# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1935535'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_1          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_1          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.70 Ang.
RESPONSE: This is a result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 La O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         547.08

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.8148(5)
_cell_length_b                   11.3729(5)
_cell_length_c                   11.8979(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.398(2)
_cell_angle_gamma                90
_cell_volume                     1533.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10273
_cell_measurement_theta_min      5.056
_cell_measurement_theta_max      57.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10261
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2085
_reflns_number_gt                2000
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0326P)²+0.0802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2085
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_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
La1 La 0.62809(2) 0.0000 0.16525(2) 0.01367(7) Uani 1 2 d S T P . .
C5 C 0.9984(3) 0.0000 0.1467(3) 0.0240(6) Uani 1 2 d S T P . .
O2 O 0.6067(2) 0.0000 -0.0488(2) 0.0279(5) Uani 1 2 d S T P . .
C7 C 0.5000 -0.2446(3) 0.0000 0.0280(7) Uani 1 2 d S T P . .
F2 F 0.01013(17) 0.20848(18) 0.1431(2) 0.0549(6) Uani 1 1 d . . . . .
F1 F 0.22797(18) 0.20564(18) 0.1317(2) 0.0539(6) Uani 1 1 d . . . . .
O1 O 0.4375(2) 0.0000 0.2393(3) 0.0465(9) Uani 1 2 d S T P . .
F3 F 0.35561(17) -0.38184(15) 0.10063(18) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.5630(2) -0.19704(16) 0.08969(19) 0.0402(5) Uani 1 1 d . . . . .
O3 O 0.82384(17) -0.09628(19) 0.1610(2) 0.0410(5) Uani 1 1 d . . . . .
OW1 O 0.6818(2) 0.1365(2) 0.3432(2) 0.0440(5) Uani 1 1 d D . . . .
C4 C 0.0595(2) 0.1036(2) 0.1421(2) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.2352(3) 0.0000 0.1367(3) 0.0237(6) Uani 1 2 d S T P . .
C1 C 0.3642(3) 0.0000 0.1420(3) 0.0246(7) Uani 1 2 d S T P . .
C3 C 0.1746(2) 0.1032(2) 0.1361(2) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.5000 -0.3773(3) 0.0000 0.0249(6) Uani 1 2 d S T P . .
C6 C 0.8735(3) 0.0000 0.1580(3) 0.0254(7) Uani 1 2 d S T P . .
C9 C 0.4278(2) -0.4393(2) 0.0510(2) 0.0250(4) Uani 1 1 d . . . . .
OW2 O 0.6187(4) 0.0000 0.5264(4) 0.0756(14) Uani 1 2 d S T P . .
HW1 H 0.674(5) 0.220(2) 0.328(5) 0.082(17) Uiso 1 1 d D . . . .
HW2 H 0.666(7) 0.130(7) 0.418(4) 0.15(3) 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
La1 O4 2.4558(19) . ?
La1 O4 2.4558(19) 6 ?
La1 O2 2.488(2) . ?
La1 OW1 2.557(2) . ?
La1 OW1 2.557(2) 6 ?
La1 O3 2.5723(18) 6 ?
La1 O3 2.5723(18) . ?
La1 O1 2.639(3) . ?
La1 O2 2.729(3) 5_655 ?
La1 C6 2.925(3) . ?
La1 C1 3.051(3) . ?
La1 La1 4.2313(4) 5_655 ?
C5 C4 1.391(3) 1_655 ?
C5 C4 1.391(3) 6_655 ?
C5 C6 1.519(4) . ?
O2 C1 1.249(4) 5_655 ?
O2 La1 2.729(3) 5_655 ?
C7 O4 1.240(2) 2_655 ?
C7 O4 1.240(2) . ?
C7 C8 1.509(4) . ?
F2 C4 1.330(3) . ?
F1 C3 1.333(3) . ?
O1 C1 1.235(5) . ?
F3 C9 1.337(3) . ?
O3 C6 1.248(3) . ?
C4 C3 1.381(3) . ?
C4 C5 1.391(3) 1_455 ?
C2 C3 1.375(3) . ?
C2 C3 1.375(3) 6 ?
C2 C1 1.508(4) . ?
C1 O2 1.249(4) 5_655 ?
C8 C9 1.373(3) . ?
C8 C9 1.373(3) 2_655 ?
C6 O3 1.248(3) 6 ?
C9 C9 1.381(4) 6_545 ?

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
O4 La1 O4 131.71(10) . 6 ?
O4 La1 O2 72.21(5) . . ?
O4 La1 O2 72.21(5) 6 . ?
O4 La1 OW1 146.74(8) . . ?
O4 La1 OW1 74.20(8) 6 . ?
O2 La1 OW1 141.03(7) . . ?
O4 La1 OW1 74.20(8) . 6 ?
O4 La1 OW1 146.74(8) 6 6 ?
O2 La1 OW1 141.03(6) . 6 ?
OW1 La1 OW1 74.80(12) . 6 ?
O4 La1 O3 124.86(8) . 6 ?
O4 La1 O3 78.15(8) 6 6 ?
O2 La1 O3 79.15(8) . 6 ?
OW1 La1 O3 75.14(8) . 6 ?
OW1 La1 O3 105.11(8) 6 6 ?
O4 La1 O3 78.15(8) . . ?
O4 La1 O3 124.86(8) 6 . ?
O2 La1 O3 79.15(8) . . ?
OW1 La1 O3 105.11(8) . . ?
OW1 La1 O3 75.14(8) 6 . ?
O3 La1 O3 50.39(10) 6 . ?
O4 La1 O1 85.05(7) . . ?
O4 La1 O1 85.05(7) 6 . ?
O2 La1 O1 119.48(8) . . ?
OW1 La1 O1 76.07(8) . . ?
OW1 La1 O1 76.07(8) 6 . ?
O3 La1 O1 149.67(6) 6 . ?
O3 La1 O1 149.67(6) . . ?
O4 La1 O2 69.26(6) . 5_655 ?
O4 La1 O2 69.25(6) 6 5_655 ?
O2 La1 O2 71.67(8) . 5_655 ?
OW1 La1 O2 113.53(6) . 5_655 ?
OW1 La1 O2 113.53(6) 6 5_655 ?
O3 La1 O2 141.34(7) 6 5_655 ?
O3 La1 O2 141.34(7) . 5_655 ?
O1 La1 O2 47.81(8) . 5_655 ?
O4 La1 C6 101.52(7) . . ?
O4 La1 C6 101.52(7) 6 . ?
O2 La1 C6 77.57(9) . . ?
OW1 La1 C6 90.47(8) . . ?
OW1 La1 C6 90.47(8) 6 . ?
O3 La1 C6 25.20(5) 6 . ?
O3 La1 C6 25.20(5) . . ?
O1 La1 C6 162.95(10) . . ?
O2 La1 C6 149.24(8) 5_655 . ?
O4 La1 C1 76.14(6) . . ?
O4 La1 C1 76.14(6) 6 . ?
O2 La1 C1 95.81(9) . . ?
OW1 La1 C1 94.78(8) . . ?
OW1 La1 C1 94.78(8) 6 . ?
O3 La1 C1 154.10(5) 6 . ?
O3 La1 C1 154.10(5) . . ?
O1 La1 C1 23.67(9) . . ?
O2 La1 C1 24.15(8) 5_655 . ?
C6 La1 C1 173.38(9) . . ?
O4 La1 La1 65.92(5) . 5_655 ?
O4 La1 La1 65.92(5) 6 5_655 ?
O2 La1 La1 37.75(5) . 5_655 ?
OW1 La1 La1 135.61(6) . 5_655 ?
OW1 La1 La1 135.61(6) 6 5_655 ?
O3 La1 La1 113.14(6) 6 5_655 ?
O3 La1 La1 113.14(6) . 5_655 ?
O1 La1 La1 81.73(6) . 5_655 ?
O2 La1 La1 33.92(5) 5_655 5_655 ?
C6 La1 La1 115.32(7) . 5_655 ?
C1 La1 La1 58.07(7) . 5_655 ?
C4 C5 C4 115.7(3) 1_655 6_655 ?
C4 C5 C6 122.13(14) 1_655 . ?
C4 C5 C6 122.13(14) 6_655 . ?
C1 O2 La1 159.1(2) 5_655 . ?
C1 O2 La1 92.5(2) 5_655 5_655 ?
La1 O2 La1 108.33(8) . 5_655 ?
O4 C7 O4 128.3(3) 2_655 . ?
O4 C7 C8 115.87(16) 2_655 . ?
O4 C7 C8 115.86(16) . . ?
C1 O1 La1 97.2(2) . . ?
C7 O4 La1 139.73(19) . . ?
C6 O3 La1 93.43(16) . . ?
F2 C4 C3 116.3(2) . . ?
F2 C4 C5 121.7(2) . 1_455 ?
C3 C4 C5 122.0(2) . 1_455 ?
C3 C2 C3 117.4(3) . 6 ?
C3 C2 C1 121.31(14) . . ?
C3 C2 C1 121.31(14) 6 . ?
O1 C1 O2 122.4(3) . 5_655 ?
O1 C1 C2 118.2(3) . . ?
O2 C1 C2 119.4(3) 5_655 . ?
O1 C1 La1 59.09(17) . . ?
O2 C1 La1 63.31(17) 5_655 . ?
C2 C1 La1 177.3(2) . . ?
F1 C3 C2 119.6(2) . . ?
F1 C3 C4 118.9(2) . . ?
C2 C3 C4 121.4(2) . . ?
C9 C8 C9 118.2(3) . 2_655 ?
C9 C8 C7 120.91(14) . . ?
C9 C8 C7 120.91(14) 2_655 . ?
O3 C6 O3 122.7(3) . 6 ?
O3 C6 C5 118.63(15) . . ?
O3 C6 C5 118.63(15) 6 . ?
O3 C6 La1 61.37(15) . . ?
O3 C6 La1 61.37(15) 6 . ?
C5 C6 La1 176.7(2) . . ?
F3 C9 C8 119.8(2) . . ?
F3 C9 C9 119.26(13) . 6_545 ?
C8 C9 C9 120.91(14) . 6_545 ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.157

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1935537'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_3          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_3          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.69 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 O9 Pr'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         549.08

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.7587(7)
_cell_length_b                   11.3554(7)
_cell_length_c                   11.9289(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.930(11)
_cell_angle_gamma                90
_cell_volume                     1523.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7456
_cell_measurement_theta_min      5.060
_cell_measurement_theta_max      54.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.319
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7456
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         27.388
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1823
_reflns_number_gt                1715
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0227P)²+0.1487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1823
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.081
_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
Pr1 Pr 0.62768(2) 0.0000 0.16340(2) 0.01344(7) Uani 1 2 d S T P . .
O4 O 0.82142(16) -0.09630(18) 0.16111(19) 0.0380(5) Uani 1 1 d . . . . .
C1 C 0.3666(3) 0.0000 0.1407(3) 0.0237(8) Uani 1 2 d S T P . .
OW1 O 0.6829(2) 0.1342(2) 0.33912(18) 0.0396(5) Uani 1 1 d D . . . .
F2 F 0.64352(15) -0.38148(14) -0.10145(15) 0.0381(4) Uani 1 1 d . . . . .
C8 C 0.5000 -0.3765(3) 0.0000 0.0225(8) Uani 1 2 d S T P . .
F3 F 0.00921(15) 0.20949(15) 0.14239(19) 0.0515(5) Uani 1 1 d . . . . .
O1 O 0.4411(2) 0.0000 0.2384(2) 0.0440(8) Uani 1 2 d S T P . .
F1 F 0.22856(15) 0.20616(16) 0.13179(19) 0.0520(5) Uani 1 1 d . . . . .
C9 C 0.5716(2) -0.4396(2) -0.0515(2) 0.0240(5) Uani 1 1 d . . . . .
O2 O 0.6067(2) 0.0000 -0.0465(2) 0.0240(6) Uani 1 2 d S T P . .
O3 O 0.56330(18) -0.19555(15) 0.09074(16) 0.0348(5) Uani 1 1 d . . . . .
C5 C 0.9973(3) 0.0000 0.1464(3) 0.0217(7) Uani 1 2 d S T P . .
C2 C 0.2352(3) 0.0000 0.1360(3) 0.0238(8) Uani 1 2 d S T P . .
C6 C 0.8720(3) 0.0000 0.1576(3) 0.0246(8) Uani 1 2 d S T P . .
C3 C 0.1744(2) 0.1032(2) 0.1363(2) 0.0277(6) Uani 1 1 d . . . . .
C7 C 0.5000 -0.2434(3) 0.0000 0.0250(8) Uani 1 2 d S T P . .
C4 C 0.0587(2) 0.1035(2) 0.1419(2) 0.0264(6) Uani 1 1 d . . . . .
OW2 O 0.6189(4) 0.0000 0.5236(3) 0.0764(13) Uani 1 2 d S T P . .
HW1 H 0.675(3) 0.2167(17) 0.334(3) 0.075(13) Uiso 1 1 d D . . . .
HW2 H 0.646(5) 0.117(5) 0.399(4) 0.16(3) 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
Pr1 O3 2.4234(17) . ?
Pr1 O3 2.4234(17) 6 ?
Pr1 O2 2.444(2) . ?
Pr1 OW1 2.519(2) 6 ?
Pr1 OW1 2.519(2) . ?
Pr1 O4 2.5343(18) 6 ?
Pr1 O4 2.5343(18) . ?
Pr1 O1 2.599(3) . ?
Pr1 O2 2.702(2) 5_655 ?
Pr1 C6 2.894(3) . ?
Pr1 C1 3.002(3) . ?
O4 C6 1.251(2) . ?
C1 O1 1.237(4) . ?
C1 O2 1.251(4) 5_655 ?
C1 C2 1.530(5) . ?
OW1 HW1 0.942(19) . ?
OW1 HW2 0.95(2) . ?
F2 C9 1.341(3) . ?
C8 C9 1.379(3) . ?
C8 C9 1.379(3) 2_655 ?
C8 C7 1.511(5) . ?
F3 C4 1.337(3) . ?
F1 C3 1.340(3) . ?
C9 C9 1.371(5) 6_545 ?
O2 C1 1.251(4) 5_655 ?
O2 Pr1 2.702(2) 5_655 ?
O3 C7 1.246(2) . ?
C5 C4 1.389(3) 1_655 ?
C5 C4 1.389(3) 6_655 ?
C5 C6 1.518(5) . ?
C2 C3 1.373(3) 6 ?
C2 C3 1.373(3) . ?
C6 O4 1.251(2) 6 ?
C3 C4 1.381(4) . ?
C7 O3 1.246(2) 2_655 ?
C4 C5 1.389(3) 1_455 ?

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 Pr1 O3 132.78(9) . 6 ?
O3 Pr1 O2 72.89(5) . . ?
O3 Pr1 O2 72.89(5) 6 . ?
O3 Pr1 OW1 73.82(7) . 6 ?
O3 Pr1 OW1 146.09(7) 6 6 ?
O2 Pr1 OW1 141.03(6) . 6 ?
O3 Pr1 OW1 146.08(7) . . ?
O3 Pr1 OW1 73.82(7) 6 . ?
O2 Pr1 OW1 141.03(6) . . ?
OW1 Pr1 OW1 74.44(11) 6 . ?
O3 Pr1 O4 125.43(7) . 6 ?
O3 Pr1 O4 77.81(7) 6 6 ?
O2 Pr1 O4 79.14(7) . 6 ?
OW1 Pr1 O4 104.79(7) 6 6 ?
OW1 Pr1 O4 74.53(7) . 6 ?
O3 Pr1 O4 77.81(7) . . ?
O3 Pr1 O4 125.43(7) 6 . ?
O2 Pr1 O4 79.14(7) . . ?
OW1 Pr1 O4 74.53(7) 6 . ?
OW1 Pr1 O4 104.79(7) . . ?
O4 Pr1 O4 51.12(9) 6 . ?
O3 Pr1 O1 85.18(6) . . ?
O3 Pr1 O1 85.18(6) 6 . ?
O2 Pr1 O1 120.61(8) . . ?
OW1 Pr1 O1 75.67(7) 6 . ?
OW1 Pr1 O1 75.67(7) . . ?
O4 Pr1 O1 148.78(6) 6 . ?
O4 Pr1 O1 148.78(6) . . ?
O3 Pr1 O2 69.52(5) . 5_655 ?
O3 Pr1 O2 69.52(5) 6 5_655 ?
O2 Pr1 O2 71.83(8) . 5_655 ?
OW1 Pr1 O2 113.97(6) 6 5_655 ?
OW1 Pr1 O2 113.97(6) . 5_655 ?
O4 Pr1 O2 141.21(6) 6 5_655 ?
O4 Pr1 O2 141.21(6) . 5_655 ?
O1 Pr1 O2 48.79(7) . 5_655 ?
O3 Pr1 C6 101.55(6) . . ?
O3 Pr1 C6 101.55(6) 6 . ?
O2 Pr1 C6 77.28(9) . . ?
OW1 Pr1 C6 90.17(8) 6 . ?
OW1 Pr1 C6 90.17(8) . . ?
O4 Pr1 C6 25.57(4) 6 . ?
O4 Pr1 C6 25.57(4) . . ?
O1 Pr1 C6 162.10(9) . . ?
O2 Pr1 C6 149.11(9) 5_655 . ?
O3 Pr1 C1 76.29(6) . . ?
O3 Pr1 C1 76.29(6) 6 . ?
O2 Pr1 C1 96.45(9) . . ?
OW1 Pr1 C1 94.82(8) 6 . ?
OW1 Pr1 C1 94.82(8) . . ?
O4 Pr1 C1 153.87(5) 6 . ?
O4 Pr1 C1 153.87(5) . . ?
O1 Pr1 C1 24.17(9) . . ?
O2 Pr1 C1 24.62(8) 5_655 . ?
C6 Pr1 C1 173.73(10) . . ?
C6 O4 Pr1 93.49(17) . . ?
O1 C1 O2 123.5(3) . 5_655 ?
O1 C1 C2 117.7(3) . . ?
O2 C1 C2 118.8(3) 5_655 . ?
O1 C1 Pr1 59.34(18) . . ?
O2 C1 Pr1 64.16(18) 5_655 . ?
C2 C1 Pr1 177.1(2) . . ?
Pr1 OW1 HW1 124(2) . . ?
Pr1 OW1 HW2 116(4) . . ?
HW1 OW1 HW2 101(4) . . ?
C9 C8 C9 117.3(3) . 2_655 ?
C9 C8 C7 121.33(16) . . ?
C9 C8 C7 121.33(16) 2_655 . ?
C1 O1 Pr1 96.5(2) . . ?
F2 C9 C9 119.49(13) . 6_545 ?
F2 C9 C8 119.2(2) . . ?
C9 C9 C8 121.33(16) 6_545 . ?
C1 O2 Pr1 160.6(2) 5_655 . ?
C1 O2 Pr1 91.2(2) 5_655 5_655 ?
Pr1 O2 Pr1 108.17(8) . 5_655 ?
C7 O3 Pr1 139.11(19) . . ?
C4 C5 C4 115.7(3) 1_655 6_655 ?
C4 C5 C6 122.14(15) 1_655 . ?
C4 C5 C6 122.14(15) 6_655 . ?
C3 C2 C3 117.1(3) 6 . ?
C3 C2 C1 121.41(16) 6 . ?
C3 C2 C1 121.41(16) . . ?
O4 C6 O4 121.8(3) 6 . ?
O4 C6 C5 119.08(16) 6 . ?
O4 C6 C5 119.08(16) . . ?
O4 C6 Pr1 60.94(16) 6 . ?
O4 C6 Pr1 60.94(16) . . ?
C5 C6 Pr1 176.5(2) . . ?
F1 C3 C2 119.3(2) . . ?
F1 C3 C4 119.1(2) . . ?
C2 C3 C4 121.6(2) . . ?
O3 C7 O3 128.3(3) 2_655 . ?
O3 C7 C8 115.87(16) 2_655 . ?
O3 C7 C8 115.87(16) . . ?
F3 C4 C3 116.0(2) . . ?
F3 C4 C5 122.0(2) . 1_455 ?
C3 C4 C5 122.0(2) . 1_455 ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1935538'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_4          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_4          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.68 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules. 
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 Nd O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            'Light Purple'

