# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SN682a
_database_code_depnum_ccdc_archive 'CCDC 2125484'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H2 F6 O7 Sc, H2 O'
_chemical_formula_sum            'C12 H4 F6 O8 Sc'
_chemical_formula_weight         435.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 'Calculated with Olex2 (Dolomanov, 2009)'
H H 0.0000 0.0000 'Calculated with Olex2 (Dolomanov, 2009)'
O O 0.0210 0.0120 'Calculated with Olex2 (Dolomanov, 2009)'
F F 0.0330 0.0200 'Calculated with Olex2 (Dolomanov, 2009)'
Sc Sc 0.3430 0.6850 'Calculated with Olex2 (Dolomanov, 2009)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   4.9401(10)
_cell_length_b                   15.610(3)
_cell_length_c                   18.580(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.47(3)
_cell_angle_gamma                90
_cell_volume                     1426.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      32.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.466
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.96260
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7447
_diffrn_reflns_av_unetI/netI     0.1452
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         38.454
_diffrn_reflns_theta_full        35.279
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             2964
_reflns_number_gt                2004
_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2964
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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
Sc1 Sc 0.04553(12) 0.34089(4) 0.26938(3) 0.0115(2) Uani 1 1 d . . . . .
F1 F -0.2114(4) 0.05396(12) 0.42588(11) 0.0212(5) Uani 1 1 d . . . . .
F2 F -0.2823(4) 0.06845(11) 0.56535(11) 0.0197(5) Uani 1 1 d . . . . .
F3 F 0.3940(4) 0.28953(11) 0.58900(10) 0.0176(5) Uani 1 1 d . . . . .
F4 F 0.4744(4) 0.26821(11) 0.45027(11) 0.0189(5) Uani 1 1 d . . . . .
F5 F 0.9018(4) 0.37934(11) 0.50301(10) 0.0162(5) Uani 1 1 d . . . . .
F6 F 0.8079(4) 0.45482(11) 0.62454(10) 0.0159(4) Uani 1 1 d . . . . .
O1 O 0.1256(5) 0.22534(14) 0.31772(13) 0.0181(6) Uani 1 1 d . . . . .
O2 O 0.2203(5) 0.08551(15) 0.32650(13) 0.0226(6) Uani 1 1 d . . . . .
O3 O 0.2030(4) 0.21208(13) 0.70817(12) 0.0145(5) Uani 1 1 d . . . . .
O4 O -0.2350(4) 0.17788(14) 0.67779(12) 0.0156(5) Uani 1 1 d . . . . .
O5 O 0.3911(5) 0.39807(14) 0.31936(13) 0.0164(5) Uani 1 1 d . . . . .
O6 O 0.8348(4) 0.38717(13) 0.35610(12) 0.0138(5) Uani 1 1 d . . . . .
O7 O -0.0659(5) 0.46141(14) 0.21885(13) 0.0176(6) Uani 1 1 d . . . . .
H7A H 0.0566 0.4907 0.1948 0.026 Uiso 1 1 d R U . . .
H7B H -0.1544 0.5002 0.2449 0.026 Uiso 1 1 d R U . . .
O8 O 0.6753(5) 0.57798(15) 0.29142(14) 0.0241(6) Uani 1 1 d . . . . .
H8A H 0.5107 0.5888 0.2665 0.036 Uiso 1 1 d R U . . .
H8B H 0.6512 0.5585 0.3361 0.036 Uiso 1 1 d R U . . .
C1 C 0.1647(7) 0.1548(2) 0.35333(19) 0.0138(8) Uani 1 1 d . . . . .
C2 C 0.1341(7) 0.16104(19) 0.43344(18) 0.0128(7) Uani 1 1 d . . . . .
C3 C -0.0548(7) 0.11110(19) 0.46657(19) 0.0148(8) Uani 1 1 d . . . . .
C4 C -0.0946(7) 0.1200(2) 0.53890(19) 0.0135(7) Uani 1 1 d . . . . .
