# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2005165'
loop_
_audit_author_name
_audit_author_address
'Seulgi Kim'
;Gyeongsang National University
South Korea
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 I2 Na2 O12'
_chemical_formula_sum            'C26 H46 I2 Na2 O12'
_chemical_formula_weight         850.41

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4111(9)
_cell_length_b                   10.3053(11)
_cell_length_c                   11.1643(12)
_cell_angle_alpha                67.827(2)
_cell_angle_beta                 85.400(3)
_cell_angle_gamma                79.241(3)
_cell_volume                     880.34(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.864
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            14747
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.326
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3463
_reflns_number_gt                3278
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1302P)²+22.4856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3463
_refine_ls_number_parameters     190
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2666
_refine_ls_wR_factor_gt          0.2656
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.1389(5) 0.7763(5) 0.2619(4) 0.0305(9) Uani 1 1 d . . . . .
I1 I 0.53435(9) 0.29980(8) 0.35151(7) 0.0360(3) Uani 1 1 d . . . . .
O1 O -0.0081(9) 0.5891(8) 0.2935(7) 0.0297(16) Uani 1 1 d . . . . .
O2 O -0.1441(10) 0.8460(9) 0.3038(8) 0.0326(17) Uani 1 1 d . . . . .
O3 O 0.0946(10) 0.9727(8) 0.3441(8) 0.0320(17) Uani 1 1 d . . . . .
O4 O 0.2760(11) 0.9706(8) 0.1253(8) 0.0337(18) Uani 1 1 d . . . . .
O5 O 0.2179(9) 0.7541(8) 0.0436(8) 0.0313(17) Uani 1 1 d . . . . .
C1 C -0.0999(14) 0.4330(11) 0.0967(11) 0.028(2) Uani 1 1 d . . . . .
H1 H -0.1690 0.3868 0.1632 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0278(13) 0.4816(11) 0.1285(10) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.1296(13) 0.5502(11) 0.0285(11) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.0491(16) 0.4619(12) 0.2683(11) 0.033(2) Uani 1 1 d . . . . .
H7A H -0.0095 0.3869 0.3245 0.039 Uiso 1 1 calc R U . . .
H7B H 0.1642 0.4305 0.2899 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1797(14) 0.6337(13) 0.2754(12) 0.035(3) Uani 1 1 d . . . . .
H8A H -0.2355 0.5514 0.3080 0.042 Uiso 1 1 calc R U . . .
H8B H -0.2046 0.6856 0.1836 0.042 Uiso 1 1 calc R U . . .
C9 C -0.2317(16) 0.7299(14) 0.3519(13) 0.039(3) Uani 1 1 d . . . . .
H9A H -0.3482 0.7658 0.3425 0.047 Uiso 1 1 calc R U . . .
H9B H -0.2090 0.6763 0.4439 0.047 Uiso 1 1 calc R U . . .
C10 C -0.1738(16) 0.9315(14) 0.3796(13) 0.039(3) Uani 1 1 d . . . . .
H10A H -0.1475 0.8733 0.4702 0.047 Uiso 1 1 calc R U . . .
H10B H -0.2883 0.9750 0.3750 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0710(15) 1.0440(13) 0.3284(13) 0.037(3) Uani 1 1 d . . . . .
H11A H -0.0938 1.1001 0.2368 0.044 Uiso 1 1 calc R U . . .
H11B H -0.0923 1.1079 0.3764 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2099(16) 1.0673(14) 0.2847(13) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.3160 1.0225 0.3243 0.048 Uiso 1 1 calc R U . . .
H12B H 0.1758 1.1553 0.3012 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2244(17) 1.1020(14) 0.1426(14) 0.042(3) Uani 1 1 d . . . . .
H13A H 0.1198 1.1490 0.1010 0.051 Uiso 1 1 calc R U . . .
H13B H 0.3037 1.1655 0.1047 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2833(16) 0.9824(13) -0.0057(11) 0.037(3) Uani 1 1 d . . . . .
H14A H 0.3572 1.0475 -0.0549 0.045 Uiso 1 1 calc R U . . .
H14B H 0.1757 1.0206 -0.0443 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3410(15) 0.8406(13) -0.0106(11) 0.035(3) Uani 1 1 d . . . . .
H15A H 0.3641 0.8488 -0.1003 0.042 Uiso 1 1 calc R U . . .
H15B H 0.4410 0.7968 0.0389 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2718(14) 0.6094(13) 0.0510(12) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.3179 0.5506 0.1363 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3561 0.6075 -0.0146 0.039 Uiso 1 1 calc R U . . .
O1S O 0.3538(16) 0.6347(12) 0.3777(13) 0.071(4) Uani 1 1 d D . . . .
H1SA H 0.4390 0.6660 0.3580 0.085 Uiso 1 1 d DR U . . .
H1SB H 0.3829 0.5646 0.3581 0.085 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1S 2.244(12) . ?
Na1 O1 2.384(9) . ?
Na1 O2 2.416(9) . ?
Na1 O4 2.437(9) . ?
