 4_566 4_565 ?
O6 K3 K4 64.92(11) 2_645 4_565 ?
O2S K3 K4 149.88(13) . 4_565 ?
S4 K3 K4 82.96(6) . 4_565 ?
C10 K3 K4 56.90(10) 2_645 4_565 ?
C9 K3 K4 97.97(9) 2_645 4_565 ?
O7 K3 K4 64.41(10) 2_645 3_656 ?
O8 K3 K4 151.66(11) . 3_656 ?
O7 K3 K4 128.85(9) 4_565 3_656 ?
O6 K3 K4 42.80(10) 4_566 3_656 ?
O6 K3 K4 89.01(11) 2_645 3_656 ?
O2S K3 K4 46.64(11) . 3_656 ?
S4 K3 K4 128.99(7) . 3_656 ?
C10 K3 K4 92.47(10) 2_645 3_656 ?
C9 K3 K4 51.89(9) 2_645 3_656 ?
K4 K3 K4 148.05(4) 4_565 3_656 ?
O8 K4 O8 84.40(11) 4_566 . ?
O8 K4 O6 107.16(14) 4_566 2_645 ?
O8 K4 O6 74.39(13) . 2_645 ?
O8 K4 O5 93.82(15) 4_566 3_666 ?
O8 K4 O5 133.11(17) . 3_666 ?
O6 K4 O5 147.82(16) 2_645 3_666 ?
O8 K4 O2S 136.36(15) 4_566 2_655 ?
O8 K4 O2S 89.14(14) . 2_655 ?
O6 K4 O2S 112.46(16) 2_645 2_655 ?
O5 K4 O2S 60.69(19) 3_666 2_655 ?
O8 K4 O2S 88.69(14) 4_566 3_656 ?
O8 K4 O2S 140.15(14) . 3_656 ?
O6 K4 O2S 70.36(15) 2_645 3_656 ?
O5 K4 O2S 86.41(18) 3_666 3_656 ?
O2S K4 O2S 121.1(2) 2_655 3_656 ?
O8 K4 O7 72.70(12) 4_566 . ?
O8 K4 O7 44.71(11) . . ?
O6 K4 O7 119.10(13) 2_645 . ?
O5 K4 O7 90.00(15) 3_666 . ?
O2S K4 O7 72.59(13) 2_655 . ?
O2S K4 O7 160.78(14) 3_656 . ?
O8 K4 C9 74.89(13) 4_566 . ?
O8 K4 C9 22.48(13) . . ?
O6 K4 C9 96.71(14) 2_645 . ?
O5 K4 C9 112.46(17) 3_666 . ?
O2S K4 C9 82.92(14) 2_655 . ?
O2S K4 C9 155.37(15) 3_656 . ?
O7 K4 C9 22.59(12) . . ?
O8 K4 C9 20.55(12) 4_566 4_566 ?
O8 K4 C9 79.97(13) . 4_566 ?
O6 K4 C9 86.67(14) 2_645 4_566 ?
O5 K4 C9 111.58(16) 3_666 4_566 ?
O2S K4 C9 154.68(15) 2_655 4_566 ?
O2S K4 C9 80.04(14) 3_656 4_566 ?
O7 K4 C9 83.76(12) . 4_566 ?
C9 K4 C9 78.31(13) . 4_566 ?
O8 K4 C10 126.24(14) 4_566 2_645 ?
O8 K4 C10 80.06(13) . 2_645 ?
O6 K4 C10 19.13(14) 2_645 2_645 ?
O5 K4 C10 133.01(15) 3_666 2_645 ?
O2S K4 C10 94.67(16) 2_655 2_645 ?
O2S K4 C10 72.74(15) 3_656 2_645 ?
O7 K4 C10 122.09(13) . 2_645 ?
C9 K4 C10 102.08(14) . 2_645 ?
C9 K4 C10 105.71(14) 4_566 2_645 ?
O8 K4 K4 48.03(9) 4_566 4_566 ?
O8 K4 K4 132.27(9) . 4_566 ?
O6 K4 K4 111.65(12) 2_645 4_566 ?
O5 K4 K4 65.21(15) 3_666 4_566 ?
O2S K4 K4 125.85(12) 2_655 4_566 ?
O2S K4 K4 51.39(11) 3_656 4_566 ?
O7 K4 K4 110.23(9) . 4_566 ?
C9 K4 K4 120.93(10) . 4_566 ?
C9 K4 K4 54.31(9) 4_566 4_566 ?