C5 C 0.0549(7) 0.1787(2) 0.58390(18) 0.0120(7) Uani 1 1 d . . . . .
C6 C 0.2474(7) 0.2284(2) 0.55102(19) 0.0123(7) Uani 1 1 d . . . . .
C7 C 0.2851(6) 0.2187(2) 0.47877(18) 0.0114(7) Uani 1 1 d . . . . .
C8 C 0.0068(6) 0.1899(2) 0.66265(19) 0.0116(7) Uani 1 1 d . . . . .
C9 C 0.5969(7) 0.4107(2) 0.36468(18) 0.0114(7) Uani 1 1 d . . . . .
C10 C 0.5498(6) 0.4580(2) 0.43367(18) 0.0105(7) Uani 1 1 d . . . . .
C11 C 0.7034(6) 0.43963(19) 0.49934(19) 0.0127(7) Uani 1 1 d . . . . .
C12 C 0.6546(6) 0.4796(2) 0.56357(18) 0.0118(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.037(2) . ?
Sc1 O5 2.067(2) . ?
Sc1 O3 2.115(2) 4_565 ?
Sc1 O4 2.124(2) 4_665 ?
Sc1 O6 2.127(2) 1_455 ?
Sc1 O7 2.151(2) . ?
F1 C3 1.362(4) . ?
F2 C4 1.354(4) . ?
F3 C6 1.355(4) . ?
F4 C7 1.359(4) . ?
F5 C11 1.356(4) . ?
F6 C12 1.357(4) . ?
O1 C1 1.290(4) . ?
O2 C1 1.233(4) . ?
O3 C8 1.272(4) . ?
O4 C8 1.267(4) . ?
O5 C9 1.272(4) . ?
O6 C9 1.256(4) . ?
O7 H7A 0.9089 . ?
O7 H7B 0.9120 . ?
O8 H8A 0.9124 . ?
O8 H8B 0.9030 . ?
C1 C2 1.514(5) . ?
C2 C7 1.399(4) . ?
C2 C3 1.402(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.403(5) . ?
C5 C6 1.411(5) . ?
C5 C8 1.515(5) . ?
C6 C7 1.381(5) . ?
C9 C10 1.517(5) . ?
C10 C11 1.404(5) . ?
C10 C12 1.408(4) 3_666 ?
C11 C12 1.388(5) . ?

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 Sc1 O5 93.83(10) . . ?
O1 Sc1 O3 90.16(9) . 4_565 ?
O5 Sc1 O3 174.10(10) . 4_565 ?
O1 Sc1 O4 97.97(9) . 4_665 ?
O5 Sc1 O4 87.52(10) . 4_665 ?
O3 Sc1 O4 87.62(9) 4_565 4_665 ?
O1 Sc1 O6 93.17(9) . 1_455 ?
O5 Sc1 O6 87.47(9) . 1_455 ?
O3 Sc1 O6 96.66(9) 4_565 1_455 ?
O4 Sc1 O6 168.07(8) 4_665 1_455 ?
O1 Sc1 O7 176.37(10) . . ?
O5 Sc1 O7 89.11(9) . . ?
O3 Sc1 O7 87.07(9) 4_565 . ?
O4 Sc1 O7 84.25(9) 4_665 . ?
O6 Sc1 O7 84.85(9) 1_455 . ?
C1 O1 Sc1 174.6(2) . . ?
C8 O3 Sc1 140.4(2) . 4_666 ?
C8 O4 Sc1 139.7(2) . 4_566 ?
C9 O5 Sc1 159.7(2) . . ?
C9 O6 Sc1 136.7(2) . 1_655 ?
Sc1 O7 H7A 120.0 . . ?
Sc1 O7 H7B 117.7 . . ?
H7A O7 H7B 107.6 . . ?
H8A O8 H8B 109.9 . . ?