Na1 O3 2.479(9) . ?
Na1 O5 2.557(9) . ?
O1 C7 1.432(13) . ?
O1 C8 1.437(14) . ?
O2 C10 1.414(14) . ?
O2 C9 1.429(14) . ?
O3 C11 1.439(14) . ?
O3 C12 1.446(15) . ?
O4 C14 1.419(14) . ?
O4 C13 1.423(14) . ?
O5 C15 1.439(13) . ?
O5 C16 1.448(14) . ?
C1 C3 1.380(16) 2_565 ?
C1 C2 1.387(16) . ?
C2 C3 1.399(15) . ?
C2 C7 1.517(14) . ?
C3 C1 1.380(16) 2_565 ?
C3 C16 1.517(15) . ?
C8 C9 1.524(16) . ?
C10 C11 1.487(18) . ?
C12 C13 1.489(19) . ?
C14 C15 1.471(18) . ?

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
O1S Na1 O1 95.3(4) . . ?
O1S Na1 O2 136.6(5) . . ?
O1 Na1 O2 69.1(3) . . ?
O1S Na1 O4 97.7(5) . . ?
O1 Na1 O4 152.3(3) . . ?
O2 Na1 O4 114.9(3) . . ?
O1S Na1 O3 101.2(4) . . ?
O1 Na1 O3 132.0(3) . . ?
O2 Na1 O3 68.1(3) . . ?
O4 Na1 O3 68.9(3) . . ?
O1S Na1 O5 99.3(4) . . ?
O1 Na1 O5 84.5(3) . . ?
O2 Na1 O5 118.1(3) . . ?
O4 Na1 O5 69.3(3) . . ?
O3 Na1 O5 135.2(3) . . ?
C7 O1 C8 112.0(8) . . ?
C7 O1 Na1 126.6(7) . . ?
C8 O1 Na1 114.6(6) . . ?
C10 O2 C9 111.6(9) . . ?
C10 O2 Na1 114.4(7) . . ?
C9 O2 Na1 113.6(7) . . ?
C11 O3 C12 113.4(9) . . ?
C11 O3 Na1 111.2(6) . . ?
C12 O3 Na1 109.9(7) . . ?
C14 O4 C13 114.1(9) . . ?
C14 O4 Na1 111.7(7) . . ?
C13 O4 Na1 115.3(7) . . ?
C15 O5 C16 111.7(9) . . ?
C15 O5 Na1 106.1(6) . . ?
C16 O5 Na1 114.2(6) . . ?
C3 C1 C2 122.8(10) 2_565 . ?
C1 C2 C3 118.0(10) . . ?
C1 C2 C7 119.3(10) . . ?
C3 C2 C7 122.7(10) . . ?
C1 C3 C2 119.2(10) 2_565 . ?
C1 C3 C16 117.9(10) 2_565 . ?
C2 C3 C16 122.9(10) . . ?
O1 C7 C2 112.8(9) . . ?
O1 C8 C9 105.6(9) . . ?
O2 C9 C8 108.7(9) . . ?
O2 C10 C11 108.3(10) . . ?
O3 C11 C10 106.8(10) . . ?
O3 C12 C13 111.9(10) . . ?
O4 C13 C12 106.5(11) . . ?
O4 C14 C15 108.8(10) . . ?
O5 C15 C14 108.8(10) . . ?
O5 C16 C3 109.5(9) . . ?

_refine_diff_density_max         3.012
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2005166'
loop_
_audit_author_name
_audit_author_address
'Seulgi Kim'
;Gyeongsang National University
South Korea
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H21 F6 K O5 P'
_chemical_formula_weight         441.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   14.8016(14)
_cell_length_b                   15.8098(16)
_cell_length_c                   16.8878(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.541(5)
_cell_angle_gamma                90
_cell_volume                     3675.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2320
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      19.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.456
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            22813
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3622
_reflns_number_gt                2414
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+7.5922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3622
_refine_ls_number_parameters     284
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.172
_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
K1 K 0.32602(7) 0.02198(6) 0.61861(5) 0.0426(3) Uani 1 1 d . . . . .
P1 P 0.5000 0.18157(10) 0.7500 0.0458(4) Uani 1 2 d S T P A .
P2 P 0.5000 -0.16895(9) 0.7500 0.0411(4) Uani 1 2 d DS T P . .
F1 F 0.5000 0.0840(3) 0.7500 0.165(3) Uani 1 2 d S TU P A .
F2 F 0.5000 0.2814(2) 0.7500 0.0751(13) Uani 1 2 d S T P . .