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         552.41

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.7314(4)
_cell_length_b                   11.3436(4)
_cell_length_c                   11.9360(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.150(7)
_cell_angle_gamma                90
_cell_volume                     1517.77(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11211
_cell_measurement_theta_min      5.065
_cell_measurement_theta_max      60.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.543
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11205
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2293
_reflns_number_gt                2256
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0231P)²+0.9782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2293
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0397
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.004
_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
Nd1 Nd 0.62778(2) 0.0000 0.66263(2) 0.01273(4) Uani 1 2 d S T P . .
O1 O 0.44266(17) 0.0000 0.73783(17) 0.0449(6) Uani 1 2 d S T P . .
O2 O 0.60645(15) 0.0000 0.45387(15) 0.0245(3) Uani 1 2 d S T P . .
F3 F 0.35618(12) -0.38132(10) 0.60137(12) 0.0388(3) Uani 1 1 d . . . . .
F1 F 0.22880(12) -0.20671(12) 0.63147(16) 0.0520(4) Uani 1 1 d . . . . .
F2 F 0.00890(12) -0.20980(12) 0.64266(16) 0.0518(4) Uani 1 1 d . . . . .
OW1 O 0.68294(15) 0.13337(15) 0.83781(13) 0.0388(3) Uani 1 1 d D . . . .
O3 O 0.56363(13) -0.19518(11) 0.59108(12) 0.0342(3) Uani 1 1 d . . . . .
O4 O 0.82092(12) -0.09665(13) 0.66120(15) 0.0383(4) Uani 1 1 d . . . . .
C5 C 0.9971(2) 0.0000 0.6467(2) 0.0224(4) Uani 1 2 d S T P . .
C7 C 0.5000 -0.2429(2) 0.5000 0.0245(5) Uani 1 2 d S T P . .
C1 C 0.3665(2) 0.0000 0.6406(2) 0.0227(5) Uani 1 2 d S T P . .
C8 C 0.5000 -0.37624(19) 0.5000 0.0224(4) Uani 1 2 d S T P . .
C4 C 0.05845(15) -0.10413(17) 0.64173(17) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.2363(2) 0.0000 0.6358(2) 0.0225(4) Uani 1 2 d S T P . .
C3 C 0.17502(15) -0.10369(17) 0.63630(17) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.42815(16) -0.43926(14) 0.55120(15) 0.0244(3) Uani 1 1 d . . . . .
C6 C 0.8716(2) 0.0000 0.6580(2) 0.0236(5) Uani 1 2 d S T P . .
OW2 O 0.6188(3) 0.0000 1.0221(3) 0.0807(10) Uani 1 2 d S T P . .
HW1 H 0.672(3) 0.2162(17) 0.831(3) 0.097(13) Uiso 1 1 d D . . . .
HW2 H 0.654(5) 0.120(5) 0.904(3) 0.16(2) 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
Nd1 O3 2.4122(12) . ?
Nd1 O3 2.4122(12) 6 ?
Nd1 O2 2.4298(17) . ?
Nd1 OW1 2.5063(14) 6 ?
Nd1 OW1 2.5063(14) . ?
Nd1 O4 2.5216(13) 6 ?
Nd1 O4 2.5217(13) . ?
Nd1 O1 2.5830(19) . ?
Nd1 O2 2.6889(17) 5_656 ?
Nd1 C6 2.878(2) . ?
Nd1 C1 2.998(2) . ?
O1 C1 1.239(3) . ?
O2 C1 1.258(3) 5_656 ?
O2 Nd1 2.6889(17) 5_656 ?
F3 C9 1.342(2) . ?
F1 C3 1.337(2) . ?
F2 C4 1.334(2) . ?
OW1 HW1 0.948(19) . ?
OW1 HW2 0.955(19) . ?
O3 C7 1.2463(16) . ?
O4 C6 1.2534(18) . ?
C5 C4 1.393(2) 6_655 ?
C5 C4 1.393(2) 1_655 ?
C5 C6 1.517(3) . ?
C7 O3 1.2463(16) 2_656 ?
C7 C8 1.513(3) . ?
C1 O2 1.258(3) 5_656 ?
C1 C2 1.512(3) . ?
C8 C9 1.378(2) 2_656 ?
C8 C9 1.378(2) . ?
C4 C3 1.388(2) . ?
C4 C5 1.393(2) 1_455 ?
C2 C3 1.379(2) 6 ?
C2 C3 1.379(2) . ?
C9 C9 1.378(3) 6_545 ?
C6 O4 1.2534(18) 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
O3 Nd1 O3 133.23(6) . 6 ?
O3 Nd1 O2 73.14(3) . . ?
O3 Nd1 O2 73.14(3) 6 . ?
O3 Nd1 OW1 73.63(5) . 6 ?
O3 Nd1 OW1 145.71(5) 6 6 ?
O2 Nd1 OW1 141.15(4) . 6 ?
O3 Nd1 OW1 145.71(5) . . ?
O3 Nd1 OW1 73.63(5) 6 . ?
O2 Nd1 OW1 141.15(4) . . ?
OW1 Nd1 OW1 74.26(8) 6 . ?
O3 Nd1 O4 125.72(5) . 6 ?
O3 Nd1 O4 77.62(5) 6 6 ?
O2 Nd1 O4 79.29(5) . 6 ?
OW1 Nd1 O4 104.87(6) 6 6 ?
OW1 Nd1 O4 74.44(5) . 6 ?
O3 Nd1 O4 77.62(5) . . ?
O3 Nd1 O4 125.72(5) 6 . ?
O2 Nd1 O4 79.29(5) . . ?
OW1 Nd1 O4 74.44(5) 6 . ?
OW1 Nd1 O4 104.87(6) . . ?
O4 Nd1 O4 51.54(7) 6 . ?
O3 Nd1 O1 85.21(4) . . ?
O3 Nd1 O1 85.21(4) 6 . ?
O2 Nd1 O1 120.90(6) . . ?
OW1 Nd1 O1 75.33(5) 6 . ?
OW1 Nd1 O1 75.33(5) . . ?
O4 Nd1 O1 148.38(4) 6 . ?
O4 Nd1 O1 148.38(4) . . ?
O3 Nd1 O2 69.66(4) . 5_656 ?
O3 Nd1 O2 69.66(4) 6 5_656 ?
O2 Nd1 O2 71.89(6) . 5_656 ?
OW1 Nd1 O2 113.86(5) 6 5_656 ?
OW1 Nd1 O2 113.86(5) . 5_656 ?
O4 Nd1 O2 141.23(5) 6 5_656 ?
O4 Nd1 O2 141.23(5) . 5_656 ?
O1 Nd1 O2 49.01(6) . 5_656 ?
O3 Nd1 C6 101.61(4) . . ?
O3 Nd1 C6 101.61(4) 6 . ?
O2 Nd1 C6 77.44(6) . . ?
OW1 Nd1 C6 90.15(6) 6 . ?
OW1 Nd1 C6 90.15(6) . . ?
O4 Nd1 C6 25.78(3) 6 . ?
O4 Nd1 C6 25.78(3) . . ?
O1 Nd1 C6 161.66(7) . . ?
O2 Nd1 C6 149.33(6) 5_656 . ?
O3 Nd1 C1 76.39(4) . . ?
O3 Nd1 C1 76.39(4) 6 . ?
O2 Nd1 C1 96.69(6) . . ?
OW1 Nd1 C1 94.53(5) 6 . ?
OW1 Nd1 C1 94.53(5) . . ?
O4 Nd1 C1 153.74(4) 6 . ?
O4 Nd1 C1 153.74(4) . . ?
O1 Nd1 C1 24.21(6) . . ?
O2 Nd1 C1 24.80(6) 5_656 . ?
C6 Nd1 C1 174.13(6) . . ?
C1 O1 Nd1 97.04(14) . . ?
C1 O2 Nd1 160.39(16) 5_656 . ?
C1 O2 Nd1 91.50(14) 5_656 5_656 ?
Nd1 O2 Nd1 108.11(6) . 5_656 ?
Nd1 OW1 HW1 122(2) . . ?
Nd1 OW1 HW2 121(3) . . ?
HW1 OW1 HW2 99(4) . . ?
C7 O3 Nd1 138.70(13) . . ?
C6 O4 Nd1 93.19(12) . . ?
C4 C5 C4 116.0(2) 6_655 1_655 ?
C4 C5 C6 122.02(10) 6_655 . ?
C4 C5 C6 122.02(10) 1_655 . ?
O3 C7 O3 128.6(2) . 2_656 ?
O3 C7 C8 115.72(11) . . ?
O3 C7 C8 115.72(11) 2_656 . ?
O1 C1 O2 122.5(2) . 5_656 ?
O1 C1 C2 118.5(2) . . ?
O2 C1 C2 119.1(2) 5_656 . ?
O1 C1 Nd1 58.76(13) . . ?
O2 C1 Nd1 63.70(12) 5_656 . ?
C2 C1 Nd1 177.23(16) . . ?
C9 C8 C9 117.5(2) 2_656 . ?
C9 C8 C7 121.25(10) 2_656 . ?
C9 C8 C7 121.25(10) . . ?
F2 C4 C3 116.20(16) . . ?
F2 C4 C5 122.00(15) . 1_455 ?
C3 C4 C5 121.80(17) . 1_455 ?
C3 C2 C3 117.0(2) 6 . ?
C3 C2 C1 121.46(10) 6 . ?
C3 C2 C1 121.46(10) . . ?
F1 C3 C2 119.47(15) . . ?
F1 C3 C4 118.86(16) . . ?
C2 C3 C4 121.67(17) . . ?
F3 C9 C8 119.43(15) . . ?
F3 C9 C9 119.32(9) . 6_545 ?
C8 C9 C9 121.25(10) . 6_545 ?
O4 C6 O4 122.0(2) . 6 ?
O4 C6 C5 118.99(11) . . ?
O4 C6 C5 118.99(11) 6 . ?
O4 C6 Nd1 61.03(11) . . ?
O4 C6 Nd1 61.03(11) 6 . ?
C5 C6 Nd1 176.19(17) . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.124

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1935539'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_5          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT416_Compound_5          
;
PROBLEM: Short Intra D-H..H-D       Hw2      ..Hw2      .       1.78 Ang.
RESPONSE: This is result of hydrogen bonding interactions between bound water molecules.
;
_vrf_PLAT430_Compound_5          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.68 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 O9 Sm'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         558.52

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.6844(9)
_cell_length_b                   11.2772(5)
_cell_length_c                   11.8934(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.051(8)
_cell_angle_gamma                90
_cell_volume                     1498.28(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7799
_cell_measurement_theta_min      5.087
_cell_measurement_theta_max      56.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.043
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7799
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         28.395
_diffrn_reflns_theta_full        25.500
_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             1966
_reflns_number_gt                1861
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0304P)²+4.0740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1966
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.059
_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
Sm1 Sm 0.12690(2) 0.0000 0.16214(2) 0.01502(7) Uani 1 2 d S T P . .
O1 O -0.0567(3) 0.0000 0.2366(3) 0.0415(9) Uani 1 2 d S T P . .
OW1 O 0.1815(2) 0.1312(2) 0.3363(2) 0.0375(6) Uani 1 1 d D . . . .
C1 C -0.1336(4) 0.0000 0.1392(4) 0.0238(9) Uani 1 2 d S T P . .
C2 C -0.2648(4) 0.0000 0.1354(4) 0.0242(9) Uani 1 2 d S T P . .
O3 O 0.0623(2) -0.19412(19) 0.0932(2) 0.0331(5) Uani 1 1 d . . . . .
O2 O -0.1073(3) 0.0000 0.0439(3) 0.0257(6) Uani 1 2 d S T P . .
O4 O 0.3185(2) -0.0965(2) 0.1613(3) 0.0395(6) Uani 1 1 d . . . . .
F1 F -0.2718(2) 0.2075(2) 0.1312(3) 0.0550(7) Uani 1 1 d . . . . .
F3 F -0.1448(2) -0.3806(2) 0.1011(2) 0.0494(6) Uani 1 1 d . . . . .
C7 C 0.0000 -0.2487(4) 0.0000 0.0252(9) Uani 1 2 d S T P . .
C3 C -0.3255(3) 0.1042(3) 0.1363(3) 0.0295(7) Uani 1 1 d . . . . .
C6 C 0.3693(4) 0.0000 0.1577(4) 0.0256(9) Uani 1 2 d S T P . .
C5 C 0.4961(4) 0.0000 0.1470(4) 0.0239(9) Uani 1 2 d S T P . .
C8 C 0.0000 -0.3759(4) 0.0000 0.0299(10) Uani 1 2 d S T P . .
F2 F -0.4921(2) 0.2107(2) 0.1431(3) 0.0551(7) Uani 1 1 d . . . . .
C4 C -0.4422(3) 0.1044(3) 0.1426(3) 0.0291(7) Uani 1 1 d . . . . .
C9 C -0.0721(3) -0.4380(3) 0.0507(3) 0.0310(7) Uani 1 1 d . . . . .
OW2 O 0.1195(5) 0.0000 0.5237(5) 0.0860(18) Uani 1 2 d S T P . .
HW1 H 0.168(4) 0.2135(19) 0.338(5) 0.069(16) Uiso 1 1 d D . . . .
HW2 H 0.154(8) 0.079(6) 0.387(7) 0.21(5) 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
Sm1 O3 2.381(2) . ?
Sm1 O3 2.381(2) 6 ?
Sm1 O2 2.394(3) 5 ?
Sm1 OW1 2.472(2) . ?
Sm1 OW1 2.472(2) 6 ?
Sm1 O4 2.492(2) 6 ?
Sm1 O4 2.492(2) . ?
Sm1 O1 2.549(3) . ?
Sm1 O2 2.685(3) . ?
Sm1 C6 2.848(4) . ?
Sm1 C1 2.976(4) . ?
O1 C1 1.241(5) . ?
OW1 HW1 0.944(19) . ?
OW1 HW2 0.96(2) . ?
C1 O2 1.259(5) . ?
C1 C2 1.520(5) . ?
C2 C3 1.374(4) 6 ?
C2 C3 1.374(4) . ?
O3 C7 1.290(3) . ?
O2 Sm1 2.394(3) 5 ?
O4 C6 1.247(3) . ?
F1 C3 1.333(4) . ?
F3 C9 1.341(4) . ?
C7 O3 1.290(3) 2 ?
C7 C8 1.434(6) . ?
C3 C4 1.388(4) . ?
C6 O4 1.247(3) 6 ?
C6 C5 1.524(5) . ?
C5 C4 1.389(4) 1_655 ?
C5 C4 1.389(4) 6_655 ?
C8 C9 1.364(4) 2 ?
C8 C9 1.364(4) . ?
F2 C4 1.334(4) . ?
C4 C5 1.389(4) 1_455 ?
C9 C9 1.399(7) 6_545 ?

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 Sm1 O3 133.63(11) . 6 ?
O3 Sm1 O2 73.84(6) . 5 ?
O3 Sm1 O2 73.84(6) 6 5 ?
O3 Sm1 OW1 144.75(9) . . ?
O3 Sm1 OW1 73.53(9) 6 . ?
O2 Sm1 OW1 141.40(7) 5 . ?
O3 Sm1 OW1 73.53(9) . 6 ?
O3 Sm1 OW1 144.75(9) 6 6 ?
O2 Sm1 OW1 141.40(7) 5 6 ?
OW1 Sm1 OW1 73.52(14) . 6 ?
O3 Sm1 O4 126.46(8) . 6 ?
O3 Sm1 O4 77.95(9) 6 6 ?
O2 Sm1 O4 79.18(9) 5 6 ?
OW1 Sm1 O4 74.36(9) . 6 ?
OW1 Sm1 O4 104.66(9) 6 6 ?
O3 Sm1 O4 77.95(9) . . ?
O3 Sm1 O4 126.46(8) 6 . ?
O2 Sm1 O4 79.18(9) 5 . ?
OW1 Sm1 O4 104.66(9) . . ?
OW1 Sm1 O4 74.36(9) 6 . ?
O4 Sm1 O4 51.80(12) 6 . ?
O3 Sm1 O1 84.61(7) . . ?
O3 Sm1 O1 84.61(7) 6 . ?
O2 Sm1 O1 121.21(10) 5 . ?
OW1 Sm1 O1 75.27(9) . . ?
OW1 Sm1 O1 75.27(9) 6 . ?
O4 Sm1 O1 148.18(7) 6 . ?
O4 Sm1 O1 148.18(7) . . ?
O3 Sm1 O2 69.41(6) . . ?
O3 Sm1 O2 69.41(6) 6 . ?
O2 Sm1 O2 71.77(10) 5 . ?
OW1 Sm1 O2 114.32(8) . . ?
OW1 Sm1 O2 114.32(8) 6 . ?
O4 Sm1 O2 140.97(8) 6 . ?
O4 Sm1 O2 140.97(8) . . ?
O1 Sm1 O2 49.45(9) . . ?
O3 Sm1 C6 102.11(7) . . ?
O3 Sm1 C6 102.11(7) 6 . ?
O2 Sm1 C6 77.18(11) 5 . ?
OW1 Sm1 C6 90.09(9) . . ?
OW1 Sm1 C6 90.09(9) 6 . ?
O4 Sm1 C6 25.91(6) 6 . ?
O4 Sm1 C6 25.91(6) . . ?
O1 Sm1 C6 161.60(12) . . ?
O2 Sm1 C6 148.95(11) . . ?
O3 Sm1 C1 75.90(7) . . ?
O3 Sm1 C1 75.90(7) 6 . ?
O2 Sm1 C1 96.79(11) 5 . ?
OW1 Sm1 C1 94.73(9) . . ?
OW1 Sm1 C1 94.73(9) 6 . ?
O4 Sm1 C1 153.61(6) 6 . ?
O4 Sm1 C1 153.61(6) . . ?
O1 Sm1 C1 24.42(11) . . ?
O2 Sm1 C1 25.02(10) . . ?
C6 Sm1 C1 173.97(11) . . ?
C1 O1 Sm1 97.4(3) . . ?
Sm1 OW1 HW1 127(3) . . ?
Sm1 OW1 HW2 96(5) . . ?
HW1 OW1 HW2 120(6) . . ?
O1 C1 O2 122.6(4) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 Sm1 58.2(2) . . ?
O2 C1 Sm1 64.5(2) . . ?
C2 C1 Sm1 176.6(3) . . ?
C3 C2 C3 117.6(4) 6 . ?
C3 C2 C1 121.17(19) 6 . ?
C3 C2 C1 121.17(19) . . ?
C7 O3 Sm1 141.0(2) . . ?
C1 O2 Sm1 161.3(3) . 5 ?
C1 O2 Sm1 90.5(2) . . ?
Sm1 O2 Sm1 108.23(10) 5 . ?
C6 O4 Sm1 93.2(2) . . ?
O3 C7 O3 123.0(4) 2 . ?
O3 C7 C8 118.5(2) 2 . ?
O3 C7 C8 118.5(2) . . ?
F1 C3 C2 119.8(3) . . ?
F1 C3 C4 119.0(3) . . ?
C2 C3 C4 121.2(3) . . ?
O4 C6 O4 121.7(4) . 6 ?
O4 C6 C5 119.17(19) . . ?
O4 C6 C5 119.17(19) 6 . ?
O4 C6 Sm1 60.87(19) . . ?
O4 C6 Sm1 60.87(19) 6 . ?
C5 C6 Sm1 176.4(3) . . ?
C4 C5 C4 115.9(4) 1_655 6_655 ?
C4 C5 C6 122.07(18) 1_655 . ?
C4 C5 C6 122.07(18) 6_655 . ?
C9 C8 C9 118.3(4) 2 . ?
C9 C8 C7 120.9(2) 2 . ?
C9 C8 C7 120.9(2) . . ?
F2 C4 C3 116.0(3) . . ?
F2 C4 C5 122.0(3) . 1_455 ?
C3 C4 C5 122.0(3) . 1_455 ?
F3 C9 C8 120.3(3) . . ?
F3 C9 C9 118.85(18) . 6_545 ?
C8 C9 C9 120.9(2) . 6_545 ?