O2 C1 O1 124.7(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 115.2(3) . . ?
C7 C2 C3 115.6(3) . . ?
C7 C2 C1 122.4(3) . . ?
C3 C2 C1 121.9(3) . . ?
F1 C3 C4 118.6(3) . . ?
F1 C3 C2 119.2(3) . . ?
C4 C3 C2 122.2(3) . . ?
F2 C4 C3 117.3(3) . . ?
F2 C4 C5 120.8(3) . . ?
C3 C4 C5 121.9(3) . . ?
C4 C5 C6 116.1(3) . . ?
C4 C5 C8 121.9(3) . . ?
C6 C5 C8 122.0(3) . . ?
F3 C6 C7 117.9(3) . . ?
F3 C6 C5 120.7(3) . . ?
C7 C6 C5 121.3(3) . . ?
F4 C7 C6 118.6(3) . . ?
F4 C7 C2 118.6(3) . . ?
C6 C7 C2 122.8(3) . . ?
O4 C8 O3 124.6(3) . . ?
O4 C8 C5 115.8(3) . . ?
O3 C8 C5 119.6(3) . . ?
O6 C9 O5 124.7(3) . . ?
O6 C9 C10 118.1(3) . . ?
O5 C9 C10 117.2(3) . . ?
C11 C10 C12 116.1(3) . 3_666 ?
C11 C10 C9 121.4(3) . . ?
C12 C10 C9 122.5(3) 3_666 . ?
F5 C11 C12 116.9(3) . . ?
F5 C11 C10 120.9(3) . . ?
C12 C11 C10 122.1(3) . . ?
F6 C12 C11 117.5(3) . . ?
F6 C12 C10 120.8(3) . 3_666 ?
C11 C12 C10 121.8(3) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 124.4(3) . . . . ?
O1 C1 C2 C7 -56.3(4) . . . . ?
O2 C1 C2 C3 -57.7(5) . . . . ?
O1 C1 C2 C3 121.5(3) . . . . ?
C7 C2 C3 F1 179.4(3) . . . . ?
C1 C2 C3 F1 1.4(5) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C4 -176.2(3) . . . . ?
F1 C3 C4 F2 2.3(4) . . . . ?
C2 C3 C4 F2 180.0(3) . . . . ?
F1 C3 C4 C5 -178.7(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
F2 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
F2 C4 C5 C8 -2.4(5) . . . . ?
C3 C4 C5 C8 178.6(3) . . . . ?
C4 C5 C6 F3 177.2(3) . . . . ?
C8 C5 C6 F3 -1.2(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C8 C5 C6 C7 -178.7(3) . . . . ?
F3 C6 C7 F4 2.7(4) . . . . ?
C5 C6 C7 F4 -179.7(3) . . . . ?
F3 C6 C7 C2 -176.4(3) . . . . ?
C5 C6 C7 C2 1.2(5) . . . . ?
C3 C2 C7 F4 179.1(3) . . . . ?
C1 C2 C7 F4 -3.0(5) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C1 C2 C7 C6 176.1(3) . . . . ?
Sc1 O4 C8 O3 -15.7(5) 4_566 . . . ?
Sc1 O4 C8 C5 166.1(2) 4_566 . . . ?
Sc1 O3 C8 O4 101.9(4) 4_666 . . . ?
Sc1 O3 C8 C5 -79.9(4) 4_666 . . . ?
C4 C5 C8 O4 -31.9(4) . . . . ?
C6 C5 C8 O4 146.4(3) . . . . ?
C4 C5 C8 O3 149.8(3) . . . . ?
C6 C5 C8 O3 -32.0(5) . . . . ?
Sc1 O6 C9 O5 13.0(5) 1_655 . . . ?
Sc1 O6 C9 C10 -166.7(2) 1_655 . . . ?
Sc1 O5 C9 O6 95.2(7) . . . . ?
Sc1 O5 C9 C10 -85.2(7) . . . . ?