F3 F 0.4428(4) 0.1800(2) 0.6507(2) 0.0935(19) Uani 0.874(8) 1 d . U P A 1
F4 F 0.5997(4) 0.1836(4) 0.7407(5) 0.149(3) Uani 0.874(8) 1 d . U P A 1
F3X F 0.395(3) 0.1793(4) 0.692(2) 0.088(6) Uani 0.126(8) 1 d . U P A 2
F4X F 0.522(4) 0.1818(4) 0.669(3) 0.124(8) Uani 0.126(8) 1 d . U P A 2
F5 F 0.4606(5) -0.1007(3) 0.6810(3) 0.141(2) Uani 0.819(6) 1 d D U P A 1
F6 F 0.4640(4) -0.2382(4) 0.6817(4) 0.151(3) Uani 0.819(6) 1 d D U P A 1
F7 F 0.5979(3) -0.1715(5) 0.7378(4) 0.143(3) Uani 0.819(6) 1 d D U P A 1
F5X F 0.4891(18) -0.1695(5) 0.6559(4) 0.137(6) Uani 0.181(6) 1 d D U P A 2
F6X F 0.5787(3) -0.2376(2) 0.7692(11) 0.153(7) Uani 0.181(6) 1 d D U P A 2
F7X F 0.5786(3) -0.1003(2) 0.7688(11) 0.136(6) Uani 0.181(6) 1 d D U P A 2
O1 O 0.28078(19) -0.10073(19) 0.48797(16) 0.0441(7) Uani 1 1 d . . . . .
O2 O 0.1536(2) -0.08942(17) 0.58015(17) 0.0452(7) Uani 1 1 d . . . . .
O3 O 0.1948(2) 0.03501(19) 0.70448(17) 0.0481(8) Uani 1 1 d . . . . .
O4 O 0.1670(2) 0.14480(19) 0.56171(17) 0.0462(7) Uani 1 1 d . . . . .
O5 O 0.2638(2) 0.09650(18) 0.45821(17) 0.0443(7) Uani 1 1 d . . . . .
C1 C 0.5085(3) 0.0857(3) 0.5008(2) 0.0428(10) Uani 1 1 d . . . . .
H1A H 0.5143 0.1449 0.5008 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4178(3) 0.0501(3) 0.4600(2) 0.0411(10) Uani 1 1 d . . . . .
C3 C 0.4086(3) -0.0378(3) 0.4584(2) 0.0409(10) Uani 1 1 d . . . . .
C4 C 0.3133(3) -0.0826(3) 0.4207(2) 0.0453(10) Uani 1 1 d . . . . .
H4A H 0.2661 -0.0467 0.3780 0.054 Uiso 1 1 calc R U . . .
H4B H 0.3211 -0.1351 0.3930 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1864(3) -0.1370(3) 0.4601(3) 0.0470(11) Uani 1 1 d . . . . .
H5A H 0.1832 -0.1864 0.4241 0.056 Uiso 1 1 calc R U . . .
H5B H 0.1379 -0.0957 0.4268 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1670(3) -0.1625(3) 0.5374(3) 0.0524(12) Uani 1 1 d . . . . .
H6A H 0.1086 -0.1979 0.5208 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2218 -0.1955 0.5754 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1533(3) -0.1075(3) 0.6628(3) 0.0526(12) Uani 1 1 d . . . . .
H7A H 0.2180 -0.1258 0.7007 0.063 Uiso 1 1 calc R U . . .
H7B H 0.1069 -0.1529 0.6595 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1245(3) -0.0280(3) 0.6960(3) 0.0521(12) Uani 1 1 d . . . . .
H8A H 0.0610 -0.0088 0.6565 0.063 Uiso 1 1 calc R U . . .
H8B H 0.1195 -0.0389 0.7513 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1576(4) 0.1193(3) 0.6967(3) 0.0561(12) Uani 1 1 d . . . . .
H9A H 0.2116 0.1590 0.7205 0.067 Uiso 1 1 calc R U . . .
H9B H 0.1152 0.1244 0.7294 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1014(3) 0.1418(3) 0.6057(3) 0.0537(12) Uani 1 1 d . . . . .
H10A H 0.0510 0.0994 0.5796 0.064 Uiso 1 1 calc R U . . .
H10B H 0.0700 0.1969 0.6024 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1178(3) 0.1389(3) 0.4725(2) 0.0471(11) Uani 1 1 d . . . . .
H11A H 0.0648 0.1803 0.4538 0.056 Uiso 1 1 calc R U . . .
H11B H 0.0896 0.0823 0.4576 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1862(3) 0.1552(3) 0.4284(2) 0.0443(10) Uani 1 1 d . . . . .
H12A H 0.1526 0.1490 0.3668 0.053 Uiso 1 1 calc R U . . .
H12B H 0.2114 0.2130 0.4401 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3319(3) 0.1067(3) 0.4173(3) 0.0483(11) Uani 1 1 d . . . . .
H13A H 0.3531 0.1657 0.4212 0.058 Uiso 1 1 calc R U . . .
H13B H 0.3015 0.0917 0.3569 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F5 2.702(4) . ?
K1 F7X 2.715(10) 2_656 ?
K1 O5 2.782(3) . ?
K1 F3X 2.800(14) . ?
K1 O3 2.826(3) . ?
K1 O1 2.827(3) . ?
K1 F1 2.8845(18) . ?
K1 O4 2.928(3) . ?
K1 O2 2.970(3) . ?
K1 F3 2.973(5) . ?
K1 F4 3.386(8) 2_656 ?