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.113

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1935536'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_compound_2          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_compound_2          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.70 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules. 
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Ce F6 O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         548.29

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'
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'
Ce Ce -0.2486 2.6331 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.7966(13)
_cell_length_b                   11.3785(11)
_cell_length_c                   11.9288(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.795(2)
_cell_angle_gamma                90
_cell_volume                     1532.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5393
_cell_measurement_theta_min      8.561
_cell_measurement_theta_max      54.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.297
_exptl_absorpt_coefficient_mu    3.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5360
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.280
_diffrn_reflns_theta_max         27.238
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1781
_reflns_number_gt                1746
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0263P)²+1.4094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1781
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C6 C 0.8729(3) 0.000000 0.1579(3) 0.0250(6) Uani 1 2 d S T P . .
C5 C 0.9980(3) 0.000000 0.1465(3) 0.0243(6) Uani 1 2 d S T P . .
C4 C 0.05914(19) -0.1034(2) 0.1415(2) 0.0281(5) Uani 1 1 d . . . . .
C3 C 0.1748(2) -0.1031(2) 0.1365(2) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.2356(3) 0.000000 0.1365(3) 0.0250(6) Uani 1 2 d S T P . .
C1 C 0.3653(3) 0.000000 0.1414(3) 0.0245(6) Uani 1 2 d S T P . .
C7 C 0.500000 -0.2437(2) 0.000000 0.0269(6) Uani 1 2 d S T P . .
C8 C 0.500000 -0.3770(2) 0.000000 0.0240(6) Uani 1 2 d S T P . .
C9 C 0.5716(2) -0.43966(18) -0.05162(19) 0.0257(4) Uani 1 1 d . . . . .
O4 O 0.56361(18) -0.19633(14) 0.09025(15) 0.0391(4) Uani 1 1 d . . . . .
O1 O 0.4397(2) 0.000000 0.2388(2) 0.0479(8) Uani 1 2 d S T P . .
O2 O 0.60679(19) 0.000000 -0.04787(19) 0.0275(5) Uani 1 2 d S T P . .
OW1 O 0.6824(2) 0.1355(2) 0.3406(2) 0.0436(5) Uani 1 1 d . . . . .
O3 O 0.82284(15) -0.09641(16) 0.16122(19) 0.0413(5) Uani 1 1 d . . . . .
F2 F 0.00961(14) -0.20895(14) 0.14272(19) 0.0541(5) Uani 1 1 d . . . . .
F1 F 0.22845(15) -0.20574(14) 0.13181(19) 0.0537(5) Uani 1 1 d . . . . .
F3 F 0.64415(14) -0.38155(12) -0.10091(14) 0.0407(4) Uani 1 1 d . . . . .
Ce1 Ce 0.62798(2) 0.000000 0.16430(2) 0.01408(6) Uani 1 2 d S T P . .
OW2 O 0.6192(3) 0.000000 0.5244(3) 0.0787(12) Uani 1 2 d S T P . .
HW1B H 0.683(4) 0.201(4) 0.337(4) 0.068(14) Uiso 1 1 d . . . . .
HW1A H 0.673(6) 0.121(6) 0.394(5) 0.14(3) Uiso 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
C6 O3 1.252(2) 6 ?
C6 O3 1.252(2) . ?
C6 C5 1.521(4) . ?
C6 Ce1 2.913(3) . ?
C5 C4 1.390(3) 6_655 ?
C5 C4 1.390(3) 1_655 ?
C4 F2 1.337(3) . ?
C4 C3 1.383(3) . ?
C3 F1 1.337(3) . ?
C3 C2 1.375(3) . ?
C2 C1 1.515(4) . ?
C1 O1 1.237(4) . ?
C1 O2 1.251(4) 5_655 ?
C1 Ce1 3.031(3) . ?
C7 O4 1.243(2) . ?
C7 O4 1.243(2) 2_655 ?
C7 C8 1.517(4) . ?
C8 C9 1.379(3) . ?
C8 C9 1.379(3) 2_655 ?
C9 F3 1.344(2) . ?
C9 C9 1.373(4) 6_545 ?
O4 Ce1 2.4412(16) . ?
O1 Ce1 2.620(2) . ?
O2 Ce1 2.470(2) . ?
O2 Ce1 2.716(2) 5_655 ?
OW1 Ce1 2.536(2) . ?
OW1 HW1B 0.74(5) . ?
OW1 HW1A 0.70(6) . ?
O3 Ce1 2.5569(16) . ?

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 C6 O3 122.4(3) 6 . ?
O3 C6 C5 118.81(14) 6 . ?
O3 C6 C5 118.81(14) . . ?
O3 C6 Ce1 61.21(14) 6 . ?
O3 C6 Ce1 61.21(14) . . ?
C5 C6 Ce1 176.5(2) . . ?
C4 C5 C4 115.7(3) 6_655 1_655 ?
C4 C5 C6 122.17(13) 6_655 . ?
C4 C5 C6 122.17(13) 1_655 . ?
F2 C4 C3 116.3(2) . . ?
F2 C4 C5 121.73(19) . 1_455 ?
C3 C4 C5 122.0(2) . 1_455 ?
F1 C3 C2 119.47(19) . . ?
F1 C3 C4 118.9(2) . . ?
C2 C3 C4 121.6(2) . . ?
C3 C2 C3 117.1(3) 6 . ?
C3 C2 C1 121.42(14) 6 . ?
C3 C2 C1 121.42(14) . . ?
O1 C1 O2 122.6(3) . 5_655 ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 119.3(3) 5_655 . ?
O1 C1 Ce1 59.07(16) . . ?
O2 C1 Ce1 63.57(16) 5_655 . ?
C2 C1 Ce1 177.2(2) . . ?
O4 C7 O4 128.6(3) . 2_655 ?
O4 C7 C8 115.68(14) . . ?
O4 C7 C8 115.68(14) 2_655 . ?
C9 C8 C9 117.7(3) . 2_655 ?
C9 C8 C7 121.15(13) . . ?
C9 C8 C7 121.15(13) 2_655 . ?
F3 C9 C9 119.47(11) . 6_545 ?
F3 C9 C8 119.38(19) . . ?
C9 C9 C8 121.15(13) 6_545 . ?
C7 O4 Ce1 139.18(16) . . ?
C1 O1 Ce1 97.03(18) . . ?
C1 O2 Ce1 159.9(2) 5_655 . ?
C1 O2 Ce1 92.07(18) 5_655 5_655 ?
Ce1 O2 Ce1 108.07(7) . 5_655 ?
Ce1 OW1 HW1B 124(3) . . ?
Ce1 OW1 HW1A 123(5) . . ?
HW1B OW1 HW1A 107(6) . . ?
C6 O3 Ce1 93.38(15) . . ?
O4 Ce1 O4 132.44(8) 6 . ?
O4 Ce1 O2 72.57(4) 6 . ?
O4 Ce1 O2 72.57(4) . . ?
O4 Ce1 OW1 73.81(8) 6 . ?
O4 Ce1 OW1 146.53(8) . . ?
O2 Ce1 OW1 140.89(7) . . ?
O4 Ce1 OW1 146.53(8) 6 6 ?
O4 Ce1 OW1 73.82(8) . 6 ?
O2 Ce1 OW1 140.89(7) . 6 ?
OW1 Ce1 OW1 74.90(13) . 6 ?
O4 Ce1 O3 125.05(6) 6 . ?
O4 Ce1 O3 77.83(7) . . ?
O2 Ce1 O3 79.08(6) . . ?
OW1 Ce1 O3 105.05(7) . . ?
OW1 Ce1 O3 74.81(7) 6 . ?
O4 Ce1 O3 77.83(7) 6 6 ?
O4 Ce1 O3 125.05(6) . 6 ?
O2 Ce1 O3 79.08(6) . 6 ?
OW1 Ce1 O3 74.81(7) . 6 ?
OW1 Ce1 O3 105.05(7) 6 6 ?
O3 Ce1 O3 50.81(8) . 6 ?
O4 Ce1 O1 85.25(5) 6 . ?
O4 Ce1 O1 85.25(5) . . ?
O2 Ce1 O1 120.19(7) . . ?
OW1 Ce1 O1 75.81(7) . . ?
OW1 Ce1 O1 75.81(7) 6 . ?
O3 Ce1 O1 149.17(5) . . ?
O3 Ce1 O1 149.17(5) 6 . ?
O4 Ce1 O2 69.54(5) 6 5_655 ?
O4 Ce1 O2 69.54(5) . 5_655 ?
O2 Ce1 O2 71.93(7) . 5_655 ?
OW1 Ce1 O2 113.60(6) . 5_655 ?
OW1 Ce1 O2 113.59(6) 6 5_655 ?
O3 Ce1 O2 141.34(6) . 5_655 ?
O3 Ce1 O2 141.34(6) 6 5_655 ?
O1 Ce1 O2 48.26(7) . 5_655 ?
O4 Ce1 C6 101.40(5) 6 . ?
O4 Ce1 C6 101.40(5) . . ?
O2 Ce1 C6 77.32(8) . . ?
OW1 Ce1 C6 90.37(7) . . ?
OW1 Ce1 C6 90.38(7) 6 . ?
O3 Ce1 C6 25.41(4) . . ?
O3 Ce1 C6 25.41(4) 6 . ?
O1 Ce1 C6 162.49(9) . . ?
O2 Ce1 C6 149.25(7) 5_655 . ?
O4 Ce1 C1 76.37(5) 6 . ?
O4 Ce1 C1 76.37(5) . . ?
O2 Ce1 C1 96.29(8) . . ?
OW1 Ce1 C1 94.69(7) . . ?
OW1 Ce1 C1 94.69(7) 6 . ?
O3 Ce1 C1 153.98(4) . . ?
O3 Ce1 C1 153.98(4) 6 . ?
O1 Ce1 C1 23.90(8) . . ?
O2 Ce1 C1 24.36(7) 5_655 . ?
C6 Ce1 C1 173.61(8) . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1935540'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_6          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_6          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.67 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Eu F6 O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         560.13

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.650(4)
_cell_length_b                   11.283(3)
_cell_length_c                   11.966(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.656(6)
_cell_angle_gamma                90
_cell_volume                     1498.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14942
_cell_measurement_theta_min      5.079
_cell_measurement_theta_max      55.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.308
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1871
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         27.815
_diffrn_reflns_theta_full        25.500
_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             1871
_reflns_number_gt                1787
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_refine_special_details          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)+(0.0182P)²+2.6671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1871
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.125
_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
Eu1 Eu 0.12760(2) 0.5000 0.16073(2) 0.01322(5) Uani 1 2 d S T P . .
O2 O 0.1071(2) 0.5000 -0.0437(2) 0.0234(5) Uani 1 2 d S T P . .
O3 O 0.06317(17) 0.30661(15) 0.09185(15) 0.0307(4) Uani 1 1 d . . . . .
F2 F 0.50807(15) 0.28935(15) 0.1426(2) 0.0512(5) Uani 1 1 d . . . . .
F1 F 0.72933(16) 0.29253(15) 0.13137(19) 0.0512(5) Uani 1 1 d . . . . .
O1 O -0.0543(2) 0.5000 0.2351(2) 0.0417(8) Uani 1 2 d S T P . .
O4 O 0.31886(16) 0.40303(17) 0.16122(19) 0.0362(5) Uani 1 1 d . . . . .
C1 C 0.3695(3) 0.5000 0.1584(3) 0.0230(7) Uani 1 2 d S T P . .
OW1 O 0.18340(19) 0.3692(2) 0.33360(17) 0.0355(4) Uani 1 1 d D . . . .
C2 C 0.4967(3) 0.5000 0.1469(3) 0.0217(7) Uani 1 2 d S T P . .
C5 C -0.2635(3) 0.5000 0.1352(3) 0.0226(7) Uani 1 2 d S T P . .
C8 C 0.0000 0.1244(3) 0.0000 0.0226(7) Uani 1 2 d S T P . .
C7 C 0.0000 0.2590(3) 0.0000 0.0226(7) Uani 1 2 d S T P . .
C4 C 0.6749(2) 0.3959(2) 0.1358(2) 0.0265(5) Uani 1 1 d . . . . .
C9 C 0.0708(2) 0.0612(2) -0.0515(2) 0.0240(5) Uani 1 1 d . . . . .
C3 C 0.5582(2) 0.3956(2) 0.1415(2) 0.0261(5) Uani 1 1 d . . . . .
C6 C -0.1325(3) 0.5000 0.1386(3) 0.0223(7) Uani 1 2 d S T P . .
OW2 O 0.1191(4) 0.5000 0.5187(4) 0.0857(14) Uani 1 2 d S T P . .
F3 F 0.14319(15) 0.11913(14) -0.10217(15) 0.0386(4) Uani 1 1 d . . . . .
HW1 H 0.152(5) 0.385(5) 0.395(3) 0.13(2) Uiso 1 1 d D . . . .
HW2 H 0.173(4) 0.2876(18) 0.327(4) 0.093(16) 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
Eu1 O3 2.3725(18) . ?
Eu1 O3 2.3725(18) 6_565 ?
Eu1 O2 2.384(2) . ?
Eu1 OW1 2.463(2) . ?
Eu1 OW1 2.463(2) 6_565 ?
Eu1 O4 2.4808(19) 6_565 ?
Eu1 O4 2.4808(19) . ?
Eu1 O1 2.535(3) . ?
Eu1 O2 2.668(2) 5_565 ?
Eu1 C1 2.827(3) . ?
Eu1 C6 2.961(3) . ?
Eu1 Eu1 4.0864(11) 5_565 ?
O2 C6 1.258(4) 5_565 ?
O2 Eu1 2.668(2) 5_565 ?
O3 C7 1.244(2) . ?
F2 C3 1.336(3) . ?
F1 C4 1.336(3) . ?
O1 C6 1.235(4) . ?
O4 C1 1.249(2) . ?
C1 O4 1.249(2) 6_565 ?
C1 C2 1.528(4) . ?
OW1 HW1 0.929(19) . ?
OW1 HW2 0.929(19) . ?
C2 C3 1.390(3) 6_565 ?
C2 C3 1.390(3) . ?
C5 C4 1.377(3) 1_455 ?
C5 C4 1.377(3) 6_465 ?
C5 C6 1.515(4) . ?
C8 C9 1.370(3) 2 ?
C8 C9 1.370(3) . ?
C8 C7 1.518(4) . ?
C7 O3 1.244(2) 2 ?
C4 C5 1.377(3) 1_655 ?
C4 C3 1.382(3) . ?
C9 F3 1.348(3) . ?
C9 C9 1.380(5) 6 ?
C6 O2 1.258(4) 5_565 ?