O6 C9 C10 C11 -33.3(4) . . . . ?
O5 C9 C10 C11 147.1(3) . . . . ?
O6 C9 C10 C12 148.9(3) . . . 3_666 ?
O5 C9 C10 C12 -30.7(4) . . . 3_666 ?
C12 C10 C11 F5 178.7(3) 3_666 . . . ?
C9 C10 C11 F5 0.8(5) . . . . ?
C12 C10 C11 C12 0.9(5) 3_666 . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
F5 C11 C12 F6 -0.3(4) . . . . ?
C10 C11 C12 F6 177.5(3) . . . . ?
F5 C11 C12 C10 -178.8(3) . . . 3_666 ?
C10 C11 C12 C10 -1.0(5) . . . 3_666 ?

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
O7 H7A O2 0.91 1.91 2.766(3) 156.4 2
O7 H7B O8 0.91 1.75 2.663(3) 177.3 1_455
O8 H8A O2 0.91 1.98 2.796(4) 148.3 2
O8 H8B F6 0.90 2.46 3.018(3) 120.5 3_666

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.120

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_sn995
_database_code_depnum_ccdc_archive 'CCDC 2125486'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 F6 O11 Sc'
_chemical_formula_weight         489.16

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   4.79757(17)
_cell_length_b                   10.0870(4)
_cell_length_c                   18.1374(7)
_cell_angle_alpha                80.387(3)
_cell_angle_beta                 84.542(3)
_cell_angle_gamma                88.510(3)
_cell_volume                     861.43(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2355
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.74

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            6789
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3767
_reflns_number_gt                3212
_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0318P)²+0.4639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3767
_refine_ls_number_parameters     301
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_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
Sc1 Sc 0.72826(7) 0.29369(3) 0.75744(2) 0.01071(10) Uani 1 1 d . . . . .
F11 F 1.3909(2) 0.18809(11) 0.99992(6) 0.0188(3) Uani 1 1 d . . . . .
F12 F 1.1868(2) 0.05307(11) 1.12802(6) 0.0186(2) Uani 1 1 d . . . . .
F21 F 0.9502(2) 0.36585(11) 0.94674(7) 0.0206(3) Uani 1 1 d . . . . .
F22 F 0.8021(2) 0.32410(11) 1.09124(7) 0.0225(3) Uani 1 1 d . . . . .
F31 F 0.1337(3) 0.29454(12) 0.52290(7) 0.0266(3) Uani 1 1 d . . . . .
F32 F 0.3558(2) 0.38046(11) 0.38637(7) 0.0220(3) Uani 1 1 d . . . . .
O1M O 0.6365(3) 0.13365(14) 0.70313(9) 0.0220(3) Uani 1 1 d D . . . .
H11M H 0.697(5) 0.115(2) 0.6603(7) 0.026 Uiso 1 1 d D U . . .
H12M H 0.551(4) 0.0642(15) 0.7274(10) 0.026 Uiso 1 1 d D U . . .
O11 O 1.0470(3) 0.18674(13) 0.80740(8) 0.0154(3) Uani 1 1 d . . . . .
O12 O 1.4624(3) 0.19698(13) 0.84975(8) 0.0156(3) Uani 1 1 d . . . . .
O21 O 0.7783(3) 0.45070(13) 0.81058(8) 0.0173(3) Uani 1 1 d . . . . .
O22 O 0.6438(4) 0.66332(14) 0.80250(9) 0.0312(4) Uani 1 1 d . . . . .
O31 O 0.4029(3) 0.40234(13) 0.70540(8) 0.0158(3) Uani 1 1 d . . . . .
O32 O 0.0005(3) 0.36733(13) 0.66044(7) 0.0152(3) Uani 1 1 d . . . . .
C11 C 1.2143(4) 0.15913(17) 0.85690(11) 0.0127(4) Uani 1 1 d . . . . .