K1 P1 3.7047(14) . ?
P1 F3X 1.50(3) . ?
P1 F3X 1.50(3) 2_656 ?
P1 F4X 1.52(3) 2_656 ?
P1 F4X 1.52(3) . ?
P1 F4 1.541(5) 2_656 ?
P1 F4 1.541(5) . ?
P1 F1 1.543(5) . ?
P1 F3 1.577(4) 2_656 ?
P1 F3 1.577(4) . ?
P1 F2 1.578(4) . ?
P1 K1 3.7047(14) 2_656 ?
P2 F5X 1.537(2) 2_656 ?
P2 F5X 1.537(2) . ?
P2 F7X 1.537(2) . ?
P2 F7X 1.537(2) 2_656 ?
P2 F6 1.537(2) . ?
P2 F6X 1.537(2) 2_656 ?
P2 F6X 1.537(2) . ?
P2 F5 1.537(2) . ?
P2 F6 1.537(2) 2_656 ?
P2 F5 1.537(2) 2_656 ?
P2 F7 1.537(2) . ?
P2 F7 1.537(2) 2_656 ?
F1 K1 2.8845(18) 2_656 ?
F4 K1 3.386(8) 2_656 ?
F7X K1 2.715(10) 2_656 ?
O1 C4 1.417(5) . ?
O1 C5 1.421(5) . ?
O2 C6 1.414(5) . ?
O2 C7 1.426(5) . ?
O3 C8 1.409(5) . ?
O3 C9 1.429(5) . ?
O4 C11 1.416(5) . ?
O4 C10 1.423(5) . ?
O5 C12 1.417(5) . ?
O5 C13 1.426(5) . ?
C1 C2 1.384(6) . ?
C1 C3 1.390(6) 5_656 ?
C2 C3 1.396(6) . ?
C2 C13 1.505(6) . ?
C3 C1 1.390(6) 5_656 ?
C3 C4 1.496(6) . ?
C5 C6 1.491(6) . ?
C7 C8 1.501(6) . ?
C9 C10 1.497(6) . ?
C11 C12 1.482(6) . ?

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
F5 K1 O5 128.09(13) . . ?
F7X K1 O5 152.2(3) 2_656 . ?
F7X K1 F3X 108.1(5) 2_656 . ?
O5 K1 F3X 89.5(7) . . ?
F5 K1 O3 113.53(14) . . ?
F7X K1 O3 88.3(3) 2_656 . ?
O5 K1 O3 115.12(9) . . ?
F3X K1 O3 85.2(10) . . ?
F5 K1 O1 74.99(14) . . ?
F7X K1 O1 88.4(3) 2_656 . ?
O5 K1 O1 68.41(9) . . ?
F3X K1 O1 154.0(9) . . ?
O3 K1 O1 116.10(9) . . ?
F5 K1 F1 67.79(16) . . ?
F7X K1 F1 67.38(18) 2_656 . ?
O5 K1 F1 119.20(9) . . ?
F3X K1 F1 43.9(5) . . ?
O3 K1 F1 99.67(7) . . ?
O1 K1 F1 136.24(9) . . ?
F5 K1 O4 173.15(15) . . ?
F7X K1 O4 148.3(3) 2_656 . ?
O5 K1 O4 57.37(8) . . ?
F3X K1 O4 71.0(6) . . ?
O3 K1 O4 59.94(8) . . ?
O1 K1 O4 105.51(8) . . ?
F1 K1 O4 114.20(10) . . ?
F5 K1 O2 96.35(16) . . ?
F7X K1 O2 85.13(11) 2_656 . ?
O5 K1 O2 95.02(8) . . ?
F3X K1 O2 140.2(10) . . ?
O3 K1 O2 57.19(8) . . ?
O1 K1 O2 58.94(8) . . ?
F1 K1 O2 145.34(8) . . ?
O4 K1 O2 78.41(8) . . ?
F5 K1 F3 103.67(18) . . ?
O5 K1 F3 77.52(10) . . ?
O3 K1 F3 107.97(13) . . ?
O1 K1 F3 132.39(12) . . ?
F1 K1 F3 43.86(11) . . ?
O4 K1 F3 81.13(12) . . ?
O2 K1 F3 159.05(13) . . ?
F5 K1 F4 105.38(18) . 2_656 ?
O5 K1 F4 105.66(14) . 2_656 ?
O3 K1 F4 72.06(10) . 2_656 ?
O1 K1 F4 171.19(11) . 2_656 ?
F1 K1 F4 40.15(12) . 2_656 ?
O4 K1 F4 75.20(13) . 2_656 ?
O2 K1 F4 129.23(10) . 2_656 ?
F3 K1 F4 38.81(12) . 2_656 ?
F5 K1 P1 90.27(15) . . ?
F7X K1 P1 89.82(18) 2_656 . ?
O5 K1 P1 101.75(7) . . ?
F3X K1 P1 21.5(6) . . ?
O3 K1 P1 95.77(6) . . ?
O1 K1 P1 148.00(6) . . ?