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 Eu1 O3 133.77(9) . 6_565 ?
O3 Eu1 O2 73.79(5) . . ?
O3 Eu1 O2 73.79(5) 6_565 . ?
O3 Eu1 OW1 73.48(7) . . ?
O3 Eu1 OW1 144.91(7) 6_565 . ?
O2 Eu1 OW1 141.29(6) . . ?
O3 Eu1 OW1 144.91(7) . 6_565 ?
O3 Eu1 OW1 73.48(7) 6_565 6_565 ?
O2 Eu1 OW1 141.30(6) . 6_565 ?
OW1 Eu1 OW1 73.66(11) . 6_565 ?
O3 Eu1 O4 126.56(6) . 6_565 ?
O3 Eu1 O4 77.55(7) 6_565 6_565 ?
O2 Eu1 O4 79.21(7) . 6_565 ?
OW1 Eu1 O4 104.73(7) . 6_565 ?
OW1 Eu1 O4 74.07(7) 6_565 6_565 ?
O3 Eu1 O4 77.55(7) . . ?
O3 Eu1 O4 126.56(6) 6_565 . ?
O2 Eu1 O4 79.21(7) . . ?
OW1 Eu1 O4 74.07(7) . . ?
OW1 Eu1 O4 104.73(7) 6_565 . ?
O4 Eu1 O4 52.34(9) 6_565 . ?
O3 Eu1 O1 84.95(5) . . ?
O3 Eu1 O1 84.95(5) 6_565 . ?
O2 Eu1 O1 121.73(8) . . ?
OW1 Eu1 O1 74.99(7) . . ?
OW1 Eu1 O1 74.99(7) 6_565 . ?
O4 Eu1 O1 147.68(6) 6_565 . ?
O4 Eu1 O1 147.68(6) . . ?
O3 Eu1 O2 69.61(5) . 5_565 ?
O3 Eu1 O2 69.61(5) 6_565 5_565 ?
O2 Eu1 O2 72.15(8) . 5_565 ?
OW1 Eu1 O2 114.11(6) . 5_565 ?
OW1 Eu1 O2 114.11(6) 6_565 5_565 ?
O4 Eu1 O2 141.09(6) 6_565 5_565 ?
O4 Eu1 O2 141.09(6) . 5_565 ?
O1 Eu1 O2 49.57(8) . 5_565 ?
O3 Eu1 C1 101.99(5) . . ?
O3 Eu1 C1 101.99(5) 6_565 . ?
O2 Eu1 C1 77.26(9) . . ?
OW1 Eu1 C1 89.91(8) . . ?
OW1 Eu1 C1 89.91(8) 6_565 . ?
O4 Eu1 C1 26.18(4) 6_565 . ?
O4 Eu1 C1 26.18(4) . . ?
O1 Eu1 C1 161.01(9) . . ?
O2 Eu1 C1 149.42(9) 5_565 . ?
O3 Eu1 C6 76.21(5) . . ?
O3 Eu1 C6 76.21(5) 6_565 . ?
O2 Eu1 C6 97.29(9) . . ?
OW1 Eu1 C6 94.44(7) . . ?
OW1 Eu1 C6 94.44(7) 6_565 . ?
O4 Eu1 C6 153.43(5) 6_565 . ?
O4 Eu1 C6 153.43(5) . . ?
O1 Eu1 C6 24.43(9) . . ?
O2 Eu1 C6 25.14(8) 5_565 . ?
C1 Eu1 C6 174.56(9) . . ?
O3 Eu1 Eu1 67.03(4) . 5_565 ?
O3 Eu1 Eu1 67.03(4) 6_565 5_565 ?
O2 Eu1 Eu1 38.42(6) . 5_565 ?
OW1 Eu1 Eu1 136.22(5) . 5_565 ?
OW1 Eu1 Eu1 136.22(5) 6_565 5_565 ?
O4 Eu1 Eu1 113.50(5) 6_565 5_565 ?
O4 Eu1 Eu1 113.50(5) . 5_565 ?
O1 Eu1 Eu1 83.31(6) . 5_565 ?
O2 Eu1 Eu1 33.74(5) 5_565 5_565 ?
C1 Eu1 Eu1 115.68(7) . 5_565 ?
C6 Eu1 Eu1 58.87(7) . 5_565 ?
C6 O2 Eu1 161.6(2) 5_565 . ?
C6 O2 Eu1 90.57(19) 5_565 5_565 ?
Eu1 O2 Eu1 107.85(8) . 5_565 ?
C7 O3 Eu1 138.10(18) . . ?
C6 O1 Eu1 97.5(2) . . ?
C1 O4 Eu1 92.59(16) . . ?
O4 C1 O4 122.4(3) 6_565 . ?
O4 C1 C2 118.79(15) 6_565 . ?
O4 C1 C2 118.79(15) . . ?
O4 C1 Eu1 61.23(15) 6_565 . ?
O4 C1 Eu1 61.23(15) . . ?
C2 C1 Eu1 175.6(2) . . ?
Eu1 OW1 HW1 118(4) . . ?
Eu1 OW1 HW2 122(3) . . ?
HW1 OW1 HW2 101(4) . . ?
C3 C2 C3 115.8(3) 6_565 . ?
C3 C2 C1 122.12(14) 6_565 . ?
C3 C2 C1 122.12(14) . . ?
C4 C5 C4 117.1(3) 1_455 6_465 ?
C4 C5 C6 121.45(15) 1_455 . ?
C4 C5 C6 121.45(15) 6_465 . ?
C9 C8 C9 117.2(3) 2 . ?
C9 C8 C7 121.38(15) 2 . ?
C9 C8 C7 121.38(15) . . ?
O3 C7 O3 128.8(3) 2 . ?
O3 C7 C8 115.59(16) 2 . ?
O3 C7 C8 115.60(16) . . ?
F1 C4 C5 119.4(2) . 1_655 ?
F1 C4 C3 119.1(2) . . ?
C5 C4 C3 121.6(2) 1_655 . ?
F3 C9 C8 119.6(2) . . ?
F3 C9 C9 119.03(13) . 6 ?
C8 C9 C9 121.38(15) . 6 ?
F2 C3 C4 116.2(2) . . ?
F2 C3 C2 121.8(2) . . ?
C4 C3 C2 122.0(2) . . ?
O1 C6 O2 122.4(3) . 5_565 ?
O1 C6 C5 118.5(3) . . ?
O2 C6 C5 119.1(3) 5_565 . ?
O1 C6 Eu1 58.09(17) . . ?
O2 C6 Eu1 64.29(17) 5_565 . ?
C5 C6 Eu1 176.6(2) . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 1935542'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_8          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_8          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.67 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 O9 Tb'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         567.09

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.6039(12)
_cell_length_b                   11.2358(12)
_cell_length_c                   11.9986(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.0270(10)
_cell_angle_gamma                90
_cell_volume                     1487.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7313
_cell_measurement_theta_min      5.088
_cell_measurement_theta_max      42.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7313
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1792
_reflns_number_gt                1621
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1792
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_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
Tb1 Tb 0.12779(2) 0.5000 0.15975(2) 0.01431(9) Uani 1 2 d S T P . .
OW1 O 0.1839(3) 0.6290(3) 0.3312(3) 0.0343(7) Uani 1 1 d D . . . .
O2 O 0.1081(3) 0.5000 -0.0407(3) 0.0231(9) Uani 1 2 d S T P . .
F3 F -0.1420(2) 0.1197(2) 0.1028(2) 0.0383(6) Uani 1 1 d . . . . .
C8 C 0.0000 0.1263(5) 0.0000 0.0215(12) Uani 1 2 d S T P . .
C1 C -0.1308(5) 0.5000 0.1365(5) 0.0223(12) Uani 1 2 d S T P . .
C9 C -0.0702(3) 0.0605(3) 0.0524(3) 0.0217(9) Uani 1 1 d . . . . .
O3 O 0.0631(3) 0.3081(2) 0.0920(2) 0.0295(7) Uani 1 1 d . . . . .
O4 O 0.3180(2) 0.5971(3) 0.1618(3) 0.0363(8) Uani 1 1 d . . . . .
O1 O -0.0522(3) 0.5000 0.2326(4) 0.0407(12) Uani 1 2 d S T P . .
C7 C 0.0000 0.2599(5) 0.0000 0.0211(12) Uani 1 2 d S T P . .
C2 C -0.2637(5) 0.5000 0.1342(5) 0.0216(12) Uani 1 2 d S T P . .
F2 F 0.5077(2) 0.2883(2) 0.1420(3) 0.0503(8) Uani 1 1 d . . . . .
F1 F -0.2707(2) 0.2919(2) 0.1305(3) 0.0512(8) Uani 1 1 d . . . . .
C4 C 0.5581(4) 0.3960(4) 0.1415(4) 0.0260(9) Uani 1 1 d . . . . .
C6 C 0.3699(5) 0.5000 0.1579(5) 0.0232(13) Uani 1 2 d S T P . .
C5 C 0.4966(5) 0.5000 0.1471(5) 0.0243(13) Uani 1 2 d S T P . .
C3 C -0.3251(4) 0.3954(4) 0.1360(4) 0.0271(10) Uani 1 1 d . . . . .
OW2 O -0.3809(6) 0.0000 0.0167(6) 0.088(2) Uani 1 2 d S T P . .
HW1 H 0.174(5) 0.7118(19) 0.323(5) 0.069(19) Uiso 1 1 d D . . . .
HW2 H 0.150(8) 0.610(8) 0.394(6) 0.24(5) 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
Tb1 O3 2.345(3) . ?
Tb1 O2 2.345(4) . ?
Tb1 O3 2.345(3) 6_565 ?
Tb1 OW1 2.435(3) 6_565 ?
Tb1 OW1 2.435(3) . ?
Tb1 O4 2.455(3) . ?
Tb1 O4 2.455(3) 6_565 ?
Tb1 O1 2.501(4) . ?
Tb1 O2 2.666(4) 5_565 ?
Tb1 C6 2.816(5) . ?
Tb1 C1 2.926(5) . ?
OW1 HW1 0.94(2) . ?
OW1 HW2 0.98(2) . ?
O2 C1 1.256(6) 5_565 ?
O2 Tb1 2.666(4) 5_565 ?
F3 C9 1.347(4) . ?
C8 C9 1.387(5) . ?
C8 C9 1.387(5) 2 ?
C8 C7 1.501(7) . ?
C1 O1 1.229(7) . ?
C1 O2 1.256(6) 5_565 ?
C1 C2 1.534(7) . ?
C9 C9 1.360(8) 6 ?
O3 C7 1.244(3) . ?
O4 C6 1.254(4) . ?
C7 O3 1.243(3) 2 ?
C2 C3 1.377(5) 6_565 ?
C2 C3 1.377(5) . ?
F2 C4 1.345(4) . ?
F1 C3 1.335(4) . ?
C4 C3 1.378(5) 1_655 ?
C4 C5 1.382(5) . ?
C6 O4 1.254(4) 6_565 ?
C6 C5 1.515(7) . ?
C5 C4 1.382(5) 6_565 ?
C3 C4 1.378(5) 1_455 ?

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 Tb1 O2 74.03(7) . . ?
O3 Tb1 O3 133.78(13) . 6_565 ?
O2 Tb1 O3 74.03(7) . 6_565 ?
O3 Tb1 OW1 73.66(10) . 6_565 ?
O2 Tb1 OW1 141.49(9) . 6_565 ?
O3 Tb1 OW1 144.48(11) 6_565 6_565 ?
O3 Tb1 OW1 144.47(11) . . ?
O2 Tb1 OW1 141.49(9) . . ?
O3 Tb1 OW1 73.66(10) 6_565 . ?
OW1 Tb1 OW1 73.08(16) 6_565 . ?
O3 Tb1 O4 127.04(10) . . ?
O2 Tb1 O4 79.18(11) . . ?
O3 Tb1 O4 77.58(10) 6_565 . ?
OW1 Tb1 O4 104.59(11) 6_565 . ?
OW1 Tb1 O4 73.90(11) . . ?
O3 Tb1 O4 77.58(10) . 6_565 ?
O2 Tb1 O4 79.18(11) . 6_565 ?
O3 Tb1 O4 127.04(10) 6_565 6_565 ?
OW1 Tb1 O4 73.90(11) 6_565 6_565 ?
OW1 Tb1 O4 104.59(11) . 6_565 ?
O4 Tb1 O4 52.76(14) . 6_565 ?
O3 Tb1 O1 84.78(8) . . ?
O2 Tb1 O1 122.09(13) . . ?
O3 Tb1 O1 84.78(8) 6_565 . ?
OW1 Tb1 O1 74.85(11) 6_565 . ?
OW1 Tb1 O1 74.84(11) . . ?
O4 Tb1 O1 147.33(9) . . ?
O4 Tb1 O1 147.33(9) 6_565 . ?
O3 Tb1 O2 69.45(7) . 5_565 ?
O2 Tb1 O2 72.08(13) . 5_565 ?
O3 Tb1 O2 69.45(7) 6_565 5_565 ?
OW1 Tb1 O2 114.46(9) 6_565 5_565 ?
OW1 Tb1 O2 114.46(9) . 5_565 ?
O4 Tb1 O2 140.87(9) . 5_565 ?
O4 Tb1 O2 140.87(9) 6_565 5_565 ?
O1 Tb1 O2 50.01(12) . 5_565 ?
O3 Tb1 C6 102.14(8) . . ?
O2 Tb1 C6 76.88(14) . . ?
O3 Tb1 C6 102.14(8) 6_565 . ?
OW1 Tb1 C6 90.01(12) 6_565 . ?
OW1 Tb1 C6 90.01(12) . . ?
O4 Tb1 C6 26.40(7) . . ?
O4 Tb1 C6 26.40(7) 6_565 . ?
O1 Tb1 C6 161.02(15) . . ?
O2 Tb1 C6 148.97(13) 5_565 . ?
O3 Tb1 C1 76.01(8) . . ?
O2 Tb1 C1 97.49(15) . . ?
O3 Tb1 C1 76.01(8) 6_565 . ?
OW1 Tb1 C1 94.51(12) 6_565 . ?
OW1 Tb1 C1 94.51(12) . . ?
O4 Tb1 C1 153.25(7) . . ?
O4 Tb1 C1 153.25(7) 6_565 . ?
O1 Tb1 C1 24.61(14) . . ?
O2 Tb1 C1 25.40(13) 5_565 . ?
C6 Tb1 C1 174.37(16) . . ?
Tb1 OW1 HW1 121(3) . . ?
Tb1 OW1 HW2 117(6) . . ?
HW1 OW1 HW2 103(6) . . ?
C1 O2 Tb1 163.1(3) 5_565 . ?
C1 O2 Tb1 88.9(3) 5_565 5_565 ?
Tb1 O2 Tb1 107.92(13) . 5_565 ?
C9 C8 C9 115.6(5) . 2 ?
C9 C8 C7 122.2(2) . . ?
C9 C8 C7 122.2(2) 2 . ?
O1 C1 O2 123.6(5) . 5_565 ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 118.6(5) 5_565 . ?
O1 C1 Tb1 57.9(3) . . ?
O2 C1 Tb1 65.6(3) 5_565 . ?
C2 C1 Tb1 175.8(4) . . ?
F3 C9 C9 119.6(2) . 6 ?
F3 C9 C8 118.2(4) . . ?
C9 C9 C8 122.2(2) 6 . ?
C7 O3 Tb1 138.2(3) . . ?
C6 O4 Tb1 93.1(3) . . ?
C1 O1 Tb1 97.4(3) . . ?
O3 C7 O3 128.4(5) 2 . ?
O3 C7 C8 115.8(3) 2 . ?
O3 C7 C8 115.8(3) . . ?
C3 C2 C3 117.1(5) 6_565 . ?
C3 C2 C1 121.4(2) 6_565 . ?
C3 C2 C1 121.4(2) . . ?
F2 C4 C3 115.6(4) . 1_655 ?
F2 C4 C5 121.9(4) . . ?
C3 C4 C5 122.5(4) 1_655 . ?
O4 C6 O4 120.9(5) . 6_565 ?
O4 C6 C5 119.5(2) . . ?
O4 C6 C5 119.5(2) 6_565 . ?
O4 C6 Tb1 60.5(2) . . ?
O4 C6 Tb1 60.5(2) 6_565 . ?
C5 C6 Tb1 175.7(4) . . ?
C4 C5 C4 115.5(5) 6_565 . ?
C4 C5 C6 122.3(2) 6_565 . ?
C4 C5 C6 122.3(2) . . ?
F1 C3 C2 119.2(4) . . ?
F1 C3 C4 119.6(4) . 1_455 ?
C2 C3 C4 121.2(4) . 1_455 ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_Compound_11
_database_code_depnum_ccdc_archive 'CCDC 1935545'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_11         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_11         
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.69 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules. 
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Er F6 O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Pink

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         575.43

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.5557(7)
_cell_length_b                   11.1689(7)
_cell_length_c                   12.0722(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.475(12)
_cell_angle_gamma                90
_cell_volume                     1477.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8236
_cell_measurement_theta_min      5.095
_cell_measurement_theta_max      60.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.586
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8219
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2213
_reflns_number_gt                2173
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0275P)²+2.3340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2213
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_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
Er1 Er 0.87109(2) 0.0000 0.34098(2) 0.01251(5) Uani 1 2 d S T P . .
C1 C 0.8683(3) 0.0000 0.6328(3) 0.0209(6) Uani 1 2 d S T P . .
OW1 O 0.8156(2) -0.1275(2) 0.17234(18) 0.0312(4) Uani 1 1 d D . . . .
O4 O 0.93692(18) 0.19024(16) 0.40694(16) 0.0276(4) Uani 1 1 d . . . . .
O2 O 0.8895(2) 0.0000 0.5374(2) 0.0244(5) Uani 1 2 d S T P . .
O1 O 1.0485(2) 0.0000 0.2718(3) 0.0366(7) Uani 1 2 d S T P . .
O3 O 0.68224(18) 0.09803(19) 0.3370(2) 0.0352(5) Uani 1 1 d . . . . .
F3 F 1.14069(18) 0.37977(16) 0.39623(18) 0.0391(4) Uani 1 1 d . . . . .
F2 F 0.49219(18) 0.21299(18) 0.3567(2) 0.0517(6) Uani 1 1 d . . . . .
F1 F 0.27028(19) 0.20961(18) 0.3701(2) 0.0523(6) Uani 1 1 d . . . . .
C7 C 1.0000 0.2384(3) 0.5000 0.0202(6) Uani 1 2 d S T P . .
C8 C 1.0000 0.3743(3) 0.5000 0.0209(6) Uani 1 2 d S T P . .
C3 C 0.3243(2) 0.1052(2) 0.3650(2) 0.0262(5) Uani 1 1 d . . . . .
C9 C 1.0694(2) 0.4381(2) 0.4474(2) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.6305(3) 0.0000 0.3410(3) 0.0222(7) Uani 1 2 d S T P . .
C2 C 0.2626(3) 0.0000 0.3670(3) 0.0206(6) Uani 1 2 d S T P . .
C5 C 0.5039(3) 0.0000 0.3529(3) 0.0214(6) Uani 1 2 d S T P . .
C4 C 0.4419(2) 0.1059(2) 0.3582(2) 0.0254(5) Uani 1 1 d . . . . .
OW2 O 0.8804(5) 0.0000 -0.0106(5) 0.0894(18) Uani 1 2 d S T P . .
HW1 H 0.828(5) -0.2110(19) 0.182(5) 0.094(19) Uiso 1 1 d D . . . .
HW2 H 0.842(5) -0.115(6) 0.106(3) 0.11(2) 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
Er1 O4 2.3116(17) 6 ?
Er1 O4 2.3116(17) . ?
Er1 O2 2.313(3) . ?
Er1 OW1 2.399(2) . ?
Er1 OW1 2.399(2) 6 ?
Er1 O3 2.4284(19) . ?
Er1 O3 2.4284(19) 6 ?
Er1 O1 2.446(3) . ?
Er1 O2 2.689(3) 5_756 ?
Er1 C6 2.780(3) . ?
Er1 C1 2.926(3) 5_756 ?
C1 O1 1.244(5) 5_756 ?
C1 O2 1.250(4) . ?
C1 C2 1.514(4) 5_656 ?
C1 Er1 2.926(3) 5_756 ?
OW1 HW1 0.95(2) . ?
OW1 HW2 0.95(2) . ?
O4 C7 1.251(2) . ?
O2 Er1 2.689(3) 5_756 ?
O1 C1 1.244(5) 5_756 ?
O3 C6 1.256(3) . ?
F3 C9 1.344(3) . ?
F2 C4 1.332(3) . ?
F1 C3 1.333(3) . ?
C7 O4 1.251(2) 2_756 ?
C7 C8 1.517(4) . ?
C8 C9 1.371(3) . ?
C8 C9 1.371(3) 2_756 ?
C3 C2 1.379(3) . ?
C3 C4 1.388(4) . ?
C9 C9 1.382(5) 6_565 ?
C6 O3 1.256(3) 6 ?
C6 C5 1.515(5) . ?
C2 C3 1.379(3) 6 ?
C2 C1 1.514(4) 5_656 ?
C5 C4 1.394(3) 6 ?
C5 C4 1.394(3) . ?