C12 C 1.1085(4) 0.07523(17) 0.93009(11) 0.0117(4) Uani 1 1 d . . . . .
C13 C 1.1993(4) 0.09458(17) 0.99795(11) 0.0122(4) Uani 1 1 d . . . . .
C14 C 1.0931(4) 0.02306(18) 1.06574(11) 0.0130(4) Uani 1 1 d . . . . .
C21 C 0.6710(4) 0.55032(19) 0.83824(11) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.5817(4) 0.52367(18) 0.92133(11) 0.0147(4) Uani 1 1 d . . . . .
C23 C 0.7237(4) 0.43303(17) 0.97126(11) 0.0145(4) Uani 1 1 d . . . . .
C24 C 0.6455(4) 0.41030(18) 1.04730(11) 0.0153(4) Uani 1 1 d . . . . .
C31 C 0.2506(4) 0.40347(17) 0.65274(11) 0.0124(4) Uani 1 1 d . . . . .
C32 C 0.3778(4) 0.45332(18) 0.57412(11) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.3115(4) 0.39749(19) 0.51324(11) 0.0162(4) Uani 1 1 d . . . . .
C34 C 0.4287(4) 0.44233(19) 0.44129(11) 0.0152(4) Uani 1 1 d . . . . .
O1W O 0.3759(3) -0.07998(14) 0.77842(10) 0.0266(4) Uani 1 1 d D . . . .
H11W H 0.255(4) -0.117(2) 0.7562(13) 0.032 Uiso 1 1 d D U . . .
H12W H 0.488(4) -0.1435(17) 0.7959(13) 0.032 Uiso 1 1 d D U . . .
O2W O 0.7613(3) 0.03920(15) 0.57638(9) 0.0261(3) Uani 1 1 d D . . . .
H21W H 0.922(3) -0.002(2) 0.5789(12) 0.031 Uiso 1 1 d D U . . .
H22W H 0.756(4) 0.078(2) 0.5303(7) 0.031 Uiso 1 1 d D U . . .
O3W O 0.7399(3) 0.10806(16) 0.42321(9) 0.0302(4) Uani 1 1 d D . . . .
H31W H 0.587(3) 0.069(2) 0.4185(13) 0.036 Uiso 1 1 d D U . . .
H32W H 0.772(5) 0.1708(19) 0.3853(10) 0.036 Uiso 1 1 d D U . . .
O4W O 0.8628(3) 0.28905(17) 0.29567(10) 0.0365(4) Uani 1 1 d D . . . .
H41W H 0.741(3) 0.343(2) 0.2749(14) 0.044 Uiso 1 1 d D U . . .
H42W H 1.022(3) 0.305(2) 0.2701(13) 0.044 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1M 2.1026(14) . yes
Sc1 O11 2.0431(13) . yes
Sc1 O12 2.1199(13) 1_455 yes
Sc1 O21 2.0171(13) . yes
Sc1 O31 2.0916(13) . yes
Sc1 O32 2.1282(13) 1_655 yes
F11 C13 1.3411(19) . ?
F12 C14 1.337(2) . ?
F21 C23 1.344(2) . ?
F22 C24 1.343(2) . ?
F31 C33 1.339(2) . ?
F32 C34 1.338(2) . ?
O1M H11M 0.850(9) . ?
O1M H12M 0.855(9) . ?
O11 C11 1.253(2) . ?
O12 C11 1.248(2) . ?
O21 C21 1.272(2) . ?
O22 C21 1.224(2) . ?
O31 C31 1.255(2) . ?
O32 C31 1.251(2) . ?
C11 C12 1.502(3) . ?
C12 C13 1.389(3) . ?
C12 C14 1.391(2) 2_757 ?
C13 C14 1.377(3) . ?
C21 C22 1.508(3) . ?
C22 C23 1.389(3) . ?
C22 C24 1.388(3) 2_667 ?
C23 C24 1.377(3) . ?