F1 K1 P1 23.05(9) . . ?
O4 K1 P1 92.47(6) . . ?
O2 K1 P1 152.55(6) . . ?
F3 K1 P1 24.30(8) . . ?
F4 K1 P1 24.58(8) 2_656 . ?
F3X P1 F3X 177.3(5) . 2_656 ?
F3X P1 F4X 94(2) . 2_656 ?
F3X P1 F4X 86(2) 2_656 2_656 ?
F3X P1 F4X 86(2) . . ?
F3X P1 F4X 94(2) 2_656 . ?
F4X P1 F4X 179.7(8) 2_656 . ?
F4 P1 F4 177.6(5) 2_656 . ?
F3X P1 F1 88.6(3) . . ?
F3X P1 F1 88.6(3) 2_656 . ?
F4X P1 F1 90.1(3) 2_656 . ?
F4X P1 F1 90.1(3) . . ?
F4 P1 F1 91.2(3) 2_656 . ?
F4 P1 F1 91.2(3) . . ?
F4 P1 F3 93.0(3) 2_656 2_656 ?
F4 P1 F3 87.1(3) . 2_656 ?
F1 P1 F3 89.11(15) . 2_656 ?
F4 P1 F3 87.1(3) 2_656 . ?
F4 P1 F3 93.0(3) . . ?
F1 P1 F3 89.11(15) . . ?
F3 P1 F3 178.2(3) 2_656 . ?
F3X P1 F2 91.4(3) . . ?
F3X P1 F2 91.4(3) 2_656 . ?
F4X P1 F2 89.9(3) 2_656 . ?
F4X P1 F2 89.9(3) . . ?
F4 P1 F2 88.8(3) 2_656 . ?
F4 P1 F2 88.8(3) . . ?
F1 P1 F2 180.0 . . ?
F3 P1 F2 90.89(15) 2_656 . ?
F3 P1 F2 90.89(15) . . ?
F3X P1 K1 43.0(5) . . ?
F3X P1 K1 134.4(5) 2_656 . ?
F4X P1 K1 102.2(13) 2_656 . ?
F4X P1 K1 78.0(14) . . ?
F4 P1 K1 66.0(3) 2_656 . ?
F4 P1 K1 115.7(3) . . ?
F1 P1 K1 47.07(2) . . ?
F3 P1 K1 127.59(17) 2_656 . ?
F3 P1 K1 50.9(2) . . ?
F2 P1 K1 132.93(2) . . ?
F3X P1 K1 134.4(5) . 2_656 ?
F3X P1 K1 43.0(5) 2_656 2_656 ?
F4X P1 K1 78.0(14) 2_656 2_656 ?
F4X P1 K1 102.2(13) . 2_656 ?
F4 P1 K1 115.7(3) 2_656 2_656 ?
F4 P1 K1 66.0(3) . 2_656 ?
F1 P1 K1 47.07(2) . 2_656 ?
F3 P1 K1 50.9(2) 2_656 2_656 ?
F3 P1 K1 127.58(17) . 2_656 ?
F2 P1 K1 132.93(2) . 2_656 ?
K1 P1 K1 94.15(5) . 2_656 ?
F5X P2 F5X 179.3(5) 2_656 . ?
F5X P2 F7X 90.4(3) 2_656 . ?
F5X P2 F7X 90.1(3) . . ?
F5X P2 F7X 90.1(3) 2_656 2_656 ?
F5X P2 F7X 90.4(3) . 2_656 ?
F7X P2 F7X 90.1(3) . 2_656 ?
F5X P2 F6X 89.9(3) 2_656 2_656 ?
F5X P2 F6X 89.6(3) . 2_656 ?
F7X P2 F6X 179.7(4) . 2_656 ?
F7X P2 F6X 89.89(19) 2_656 2_656 ?
F5X P2 F6X 89.6(3) 2_656 . ?
F5X P2 F6X 89.9(3) . . ?
F7X P2 F6X 89.89(19) . . ?
F7X P2 F6X 179.7(4) 2_656 . ?
F6X P2 F6X 90.1(3) 2_656 . ?
F6 P2 F5 90.0(4) . . ?
F6 P2 F6 89.2(6) . 2_656 ?
F5 P2 F6 178.1(4) . 2_656 ?
F6 P2 F5 178.1(4) . 2_656 ?
F5 P2 F5 90.9(5) . 2_656 ?
F6 P2 F5 90.0(4) 2_656 2_656 ?
F6 P2 F7 88.0(4) . . ?
F5 P2 F7 91.7(4) . . ?
F6 P2 F7 89.9(3) 2_656 . ?
F5 P2 F7 90.3(4) 2_656 . ?
F6 P2 F7 89.9(3) . 2_656 ?
F5 P2 F7 90.3(4) . 2_656 ?
F6 P2 F7 88.0(4) 2_656 2_656 ?
F5 P2 F7 91.7(4) 2_656 2_656 ?
F7 P2 F7 177.0(5) . 2_656 ?
P1 F1 K1 109.87(9) . . ?