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
O4 Er1 O4 133.61(9) 6 . ?
O4 Er1 O2 74.54(5) 6 . ?
O4 Er1 O2 74.54(5) . . ?
O4 Er1 OW1 73.57(7) 6 . ?
O4 Er1 OW1 143.90(7) . . ?
O2 Er1 OW1 141.56(6) . . ?
O4 Er1 OW1 143.90(7) 6 6 ?
O4 Er1 OW1 73.57(7) . 6 ?
O2 Er1 OW1 141.56(6) . 6 ?
OW1 Er1 OW1 72.80(11) . 6 ?
O4 Er1 O3 128.09(7) 6 . ?
O4 Er1 O3 77.76(7) . . ?
O2 Er1 O3 79.07(8) . . ?
OW1 Er1 O3 104.72(8) . . ?
OW1 Er1 O3 73.68(7) 6 . ?
O4 Er1 O3 77.76(7) 6 6 ?
O4 Er1 O3 128.08(7) . 6 ?
O2 Er1 O3 79.07(8) . 6 ?
OW1 Er1 O3 73.68(7) . 6 ?
OW1 Er1 O3 104.72(8) 6 6 ?
O3 Er1 O3 53.60(10) . 6 ?
O4 Er1 O1 84.12(6) 6 . ?
O4 Er1 O1 84.12(6) . . ?
O2 Er1 O1 122.34(9) . . ?
OW1 Er1 O1 74.80(7) . . ?
OW1 Er1 O1 74.80(7) 6 . ?
O3 Er1 O1 146.96(6) . . ?
O3 Er1 O1 146.96(6) 6 . ?
O4 Er1 O2 69.07(5) 6 5_756 ?
O4 Er1 O2 69.07(5) . 5_756 ?
O2 Er1 O2 72.29(9) . 5_756 ?
OW1 Er1 O2 114.52(6) . 5_756 ?
OW1 Er1 O2 114.52(6) 6 5_756 ?
O3 Er1 O2 140.65(7) . 5_756 ?
O3 Er1 O2 140.65(7) 6 5_756 ?
O1 Er1 O2 50.05(8) . 5_756 ?
O4 Er1 C6 102.71(6) 6 . ?
O4 Er1 C6 102.71(6) . . ?
O2 Er1 C6 76.54(10) . . ?
OW1 Er1 C6 90.11(8) . . ?
OW1 Er1 C6 90.11(8) 6 . ?
O3 Er1 C6 26.82(5) . . ?
O3 Er1 C6 26.82(5) 6 . ?
O1 Er1 C6 161.12(10) . . ?
O2 Er1 C6 148.83(9) 5_756 . ?
O4 Er1 C1 75.38(6) 6 5_756 ?
O4 Er1 C1 75.38(6) . 5_756 ?
O2 Er1 C1 97.56(10) . 5_756 ?
OW1 Er1 C1 94.64(8) . 5_756 ?
OW1 Er1 C1 94.64(8) 6 5_756 ?
O3 Er1 C1 152.82(5) . 5_756 ?
O3 Er1 C1 152.82(5) 6 5_756 ?
O1 Er1 C1 24.78(10) . 5_756 ?
O2 Er1 C1 25.27(9) 5_756 5_756 ?
C6 Er1 C1 174.10(10) . 5_756 ?
O1 C1 O2 122.2(3) 5_756 . ?
O1 C1 C2 118.5(3) 5_756 5_656 ?
O2 C1 C2 119.3(3) . 5_656 ?
O1 C1 Er1 55.48(18) 5_756 5_756 ?
O2 C1 Er1 66.71(18) . 5_756 ?
C2 C1 Er1 174.0(2) 5_656 5_756 ?
Er1 OW1 HW1 119(4) . . ?
Er1 OW1 HW2 124(4) . . ?
HW1 OW1 HW2 100(5) . . ?
C7 O4 Er1 137.68(18) . . ?
C1 O2 Er1 164.3(2) . . ?
C1 O2 Er1 88.0(2) . 5_756 ?
Er1 O2 Er1 107.71(9) . 5_756 ?
C1 O1 Er1 99.7(2) 5_756 . ?
C6 O3 Er1 92.40(17) . . ?
O4 C7 O4 129.0(3) 2_756 . ?
O4 C7 C8 115.49(16) 2_756 . ?
O4 C7 C8 115.49(16) . . ?
C9 C8 C9 117.3(3) . 2_756 ?
C9 C8 C7 121.35(15) . . ?
C9 C8 C7 121.35(15) 2_756 . ?
F1 C3 C2 119.5(2) . . ?
F1 C3 C4 118.7(2) . . ?
C2 C3 C4 121.8(2) . . ?
F3 C9 C8 119.6(2) . . ?
F3 C9 C9 119.00(13) . 6_565 ?
C8 C9 C9 121.35(15) . 6_565 ?
O3 C6 O3 121.4(3) 6 . ?
O3 C6 C5 119.31(16) 6 . ?
O3 C6 C5 119.31(16) . . ?
O3 C6 Er1 60.78(16) 6 . ?
O3 C6 Er1 60.78(16) . . ?
C5 C6 Er1 174.8(3) . . ?
C3 C2 C3 117.0(3) . 6 ?
C3 C2 C1 121.48(15) . 5_656 ?
C3 C2 C1 121.48(15) 6 5_656 ?
C4 C5 C4 116.0(3) 6 . ?
C4 C5 C6 121.99(15) 6 . ?
C4 C5 C6 121.99(15) . . ?
F2 C4 C3 116.4(2) . . ?
F2 C4 C5 121.9(2) . . ?
C3 C4 C5 121.7(2) . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.145

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 1935543'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_9          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_9          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.66 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Dy F6 O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         570.67

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.5862(12)
_cell_length_b                   11.2209(7)
_cell_length_c                   12.0224(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.1740(10)
_cell_angle_gamma                90
_cell_volume                     1485.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7605
_cell_measurement_theta_min      5.089
_cell_measurement_theta_max      56.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    5.156
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7605
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1948
_reflns_number_gt                1869
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0180P)²+1.5683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1948
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0342
_refine_ls_wR_factor_gt          0.0337
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.070
_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
Dy1 Dy 0.62802(2) 0.5000 0.15932(2) 0.01395(4) Uani 1 2 d S T P . .
C5 C 0.9960(2) 0.5000 0.1469(3) 0.0227(6) Uani 1 2 d S T P . .
O2 O 0.60867(18) 0.5000 -0.04034(18) 0.0247(4) Uani 1 2 d S T P . .
C2 C 0.2371(2) 0.5000 0.1341(3) 0.0223(6) Uani 1 2 d S T P . .
C7 C 0.5000 0.2604(2) 0.0000 0.0219(6) Uani 1 2 d S T P . .
OW1 O 0.68394(16) 0.62863(16) 0.32944(15) 0.0331(4) Uani 1 1 d D . . . .
O1 O 0.4492(2) 0.5000 0.2315(2) 0.0397(6) Uani 1 2 d S T P . .
F3 F 0.64224(14) 0.11979(12) -0.10275(13) 0.0395(3) Uani 1 1 d . . . . .
C6 C 0.8689(2) 0.5000 0.1580(3) 0.0236(6) Uani 1 2 d S T P . .
O3 O 0.81784(14) 0.40263(15) 0.16205(16) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.56316(14) 0.30845(13) 0.09254(13) 0.0286(3) Uani 1 1 d . . . . .
F2 F 0.00769(14) 0.28819(13) 0.14278(18) 0.0514(5) Uani 1 1 d . . . . .
C1 C 0.3686(2) 0.5000 0.1355(3) 0.0225(6) Uani 1 2 d S T P . .
C4 C 0.05802(19) 0.3949(2) 0.1418(2) 0.0271(5) Uani 1 1 d . . . . .
C9 C 0.57026(19) 0.06150(18) -0.05213(18) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.5000 0.1254(2) 0.0000 0.0209(5) Uani 1 2 d S T P . .
OW2 O 0.6185(4) 0.5000 0.5137(4) 0.0901(13) Uani 1 2 d S T P . .
F1 F 0.22957(14) 0.29139(13) 0.13066(18) 0.0520(5) Uani 1 1 d . . . . .
C3 C 0.17534(19) 0.3953(2) 0.1355(2) 0.0275(5) Uani 1 1 d . . . . .
H50 H 0.676(3) 0.7095(17) 0.324(3) 0.074(12) Uiso 1 1 d D . . . .
H51 H 0.655(4) 0.608(4) 0.388(3) 0.099(15) 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
Dy1 O4 2.3351(14) 6_565 ?
Dy1 O4 2.3351(14) . ?
Dy1 O2 2.340(2) . ?
Dy1 OW1 2.4207(16) . ?
Dy1 OW1 2.4207(16) 6_565 ?
Dy1 O3 2.4467(15) . ?
Dy1 O3 2.4468(15) 6_565 ?
Dy1 O1 2.483(2) . ?
Dy1 O2 2.668(2) 5_665 ?
Dy1 C6 2.796(3) . ?
Dy1 C1 2.929(3) . ?
C5 C4 1.392(3) 6_665 ?
C5 C4 1.392(3) 1_655 ?
C5 C6 1.520(4) . ?
O2 C1 1.252(3) 5_665 ?
O2 Dy1 2.668(2) 5_665 ?
C2 C3 1.378(3) 6_565 ?
C2 C3 1.378(3) . ?
C2 C1 1.519(4) . ?
C7 O4 1.2476(18) . ?
C7 O4 1.2476(18) 2_655 ?
C7 C8 1.514(4) . ?
OW1 H50 0.912(18) . ?
OW1 H51 0.902(19) . ?
O1 C1 1.237(4) . ?
F3 C9 1.346(2) . ?
C6 O3 1.251(2) . ?
C6 O3 1.251(2) 6_565 ?
F2 C4 1.334(3) . ?
C1 O2 1.252(3) 5_665 ?
C4 C3 1.385(3) . ?
C4 C5 1.392(3) 1_455 ?
C9 C8 1.374(2) . ?
C9 C9 1.380(4) 6 ?
C8 C9 1.374(2) 2_655 ?
F1 C3 1.334(3) . ?

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
O4 Dy1 O4 133.99(7) 6_565 . ?
O4 Dy1 O2 74.32(4) 6_565 . ?
O4 Dy1 O2 74.32(4) . . ?
O4 Dy1 OW1 73.40(6) 6_565 . ?
O4 Dy1 OW1 144.29(6) . . ?
O2 Dy1 OW1 141.39(5) . . ?
O4 Dy1 OW1 144.29(6) 6_565 6_565 ?
O4 Dy1 OW1 73.40(6) . 6_565 ?
O2 Dy1 OW1 141.39(5) . 6_565 ?
OW1 Dy1 OW1 73.21(9) . 6_565 ?
O4 Dy1 O3 127.38(6) 6_565 . ?
O4 Dy1 O3 77.59(6) . . ?
O2 Dy1 O3 79.16(6) . . ?
OW1 Dy1 O3 104.62(6) . . ?
OW1 Dy1 O3 73.73(6) 6_565 . ?
O4 Dy1 O3 77.59(6) 6_565 6_565 ?
O4 Dy1 O3 127.38(6) . 6_565 ?
O2 Dy1 O3 79.16(6) . 6_565 ?
OW1 Dy1 O3 73.73(6) . 6_565 ?
OW1 Dy1 O3 104.62(6) 6_565 6_565 ?
O3 Dy1 O3 53.05(8) . 6_565 ?
O4 Dy1 O1 84.61(5) 6_565 . ?
O4 Dy1 O1 84.61(5) . . ?
O2 Dy1 O1 122.35(7) . . ?
OW1 Dy1 O1 74.77(6) . . ?
OW1 Dy1 O1 74.77(6) 6_565 . ?
O3 Dy1 O1 147.11(5) . . ?
O3 Dy1 O1 147.11(5) 6_565 . ?
O4 Dy1 O2 69.45(4) 6_565 5_665 ?
O4 Dy1 O2 69.45(4) . 5_665 ?
O2 Dy1 O2 72.33(7) . 5_665 ?
OW1 Dy1 O2 114.36(5) . 5_665 ?
OW1 Dy1 O2 114.36(5) 6_565 5_665 ?
O3 Dy1 O2 140.93(5) . 5_665 ?
O3 Dy1 O2 140.93(5) 6_565 5_665 ?
O1 Dy1 O2 50.01(7) . 5_665 ?
O4 Dy1 C6 102.28(5) 6_565 . ?
O4 Dy1 C6 102.28(5) . . ?
O2 Dy1 C6 76.73(8) . . ?
OW1 Dy1 C6 90.02(6) . . ?
OW1 Dy1 C6 90.02(6) 6_565 . ?
O3 Dy1 C6 26.54(4) . . ?
O3 Dy1 C6 26.55(4) 6_565 . ?
O1 Dy1 C6 160.93(8) . . ?
O2 Dy1 C6 149.06(7) 5_665 . ?
O4 Dy1 C1 75.88(4) 6_565 . ?
O4 Dy1 C1 75.88(4) . . ?
O2 Dy1 C1 97.63(8) . . ?
OW1 Dy1 C1 94.51(6) . . ?
OW1 Dy1 C1 94.51(6) 6_565 . ?
O3 Dy1 C1 153.12(4) . . ?
O3 Dy1 C1 153.12(4) 6_565 . ?
O1 Dy1 C1 24.72(8) . . ?
O2 Dy1 C1 25.30(7) 5_665 . ?
C6 Dy1 C1 174.36(8) . . ?
C4 C5 C4 115.8(2) 6_665 1_655 ?
C4 C5 C6 122.09(12) 6_665 . ?
C4 C5 C6 122.09(12) 1_655 . ?
C1 O2 Dy1 163.26(19) 5_665 . ?
C1 O2 Dy1 89.07(17) 5_665 5_665 ?
Dy1 O2 Dy1 107.67(7) . 5_665 ?
C3 C2 C3 116.9(3) 6_565 . ?
C3 C2 C1 121.52(13) 6_565 . ?
C3 C2 C1 121.52(13) . . ?
O4 C7 O4 128.8(3) . 2_655 ?
O4 C7 C8 115.62(13) . . ?
O4 C7 C8 115.62(13) 2_655 . ?
Dy1 OW1 H50 123(2) . . ?
Dy1 OW1 H51 116(3) . . ?
H50 OW1 H51 105(3) . . ?
C1 O1 Dy1 98.25(18) . . ?
O3 C6 O3 121.8(3) . 6_565 ?
O3 C6 C5 119.11(13) . . ?
O3 C6 C5 119.11(13) 6_565 . ?
O3 C6 Dy1 60.97(13) . . ?
O3 C6 Dy1 60.97(13) 6_565 . ?
C5 C6 Dy1 175.6(2) . . ?
C6 O3 Dy1 92.49(14) . . ?
C7 O4 Dy1 137.81(15) . . ?
O1 C1 O2 122.7(3) . 5_665 ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 119.1(3) 5_665 . ?
O1 C1 Dy1 57.03(15) . . ?
O2 C1 Dy1 65.63(15) 5_665 . ?
C2 C1 Dy1 175.3(2) . . ?
F2 C4 C3 116.26(19) . . ?
F2 C4 C5 121.84(18) . 1_455 ?
C3 C4 C5 121.9(2) . 1_455 ?
F3 C9 C8 119.43(18) . . ?
F3 C9 C9 119.09(11) . 6 ?
C8 C9 C9 121.47(13) . 6 ?
C9 C8 C9 117.1(3) 2_655 . ?
C9 C8 C7 121.47(13) 2_655 . ?
C9 C8 C7 121.47(13) . . ?
F1 C3 C2 119.39(18) . . ?
F1 C3 C4 118.91(19) . . ?
C2 C3 C4 121.7(2) . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.081

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_13
_database_code_depnum_ccdc_archive 'CCDC 1935547'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Compound_13         
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Yb1             4.01 eA-3
RESPONSE: Residual density was checked and does not correspond to any missing atoms. Absorption corrections were applied via SAINT and entered manually via face-indexing. Both methods yielded similar Alerts suggesting small absorption issues, yet we are confident the structure solution is correct and no atoms have been missed. 
;
_vrf_PLAT306_Compound_13         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow3 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_13         
;
PROBLEM: Short Inter D...A Contact  Ow1      ..Ow3      .       2.83 Ang.
RESPONSE: This is result of hydrogen bonding interactions originating from lattice water molecule.
;
_vrf_PLAT430_Compound_13_2       
;
PROBLEM: Short Inter D...A Contact  Ow3      ..Ow3      .       2.73 Ang.
RESPONSE: This is result of hydrogen bonding interactions originating from lattice water molecule.
;
_vrf_PLAT430_Compound_13_3       
;
PROBLEM: Short Inter D...A Contact  Ow3      ..O5       .       2.84 Ang.
RESPONSE: This is result of hydrogen bonding interactions originating from lattice water molecule.
;
_vrf_PLAT971_Compound_13_2       
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Yb1             2.54 eA-3
RESPONSE: Residual density was checked and does not correspond to any missing atoms.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H2 F6 O9 Yb'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Plate'
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         577.18

