# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_compound5
_database_code_depnum_ccdc_archive 'CCDC 1852230'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H22 F9 O15 Rb3 S3'
_chemical_formula_sum            'C13 H22 F9 O15 Rb3 S3'
_chemical_formula_weight         941.89
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Rb Rb -0.9393 2.9676 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.520(4)
_cell_length_b                   12.109(4)
_cell_length_c                   12.548(3)
_cell_angle_alpha                112.79(2)
_cell_angle_beta                 100.47(3)
_cell_angle_gamma                102.10(2)
_cell_volume                     1509.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.8
_cell_measurement_theta_min      3.8
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.169
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_correction_T_min  0.2706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X AREA, XRED32'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7068
_reflns_number_total             8793
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8793
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O1-H1
 0.83 with sigma of 0.02
 H6-O6
 0.83 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B),
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rb2 Rb 0.23364(2) 0.54638(2) 0.08394(2) 0.01853(6) Uani 1 1 d . . . . .
Rb1 Rb 0.65821(2) 0.69365(2) 0.28124(2) 0.01738(6) Uani 1 1 d . . . . .
Rb3 Rb 0.07160(2) 0.88345(2) 0.28706(2) 0.01959(6) Uani 1 1 d . . . . .
S3 S 0.19079(5) 0.97761(5) 0.61986(5) 0.01653(11) Uani 1 1 d . . . . .
S1 S 0.48098(6) 0.36137(5) 0.05714(5) 0.01774(11) Uani 1 1 d . . . . .
S2 S -0.03027(6) 0.56465(5) 0.22731(5) 0.01855(12) Uani 1 1 d . . . . .
O9 O 0.38943(19) 0.27785(18) -0.05629(16) 0.0281(4) Uani 1 1 d . . . . .
O15 O 0.16196(18) 1.07540(17) 0.71131(17) 0.0252(4) Uani 1 1 d . . . . .
O14 O 0.29642(18) 1.02055(17) 0.58425(18) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.40808(16) 0.70145(16) 0.33251(16) 0.0199(3) Uani 1 1 d . . . . .
F7 F 0.27007(18) 0.79118(16) 0.62365(17) 0.0371(4) Uani 1 1 d . . . . .
F8 F 0.14925(17) 0.83965(16) 0.73378(16) 0.0334(4) Uani 1 1 d . . . . .
O7 O 0.6009(2) 0.4170(2) 0.0517(2) 0.0392(5) Uani 1 1 d . . . . .
O5 O 0.10892(17) 0.88006(17) 0.06373(16) 0.0222(4) Uani 1 1 d . . . . .
O12 O -0.11400(18) 0.63809(18) 0.2497(2) 0.0299(4) Uani 1 1 d . . . . .
O13 O 0.08422(18) 0.88630(17) 0.52067(16) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.3857(2) 0.6193(2) 0.3881(2) 0.0221(5) Uani 1 1 d . . . . .
H4A H 0.3857 0.5348 0.3327 0.026 Uiso 1 1 calc R . . . .
H4B H 0.3021 0.6111 0.3997 0.026 Uiso 1 1 calc R . . . .
O2 O 0.59867(17) 0.66809(17) 0.49005(15) 0.0211(4) Uani 1 1 d . . . . .
F3 F 0.40663(19) 0.2041(2) 0.1450(2) 0.0464(5) Uani 1 1 d . . . . .
O8 O 0.4365(2) 0.44937(18) 0.14300(18) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.04834(18) 0.43156(16) 0.32809(15) 0.0350(4) Uani 1 1 d . . . . .
O10 O 0.09703(17) 0.63785(17) 0.25639(17) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.4793(2) 0.6627(3) 0.5083(2) 0.0232(5) Uani 1 1 d . . . . .
H3A H 0.4802 0.7469 0.5653 0.028 Uiso 1 1 calc R . . . .
H3B H 0.4570 0.6032 0.5430 0.028 Uiso 1 1 calc R . . . .
F9 F 0.33768(18) 0.95927(18) 0.79301(17) 0.0426(5) Uani 1 1 d . . . . .
F2 F 0.5506(3) 0.1707(2) 0.0619(2) 0.0627(7) Uani 1 1 d . . . . .
F1 F 0.59210(19) 0.3240(2) 0.23482(18) 0.0501(5) Uani 1 1 d . . . . .
F6 F 0.01705(19) 0.59711(16) 0.45033(15) 0.0367(4) Uani 1 1 d . . . . .