P1 F1 K1 109.87(9) . 2_656 ?
K1 F1 K1 140.26(17) . 2_656 ?
P1 F3 K1 104.8(2) . . ?
P1 F4 K1 89.4(3) . 2_656 ?
P1 F3X K1 115.6(9) . . ?
P2 F5 K1 145.1(4) . . ?
P2 F7X K1 143.8(9) . 2_656 ?
C4 O1 C5 113.4(3) . . ?
C4 O1 K1 115.7(2) . . ?
C5 O1 K1 117.3(2) . . ?
C6 O2 C7 112.8(3) . . ?
C6 O2 K1 109.0(2) . . ?
C7 O2 K1 102.5(2) . . ?
C8 O3 C9 113.8(4) . . ?
C8 O3 K1 121.1(3) . . ?
C9 O3 K1 109.6(2) . . ?
C11 O4 C10 111.7(3) . . ?
C11 O4 K1 110.1(2) . . ?
C10 O4 K1 115.3(2) . . ?
C12 O5 C13 112.3(3) . . ?
C12 O5 K1 123.9(2) . . ?
C13 O5 K1 118.7(2) . . ?
C2 C1 C3 122.9(4) . 5_656 ?
C1 C2 C3 119.0(4) . . ?
C1 C2 C13 119.4(4) . . ?
C3 C2 C13 121.6(4) . . ?
C1 C3 C2 118.1(4) 5_656 . ?
C1 C3 C4 118.4(4) 5_656 . ?
C2 C3 C4 123.3(4) . . ?
O1 C4 C3 107.4(3) . . ?
O1 C5 C6 107.5(3) . . ?
O2 C6 C5 109.6(3) . . ?
O2 C7 C8 107.5(3) . . ?
O3 C8 C7 109.3(4) . . ?
O3 C9 C10 111.5(4) . . ?
O4 C10 C9 108.4(4) . . ?
O4 C11 C12 110.1(3) . . ?
O5 C12 C11 108.8(3) . . ?
O5 C13 C2 108.9(3) . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2005167'
loop_
_audit_author_name
_audit_author_address
'Seulgi Kim'
;Gyeongsang National University
South Korea
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H21 Cl0.50 Cs0.50 O5'
_chemical_formula_sum            'C13 H21 Cl0.50 Cs0.50 O5'
_chemical_formula_weight         341.48

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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                   9.6204(4)
_cell_length_b                   23.8722(11)
_cell_length_c                   9.3051(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.294(2)
_cell_angle_gamma                90
_cell_volume                     1899.09(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    7470
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      21.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            29564
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3730
_reflns_number_gt                2801
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1283P)²+3.7088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3730
_refine_ls_number_parameters     178
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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
Cs1 Cs 0.0000 0.5000 0.5000 0.0550(3) Uani 1 2 d S . P . .
O1 O 0.3086(5) 0.41294(18) 0.6762(6) 0.0588(12) Uani 1 1 d D . . . .
O2 O 0.0082(7) 0.3718(3) 0.6326(8) 0.0950(19) Uani 1 1 d D . . . .
O3 O -0.2654(6) 0.4126(2) 0.3940(8) 0.0801(16) Uani 1 1 d D . . . .
O4 O -0.2124(6) 0.4590(3) 0.1378(7) 0.0872(17) Uani 1 1 d D . . . .
O5 O 0.1064(5) 0.4505(3) 0.2287(6) 0.094(2) Uani 1 1 d D . . . .
C1 C 0.5688(10) 0.4823(3) 0.6561(11) 0.0715(19) Uani 1 1 d . U . . .
H1 H 0.6166 0.4699 0.7640 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4453(8) 0.4524(2) 0.5421(9) 0.0589(15) Uani 1 1 d D U . . .
C3 C 0.3751(7) 0.4695(3) 0.3836(9) 0.0635(17) Uani 1 1 d D U . . .
C4 C 0.3988(12) 0.3999(3) 0.5983(14) 0.102(3) Uani 1 1 d D U . . .
H4A H 0.3387 0.3756 0.5053 0.122 Uiso 1 1 calc R U . . .
H4B H 0.4928 0.3795 0.6729 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2828(8) 0.3656(3) 0.7544(9) 0.0652(18) Uani 1 1 d D . . . .
H5A H 0.3765 0.3585 0.8567 0.078 Uiso 1 1 calc R U . . .
H5B H 0.2628 0.3324 0.6857 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1454(10) 0.3760(4) 0.7868(12) 0.113(4) Uani 1 1 d D . . . .
H6A H 0.1421 0.3481 0.8623 0.135 Uiso 1 1 calc R U . . .
H6B H 0.1524 0.4134 0.8334 0.135 Uiso 1 1 calc R U . . .
C7 C -0.1315(11) 0.3759(4) 0.6535(10) 0.091(3) Uani 1 1 d D . . . .
H7A H -0.1373 0.4124 0.6986 0.109 Uiso 1 1 calc R U . . .
H7B H -0.1338 0.3463 0.7254 0.109 Uiso 1 1 calc R U . . .