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'
Yb Yb -0.3850 5.5486 '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'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   8.7710(7)
_cell_length_b                   8.9368(7)
_cell_length_c                   11.5310(9)
_cell_angle_alpha                67.313(2)
_cell_angle_beta                 68.094(3)
_cell_angle_gamma                75.535(2)
_cell_volume                     767.76(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21329
_cell_measurement_theta_min      4.979
_cell_measurement_theta_max      54.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    6.210
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20744
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         26.951
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3321
_reflns_number_gt                3210
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0511P)²+1.1650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3321
_refine_ls_number_parameters     334
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_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
C1 C 0.7667(6) 0.7325(5) 0.4946(5) 0.0292(9) Uani 1 1 d . . . . .
C2 C 0.6283(5) 0.8713(5) 0.4973(5) 0.0276(9) Uani 1 1 d . . . . .
C3 C 0.5884(6) 0.9718(6) 0.3831(4) 0.0270(9) Uani 1 1 d . . . . .
C4 C 0.5371(6) 0.9031(6) 0.6141(4) 0.0280(9) Uani 1 1 d . . . . .
C5 C 1.1836(6) 0.6971(6) 0.6982(4) 0.0280(9) Uani 1 1 d . . . . .
C12 C 1.1025(6) 0.5984(5) 0.2490(4) 0.0254(9) Uani 1 1 d . . . . .
C9 C 1.1262(6) 0.6261(6) 0.1056(4) 0.0246(9) Uani 1 1 d . . . . .
O1 O 0.9064(4) 0.7647(4) 0.4737(4) 0.0414(8) Uani 1 1 d . . . . .
O2 O 0.7251(5) 0.5985(4) 0.5141(4) 0.0428(9) Uani 1 1 d . . . . .
OW1 O 1.4488(4) 0.6714(5) 0.3637(3) 0.0357(7) Uani 1 1 d . . . . .
OW2 O 1.1884(5) 0.9353(4) 0.3601(4) 0.0337(7) Uani 1 1 d . . . . .
O3 O 1.2941(4) 0.6074(5) 0.6401(3) 0.0390(8) Uani 1 1 d . . . . .
O4 O 1.0836(5) 0.7991(4) 0.6422(3) 0.0368(8) Uani 1 1 d . . . . .
O6 O 0.9962(5) 0.4961(4) 0.6673(3) 0.0395(8) Uani 1 1 d . . . . .
O5 O 1.1865(5) 0.6727(5) 0.2707(3) 0.0352(8) Uani 1 1 d . . . . .
OW3 O 1.4155(8) 0.9053(8) 0.1221(5) 0.0821(18) Uani 1 1 d . . . . .
F1 F 0.6719(4) 0.9432(4) 0.2694(3) 0.0476(8) Uani 1 1 d . . . . .
F2 F 0.5743(4) 0.8096(4) 0.7251(3) 0.0478(8) Uani 1 1 d . . . . .
Yb1 Yb 1.16323(2) 0.66067(2) 0.48132(2) 0.01667(8) Uani 1 1 d . . . . .
C6 C 1.1650(6) 0.6752(6) 0.8381(4) 0.0268(9) Uani 1 1 d . . . . .
F3A_a F 0.8892(9) 0.8007(10) -0.1228(7) 0.056(2) Uani 0.512(5) 1 d D . P A 1
F4A_a F 0.8533(8) 0.7566(10) 0.1244(6) 0.0526(19) Uani 0.512(5) 1 d D . P A 1
F5A_a F 1.3992(8) 0.4970(10) 0.0734(6) 0.0490(18) Uani 0.512(5) 1 d D . P A 1
F6A_a F 1.4353(8) 0.5257(9) -0.1710(6) 0.0477(18) Uani 0.512(5) 1 d D . P A 1
C7A_a C 1.0218(13) 0.7282(15) -0.0799(9) 0.034(2) Uani 0.512(5) 1 d D . P A 1
C8A_a C 0.9993(12) 0.7042(13) 0.0494(8) 0.030(2) Uani 0.512(5) 1 d D . P A 1
C10A_a C 1.2711(12) 0.5719(13) 0.0257(9) 0.028(2) Uani 0.488(5) 1 d D . P A 1
C11A_a C 1.2904(13) 0.5879(14) -0.1034(8) 0.0285(19) Uani 0.512(5) 1 d D . P A
1
F3B_b F 1.0220(10) 0.9446(7) -0.1720(6) 0.0429(17) Uani 0.488(5) 1 d D . P A 2
F4B_b F 0.9968(11) 0.8966(8) 0.0754(6) 0.0497(19) Uani 0.488(5) 1 d D . P A 2
F5B_b F 1.2536(10) 0.3582(8) 0.1212(6) 0.0495(19) Uani 0.488(5) 1 d D . P A 2
F6B_b F 1.2930(10) 0.4047(9) -0.1262(6) 0.050(2) Uani 0.488(5) 1 d D . P A 2
C7B_b C 1.0851(14) 0.7987(12) -0.1039(9) 0.028(2) Uani 0.488(5) 1 d D . P A 2
C8B_b C 1.0700(14) 0.7741(11) 0.0248(8) 0.027(2) Uani 0.488(5) 1 d D . P A 2
C10B_b C 1.1992(14) 0.5052(11) 0.0492(8) 0.0272(19) Uani 0.488(5) 1 d D . P A 2
C11B_b C 1.2190(14) 0.5298(12) -0.0810(9) 0.031(2) Uani 0.512(5) 1 d D . P A 2
HW2A H 1.113(6) 1.003(6) 0.367(5) 0.015(12) Uiso 1 1 d . . . . .
HW2B H 1.256(9) 0.946(9) 0.282(8) 0.05(2) Uiso 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
C1 O1 1.242(6) . ?
C1 O2 1.251(6) . ?
C1 C2 1.505(6) . ?
C2 C4 1.383(7) . ?
C2 C3 1.392(7) . ?
C3 F1 1.330(5) . ?
C3 C4 1.360(7) 2_676 ?
C4 F2 1.339(5) . ?
C4 C3 1.360(7) 2_676 ?
C5 O3 1.255(6) . ?
C5 O4 1.259(6) . ?
C5 C6 1.498(6) . ?
C5 Yb1 2.717(4) . ?
C12 O6 1.228(6) 2_766 ?
C12 O5 1.248(6) . ?
C12 C9 1.514(6) . ?
C12 Yb1 3.183(4) . ?
C9 C10A_a 1.364(11) . ?
C9 C10B_b 1.374(10) . ?
C9 C8B_b 1.388(10) . ?
C9 C8A_a 1.396(10) . ?
O1 Yb1 2.233(3) . ?
O2 Yb1 2.267(3) 2_766 ?
OW1 Yb1 2.368(3) . ?
OW2 Yb1 2.328(3) . ?
OW2 HW2A 0.78(5) . ?
OW2 HW2B 0.86(8) . ?
O3 Yb1 2.349(3) . ?
O4 Yb1 2.415(3) . ?
O6 C12 1.228(6) 2_766 ?
O6 Yb1 2.282(3) . ?
O5 Yb1 2.321(3) . ?
Yb1 O2 2.267(3) 2_766 ?
Yb1 Yb1 4.3433(4) 2_766 ?
Yb1 HW2B 2.75(7) . ?
C6 C7A_a 1.363(11) 1_556 ?
C6 C11B_b 1.367(11) 1_556 ?
C6 C7B_b 1.410(11) 1_556 ?
C6 C11A_a 1.412(10) 1_556 ?
F3A_a C7A_a 1.350(10) . ?
F4A_a C8A_a 1.339(10) . ?
F5A_a C10A_a 1.346(10) . ?
F6A_a C11A_a 1.332(10) . ?
C7A_a C6 1.363(11) 1_554 ?
C7A_a C8A_a 1.365(11) . ?
C10A_a C11A_a 1.388(11) . ?
C11A_a C6 1.412(10) 1_554 ?
F3B_b C7B_b 1.341(10) . ?
F4B_b C8B_b 1.347(10) . ?
F5B_b C10B_b 1.335(10) . ?
F6B_b C11B_b 1.333(10) . ?
C7B_b C8B_b 1.374(11) . ?
C7B_b C6 1.410(11) 1_554 ?
C10B_b C11B_b 1.379(11) . ?
C11B_b C6 1.367(10) 1_554 ?

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 C1 O2 128.4(4) . . ?
O1 C1 C2 116.5(4) . . ?
O2 C1 C2 115.1(4) . . ?
C4 C2 C3 118.0(4) . . ?
C4 C2 C1 120.7(4) . . ?
C3 C2 C1 121.3(4) . . ?
F1 C3 C4 119.1(4) . 2_676 ?
F1 C3 C2 119.6(4) . . ?
C4 C3 C2 121.2(4) 2_676 . ?
F2 C4 C3 120.0(4) . 2_676 ?
F2 C4 C2 119.2(4) . . ?
C3 C4 C2 120.8(4) 2_676 . ?
O3 C5 O4 120.5(4) . . ?
O3 C5 C6 119.4(4) . . ?
O4 C5 C6 120.0(4) . . ?
O3 C5 Yb1 59.7(2) . . ?
O4 C5 Yb1 62.7(2) . . ?
C6 C5 Yb1 162.8(3) . . ?
O6 C12 O5 126.3(4) 2_766 . ?
O6 C12 C9 116.9(4) 2_766 . ?
O5 C12 C9 116.8(4) . . ?
O6 C12 Yb1 88.8(3) 2_766 . ?
O5 C12 Yb1 37.5(2) . . ?
C9 C12 Yb1 154.2(3) . . ?
C10B_b C9 C8B_b 116.1(6) . . ?
C10A_a C9 C8A_a 116.5(6) . . ?
C10A_a C9 C12 121.7(5) . . ?
C10B_b C9 C12 122.1(5) . . ?
C8B_b C9 C12 121.7(5) . . ?
C8A_a C9 C12 121.7(5) . . ?
C1 O1 Yb1 145.3(3) . . ?
C1 O2 Yb1 140.7(3) . 2_766 ?
Yb1 OW2 HW2A 122(4) . . ?
Yb1 OW2 HW2B 111(5) . . ?
HW2A OW2 HW2B 117(6) . . ?
C5 O3 Yb1 92.8(3) . . ?
C5 O4 Yb1 89.7(3) . . ?
C12 O6 Yb1 168.0(3) 2_766 . ?
C12 O5 Yb1 123.3(3) . . ?
O1 Yb1 O2 123.75(14) . 2_766 ?
O1 Yb1 O6 75.26(14) . . ?
O2 Yb1 O6 74.51(14) 2_766 . ?
O1 Yb1 O5 78.87(14) . . ?
O2 Yb1 O5 78.83(15) 2_766 . ?
O6 Yb1 O5 122.21(13) . . ?
O1 Yb1 OW2 77.10(14) . . ?
O2 Yb1 OW2 144.13(14) 2_766 . ?
O6 Yb1 OW2 141.31(15) . . ?
O5 Yb1 OW2 77.46(13) . . ?
O1 Yb1 O3 132.74(13) . . ?
O2 Yb1 O3 83.64(15) 2_766 . ?
O6 Yb1 O3 77.25(14) . . ?
O5 Yb1 O3 148.17(13) . . ?
OW2 Yb1 O3 103.28(14) . . ?
O1 Yb1 OW1 145.13(14) . . ?
O2 Yb1 OW1 73.75(13) 2_766 . ?
O6 Yb1 OW1 139.04(14) . . ?
O5 Yb1 OW1 75.56(13) . . ?
OW2 Yb1 OW1 74.51(14) . . ?
O3 Yb1 OW1 74.12(12) . . ?
O1 Yb1 O4 81.59(14) . . ?
O2 Yb1 O4 132.71(13) 2_766 . ?
O6 Yb1 O4 75.44(13) . . ?
O5 Yb1 O4 148.45(13) . . ?
OW2 Yb1 O4 74.17(13) . . ?
O3 Yb1 O4 54.52(12) . . ?
OW1 Yb1 O4 109.22(13) . . ?
O1 Yb1 C5 106.12(15) . . ?
O2 Yb1 C5 106.82(15) 2_766 . ?
O6 Yb1 C5 70.55(14) . . ?
O5 Yb1 C5 167.24(13) . . ?
OW2 Yb1 C5 92.05(14) . . ?
O3 Yb1 C5 27.47(14) . . ?
OW1 Yb1 C5 94.80(13) . . ?
O4 Yb1 C5 27.61(14) . . ?
O1 Yb1 C12 69.97(13) . . ?
O2 Yb1 C12 72.31(14) 2_766 . ?
O6 Yb1 C12 103.13(13) . . ?
O5 Yb1 C12 19.12(12) . . ?
OW2 Yb1 C12 92.12(12) . . ?
O3 Yb1 C12 154.65(12) . . ?
OW1 Yb1 C12 91.17(12) . . ?
O4 Yb1 C12 150.66(12) . . ?
C5 Yb1 C12 173.46(12) . . ?
O1 Yb1 Yb1 61.15(10) . 2_766 ?
O2 Yb1 Yb1 62.92(10) 2_766 2_766 ?
O6 Yb1 Yb1 50.55(10) . 2_766 ?
O5 Yb1 Yb1 71.67(9) . 2_766 ?
OW2 Yb1 Yb1 131.57(9) . 2_766 ?
O3 Yb1 Yb1 122.56(10) . 2_766 ?
OW1 Yb1 Yb1 129.38(9) . 2_766 ?
O4 Yb1 Yb1 118.97(10) . 2_766 ?
C5 Yb1 Yb1 121.07(10) . 2_766 ?
C12 Yb1 Yb1 52.58(8) . 2_766 ?
O1 Yb1 HW2B 85.4(15) . . ?
O2 Yb1 HW2B 127.6(16) 2_766 . ?
O6 Yb1 HW2B 157.0(16) . . ?
O5 Yb1 HW2B 64.2(15) . . ?
OW2 Yb1 HW2B 16.9(16) . . ?
O3 Yb1 HW2B 108.6(15) . . ?
OW1 Yb1 HW2B 62.3(16) . . ?
O4 Yb1 HW2B 89.8(16) . . ?
C5 Yb1 HW2B 104.1(15) . . ?
C12 Yb1 HW2B 81.1(15) . . ?
Yb1 Yb1 HW2B 128.8(15) 2_766 . ?
C11B_b C6 C7B_b 116.1(6) 1_556 1_556 ?
C7A_a C6 C11A_a 115.5(6) 1_556 1_556 ?
C7A_a C6 C5 122.2(5) 1_556 . ?
C11B_b C6 C5 121.2(5) 1_556 . ?
C7B_b C6 C5 122.6(5) 1_556 . ?
C11A_a C6 C5 122.1(5) 1_556 . ?
F3A_a C7A_a C6 120.3(7) . 1_554 ?
F3A_a C7A_a C8A_a 116.2(9) . . ?
C6 C7A_a C8A_a 123.4(8) 1_554 . ?
F4A_a C8A_a C7A_a 119.8(8) . . ?
F4A_a C8A_a C9 118.9(7) . . ?
C7A_a C8A_a C9 121.2(8) . . ?
F5A_a C10A_a C9 119.6(7) . . ?
F5A_a C10A_a C11A_a 118.3(8) . . ?
C9 C10A_a C11A_a 122.1(8) . . ?
F6A_a C11A_a C10A_a 117.0(8) . . ?
F6A_a C11A_a C6 121.9(7) . 1_554 ?
C10A_a C11A_a C6 120.9(7) . 1_554 ?
F3B_b C7B_b C8B_b 117.4(8) . . ?
F3B_b C7B_b C6 121.6(7) . 1_554 ?
C8B_b C7B_b C6 121.0(8) . 1_554 ?
F4B_b C8B_b C7B_b 119.2(8) . . ?
F4B_b C8B_b C9 118.6(7) . . ?
C7B_b C8B_b C9 122.2(8) . . ?
F5B_b C10B_b C9 119.8(7) . . ?
F5B_b C10B_b C11B_b 118.1(8) . . ?
C9 C10B_b C11B_b 122.1(8) . . ?
F6B_b C11B_b C6 120.5(7) . 1_554 ?
F6B_b C11B_b C10B_b 117.2(8) . . ?
C6 C11B_b C10B_b 122.3(8) 1_554 . ?

_refine_diff_density_max         4.254
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.164

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_10
_database_code_depnum_ccdc_archive 'CCDC 1935544'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_10         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_10         
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.67 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 Ho O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         573.10

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.5655(7)
_cell_length_b                   11.1980(4)
_cell_length_c                   12.0457(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.321(6)
_cell_angle_gamma                90
_cell_volume                     1480.97(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7693
_cell_measurement_theta_min      5.091
_cell_measurement_theta_max      56.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    5.468
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7692
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1933
_reflns_number_gt                1893
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0165P)²+1.2506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1933
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0117
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0300
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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
Ho1 Ho 0.37160(2) 0.0000 0.84091(2) 0.01400(4) Uani 1 2 d S T P . .
C1 C 0.6314(2) 0.0000 0.8658(2) 0.0227(5) Uani 1 2 d S T P . .
O2 O 0.39070(16) 0.0000 1.03926(16) 0.0251(4) Uani 1 2 d S T P . .
O1 O 0.54959(17) 0.0000 0.76993(17) 0.0388(5) Uani 1 2 d S T P . .
OW1 O 0.31584(14) -0.12795(14) 0.67151(13) 0.0336(3) Uani 1 1 d D . . . .
O4 O 0.43675(12) 0.19097(11) 0.90723(11) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.18238(12) -0.09759(13) 0.83766(14) 0.0359(3) Uani 1 1 d . . . . .
F1 F 0.77029(12) 0.20910(12) 0.86962(16) 0.0536(4) Uani 1 1 d . . . . .
F2 F -0.00778(12) 0.21231(12) 0.85690(16) 0.0528(4) Uani 1 1 d . . . . .
C6 C 0.1307(2) 0.0000 0.8415(2) 0.0234(5) Uani 1 2 d S T P . .
C4 C -0.05816(16) 0.10543(17) 0.85803(18) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.5000 0.2392(2) 1.0000 0.0226(5) Uani 1 2 d S T P . .
C3 C 0.82438(16) 0.10486(17) 0.86474(18) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.0042(2) 0.0000 0.8531(2) 0.0229(5) Uani 1 2 d S T P . .
C2 C 0.7628(2) 0.0000 0.8662(2) 0.0227(5) Uani 1 2 d S T P . .
C9 C 0.57018(16) 0.43846(15) 0.94772(16) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.5000 0.3744(2) 1.0000 0.0223(5) Uani 1 2 d S T P . .
F3 F 0.64160(12) 0.38011(11) 0.89691(12) 0.0409(3) Uani 1 1 d . . . . .
OW2 O 0.3811(3) 0.0000 0.4875(3) 0.0916(12) Uani 1 2 d S T P . .
H50 H 0.323(3) -0.2095(17) 0.679(3) 0.091(12) Uiso 1 1 d D . . . .
H51 H 0.345(4) -0.117(4) 0.610(3) 0.116(15) 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
Ho1 O4 2.3239(12) . ?
Ho1 O4 2.3240(12) 6 ?
Ho1 O2 2.3292(18) . ?
Ho1 OW1 2.4095(14) 6 ?
Ho1 OW1 2.4095(14) . ?
Ho1 O3 2.4354(13) 6 ?
Ho1 O3 2.4354(13) . ?
Ho1 O1 2.4648(19) . ?
Ho1 O2 2.6733(18) 5_657 ?
Ho1 C6 2.788(2) . ?
Ho1 C1 2.925(2) . ?
C1 O1 1.242(3) . ?
C1 O2 1.248(3) 5_657 ?
C1 C2 1.518(3) . ?
O2 C1 1.248(3) 5_657 ?
O2 Ho1 2.6732(18) 5_657 ?
OW1 H50 0.918(18) . ?
OW1 H51 0.909(19) . ?
O4 C7 1.2496(16) . ?
O3 C6 1.2533(18) . ?
F1 C3 1.334(2) . ?
F2 C4 1.333(2) . ?
C6 O3 1.2533(18) 6 ?
C6 C5 1.513(3) . ?
C4 C3 1.386(2) 1_455 ?
C4 C5 1.394(2) . ?
C7 O4 1.2496(16) 2_657 ?
C7 C8 1.515(3) . ?
C3 C2 1.376(2) . ?
C3 C4 1.386(2) 1_655 ?
C5 C4 1.394(2) 6 ?
C2 C3 1.376(2) 6 ?
C9 F3 1.342(2) . ?
C9 C8 1.375(2) . ?
C9 C9 1.378(3) 6_565 ?
C8 C9 1.375(2) 2_657 ?