O1 O 0.84195(19) 0.82672(19) 0.53796(18) 0.0264(4) Uani 1 1 d D . . . .
O4 O 0.30194(16) 0.84128(15) 0.21311(15) 0.0198(3) Uani 1 1 d . . . . .
O6 O -0.13475(19) 0.74312(18) 0.04587(18) 0.0261(4) Uani 1 1 d D . . . .
O11 O -0.0720(2) 0.45344(19) 0.11428(18) 0.0396(6) Uani 1 1 d . . . . .
F5 F -0.13775(18) 0.43543(18) 0.3272(2) 0.0457(5) Uani 1 1 d . . . . .
C11 C 0.5085(3) 0.2590(3) 0.1270(3) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.3231(3) 0.9181(2) 0.1516(2) 0.0248(5) Uani 1 1 d . . . . .
H7A H 0.4036 0.9207 0.1337 0.030 Uiso 1 1 calc R . . . .
H7B H 0.3269 1.0052 0.2041 0.030 Uiso 1 1 calc R . . . .
C12 C -0.0258(3) 0.5041(2) 0.3395(2) 0.0231(5) Uani 1 1 d . . . . .
C8 C 0.2212(2) 0.8664(2) 0.0365(2) 0.0232(5) Uani 1 1 d . . . . .
H8A H 0.2424 0.9121 -0.0113 0.028 Uiso 1 1 calc R . . . .
H8B H 0.2108 0.7763 -0.0121 0.028 Uiso 1 1 calc R . . . .
C13 C 0.2401(3) 0.8866(2) 0.6964(2) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.3969(3) 0.8939(2) 0.3256(3) 0.0298(6) Uani 1 1 d . . . . .
H6A H 0.3960 0.9797 0.3767 0.036 Uiso 1 1 calc R . . . .
H6B H 0.4789 0.9011 0.3104 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0060(3) 0.8240(3) -0.0425(2) 0.0248(5) Uani 1 1 d . . . . .
H9A H 0.0023 0.7362 -0.0922 0.030 Uiso 1 1 calc R . . . .
H9B H 0.0163 0.8712 -0.0911 0.030 Uiso 1 1 calc R . . . .
C1 C 0.8177(3) 0.7305(2) 0.5772(2) 0.0250(5) Uani 1 1 d . . . . .
H1A H 0.8834 0.7530 0.6518 0.030 Uiso 1 1 calc R . . . .
H1B H 0.8172 0.6497 0.5141 0.030 Uiso 1 1 calc R . . . .
C2 C 0.6940(3) 0.7175(2) 0.6013(2) 0.0233(5) Uani 1 1 d . . . . .
H2A H 0.6809 0.6603 0.6399 0.028 Uiso 1 1 calc R . . . .
H2B H 0.6914 0.8007 0.6570 0.028 Uiso 1 1 calc R . . . .
C10 C -0.1114(3) 0.8253(3) -0.0087(3) 0.0290(6) Uani 1 1 d . . . . .
H10A H -0.1043 0.9119 0.0484 0.035 Uiso 1 1 calc R . . . .
H10B H -0.1812 0.7978 -0.0817 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3791(3) 0.8152(2) 0.3913(2) 0.0260(6) Uani 1 1 d . . . . .
H5A H 0.4336 0.8628 0.4756 0.031 Uiso 1 1 calc R . . . .
H5B H 0.2920 0.7945 0.3935 0.031 Uiso 1 1 calc R . . . .
H1 H 0.907(2) 0.829(3) 0.519(3) 0.033(9) Uiso 1 1 d D . . . .
H6 H -0.200(2) 0.746(4) 0.063(4) 0.053(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb2 Rb2 5.117(2) 2_565 ?
Rb2 Rb1 4.9268(15) 2_665 ?
Rb2 Rb3 5.361(3) 2_565 ?
Rb2 S2 3.7197(16) 2_565 ?
Rb2 O3 2.983(2) . ?
Rb2 O7 2.853(2) 2_665 ?
Rb2 O8 2.931(2) . ?
Rb2 O10 2.915(2) . ?
Rb2 O4 3.142(2) . ?
Rb2 O6 3.077(2) 2_565 ?
Rb2 O11 3.601(3) . ?
Rb2 O11 2.824(2) 2_565 ?
Rb1 Rb3 4.8085(17) 1_655 ?