C8 C -0.2632(9) 0.3690(4) 0.4863(11) 0.095(3) Uani 1 1 d D . . . .
H8A H -0.2495 0.3340 0.4388 0.114 Uiso 1 1 calc R U . . .
H8B H -0.3628 0.3669 0.4909 0.114 Uiso 1 1 calc R U . . .
C9 C -0.3692(9) 0.4031(3) 0.2234(9) 0.079(2) Uani 1 1 d D . . . .
H9A H -0.4758 0.3964 0.2075 0.095 Uiso 1 1 calc R U . . .
H9B H -0.3350 0.3698 0.1864 0.095 Uiso 1 1 calc R U . . .
C10 C -0.3675(9) 0.4530(4) 0.1271(10) 0.097(3) Uani 1 1 d D . . . .
H10A H -0.4454 0.4482 0.0138 0.116 Uiso 1 1 calc R U . . .
H10B H -0.3942 0.4867 0.1691 0.116 Uiso 1 1 calc R U . . .
C11 C -0.1491(9) 0.4116(5) 0.1128(12) 0.101(3) Uani 1 1 d D . . . .
H11A H -0.2268 0.3927 0.0155 0.121 Uiso 1 1 calc R U . . .
H11B H -0.1213 0.3862 0.2047 0.121 Uiso 1 1 calc R U . . .
C12 C -0.0066(9) 0.4240(5) 0.0929(11) 0.101(3) Uani 1 1 d D . . . .
H12A H 0.0360 0.3890 0.0745 0.121 Uiso 1 1 calc R U . . .
H12B H -0.0352 0.4481 -0.0019 0.121 Uiso 1 1 calc R U . . .
C13 C 0.2472(10) 0.4380(4) 0.2469(15) 0.135(5) Uani 1 1 d D . . . .
H13A H 0.2520 0.4466 0.1462 0.162 Uiso 1 1 calc R U . . .
H13B H 0.2650 0.3977 0.2669 0.162 Uiso 1 1 calc R U . . .
Cl Cl -0.4797(7) 0.2528(2) 0.0537(8) 0.1048(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
Cs1 O3 3.088(5) . ?
Cs1 O3 3.088(5) 3_566 ?
Cs1 O4 3.190(5) . ?
Cs1 O4 3.190(5) 3_566 ?
Cs1 O2 3.287(6) 3_566 ?
Cs1 O2 3.287(6) . ?
Cs1 O5 3.345(5) . ?
Cs1 O5 3.345(5) 3_566 ?
Cs1 O1 3.370(5) . ?
Cs1 O1 3.370(5) 3_566 ?
Cs1 C7 3.752(8) 3_566 ?
Cs1 C6 3.796(9) 3_566 ?
O1 C4 1.397(9) . ?
O1 C5 1.426(7) . ?
O2 C6 1.440(11) . ?
O2 C7 1.447(10) . ?
O3 C8 1.344(10) . ?
O3 C9 1.455(9) . ?
O4 C11 1.355(11) . ?
O4 C10 1.456(10) . ?
O5 C13 1.320(11) . ?
O5 C12 1.385(8) . ?
C1 C2 1.376(11) . ?
C1 C3 1.391(12) 3_666 ?
C1 H1 0.9400 . ?
C2 C3 1.373(10) . ?
C2 C4 1.503(5) . ?
C3 C1 1.391(12) 3_666 ?
C3 C13 1.504(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.505(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.498(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.495(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.495(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cs1 O3 180.0 . 3_566 ?
O3 Cs1 O4 54.54(16) . . ?
O3 Cs1 O4 125.45(16) 3_566 . ?
O3 Cs1 O4 125.46(16) . 3_566 ?
O3 Cs1 O4 54.54(16) 3_566 3_566 ?
O4 Cs1 O4 180.0 . 3_566 ?
O3 Cs1 O2 129.43(15) . 3_566 ?
O3 Cs1 O2 50.57(15) 3_566 3_566 ?
O4 Cs1 O2 89.76(17) . 3_566 ?
O4 Cs1 O2 90.24(17) 3_566 3_566 ?
O3 Cs1 O2 50.57(15) . . ?
O3 Cs1 O2 129.43(15) 3_566 . ?
O4 Cs1 O2 90.24(17) . . ?
O4 Cs1 O2 89.76(17) 3_566 . ?
O2 Cs1 O2 180.0 3_566 . ?
O3 Cs1 O5 90.85(15) . . ?
O3 Cs1 O5 89.15(15) 3_566 . ?
O4 Cs1 O5 50.49(13) . . ?
O4 Cs1 O5 129.51(14) 3_566 . ?
O2 Cs1 O5 90.50(17) 3_566 . ?
O2 Cs1 O5 89.50(17) . . ?
O3 Cs1 O5 89.15(15) . 3_566 ?
O3 Cs1 O5 90.85(15) 3_566 3_566 ?
O4 Cs1 O5 129.51(14) . 3_566 ?
O4 Cs1 O5 50.49(14) 3_566 3_566 ?