C31 C32 1.507(3) . ?
C32 C33 1.386(3) . ?
C32 C34 1.397(3) 2_666 ?
C33 C34 1.378(3) . ?
O1W H11W 0.861(9) . ?
O1W H12W 0.865(9) . ?
O2W H21W 0.865(9) . ?
O2W H22W 0.866(9) . ?
O3W H31W 0.857(9) . ?
O3W H32W 0.859(9) . ?
O4W H41W 0.856(9) . ?
O4W H42W 0.861(10) . ?

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
O1M Sc1 O12 86.01(6) . 1_455 yes
O1M Sc1 O32 87.45(5) . 1_655 yes
O11 Sc1 O1M 91.65(6) . . yes
O11 Sc1 O12 86.02(5) . 1_455 yes
O11 Sc1 O31 179.46(6) . . yes
O11 Sc1 O32 91.58(5) . 1_655 yes
O12 Sc1 O32 172.96(5) 1_455 1_655 yes
O21 Sc1 O1M 174.76(6) . . yes
O21 Sc1 O11 92.57(5) . . yes
O21 Sc1 O12 91.20(5) . 1_455 yes
O21 Sc1 O31 87.89(5) . . yes
O21 Sc1 O32 95.52(5) . 1_655 yes
O31 Sc1 O1M 87.90(6) . . yes
O31 Sc1 O12 94.26(5) . 1_455 yes
O31 Sc1 O32 88.10(5) . 1_655 yes
Sc1 O1M H11M 130.8(14) . . ?
Sc1 O1M H12M 120.7(14) . . ?
H11M O1M H12M 107.3(14) . . ?
C11 O11 Sc1 154.14(13) . . ?
C11 O12 Sc1 133.39(13) . 1_655 ?
C21 O21 Sc1 148.79(13) . . ?
C31 O31 Sc1 141.84(12) . . ?
C31 O32 Sc1 131.83(13) . 1_455 ?
O11 C11 C12 117.74(16) . . ?
O12 C11 O11 124.56(17) . . ?
O12 C11 C12 117.70(17) . . ?
C13 C12 C11 121.85(16) . . ?
C13 C12 C14 116.07(17) . 2_757 ?
C14 C12 C11 122.05(17) 2_757 . ?
F11 C13 C12 120.58(16) . . ?
F11 C13 C14 117.05(16) . . ?
C14 C13 C12 122.34(16) . . ?
F12 C14 C12 120.80(17) . 2_757 ?
F12 C14 C13 117.60(15) . . ?
C13 C14 C12 121.58(17) . 2_757 ?
O21 C21 C22 115.79(17) . . ?
O22 C21 O21 124.45(19) . . ?
O22 C21 C22 119.73(17) . . ?
C23 C22 C21 122.14(17) . . ?
C24 C22 C21 121.96(18) 2_667 . ?
C24 C22 C23 115.89(18) 2_667 . ?
F21 C23 C22 120.55(17) . . ?
F21 C23 C24 117.21(17) . . ?
C24 C23 C22 122.22(17) . . ?
F22 C24 C22 120.39(18) . 2_667 ?
F22 C24 C23 117.70(17) . . ?
C23 C24 C22 121.89(18) . 2_667 ?
O31 C31 C32 117.50(16) . . ?
O32 C31 O31 125.12(18) . . ?
O32 C31 C32 117.37(17) . . ?
C33 C32 C31 121.93(16) . . ?
C33 C32 C34 116.32(18) . 2_666 ?
C34 C32 C31 121.74(17) 2_666 . ?
F31 C33 C32 120.53(17) . . ?
F31 C33 C34 117.37(17) . . ?
C34 C33 C32 122.09(17) . . ?
F32 C34 C32 120.64(17) . 2_666 ?
F32 C34 C33 117.76(16) . . ?
C33 C34 C32 121.59(17) . 2_666 ?
H11W O1W H12W 106.4(13) . . ?