Rb1 S3 3.5915(16) 2_676 ?
Rb1 S1 3.9911(15) 2_665 ?
Rb1 O9 2.943(2) 2_665 ?
Rb1 O15 3.069(2) 2_676 ?
Rb1 O14 3.081(2) 2_676 ?
Rb1 O3 3.077(2) . ?
Rb1 O7 3.296(3) . ?
Rb1 O12 2.899(2) 1_655 ?
Rb1 O2 2.9366(19) . ?
Rb1 O8 3.087(3) . ?
Rb1 O1 3.086(2) . ?
Rb3 Rb2 5.361(3) 2_565 ?
Rb3 Rb1 4.8085(17) 1_455 ?
Rb3 S3 3.9018(13) 2_576 ?
Rb3 O15 2.839(2) 2_576 ?
Rb3 O5 2.897(2) . ?
Rb3 O12 3.085(2) . ?
Rb3 O13 2.895(2) . ?
Rb3 O10 2.932(2) . ?
Rb3 O1 3.147(2) 2_676 ?
Rb3 O4 3.043(2) . ?
Rb3 O6 3.067(2) . ?
S3 Rb1 3.5915(15) 2_676 ?
S3 Rb3 3.9018(13) 2_576 ?
S3 O15 1.4423(19) . ?
S3 O14 1.436(2) . ?
S3 O13 1.445(2) . ?
S3 C13 1.828(3) . ?
S1 Rb1 3.9912(15) 2_665 ?
S1 O9 1.433(2) . ?
S1 O7 1.431(2) . ?
S1 O8 1.448(2) . ?
S1 C11 1.819(3) . ?
S2 Rb2 3.7197(16) 2_565 ?
S2 O12 1.437(2) . ?
S2 O10 1.442(2) . ?
S2 O11 1.434(2) . ?
S2 C12 1.820(3) . ?
O9 Rb1 2.943(2) 2_665 ?
O15 Rb1 3.069(2) 2_676 ?
O15 Rb3 2.839(2) 2_576 ?
O14 Rb1 3.081(2) 2_676 ?
O3 C4 1.427(3) . ?
O3 C5 1.431(3) . ?
F7 C13 1.324(3) . ?
F8 C13 1.332(3) . ?
O7 Rb2 2.853(2) 2_665 ?
O5 C8 1.423(3) . ?
O5 C9 1.425(3) . ?
O12 Rb1 2.899(2) 1_455 ?
C4 C3 1.507(4) . ?
O2 C3 1.427(3) . ?
O2 C2 1.426(3) . ?
F3 C11 1.326(3) . ?
F4 C12 1.335(3) . ?
F9 C13 1.331(3) . ?
F2 C11 1.316(3) . ?
F1 C11 1.327(3) . ?
F6 C12 1.323(3) . ?
O1 Rb3 3.146(2) 2_676 ?
O1 C1 1.427(3) . ?
O4 C7 1.432(3) . ?
O4 C6 1.430(3) . ?
O6 Rb2 3.077(2) 2_565 ?
O6 C10 1.419(3) . ?
O11 Rb2 2.824(2) 2_565 ?
F5 C12 1.326(3) . ?
C7 C8 1.493(4) . ?
C6 C5 1.489(4) . ?
C9 C10 1.490(4) . ?
C1 C2 1.499(4) . ?

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
Rb2 Rb2 Rb3 55.06(3) 2_565 2_565 ?
Rb1 Rb2 Rb2 101.78(3) 2_665 2_565 ?
Rb1 Rb2 Rb3 55.54(2) 2_665 2_565 ?
S2 Rb2 Rb2 47.88(3) 2_565 2_565 ?
S2 Rb2 Rb1 57.08(3) 2_565 2_665 ?
S2 Rb2 Rb3 40.80(2) 2_565 2_565 ?
O3 Rb2 Rb2 131.91(4) . 2_565 ?
O3 Rb2 Rb1 126.31(4) . 2_665 ?
O3 Rb2 Rb3 154.38(4) . 2_565 ?
O3 Rb2 S2 164.81(4) . 2_565 ?
O3 Rb2 O4 57.77(5) . . ?
O3 Rb2 O6 125.79(6) . 2_565 ?
O3 Rb2 O11 107.35(6) . . ?
O7 Rb2 Rb2 121.08(5) 2_665 2_565 ?
O7 Rb2 Rb1 39.95(5) 2_665 2_665 ?