O2 Cs1 O5 89.50(17) 3_566 3_566 ?
O2 Cs1 O5 90.50(17) . 3_566 ?
O5 Cs1 O5 180.0 . 3_566 ?
O3 Cs1 O1 98.84(15) . . ?
O3 Cs1 O1 81.16(15) 3_566 . ?
O4 Cs1 O1 108.62(15) . . ?
O4 Cs1 O1 71.38(15) 3_566 . ?
O2 Cs1 O1 128.39(12) 3_566 . ?
O2 Cs1 O1 51.61(12) . . ?
O5 Cs1 O1 69.09(14) . . ?
O5 Cs1 O1 110.92(14) 3_566 . ?
O3 Cs1 O1 81.17(15) . 3_566 ?
O3 Cs1 O1 98.83(15) 3_566 3_566 ?
O4 Cs1 O1 71.38(15) . 3_566 ?
O4 Cs1 O1 108.62(15) 3_566 3_566 ?
O2 Cs1 O1 51.61(12) 3_566 3_566 ?
O2 Cs1 O1 128.39(12) . 3_566 ?
O5 Cs1 O1 110.91(14) . 3_566 ?
O5 Cs1 O1 69.08(14) 3_566 3_566 ?
O1 Cs1 O1 180.0 . 3_566 ?
O3 Cs1 C7 141.80(18) . 3_566 ?
O3 Cs1 C7 38.20(18) 3_566 3_566 ?
O4 Cs1 C7 90.28(17) . 3_566 ?
O4 Cs1 C7 89.72(17) 3_566 3_566 ?
O2 Cs1 C7 22.50(17) 3_566 3_566 ?
O2 Cs1 C7 157.50(17) . 3_566 ?
O5 Cs1 C7 73.64(18) . 3_566 ?
O5 Cs1 C7 106.36(18) 3_566 3_566 ?
O1 Cs1 C7 107.25(17) . 3_566 ?
O1 Cs1 C7 72.75(17) 3_566 3_566 ?
O3 Cs1 C6 108.54(18) . 3_566 ?
O3 Cs1 C6 71.45(18) 3_566 3_566 ?
O4 Cs1 C6 69.25(19) . 3_566 ?
O4 Cs1 C6 110.75(19) 3_566 3_566 ?
O2 Cs1 C6 21.99(17) 3_566 3_566 ?
O2 Cs1 C6 158.01(17) . 3_566 ?
O5 Cs1 C6 83.49(18) . 3_566 ?
O5 Cs1 C6 96.51(18) 3_566 3_566 ?
O1 Cs1 C6 141.37(13) . 3_566 ?
O1 Cs1 C6 38.63(13) 3_566 3_566 ?
C7 Cs1 C6 36.56(18) 3_566 3_566 ?
C4 O1 C5 112.5(5) . . ?
C4 O1 Cs1 120.2(5) . . ?
C5 O1 Cs1 114.6(3) . . ?
C6 O2 C7 110.2(6) . . ?
C6 O2 Cs1 99.3(4) . . ?
C7 O2 Cs1 97.1(5) . . ?
C8 O3 C9 112.2(6) . . ?
C8 O3 Cs1 123.5(5) . . ?
C9 O3 Cs1 120.5(4) . . ?
C11 O4 C10 115.6(6) . . ?
C11 O4 Cs1 108.5(5) . . ?
C10 O4 Cs1 104.1(5) . . ?
C13 O5 C12 110.1(6) . . ?
C13 O5 Cs1 129.4(6) . . ?
C12 O5 Cs1 117.8(4) . . ?
C2 C1 C3 121.9(7) . 3_666 ?
C2 C1 H1 119.1 . . ?
C3 C1 H1 119.1 3_666 . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 C4 122.9(7) . . ?
C1 C2 C4 117.1(8) . . ?
C2 C3 C1 118.1(6) . 3_666 ?
C2 C3 C13 124.7(8) . . ?
C1 C3 C13 117.1(8) 3_666 . ?
O1 C4 C2 110.4(5) . . ?
O1 C4 H4A 109.6 . . ?
C2 C4 H4A 109.6 . . ?
O1 C4 H4B 109.6 . . ?
C2 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O1 C5 C6 110.2(5) . . ?
O1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
O1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
O2 C6 C5 106.1(7) . . ?
O2 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
O2 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
O2 C7 C8 104.4(7) . . ?
O2 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
O2 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
O3 C8 C7 109.6(7) . . ?
O3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C10 109.8(6) . . ?
O3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O4 C10 C9 109.3(7) . . ?
O4 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 C12 111.4(8) . . ?
O4 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O4 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O5 C12 C11 111.0(6) . . ?
O5 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
O5 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O5 C13 C3 112.9(8) . . ?
O5 C13 H13A 109.0 . . ?
C3 C13 H13A 109.0 . . ?
O5 C13 H13B 109.0 . . ?
C3 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.136


# start Validation Reply Form
_vrf_PLAT602_3                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: SQUEEZE was used because it was impossible to find disordered 
solvent molecules.
;
# end Validation Reply Form