H21W O2W H22W 106.5(14) . . ?
H31W O3W H32W 108.5(14) . . ?
H41W O4W H42W 108.2(15) . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_sn789
_database_code_depnum_ccdc_archive 'CCDC 2125487'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT930_sn789               
;
PROBLEM: FCF-based   Twin Law ( 0 0 1)         Est.d BASF       0.15 Check
RESPONSE: A pseudo merohedral twinning was found with the twinning law of {-1 0 0; 0 -1 0 ; 0 0 1} and relative component weights of 0.279(5)/0.721(5).
;
# Added during the CSD deposition process: Wednesday 01 December 2021 09:47 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H3 F4 O6 Sc'
_chemical_formula_weight         316.06

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   6.4029(11)
_cell_length_b                   7.5702(12)
_cell_length_c                   19.555(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.416(12)
_cell_angle_gamma                90
_cell_volume                     947.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1224
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      27.79

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            4294
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1842
_reflns_number_gt                1571
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;Refined as a 2-component twin.
 Twin low: -1 0 0  0 -1 0  0 0 1,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)+(0.1709P)²+3.5215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1842
_refine_ls_number_parameters     182
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2582
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.211
_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
Sc1 Sc 0.5022(2) 0.40014(18) 0.24604(6) 0.0125(5) Uani 1 1 d . U . . .
O1 O 0.5407(9) 0.6447(7) 0.2911(3) 0.0143(12) Uani 1 1 d D U . . .
H1 H 0.646(10) 0.649(13) 0.317(4) 0.017 Uiso 1 1 d D U . . .
O2 O 0.1956(10) 0.3699(8) 0.2836(3) 0.0177(13) Uani 1 1 d D . . . .
H21 H 0.140(12) 0.300(9) 0.255(4) 0.021 Uiso 1 1 d D U . . .
H22 H 0.124(11) 0.464(6) 0.286(5) 0.021 Uiso 1 1 d D U . . .
O11 O 0.6308(9) 0.3005(8) 0.3363(3) 0.0193(13) Uani 1 1 d . U . . .
O12 O 0.6292(9) 0.0095(7) 0.3433(3) 0.0201(13) Uani 1 1 d . U . . .
O13 O 0.7877(9) 0.0977(8) 0.6991(3) 0.0162(12) Uani 1 1 d . . . . .
O14 O 1.0018(11) 0.3190(7) 0.6771(3) 0.0198(13) Uani 1 1 d . . . . .
C11 C 0.6528(13) 0.1608(10) 0.3686(4) 0.0127(16) Uani 1 1 d . U . . .
C12 C 0.7071(13) 0.1731(9) 0.4435(4) 0.0123(16) Uani 1 1 d . . . . .
C13 C 0.7372(12) 0.0227(10) 0.4837(4) 0.0136(17) Uani 1 1 d . . . . .
C14 C 0.7870(14) 0.0349(11) 0.5523(4) 0.0144(16) Uani 1 1 d . . . . .
C15 C 0.8121(13) 0.1957(11) 0.5847(4) 0.0139(16) Uani 1 1 d . . . . .
C16 C 0.7850(14) 0.3450(10) 0.5447(4) 0.0159(17) Uani 1 1 d . . . . .
C17 C 0.7284(13) 0.3349(10) 0.4769(4) 0.0134(17) Uani 1 1 d . . . . .
C18 C 0.8741(13) 0.2063(10) 0.6593(4) 0.0143(16) Uani 1 1 d . . . . .
F11 F 0.7170(8) -0.1400(6) 0.4578(2) 0.0157(11) Uani 1 1 d . U . . .
F12 F 0.8115(8) -0.1165(6) 0.5864(2) 0.0184(11) Uani 1 1 d . U . . .
F13 F 0.8027(9) 0.5050(6) 0.5720(2) 0.0220(12) Uani 1 1 d . U . . .