O7 Rb2 Rb3 92.95(6) 2_665 2_565 ?
O7 Rb2 S2 74.95(5) 2_665 2_565 ?
O7 Rb2 O3 99.06(6) 2_665 . ?
O7 Rb2 O8 72.68(7) 2_665 . ?
O7 Rb2 O10 152.35(6) 2_665 . ?
O7 Rb2 O4 86.27(6) 2_665 . ?
O7 Rb2 O6 98.30(7) 2_665 2_565 ?
O7 Rb2 O11 152.47(6) 2_665 . ?
O8 Rb2 Rb2 147.27(5) . 2_565 ?
O8 Rb2 Rb1 68.94(5) . 2_665 ?
O8 Rb2 Rb3 97.48(5) . 2_565 ?
O8 Rb2 S2 124.19(4) . 2_565 ?
O8 Rb2 O3 65.23(6) . . ?
O8 Rb2 O4 114.32(6) . . ?
O8 Rb2 O6 71.94(6) . 2_565 ?
O8 Rb2 O11 125.53(6) . . ?
O10 Rb2 Rb2 62.42(5) . 2_565 ?
O10 Rb2 Rb1 163.10(4) . 2_665 ?
O10 Rb2 Rb3 107.87(5) . 2_565 ?
O10 Rb2 S2 109.09(5) . 2_565 ?
O10 Rb2 O3 69.75(6) . . ?
O10 Rb2 O8 120.59(6) . . ?
O10 Rb2 O4 66.28(5) . . ?
O10 Rb2 O6 108.78(6) . 2_565 ?
O10 Rb2 O11 41.70(5) . . ?
O4 Rb2 Rb2 96.93(5) . 2_565 ?
O4 Rb2 Rb1 124.77(4) . 2_665 ?
O4 Rb2 Rb3 146.22(4) . 2_565 ?
O4 Rb2 S2 107.45(4) . 2_565 ?
O4 Rb2 O11 101.15(5) . . ?
O6 Rb2 Rb2 76.49(5) 2_565 2_565 ?
O6 Rb2 Rb1 58.95(4) 2_565 2_665 ?
O6 Rb2 Rb3 29.20(4) 2_565 2_565 ?
O6 Rb2 S2 69.29(5) 2_565 2_565 ?
O6 Rb2 O4 173.27(5) 2_565 . ?
O6 Rb2 O11 72.54(6) 2_565 . ?
O11 Rb2 Rb2 32.22(3) . 2_565 ?
O11 Rb2 Rb2 42.84(6) 2_565 2_565 ?
O11 Rb2 Rb1 72.63(6) 2_565 2_665 ?
O11 Rb2 Rb1 121.61(4) . 2_665 ?
O11 Rb2 Rb3 66.17(4) . 2_565 ?
O11 Rb2 Rb3 58.50(5) 2_565 2_565 ?
O11 Rb2 S2 19.91(4) 2_565 2_565 ?
O11 Rb2 S2 77.54(4) . 2_565 ?
O11 Rb2 O3 146.12(5) 2_565 . ?
O11 Rb2 O7 78.73(8) 2_565 2_665 ?
O11 Rb2 O8 141.55(6) 2_565 . ?
O11 Rb2 O10 96.49(7) 2_565 . ?
O11 Rb2 O4 88.40(6) 2_565 . ?
O11 Rb2 O6 87.66(6) 2_565 2_565 ?
O11 Rb2 O11 75.06(8) 2_565 . ?
S3 Rb1 Rb3 52.98(3) 2_676 1_655 ?
S3 Rb1 S1 92.24(3) 2_676 2_665 ?
S1 Rb1 Rb3 91.63(3) 2_665 1_655 ?
O9 Rb1 Rb3 78.39(5) 2_665 1_655 ?
O9 Rb1 S3 76.59(5) 2_665 2_676 ?
O9 Rb1 S1 16.38(4) 2_665 2_665 ?
O9 Rb1 O15 64.74(6) 2_665 2_676 ?
O9 Rb1 O14 86.85(6) 2_665 2_676 ?
O9 Rb1 O3 98.76(6) 2_665 . ?
O9 Rb1 O7 71.40(6) 2_665 . ?
O9 Rb1 O8 85.98(6) 2_665 . ?
O9 Rb1 O1 139.72(6) 2_665 . ?
O15 Rb1 Rb3 33.97(4) 2_676 1_655 ?
O15 Rb1 S3 23.36(4) 2_676 2_676 ?