C10 K4 K4 121.61(12) 2_645 4_566 ?
O8 K4 K4 131.73(9) 4_566 4_565 ?
O8 K4 K4 47.87(9) . 4_565 ?
O6 K4 K4 70.97(11) 2_645 4_565 ?
O5 K4 K4 112.64(16) 3_666 4_565 ?
O2S K4 K4 52.08(11) 2_655 4_565 ?
O2S K4 K4 130.63(12) 3_656 4_565 ?
O7 K4 K4 67.94(9) . 4_565 ?
C9 K4 K4 58.09(10) . 4_565 ?
C9 K4 K4 126.60(10) 4_566 4_565 ?
C10 K4 K4 60.88(11) 2_645 4_565 ?
K4 K4 K4 177.38(9) 4_566 4_565 ?
C6 C5 S1 124.0(6) . . ?
C6 C5 S2 122.1(6) . . ?
S1 C5 S2 113.9(4) . . ?
C5 C6 S4 123.1(6) . . ?
C5 C6 S3 122.8(6) . . ?
S4 C6 S3 114.0(4) . . ?
C5 S1 C2 95.1(3) . . ?
C5 S1 K2 148.7(3) . 2_755 ?
C2 S1 K2 101.4(2) . 2_755 ?
C3 S2 C5 95.6(3) . . ?
C6 S3 C7 94.4(3) . . ?
C6 S4 C8 96.1(3) . . ?
C6 S4 K3 158.6(3) . . ?
C8 S4 K3 105.1(2) . . ?
C6' C5' S1' 123(3) . . ?
C6' C5' S2' 124(3) . . ?
S1' C5' S2' 112.8(18) . . ?
C5' C6' S3' 121(3) . . ?
C5' C6' S4' 121(3) . . ?
S3' C6' S4' 117.2(19) . . ?
C5' S1' C2 98.4(13) . . ?
C2 S1' K2 103.7(5) . 2_755 ?
C3 S2' C5' 94.5(13) . . ?
C7 S3' C6' 95.9(13) . . ?
C6' S4' C8 90.3(13) . . ?
C6' S4' K3 155.0(13) . . ?
C8 S4' K3 104.2(6) . . ?
C1 O1 K2 140.6(4) . 2_755 ?
C1 O1 K1 98.4(3) . . ?
K2 O1 K1 105.19(15) 2_755 . ?
C1 O1 K1 112.8(4) . 4_566 ?
K2 O1 K1 100.74(14) 2_755 4_566 ?
K1 O1 K1 84.23(12) . 4_566 ?
C1 O2 K2 128.7(4) . . ?
C1 O2 K2 123.7(4) . 3_755 ?
K2 O2 K2 105.78(14) . 3_755 ?
C1 O2 K1 86.7(3) . . ?
K2 O2 K1 104.91(14) . . ?
K2 O2 K1 92.55(12) 3_755 . ?
C4 O3 K2 132.6(4) . 3_756 ?
C4 O3 K2 116.3(4) . . ?
K2 O3 K2 104.10(17) 3_756 . ?
C4 O3 K1 105.3(4) . 2_745 ?
K2 O3 K1 92.57(13) 3_756 2_745 ?
K2 O3 K1 97.26(14) . 2_745 ?
C4 O4 K1 128.3(6) . 3_755 ?
C4 O4' K1 98.4(7) . 2_745 ?
C4 O4' K1 112.6(9) . 3_755 ?
K1 O4' K1 73.1(2) 2_745 3_755 ?
C10 O5 K4 121.7(4) . 3_666 ?
C10 O6 K3 128.9(4) . 4_565 ?
C10 O6 K3 114.2(4) . 2_655 ?
K3 O6 K3 101.34(16) 4_565 2_655 ?
C10 O6 K4 113.0(4) . 2_655 ?
K3 O6 K4 94.58(14) 4_565 2_655 ?
K3 O6 K4 99.83(14) 2_655 2_655 ?
C9 O7 K3 127.2(3) . 2_655 ?
C9 O7 K3 125.7(3) . 4_566 ?
K3 O7 K3 106.62(14) 2_655 4_566 ?
C9 O7 K4 86.5(3) . . ?
K3 O7 K4 103.09(14) 2_655 . ?
K3 O7 K4 87.75(11) 4_566 . ?
C9 O8 K3 144.5(3) . . ?
C9 O8 K4 109.5(3) . 4_565 ?
K3 O8 K4 97.41(13) . 4_565 ?