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
O4 Ho1 O4 133.92(6) . 6 ?
O4 Ho1 O2 74.42(4) . . ?
O4 Ho1 O2 74.42(4) 6 . ?
O4 Ho1 OW1 73.47(5) . 6 ?
O4 Ho1 OW1 144.08(5) 6 6 ?
O2 Ho1 OW1 141.50(4) . 6 ?
O4 Ho1 OW1 144.08(5) . . ?
O4 Ho1 OW1 73.47(5) 6 . ?
O2 Ho1 OW1 141.50(4) . . ?
OW1 Ho1 OW1 72.98(8) 6 . ?
O4 Ho1 O3 77.60(5) . 6 ?
O4 Ho1 O3 127.67(5) 6 6 ?
O2 Ho1 O3 79.14(5) . 6 ?
OW1 Ho1 O3 73.72(5) 6 6 ?
OW1 Ho1 O3 104.67(5) . 6 ?
O4 Ho1 O3 127.67(5) . . ?
O4 Ho1 O3 77.60(5) 6 . ?
O2 Ho1 O3 79.14(5) . . ?
OW1 Ho1 O3 104.67(5) 6 . ?
OW1 Ho1 O3 73.72(5) . . ?
O3 Ho1 O3 53.32(7) 6 . ?
O4 Ho1 O1 84.45(4) . . ?
O4 Ho1 O1 84.45(4) 6 . ?
O2 Ho1 O1 122.38(6) . . ?
OW1 Ho1 O1 74.73(5) 6 . ?
OW1 Ho1 O1 74.73(5) . . ?
O3 Ho1 O1 147.00(4) 6 . ?
O3 Ho1 O1 147.00(4) . . ?
O4 Ho1 O2 69.34(3) . 5_657 ?
O4 Ho1 O2 69.34(3) 6 5_657 ?
O2 Ho1 O2 72.32(6) . 5_657 ?
OW1 Ho1 O2 114.41(5) 6 5_657 ?
OW1 Ho1 O2 114.41(5) . 5_657 ?
O3 Ho1 O2 140.81(5) 6 5_657 ?
O3 Ho1 O2 140.81(5) . 5_657 ?
O1 Ho1 O2 50.06(6) . 5_657 ?
O4 Ho1 C6 102.44(4) . . ?
O4 Ho1 C6 102.44(4) 6 . ?
O2 Ho1 C6 76.71(7) . . ?
OW1 Ho1 C6 90.02(6) 6 . ?
OW1 Ho1 C6 90.03(6) . . ?
O3 Ho1 C6 26.68(3) 6 . ?
O3 Ho1 C6 26.68(3) . . ?
O1 Ho1 C6 160.90(7) . . ?
O2 Ho1 C6 149.03(6) 5_657 . ?
O4 Ho1 C1 75.71(4) . . ?
O4 Ho1 C1 75.71(4) 6 . ?
O2 Ho1 C1 97.57(7) . . ?
OW1 Ho1 C1 94.57(5) 6 . ?
OW1 Ho1 C1 94.57(5) . . ?
O3 Ho1 C1 152.97(4) 6 . ?
O3 Ho1 C1 152.97(4) . . ?
O1 Ho1 C1 24.81(7) . . ?
O2 Ho1 C1 25.26(6) 5_657 . ?
C6 Ho1 C1 174.29(7) . . ?
O1 C1 O2 122.4(2) . 5_657 ?
O1 C1 C2 118.2(2) . . ?
O2 C1 C2 119.3(2) 5_657 . ?
O1 C1 Ho1 56.40(13) . . ?
O2 C1 Ho1 66.04(13) 5_657 . ?
C2 C1 Ho1 174.61(17) . . ?
C1 O2 Ho1 163.62(17) 5_657 . ?
C1 O2 Ho1 88.70(15) 5_657 5_657 ?
Ho1 O2 Ho1 107.68(6) . 5_657 ?
C1 O1 Ho1 98.79(15) . . ?
Ho1 OW1 H50 121(2) . . ?
Ho1 OW1 H51 123(3) . . ?
H50 OW1 H51 99(3) . . ?
C7 O4 Ho1 137.76(13) . . ?
C6 O3 Ho1 92.55(12) . . ?
O3 C6 O3 121.4(2) . 6 ?
O3 C6 C5 119.31(11) . . ?
O3 C6 C5 119.31(11) 6 . ?
O3 C6 Ho1 60.77(11) . . ?
O3 C6 Ho1 60.77(11) 6 . ?
C5 C6 Ho1 175.11(18) . . ?
F2 C4 C3 116.38(16) . 1_455 ?
F2 C4 C5 121.76(15) . . ?
C3 C4 C5 121.86(17) 1_455 . ?
O4 C7 O4 128.8(2) . 2_657 ?
O4 C7 C8 115.59(11) . . ?
O4 C7 C8 115.59(11) 2_657 . ?
F1 C3 C2 119.60(16) . . ?
F1 C3 C4 118.69(17) . 1_655 ?
C2 C3 C4 121.71(17) . 1_655 ?
C4 C5 C4 115.7(2) . 6 ?
C4 C5 C6 122.14(10) . . ?
C4 C5 C6 122.14(10) 6 . ?
C3 C2 C3 117.1(2) 6 . ?
C3 C2 C1 121.44(11) 6 . ?
C3 C2 C1 121.44(11) . . ?
F3 C9 C8 119.44(16) . . ?
F3 C9 C9 119.13(9) . 6_565 ?
C8 C9 C9 121.43(11) . 6_565 ?
C9 C8 C9 117.1(2) . 2_657 ?
C9 C8 C7 121.42(11) . . ?
C9 C8 C7 121.43(11) 2_657 . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_12
_database_code_depnum_ccdc_archive 'CCDC 1935546'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_12         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_12         
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.68 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules. 
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H4 F6 O9 Tm'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         575.08

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'
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'
Tm Tm -0.3139 5.2483 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

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

_cell_length_a                   11.5247(3)
_cell_length_b                   11.1200(2)
_cell_length_c                   12.1254(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.8680(10)
_cell_angle_gamma                90
_cell_volume                     1470.43(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21872
_cell_measurement_theta_min      5.102
_cell_measurement_theta_max      46.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    6.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10879
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         27.258
_diffrn_reflns_theta_full        25.500
_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             1745
_reflns_number_gt                1622
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+6.4716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1745
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_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
C1 C 0.3683(5) 0.5000 0.6305(5) 0.0267(12) Uani 1 2 d S T P . .
C2 C 0.2380(5) 0.5000 0.6333(5) 0.0262(12) Uani 1 2 d S T P . .
C3 C 0.1760(4) 0.6050(4) 0.6348(4) 0.0314(9) Uani 1 1 d . . . . .
C4 C 0.0584(4) 0.6055(4) 0.6420(4) 0.0316(9) Uani 1 1 d . . . . .
C5 C 0.9971(5) 0.5000 0.6484(5) 0.0258(12) Uani 1 2 d S T P . .
C6 C 0.8696(5) 0.5000 0.6604(5) 0.0274(12) Uani 1 2 d S T P . .
C7 C 0.5000 0.2623(5) 0.5000 0.0257(11) Uani 1 2 d S T P . .
C8 C 0.5000 0.1271(4) 0.5000 0.0230(11) Uani 1 2 d S T P . .
C9 C 0.5691(4) 0.0614(3) 0.4471(3) 0.0272(8) Uani 1 1 d . . . . .
O1 O 0.4530(4) 0.5000 0.7249(4) 0.0404(11) Uani 1 2 d S T P . .
O2 O 0.6129(4) 0.5000 0.4651(3) 0.0293(9) Uani 1 2 d S T P . .
O3 O 0.5633(3) 0.3105(2) 0.5928(2) 0.0311(6) Uani 1 1 d . . . . .
O4 O 0.8183(2) 0.4020(3) 0.6642(3) 0.0383(7) Uani 1 1 d . . . . .
OW1 O 0.6844(3) 0.6276(3) 0.8258(3) 0.0348(7) Uani 1 1 d D . . . .
OW2 O 0.6182(7) 0.5000 0.0063(6) 0.097(2) Uani 1 2 d S T P . .
F1 F 0.2301(3) 0.7100(2) 0.6298(3) 0.0581(9) Uani 1 1 d . . . . .
F2 F 0.0084(2) 0.7133(2) 0.6438(3) 0.0566(9) Uani 1 1 d . . . . .
F3 F 0.6396(3) 0.1202(2) 0.3963(2) 0.0448(7) Uani 1 1 d . . . . .
Tm1 Tm 0.63006(2) 0.5000 0.65878(2) 0.01758(8) Uani 1 2 d S T P . .
HW1B H 0.680(7) 0.711(2) 0.817(7) 0.14(3) Uiso 1 1 d D . . . .
HW1A H 0.657(7) 0.612(7) 0.889(5) 0.13(3) 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
C1 O1 1.241(7) . ?
C1 O2 1.246(6) 5_666 ?
C1 C2 1.513(7) . ?
C1 Tm1 2.924(5) . ?
C2 C3 1.372(5) . ?
C2 C3 1.372(5) 6_565 ?
C3 F1 1.334(5) . ?
C3 C4 1.386(5) . ?
C4 F2 1.333(5) . ?
C4 C5 1.385(5) 1_455 ?
C5 C4 1.385(5) 1_655 ?
C5 C4 1.385(5) 6_665 ?
C5 C6 1.523(7) . ?
C6 O4 1.248(4) 6_565 ?
C6 O4 1.248(4) . ?
C6 Tm1 2.754(5) . ?
C7 O3 1.247(3) 2_656 ?
C7 O3 1.247(3) . ?
C7 C8 1.504(7) . ?
C8 C9 1.382(5) 2_656 ?
C8 C9 1.382(5) . ?
C9 F3 1.339(4) . ?
C9 C9 1.365(8) 6 ?
O1 Tm1 2.422(4) . ?
O2 C1 1.246(6) 5_666 ?
O2 Tm1 2.293(4) . ?
O2 Tm1 2.716(4) 5_666 ?
O3 Tm1 2.297(3) . ?
O4 Tm1 2.410(3) . ?
OW1 Tm1 2.385(3) . ?
OW1 HW1B 0.93(2) . ?
OW1 HW1A 0.93(2) . ?
Tm1 O3 2.297(3) 6_565 ?
Tm1 OW1 2.385(3) 6_565 ?
Tm1 O4 2.410(3) 6_565 ?
Tm1 O2 2.716(4) 5_666 ?

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 C1 O2 122.4(5) . 5_666 ?
O1 C1 C2 118.0(5) . . ?
O2 C1 C2 119.6(5) 5_666 . ?
O1 C1 Tm1 54.4(3) . . ?
O2 C1 Tm1 68.0(3) 5_666 . ?
C2 C1 Tm1 172.4(4) . . ?
C3 C2 C3 116.6(5) . 6_565 ?
C3 C2 C1 121.7(2) . . ?
C3 C2 C1 121.7(2) 6_565 . ?
F1 C3 C2 119.4(3) . . ?
F1 C3 C4 118.7(4) . . ?
C2 C3 C4 121.9(4) . . ?
F2 C4 C5 122.0(3) . 1_455 ?
F2 C4 C3 116.2(3) . . ?
C5 C4 C3 121.8(4) 1_455 . ?
C4 C5 C4 115.9(5) 1_655 6_665 ?
C4 C5 C6 122.1(2) 1_655 . ?
C4 C5 C6 122.1(2) 6_665 . ?
O4 C6 O4 121.7(5) 6_565 . ?
O4 C6 C5 119.1(2) 6_565 . ?
O4 C6 C5 119.1(2) . . ?
O4 C6 Tm1 61.0(2) 6_565 . ?
O4 C6 Tm1 61.0(2) . . ?
C5 C6 Tm1 174.4(4) . . ?
O3 C7 O3 129.1(5) 2_656 . ?
O3 C7 C8 115.4(3) 2_656 . ?
O3 C7 C8 115.4(3) . . ?
C9 C8 C9 116.2(5) 2_656 . ?
C9 C8 C7 121.9(2) 2_656 . ?
C9 C8 C7 121.9(2) . . ?
F3 C9 C9 119.3(2) . 6 ?
F3 C9 C8 118.8(3) . . ?
C9 C9 C8 121.9(2) 6 . ?
C1 O1 Tm1 101.0(3) . . ?
C1 O2 Tm1 165.8(4) 5_666 . ?
C1 O2 Tm1 86.8(3) 5_666 5_666 ?
Tm1 O2 Tm1 107.37(13) . 5_666 ?
C7 O3 Tm1 137.8(3) . . ?
C6 O4 Tm1 92.1(3) . . ?
Tm1 OW1 HW1B 120(5) . . ?
Tm1 OW1 HW1A 121(5) . . ?
HW1B OW1 HW1A 105(7) . . ?
O2 Tm1 O3 74.62(8) . 6_565 ?
O2 Tm1 O3 74.62(8) . . ?
O3 Tm1 O3 133.16(14) 6_565 . ?
O2 Tm1 OW1 141.45(8) . 6_565 ?
O3 Tm1 OW1 143.92(11) 6_565 6_565 ?
O3 Tm1 OW1 73.51(10) . 6_565 ?
O2 Tm1 OW1 141.45(9) . . ?
O3 Tm1 OW1 73.51(10) 6_565 . ?
O3 Tm1 OW1 143.92(11) . . ?
OW1 Tm1 OW1 73.03(16) 6_565 . ?
O2 Tm1 O4 78.86(11) . . ?
O3 Tm1 O4 128.43(10) 6_565 . ?
O3 Tm1 O4 77.97(10) . . ?
OW1 Tm1 O4 73.79(10) 6_565 . ?
OW1 Tm1 O4 105.01(11) . . ?
O2 Tm1 O4 78.86(11) . 6_565 ?
O3 Tm1 O4 77.97(10) 6_565 6_565 ?
O3 Tm1 O4 128.43(10) . 6_565 ?
OW1 Tm1 O4 105.01(11) 6_565 6_565 ?
OW1 Tm1 O4 73.79(10) . 6_565 ?
O4 Tm1 O4 53.78(14) . 6_565 ?
O2 Tm1 O1 122.43(14) . . ?
O3 Tm1 O1 83.82(8) 6_565 . ?
O3 Tm1 O1 83.82(8) . . ?
OW1 Tm1 O1 74.74(11) 6_565 . ?
OW1 Tm1 O1 74.75(11) . . ?
O4 Tm1 O1 146.99(9) . . ?
O4 Tm1 O1 146.99(9) 6_565 . ?
O2 Tm1 O2 72.63(13) . 5_666 ?
O3 Tm1 O2 68.79(7) 6_565 5_666 ?
O3 Tm1 O2 68.79(7) . 5_666 ?
OW1 Tm1 O2 114.22(9) 6_565 5_666 ?
OW1 Tm1 O2 114.22(9) . 5_666 ?
O4 Tm1 O2 140.65(10) . 5_666 ?
O4 Tm1 O2 140.65(9) 6_565 5_666 ?
O1 Tm1 O2 49.80(12) . 5_666 ?
O2 Tm1 C6 76.21(15) . . ?
O3 Tm1 C6 102.96(8) 6_565 . ?
O3 Tm1 C6 102.96(8) . . ?
OW1 Tm1 C6 90.38(12) 6_565 . ?
OW1 Tm1 C6 90.38(12) . . ?
O4 Tm1 C6 26.92(7) . . ?
O4 Tm1 C6 26.92(7) 6_565 . ?
O1 Tm1 C6 161.36(15) . . ?
O2 Tm1 C6 148.84(14) 5_666 . ?
O2 Tm1 C1 97.81(15) . . ?
O3 Tm1 C1 75.09(8) 6_565 . ?
O3 Tm1 C1 75.09(8) . . ?
OW1 Tm1 C1 94.43(12) 6_565 . ?
OW1 Tm1 C1 94.43(12) . . ?
O4 Tm1 C1 152.73(7) . . ?
O4 Tm1 C1 152.73(7) 6_565 . ?
O1 Tm1 C1 24.62(15) . . ?
O2 Tm1 C1 25.18(13) 5_666 . ?
C6 Tm1 C1 174.02(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW1 HW1B O4 0.93(2) 2.14(3) 3.054(4) 168(7) 4_656
OW1 HW1A OW2 0.93(2) 2.05(4) 2.909(7) 153(7) 1_556

_refine_diff_density_max         0.668
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.129

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      12
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1935541'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Compound_7          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow2 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_Compound_7          
;
PROBLEM: Short Inter D...A Contact  Ow2      ..Ow2      .       2.65 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules. 
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 Gd O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         565.42

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.6277(8)
_cell_length_b                   11.2649(5)
_cell_length_c                   11.9648(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.745(6)
_cell_angle_gamma                90
_cell_volume                     1492.64(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7415
_cell_measurement_theta_min      5.085
_cell_measurement_theta_max      55.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7414
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.500
_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             1820
_reflns_number_gt                1757
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0218P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1820
_refine_ls_number_parameters     148
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0384
_refine_ls_wR_factor_gt          0.0379
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_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
Gd1 Gd 0.37237(2) 0.0000 0.83958(2) 0.01394(6) Uani 1 2 d S T P . .
OW1 O 0.31654(17) -0.12990(18) 0.66743(17) 0.0352(4) Uani 1 1 d D . . . .
O1 O 0.5532(2) 0.0000 0.7659(2) 0.0404(7) Uani 1 2 d S T P . .
O2 O 0.39277(19) 0.0000 1.0429(2) 0.0246(5) Uani 1 2 d S T P . .
F3 F 0.64350(15) 0.38067(13) 0.89815(14) 0.0400(4) Uani 1 1 d . . . . .
F2 F 0.99185(14) 0.21096(14) 0.85691(19) 0.0524(5) Uani 1 1 d . . . . .
O4 O 0.43648(16) 0.19321(14) 0.90770(15) 0.0309(4) Uani 1 1 d . . . . .
F1 F 0.77070(15) 0.20780(14) 0.86901(18) 0.0524(5) Uani 1 1 d . . . . .
O3 O 0.18149(15) 0.09711(16) 0.83838(18) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.6320(3) 0.0000 0.8625(3) 0.0231(7) Uani 1 2 d S T P . .
C9 C 0.5712(2) 0.4390(2) 0.9484(2) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.5000 0.3752(3) 1.0000 0.0226(7) Uani 1 2 d S T P . .
C5 C 1.0037(3) 0.0000 0.8530(3) 0.0237(7) Uani 1 2 d S T P . .
C2 C 0.7636(3) 0.0000 0.8652(3) 0.0232(7) Uani 1 2 d S T P . .
C7 C 0.5000 0.2409(3) 1.0000 0.0243(7) Uani 1 2 d S T P . .
C3 C 0.8249(2) 0.1043(2) 0.8642(2) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.9417(2) 0.1046(2) 0.8581(2) 0.0280(5) Uani 1 1 d . . . . .
C6 C 0.1303(3) 0.0000 0.8420(3) 0.0247(7) Uani 1 2 d S T P . .
OW2 O 0.3818(4) 0.0000 0.4818(4) 0.0898(14) Uani 1 2 d S T P . .
H50 H 0.320(3) -0.2112(17) 0.675(4) 0.086(14) Uiso 1 1 d D . . . .
H51 H 0.352(4) -0.111(5) 0.609(3) 0.15(2) 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
Gd1 O4 2.3637(16) . ?
Gd1 O4 2.3637(16) 6 ?
Gd1 O2 2.371(2) . ?
Gd1 OW1 2.4476(18) . ?
Gd1 OW1 2.4476(18) 6 ?
Gd1 O3 2.4705(16) 6 ?
Gd1 O3 2.4705(16) . ?
Gd1 O1 2.515(2) . ?
Gd1 O2 2.663(2) 5_657 ?
Gd1 C6 2.824(3) . ?
Gd1 C1 2.947(3) . ?
Gd1 Gd1 4.0744(4) 5_657 ?
OW1 H50 0.920(19) . ?
OW1 H51 0.939(19) . ?
O1 C1 1.236(4) . ?
O2 C1 1.251(4) 5_657 ?
O2 Gd1 2.663(2) 5_657 ?
F3 C9 1.344(3) . ?
F2 C4 1.334(3) . ?
O4 C7 1.248(2) . ?
F1 C3 1.335(3) . ?
O3 C6 1.253(2) . ?
C1 O2 1.251(4) 5_657 ?
C1 C2 1.521(4) . ?
C9 C8 1.377(3) . ?
C9 C9 1.374(4) 6_565 ?
C8 C9 1.377(3) 2_657 ?
C8 C7 1.513(4) . ?
C5 C4 1.392(3) 6 ?
C5 C4 1.392(3) . ?
C5 C6 1.518(4) 1_655 ?
C2 C3 1.376(3) 6 ?
C2 C3 1.376(3) . ?
C7 O4 1.248(2) 2_657 ?
C3 C4 1.383(3) . ?
C6 O3 1.253(2) 6 ?
C6 C5 1.518(4) 1_455 ?