O15 Rb1 S1 81.09(5) 2_676 2_665 ?
O15 Rb1 O14 46.48(5) 2_676 2_676 ?
O15 Rb1 O3 121.19(5) 2_676 . ?
O15 Rb1 O7 118.51(6) 2_676 . ?
O15 Rb1 O8 150.69(5) 2_676 . ?
O15 Rb1 O1 74.97(6) 2_676 . ?
O14 Rb1 Rb3 75.17(5) 2_676 1_655 ?
O14 Rb1 S3 23.29(4) 2_676 2_676 ?
O14 Rb1 S1 99.61(5) 2_676 2_665 ?
O14 Rb1 O7 158.18(5) 2_676 . ?
O14 Rb1 O8 138.43(6) 2_676 . ?
O14 Rb1 O1 64.58(6) 2_676 . ?
O3 Rb1 Rb3 153.66(3) . 1_655 ?
O3 Rb1 S3 100.74(4) . 2_676 ?
O3 Rb1 S1 91.21(4) . 2_665 ?
O3 Rb1 O14 78.53(6) . 2_676 ?
O3 Rb1 O7 105.84(6) . . ?
O3 Rb1 O8 62.28(5) . . ?
O3 Rb1 O1 102.30(6) . . ?
O7 Rb1 Rb3 98.10(5) . 1_655 ?
O7 Rb1 S3 140.83(4) . 2_676 ?
O7 Rb1 S1 59.39(5) . 2_665 ?
O12 Rb1 Rb3 37.86(4) 1_655 1_655 ?
O12 Rb1 S3 90.45(5) 1_655 2_676 ?
O12 Rb1 S1 96.15(5) 1_655 2_665 ?
O12 Rb1 O9 91.34(6) 1_655 2_665 ?
O12 Rb1 O15 71.47(6) 1_655 2_676 ?
O12 Rb1 O14 111.34(6) 1_655 2_676 ?
O12 Rb1 O3 166.36(5) 1_655 . ?
O12 Rb1 O7 68.69(6) 1_655 . ?
O12 Rb1 O2 112.20(6) 1_655 . ?
O12 Rb1 O8 109.72(6) 1_655 . ?
O12 Rb1 O1 75.03(6) 1_655 . ?
O2 Rb1 Rb3 123.19(4) . 1_655 ?
O2 Rb1 S3 106.83(4) . 2_676 ?
O2 Rb1 S1 145.14(4) . 2_665 ?
O2 Rb1 O9 155.95(6) . 2_665 ?
O2 Rb1 O15 126.07(5) . 2_676 ?
O2 Rb1 O14 88.89(5) . 2_676 ?
O2 Rb1 O3 57.21(5) . . ?
O2 Rb1 O7 111.65(6) . . ?
O2 Rb1 O8 81.60(6) . . ?
O2 Rb1 O1 56.49(6) . . ?
O8 Rb1 Rb3 142.28(4) . 1_655 ?
O8 Rb1 S3 153.72(4) . 2_676 ?
O8 Rb1 S1 69.61(5) . 2_665 ?
O8 Rb1 O7 44.20(6) . . ?
O1 Rb1 Rb3 67.57(5) . 1_655 ?
O1 Rb1 S3 66.03(5) . 2_676 ?
O1 Rb1 S1 156.02(4) . 2_665 ?
O1 Rb1 O7 132.65(6) . . ?
O1 Rb1 O8 134.26(6) . . ?
Rb1 Rb3 Rb2 57.65(3) 1_455 2_565 ?
S3 Rb3 Rb2 95.61(3) 2_576 2_565 ?
S3 Rb3 Rb1 47.30(2) 2_576 1_455 ?
O15 Rb3 Rb2 79.09(5) 2_576 2_565 ?
O15 Rb3 Rb1 37.15(4) 2_576 1_455 ?
O15 Rb3 S3 16.85(4) 2_576 2_576 ?
O15 Rb3 O5 105.03(6) 2_576 . ?
O15 Rb3 O12 72.02(6) 2_576 . ?
O15 Rb3 O13 86.11(6) 2_576 . ?
O15 Rb3 O10 119.32(6) 2_576 . ?
O15 Rb3 O1 79.64(6) 2_576 2_676 ?
O15 Rb3 O4 162.92(5) 2_576 . ?
O15 Rb3 O6 63.36(6) 2_576 . ?