C9 O8 K4 100.8(3) . . ?
K3 O8 K4 104.62(14) . . ?
K4 O8 K4 84.10(11) 4_565 . ?
O2 C1 O1 125.5(5) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 C2 116.2(5) . . ?
O2 C1 K1 70.2(3) . . ?
O1 C1 K1 58.6(3) . . ?
C2 C1 K1 159.4(4) . . ?
O2 C1 K1 97.7(3) . 4_566 ?
O1 C1 K1 47.5(3) . 4_566 ?
C2 C1 K1 125.8(3) . 4_566 ?
K1 C1 K1 67.51(11) . 4_566 ?
O2 C1 K2 35.3(3) . . ?
O1 C1 K2 116.2(3) . . ?
C2 C1 K2 115.1(3) . . ?
K1 C1 K2 82.98(12) . . ?
K1 C1 K2 72.36(11) 4_566 . ?
C3 C2 C1 127.9(5) . . ?
C3 C2 S1 117.4(4) . . ?
C1 C2 S1 114.4(4) . . ?
C3 C2 S1' 113.3(6) . . ?
C1 C2 S1' 117.0(6) . . ?
C2 C3 C4 126.9(5) . . ?
C2 C3 S2 116.6(5) . . ?
C4 C3 S2 116.4(4) . . ?
C2 C3 S2' 120.7(7) . . ?
C4 C3 S2' 110.2(7) . . ?
O4' C4 O3 115.9(8) . . ?
O3 C4 O4 127.8(6) . . ?
O4' C4 C3 121.7(7) . . ?
O3 C4 C3 118.1(5) . . ?
O4 C4 C3 113.0(6) . . ?
O3 C4 K1 54.6(3) . 2_745 ?
O4 C4 K1 81.7(5) . 2_745 ?
C3 C4 K1 156.8(4) . 2_745 ?
O4' C4 K2 117.1(7) . . ?
O3 C4 K2 45.4(3) . . ?
O4 C4 K2 102.3(5) . . ?
C3 C4 K2 115.9(3) . . ?
K1 C4 K2 75.86(12) 2_745 . ?
C8 C7 C10 126.4(5) . . ?
C8 C7 S3' 114.8(7) . . ?
C10 C7 S3' 117.9(7) . . ?
C8 C7 S3 118.1(4) . . ?
C10 C7 S3 114.8(4) . . ?
C7 C8 C9 128.0(5) . . ?
C7 C8 S4 116.5(4) . . ?
C9 C8 S4 115.4(4) . . ?
C7 C8 S4' 121.0(6) . . ?
C9 C8 S4' 108.7(6) . . ?
O7 C9 O8 125.9(5) . . ?
O7 C9 C8 118.7(5) . . ?
O8 C9 C8 115.4(5) . . ?
O7 C9 K4 70.9(3) . . ?
O8 C9 K4 56.7(3) . . ?
C8 C9 K4 163.3(3) . . ?
O7 C9 K4 100.2(3) . 4_565 ?
O8 C9 K4 49.9(3) . 4_565 ?
C8 C9 K4 120.3(3) . 4_565 ?
K4 C9 K4 67.60(11) . 4_565 ?
O7 C9 K3 36.5(3) . 2_655 ?
O8 C9 K3 117.8(3) . 2_655 ?
C8 C9 K3 113.4(3) . 2_655 ?
K4 C9 K3 82.57(12) . 2_655 ?
K4 C9 K3 72.97(10) 4_565 2_655 ?
O6 C10 O5 126.6(6) . . ?
O6 C10 C7 117.6(5) . . ?
O5 C10 C7 115.7(6) . . ?
O6 C10 K4 47.9(3) . 2_655 ?
O5 C10 K4 84.0(4) . 2_655 ?
C7 C10 K4 149.4(4) . 2_655 ?
O6 C10 K3 47.0(3) . 2_655 ?
O5 C10 K3 108.5(4) . 2_655 ?
C7 C10 K3 115.4(3) . 2_655 ?
K4 C10 K3 75.85(13) 2_655 2_655 ?
K2 O1S K1 90.44(16) 3_766 2_755 ?
K2 O1S K1 98.52(18) 3_766 3_766 ?
K1 O1S K1 77.00(14) 2_755 3_766 ?
K3 O2S K4 100.53(17) . 2_645 ?
K3 O2S K4 89.48(15) . 3_656 ?
K4 O2S K4 76.52(13) 2_645 3_656 ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.142