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
O4 Gd1 O4 134.10(8) . 6 ?
O4 Gd1 O2 73.97(4) . . ?
O4 Gd1 O2 73.97(4) 6 . ?
O4 Gd1 OW1 144.65(7) . . ?
O4 Gd1 OW1 73.41(6) 6 . ?
O2 Gd1 OW1 141.38(5) . . ?
O4 Gd1 OW1 73.41(6) . 6 ?
O4 Gd1 OW1 144.65(7) 6 6 ?
O2 Gd1 OW1 141.38(5) . 6 ?
OW1 Gd1 OW1 73.44(10) . 6 ?
O4 Gd1 O3 126.73(6) . 6 ?
O4 Gd1 O3 77.44(6) 6 6 ?
O2 Gd1 O3 79.33(7) . 6 ?
OW1 Gd1 O3 73.92(7) . 6 ?
OW1 Gd1 O3 104.62(7) 6 6 ?
O4 Gd1 O3 77.44(6) . . ?
O4 Gd1 O3 126.74(6) 6 . ?
O2 Gd1 O3 79.33(7) . . ?
OW1 Gd1 O3 104.62(7) . . ?
OW1 Gd1 O3 73.92(6) 6 . ?
O3 Gd1 O3 52.57(8) 6 . ?
O4 Gd1 O1 84.92(5) . . ?
O4 Gd1 O1 84.91(5) 6 . ?
O2 Gd1 O1 121.77(8) . . ?
OW1 Gd1 O1 74.97(6) . . ?
OW1 Gd1 O1 74.97(6) 6 . ?
O3 Gd1 O1 147.49(5) 6 . ?
O3 Gd1 O1 147.50(5) . . ?
O4 Gd1 O2 69.70(4) . 5_657 ?
O4 Gd1 O2 69.70(4) 6 5_657 ?
O2 Gd1 O2 72.09(8) . 5_657 ?
OW1 Gd1 O2 114.24(6) . 5_657 ?
OW1 Gd1 O2 114.24(6) 6 5_657 ?
O3 Gd1 O2 141.06(6) 6 5_657 ?
O3 Gd1 O2 141.06(6) . 5_657 ?
O1 Gd1 O2 49.68(7) . 5_657 ?
O4 Gd1 C6 101.95(5) . . ?
O4 Gd1 C6 101.95(5) 6 . ?
O2 Gd1 C6 77.16(8) . . ?
OW1 Gd1 C6 89.95(7) . . ?
OW1 Gd1 C6 89.95(7) 6 . ?
O3 Gd1 C6 26.30(4) 6 . ?
O3 Gd1 C6 26.30(4) . . ?
O1 Gd1 C6 161.06(9) . . ?
O2 Gd1 C6 149.25(8) 5_657 . ?
O4 Gd1 C1 76.20(5) . . ?
O4 Gd1 C1 76.20(5) 6 . ?
O2 Gd1 C1 97.20(9) . . ?
OW1 Gd1 C1 94.57(7) . . ?
OW1 Gd1 C1 94.57(7) 6 . ?
O3 Gd1 C1 153.33(4) 6 . ?
O3 Gd1 C1 153.33(4) . . ?
O1 Gd1 C1 24.57(9) . . ?
O2 Gd1 C1 25.11(8) 5_657 . ?
C6 Gd1 C1 174.36(9) . . ?
O4 Gd1 Gd1 67.20(4) . 5_657 ?
O4 Gd1 Gd1 67.20(4) 6 5_657 ?
O2 Gd1 Gd1 38.46(5) . 5_657 ?
OW1 Gd1 Gd1 136.31(5) . 5_657 ?
OW1 Gd1 Gd1 136.31(5) 6 5_657 ?
O3 Gd1 Gd1 113.62(5) 6 5_657 ?
O3 Gd1 Gd1 113.62(5) . 5_657 ?
O1 Gd1 Gd1 83.31(6) . 5_657 ?
O2 Gd1 Gd1 33.62(5) 5_657 5_657 ?
C6 Gd1 Gd1 115.63(7) . 5_657 ?
C1 Gd1 Gd1 58.74(7) . 5_657 ?
Gd1 OW1 H50 121(3) . . ?
Gd1 OW1 H51 116(3) . . ?
H50 OW1 H51 106(4) . . ?
C1 O1 Gd1 97.7(2) . . ?
C1 O2 Gd1 161.9(2) 5_657 . ?
C1 O2 Gd1 90.22(19) 5_657 5_657 ?
Gd1 O2 Gd1 107.91(8) . 5_657 ?
C7 O4 Gd1 137.83(17) . . ?
C6 O3 Gd1 92.80(16) . . ?
O1 C1 O2 122.4(3) . 5_657 ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 119.2(3) 5_657 . ?
O1 C1 Gd1 57.78(16) . . ?
O2 C1 Gd1 64.67(16) 5_657 . ?
C2 C1 Gd1 176.1(2) . . ?
F3 C9 C8 119.3(2) . . ?
F3 C9 C9 119.26(12) . 6_565 ?
C8 C9 C9 121.47(14) . 6_565 ?
C9 C8 C9 117.1(3) . 2_657 ?
C9 C8 C7 121.47(14) . . ?
C9 C8 C7 121.47(14) 2_657 . ?
C4 C5 C4 115.7(3) 6 . ?
C4 C5 C6 122.15(14) 6 1_655 ?
C4 C5 C6 122.15(14) . 1_655 ?
C3 C2 C3 117.3(3) 6 . ?
C3 C2 C1 121.34(14) 6 . ?
C3 C2 C1 121.34(14) . . ?
O4 C7 O4 129.0(3) . 2_657 ?
O4 C7 C8 115.51(15) . . ?
O4 C7 C8 115.51(15) 2_657 . ?
F1 C3 C2 119.6(2) . . ?
F1 C3 C4 118.9(2) . . ?
C2 C3 C4 121.5(2) . . ?
F2 C4 C3 116.3(2) . . ?
F2 C4 C5 121.8(2) . . ?
C3 C4 C5 122.0(2) . . ?
O3 C6 O3 121.7(3) . 6 ?
O3 C6 C5 119.15(15) . 1_455 ?
O3 C6 C5 119.15(15) 6 1_455 ?
O3 C6 Gd1 60.90(14) . . ?
O3 C6 Gd1 60.90(14) 6 . ?
C5 C6 Gd1 175.8(2) 1_455 . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_compound_14
_database_code_depnum_ccdc_archive 'CCDC 1935548'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_compound_14         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow3 Check
RESPONSE: This is a lattice water molecule, which was not ordered well enough for H atoms to be modeled.
;
_vrf_PLAT430_compound_14         
;
PROBLEM: Short Inter D...A Contact  Ow3      ..Ow3      .       2.71 Ang.
RESPONSE: This is result of hydrogen bonding interactions between lattice water molecules. 
;
_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 F6 Lu O9'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular Plate'
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         583.14

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'
Lu Lu -0.4720 5.8584 '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'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   8.8727(16)
_cell_length_b                   8.8936(16)
_cell_length_c                   11.561(2)
_cell_angle_alpha                67.613(2)
_cell_angle_beta                 67.712(3)
_cell_angle_gamma                75.395(2)
_cell_volume                     774.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6882
_cell_measurement_theta_min      4.993
_cell_measurement_theta_max      54.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_F_000             550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    6.495
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6872
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         27.305
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3423
_reflns_number_gt                3092
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Guagliardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_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)+(0.0177P)²+2.1589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3423
_refine_ls_number_parameters     342
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.003
_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
C1 C 0.7678(7) 0.7312(7) 0.4987(5) 0.0319(12) Uani 1 1 d . . . . .
C2 C 0.6291(6) 0.8701(6) 0.5001(5) 0.0251(11) Uani 1 1 d . . . . .
C3 C 0.5912(6) 0.9659(6) 0.3849(5) 0.0262(11) Uani 1 1 d . . . . .
C4 C 0.5356(7) 0.9074(6) 0.6137(5) 0.0278(11) Uani 1 1 d . . . . .
C5 C 1.1884(7) 0.6925(7) 0.6976(5) 0.0307(12) Uani 1 1 d . . . . .
C12 C 1.1002(6) 0.5991(6) 0.2493(5) 0.0249(10) Uani 1 1 d . . . . .
C9 C 1.1261(6) 0.6270(6) 0.1054(5) 0.0238(10) Uani 1 1 d . . . . .
O1 O 0.9049(5) 0.7681(5) 0.4791(4) 0.0434(10) Uani 1 1 d . . . . .
O2 O 0.7299(5) 0.5963(4) 0.5184(4) 0.0447(11) Uani 1 1 d . . . . .
OW1 O 1.4419(5) 0.6780(6) 0.3618(4) 0.0378(10) Uani 1 1 d D . . . .
OW2 O 1.1808(6) 0.9396(5) 0.3612(4) 0.0361(9) Uani 1 1 d D . . . .
O3 O 1.2959(5) 0.5977(6) 0.6407(4) 0.0414(10) Uani 1 1 d . . . . .
O4 O 1.0929(6) 0.7972(5) 0.6412(4) 0.0409(10) Uani 1 1 d . . . . .
O6 O 0.9959(5) 0.4977(5) 0.6670(4) 0.0399(10) Uani 1 1 d . . . . .
O5 O 1.1803(5) 0.6764(5) 0.2714(4) 0.0385(10) Uani 1 1 d . . . . .
OW3 O 1.4111(8) 0.9085(8) 0.1193(5) 0.088(2) Uani 1 1 d . . . . .
F1 F 0.6784(5) 0.9348(5) 0.2722(4) 0.0524(10) Uani 1 1 d . . . . .
F2 F 0.5687(5) 0.8184(5) 0.7268(4) 0.0534(10) Uani 1 1 d . . . . .
Lu1 Lu 1.16233(3) 0.66172(2) 0.48126(2) 0.01666(7) Uani 1 1 d . . . . .
C6 C 1.1686(7) 0.6718(6) 0.8385(5) 0.0263(11) Uani 1 1 d . . . . .
F3A F 0.8942(9) 0.7966(10) -0.1234(7) 0.054(2) Uani 0.497(4) 1 d D . P A 1
F4A F 0.8538(9) 0.7541(10) 0.1233(7) 0.052(2) Uani 0.497(4) 1 d D . P A 1
F5A F 1.3974(9) 0.4973(10) 0.0739(7) 0.051(2) Uani 0.497(4) 1 d D . P A 1
F6A F 1.4412(8) 0.5269(10) -0.1717(6) 0.0466(19) Uani 0.497(4) 1 d D . P A 1
C7A C 1.0251(14) 0.7265(14) -0.0804(10) 0.028(2) Uani 0.497(4) 1 d D . P A 1
C8A C 0.9995(13) 0.7028(15) 0.0499(10) 0.030(2) Uani 0.497(4) 1 d D . P A 1
C10A C 1.2717(14) 0.5719(15) 0.0253(10) 0.030(2) Uani 0.503(4) 1 d D . P A 1
C11A C 1.2919(13) 0.5896(15) -0.1039(10) 0.026(2) Uani 0.497(4) 1 d D . P A 1
F3B F 1.0257(10) 0.9419(8) -0.1713(6) 0.0456(19) Uani 0.503(4) 1 d D . P A 2
F4B F 0.9996(11) 0.8968(8) 0.0740(7) 0.054(2) Uani 0.503(4) 1 d D . P A 2
F5B F 1.2538(10) 0.3536(8) 0.1224(7) 0.050(2) Uani 0.503(4) 1 d D . P A 2
F6B F 1.2961(11) 0.3973(9) -0.1248(7) 0.056(2) Uani 0.503(4) 1 d D . P A 2
C7B C 1.0882(15) 0.7973(12) -0.1036(9) 0.026(2) Uani 0.503(4) 1 d D . P A 2
C8B C 1.0713(17) 0.7724(13) 0.0251(10) 0.032(3) Uani 0.503(4) 1 d D . P A 2
C10B C 1.2008(17) 0.5014(13) 0.0496(10) 0.035(3) Uani 0.503(4) 1 d D . P A 2
C11B C 1.2212(16) 0.5287(13) -0.0810(10) 0.029(2) Uani 0.497(4) 1 d D . P A 2
HW2A H 1.085(6) 1.015(7) 0.360(8) 0.06(2) Uiso 1 1 d D . . . .
HW2B H 1.260(10) 0.963(14) 0.276(5) 0.14(4) Uiso 1 1 d D . . . .
HW1A H 1.524(8) 0.587(7) 0.375(9) 0.08(3) Uiso 1 1 d D . . . .
HW1B H 1.434(17) 0.761(12) 0.282(7) 0.18(6) 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
C1 O2 1.242(6) . ?
C1 O1 1.255(7) . ?
C1 C2 1.508(7) . ?
C2 C4 1.375(8) . ?
C2 C3 1.394(7) . ?
C3 F1 1.332(6) . ?
C3 C4 1.377(7) 2_676 ?
C4 F2 1.345(6) . ?
C5 O4 1.253(7) . ?
C5 O3 1.263(7) . ?
C5 C6 1.513(7) . ?
C5 Lu1 2.716(5) . ?
C12 O6 1.231(6) 2_766 ?
C12 O5 1.250(6) . ?
C12 C9 1.518(6) . ?
C9 C8B 1.372(11) . ?
C9 C10A 1.373(12) . ?
C9 C10B 1.398(12) . ?
C9 C8A 1.402(11) . ?
O1 Lu1 2.247(4) . ?
O2 Lu1 2.252(4) 2_766 ?
OW1 Lu1 2.348(4) . ?
OW1 HW1A 0.95(2) . ?
OW1 HW1B 0.96(2) . ?
OW2 Lu1 2.341(4) . ?
OW2 HW2A 0.94(2) . ?
OW2 HW2B 0.95(2) . ?
O3 Lu1 2.376(4) . ?
O4 Lu1 2.389(4) . ?
O6 Lu1 2.283(4) . ?
O5 Lu1 2.325(3) . ?
C6 C11B 1.353(11) 1_556 ?
C6 C7A 1.366(12) 1_556 ?
C6 C11A 1.397(11) 1_556 ?
C6 C7B 1.417(11) 1_556 ?
F3A C7A 1.350(11) . ?
F4A C8A 1.328(11) . ?
F5A C10A 1.348(11) . ?
F6A C11A 1.361(11) . ?
C7A C8A 1.375(12) . ?
C10A C11A 1.385(12) . ?
F3B C7B 1.333(11) . ?
F4B C8B 1.340(11) . ?
F5B C10B 1.344(11) . ?
F6B C11B 1.366(11) . ?
C7B C8B 1.372(12) . ?
C10B C11B 1.381(12) . ?

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 C1 O1 129.2(5) . . ?
O2 C1 C2 115.5(5) . . ?
O1 C1 C2 115.3(5) . . ?
C4 C2 C3 117.5(5) . . ?
C4 C2 C1 121.8(5) . . ?
C3 C2 C1 120.7(5) . . ?
F1 C3 C4 119.5(5) . 2_676 ?
F1 C3 C2 119.8(5) . . ?
C4 C3 C2 120.7(5) 2_676 . ?
F2 C4 C2 119.3(5) . . ?
F2 C4 C3 118.8(5) . 2_676 ?
C2 C4 C3 121.8(5) . 2_676 ?
O4 C5 O3 120.7(5) . . ?
O4 C5 C6 119.9(5) . . ?
O3 C5 C6 119.3(5) . . ?
O4 C5 Lu1 61.6(3) . . ?
O3 C5 Lu1 61.0(3) . . ?
C6 C5 Lu1 163.1(3) . . ?
O6 C12 O5 126.0(5) 2_766 . ?
O6 C12 C9 117.5(4) 2_766 . ?
O5 C12 C9 116.4(4) . . ?
C8B C9 C10B 116.3(7) . . ?
C10A C9 C8A 116.8(6) . . ?
C8B C9 C12 122.4(6) . . ?
C10A C9 C12 121.7(6) . . ?
C10B C9 C12 121.2(6) . . ?
C8A C9 C12 121.4(6) . . ?
C1 O1 Lu1 143.3(4) . . ?
C1 O2 Lu1 142.5(4) . 2_766 ?
Lu1 OW1 HW1A 122(5) . . ?
Lu1 OW1 HW1B 100(8) . . ?
HW1A OW1 HW1B 129(10) . . ?
Lu1 OW2 HW2A 120(5) . . ?
Lu1 OW2 HW2B 116(7) . . ?
HW2A OW2 HW2B 110(8) . . ?
C5 O3 Lu1 91.3(3) . . ?
C5 O4 Lu1 91.0(3) . . ?
C12 O6 Lu1 168.0(4) 2_766 . ?
C12 O5 Lu1 124.1(3) . . ?
O1 Lu1 O2 123.54(16) . 2_766 ?
O1 Lu1 O6 74.52(16) . . ?
O2 Lu1 O6 74.86(16) 2_766 . ?
O1 Lu1 O5 78.90(17) . . ?
O2 Lu1 O5 78.72(16) 2_766 . ?
O6 Lu1 O5 121.84(14) . . ?
O1 Lu1 OW2 75.79(15) . . ?
O2 Lu1 OW2 144.76(16) 2_766 . ?
O6 Lu1 OW2 140.15(16) . . ?
O5 Lu1 OW2 76.91(14) . . ?
O1 Lu1 OW1 144.83(16) . . ?
O2 Lu1 OW1 75.27(16) 2_766 . ?
O6 Lu1 OW1 140.34(16) . . ?
O5 Lu1 OW1 76.38(15) . . ?
OW2 Lu1 OW1 74.53(16) . . ?
O1 Lu1 O3 132.68(15) . . ?
O2 Lu1 O3 82.67(16) 2_766 . ?
O6 Lu1 O3 76.59(15) . . ?
O5 Lu1 O3 148.37(15) . . ?
OW2 Lu1 O3 105.95(15) . . ?
OW1 Lu1 O3 74.26(14) . . ?
O1 Lu1 O4 82.29(16) . . ?
O2 Lu1 O4 132.65(15) 2_766 . ?
O6 Lu1 O4 75.98(14) . . ?
O5 Lu1 O4 148.60(14) . . ?
OW2 Lu1 O4 74.23(14) . . ?
OW1 Lu1 O4 107.06(15) . . ?
O3 Lu1 O4 54.63(15) . . ?
O1 Lu1 C5 106.20(18) . . ?
O2 Lu1 C5 106.57(18) 2_766 . ?
O6 Lu1 C5 70.54(15) . . ?
O5 Lu1 C5 167.61(14) . . ?
OW2 Lu1 C5 93.22(15) . . ?
OW1 Lu1 C5 93.93(16) . . ?
O3 Lu1 C5 27.71(16) . . ?
O4 Lu1 C5 27.46(16) . . ?
C7A C6 C11A 115.6(6) 1_556 1_556 ?
C7A C6 C7B 35.3(6) 1_556 1_556 ?
C11A C6 C7B 105.2(7) 1_556 1_556 ?
C11B C6 C5 121.7(6) 1_556 . ?
C7A C6 C5 121.6(6) 1_556 . ?
C11A C6 C5 122.7(6) 1_556 . ?
C7B C6 C5 122.5(6) 1_556 . ?
F3A C7A C6 120.4(8) . 1_554 ?
F3A C7A C8A 116.0(9) . . ?
C6 C7A C8A 123.4(9) 1_554 . ?
F4A C8A C7A 119.6(9) . . ?
F4A C8A C9 119.8(8) . . ?
C7A C8A C9 120.6(9) . . ?
F5A C10A C9 119.2(8) . . ?
F5A C10A C11A 119.2(9) . . ?
C9 C10A C11A 121.6(8) . . ?
F6A C11A C10A 115.6(9) . . ?
F6A C11A C6 122.5(8) . 1_554 ?
C10A C11A C6 121.8(8) . 1_554 ?
F3B C7B C8B 117.9(9) . . ?
F4B C8B C9 118.6(8) . . ?
F4B C8B C7B 118.4(9) . . ?
C9 C8B C7B 123.1(9) . . ?
F5B C10B C11B 119.5(10) . . ?
F5B C10B C9 120.2(8) . . ?
C11B C10B C9 120.3(9) . . ?
C6 C11B F6B 121.0(8) 1_554 . ?
C6 C11B C10B 123.9(9) 1_554 . ?
F6B C11B C10B 115.0(9) . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.153