O5 Rb3 Rb2 71.08(4) . 2_565 ?
O5 Rb3 Rb1 117.80(5) . 1_455 ?
O5 Rb3 S3 114.04(4) . 2_576 ?
O5 Rb3 O12 113.20(6) . . ?
O5 Rb3 O10 99.88(6) . . ?
O5 Rb3 O1 102.65(6) . 2_676 ?
O5 Rb3 O4 57.90(5) . . ?
O5 Rb3 O6 57.35(6) . . ?
O12 Rb3 Rb2 42.29(5) . 2_565 ?
O12 Rb3 Rb1 35.23(4) . 1_455 ?
O12 Rb3 S3 82.20(5) . 2_576 ?
O12 Rb3 O1 138.70(6) . 2_676 ?
O13 Rb3 Rb2 113.49(4) . 2_565 ?
O13 Rb3 Rb1 72.14(5) . 1_455 ?
O13 Rb3 S3 76.35(5) . 2_576 ?
O13 Rb3 O5 168.74(5) . . ?
O13 Rb3 O12 71.38(6) . . ?
O13 Rb3 O10 75.42(6) . . ?
O13 Rb3 O1 77.41(6) . 2_676 ?
O13 Rb3 O4 110.97(6) . . ?
O13 Rb3 O6 131.57(6) . . ?
O10 Rb3 Rb2 58.42(4) . 2_565 ?
O10 Rb3 Rb1 82.32(4) . 1_455 ?
O10 Rb3 S3 127.74(4) . 2_576 ?
O10 Rb3 O12 47.31(5) . . ?
O10 Rb3 O1 145.24(5) . 2_676 ?
O10 Rb3 O4 67.40(5) . . ?
O10 Rb3 O6 87.45(6) . . ?
O1 Rb3 Rb2 155.25(4) 2_676 2_565 ?
O1 Rb3 Rb1 109.38(5) 2_676 1_455 ?
O1 Rb3 S3 64.39(5) 2_676 2_576 ?
O4 Rb3 Rb2 93.42(4) . 2_565 ?
O4 Rb3 Rb1 146.74(4) . 1_455 ?
O4 Rb3 S3 164.85(3) . 2_576 ?
O4 Rb3 O12 112.51(5) . . ?
O4 Rb3 O1 103.45(6) . 2_676 ?
O4 Rb3 O6 102.95(6) . . ?
O6 Rb3 Rb2 29.30(4) . 2_565 ?
O6 Rb3 Rb1 60.72(5) . 1_455 ?
O6 Rb3 S3 79.72(5) . 2_576 ?
O6 Rb3 O12 64.06(6) . . ?
O6 Rb3 O1 127.08(6) . 2_676 ?
Rb1 S3 Rb3 79.72(3) 2_676 2_576 ?
O15 S3 Rb1 57.55(9) . 2_676 ?
O15 S3 Rb3 34.80(8) . 2_576 ?
O15 S3 O13 114.33(12) . . ?
O15 S3 C13 103.61(12) . . ?
O14 S3 Rb1 58.01(8) . 2_676 ?
O14 S3 Rb3 133.71(8) . 2_576 ?
O14 S3 O15 114.95(12) . . ?
O14 S3 O13 114.54(12) . . ?
O14 S3 C13 104.17(12) . . ?
O13 S3 Rb1 132.90(8) . 2_676 ?
O13 S3 Rb3 79.60(9) . 2_576 ?
O13 S3 C13 103.19(12) . . ?
C13 S3 Rb1 123.90(9) . 2_676 ?
C13 S3 Rb3 115.46(9) . 2_576 ?
O9 S1 Rb1 35.39(8) . 2_665 ?
O9 S1 O8 114.50(13) . . ?
O9 S1 C11 103.88(13) . . ?
O7 S1 Rb1 88.20(10) . 2_665 ?
O7 S1 O9 116.39(13) . . ?
O7 S1 O8 113.57(15) . . ?
O7 S1 C11 103.74(14) . . ?
O8 S1 Rb1 112.66(9) . 2_665 ?
O8 S1 C11 102.45(13) . . ?
C11 S1 Rb1 134.49(10) . 2_665 ?
O12 S2 Rb2 78.60(9) . 2_565 ?
O12 S2 O10 114.25(12) . . ?
O12 S2 C12 103.81(13) . . ?
O10 S2 Rb2 117.50(9) . 2_565 ?
O10 S2 C12 103.28(12) . . ?
O11 S2 Rb2 42.09(9) . 2_565 ?
O11 S2 O12 116.01(14) . . ?
O11 S2 O10 113.55(14) . . ?
O11 S2 C12 103.87(13) . . ?
C12 S2 Rb2 134.21(9) . 2_565 ?
S1 O9 Rb1 128.23(11) . 2_665 ?
Rb3 O15 Rb1 108.88(6) 2_576 2_676 ?
S3 O15 Rb1 99.09(10) . 2_676 ?
S3 O15 Rb3 128.35(11) . 2_576 ?
S3 O14 Rb1 98.71(9) . 2_676 ?
Rb2 O3 Rb1 100.65(6) . . ?
C4 O3 Rb2 102.14(13) . . ?
C4 O3 Rb1 104.77(14) . . ?
C4 O3 C5 112.3(2) . . ?
C5 O3 Rb2 110.41(14) . . ?
C5 O3 Rb1 123.96(15) . . ?
Rb2 O7 Rb1 106.29(7) 2_665 . ?
S1 O7 Rb2 150.64(14) . 2_665 ?
S1 O7 Rb1 96.47(12) . . ?
C8 O5 Rb3 119.75(14) . . ?
C8 O5 C9 112.0(2) . . ?
C9 O5 Rb3 119.72(15) . . ?
Rb1 O12 Rb3 106.91(6) 1_455 . ?
S2 O12 Rb1 157.89(11) . 1_455 ?
S2 O12 Rb3 95.20(10) . . ?
S3 O13 Rb3 116.45(10) . . ?
O3 C4 C3 114.1(2) . . ?
C3 O2 Rb1 122.33(14) . . ?
C2 O2 Rb1 119.90(15) . . ?
C2 O2 C3 111.85(19) . . ?
Rb2 O8 Rb1 101.60(6) . . ?
S1 O8 Rb2 126.12(11) . . ?
S1 O8 Rb1 105.20(12) . . ?
Rb2 O10 Rb3 112.02(6) . . ?
S2 O10 Rb2 117.74(10) . . ?
S2 O10 Rb3 101.62(9) . . ?
O2 C3 C4 108.5(2) . . ?
Rb1 O1 Rb3 126.43(7) . 2_676 ?
C1 O1 Rb1 101.13(15) . . ?
C1 O1 Rb3 123.72(16) . 2_676 ?
Rb3 O4 Rb2 103.22(6) . . ?
C7 O4 Rb2 122.98(14) . . ?
C7 O4 Rb3 103.15(14) . . ?
C6 O4 Rb2 111.19(14) . . ?
C6 O4 Rb3 103.83(16) . . ?
C6 O4 C7 110.1(2) . . ?
Rb3 O6 Rb2 121.50(7) . 2_565 ?
C10 O6 Rb2 126.68(16) . 2_565 ?
C10 O6 Rb3 101.95(16) . . ?
Rb2 O11 Rb2 104.94(7) 2_565 . ?
S2 O11 Rb2 118.00(11) . 2_565 ?
S2 O11 Rb2 87.02(12) . . ?
F3 C11 S1 111.84(19) . . ?
F3 C11 F1 106.2(2) . . ?
F2 C11 S1 112.2(2) . . ?
F2 C11 F3 108.3(3) . . ?
F2 C11 F1 107.0(3) . . ?
F1 C11 S1 111.0(2) . . ?
O4 C7 C8 110.2(2) . . ?
F4 C12 S2 110.44(18) . . ?
F6 C12 S2 111.00(17) . . ?
F6 C12 F4 108.0(2) . . ?
F6 C12 F5 108.0(2) . . ?
F5 C12 S2 111.3(2) . . ?
F5 C12 F4 107.9(2) . . ?
O5 C8 C7 109.3(2) . . ?
F7 C13 S3 111.42(19) . . ?
F7 C13 F8 107.8(2) . . ?
F7 C13 F9 108.6(2) . . ?
F8 C13 S3 110.56(19) . . ?
F9 C13 S3 110.59(18) . . ?
F9 C13 F8 107.7(2) . . ?
O4 C6 C5 111.6(2) . . ?
O5 C9 C10 109.9(2) . . ?
O1 C1 C2 108.6(2) . . ?
O2 C2 C1 109.3(2) . . ?
O6 C10 C9 109.5(2) . . ?
O3 C5 C6 110.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_chemical_properties_physical    Moisture-sensitive