F14 F 0.7015(9) 0.4857(6) 0.4443(2) 0.0232(12) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.064(6) . yes
Sc1 O1 2.083(6) 2_645 yes
Sc1 O2 2.114(7) . yes
Sc1 O11 2.083(6) . yes
Sc1 O12 2.103(6) 2_655 yes
Sc1 O13 2.051(6) 4_565 yes
O1 H1 0.84(2) . ?
O2 H21 0.85(2) . ?
O2 H22 0.85(2) . ?
O11 C11 1.239(10) . ?
O12 C11 1.256(10) . ?
O13 C18 1.263(10) . ?
O14 C18 1.230(10) . ?
C11 C12 1.506(11) . ?
C12 C13 1.395(10) . ?
C12 C17 1.394(11) . ?
C13 C14 1.381(11) . ?
C13 F11 1.337(9) . ?
C14 C15 1.380(12) . ?
C14 F12 1.335(9) . ?
C15 C16 1.385(11) . ?
C15 C18 1.511(10) . ?
C16 C17 1.374(12) . ?
C16 F13 1.329(9) . ?
C17 F14 1.318(9) . ?

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 Sc1 O1 175.11(13) . 2_645 yes
O1 Sc1 O2 84.3(2) 2_645 . yes
O1 Sc1 O2 93.3(2) . . yes
O1 Sc1 O11 85.3(2) . . yes
O1 Sc1 O11 90.5(2) 2_645 . yes
O1 Sc1 O12 91.4(2) 2_645 2_655 yes
O1 Sc1 O12 92.7(2) . 2_655 yes
O11 Sc1 O2 91.6(2) . . yes
O11 Sc1 O12 177.9(2) . 2_655 yes
O12 Sc1 O2 88.0(2) 2_655 . yes
O13 Sc1 O1 88.1(2) 4_565 2_645 yes
O13 Sc1 O1 94.6(2) 4_565 . yes
O13 Sc1 O2 171.6(2) 4_565 . yes
O13 Sc1 O11 92.0(2) 4_565 . yes
O13 Sc1 O12 88.7(2) 4_565 2_655 yes
Sc1 O1 Sc1 132.0(3) . 2_655 yes
Sc1 O1 H1 106(7) 2_655 . ?
Sc1 O1 H1 113(7) . . ?
Sc1 O2 H21 103(6) . . ?
Sc1 O2 H22 115(6) . . ?
H21 O2 H22 110(3) . . ?
C11 O11 Sc1 141.5(5) . . ?
C11 O12 Sc1 137.1(5) . 2_645 ?
C18 O13 Sc1 131.8(5) . 4_566 ?
O11 C11 O12 124.4(7) . . ?
O11 C11 C12 117.8(7) . . ?
O12 C11 C12 117.8(7) . . ?
C13 C12 C11 121.8(7) . . ?
C17 C12 C11 122.1(7) . . ?
C17 C12 C13 116.1(7) . . ?
C14 C13 C12 121.5(8) . . ?
F11 C13 C12 121.8(7) . . ?
F11 C13 C14 116.7(7) . . ?
C15 C14 C13 122.0(7) . . ?
F12 C14 C13 117.0(7) . . ?
F12 C14 C15 121.0(7) . . ?
C14 C15 C16 116.6(7) . . ?
C14 C15 C18 121.2(7) . . ?
C16 C15 C18 122.2(7) . . ?
C17 C16 C15 122.0(7) . . ?
F13 C16 C15 120.5(7) . . ?
F13 C16 C17 117.4(7) . . ?
C16 C17 C12 121.7(7) . . ?
F14 C17 C12 121.5(7) . . ?
F14 C17 C16 116.8(7) . . ?
O13 C18 C15 116.6(7) . . ?
O14 C18 O13 124.8(7) . . ?
O14 C18 C15 118.7(7) . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.162




####################################################################### 
# 
# 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_sn1002
_database_code_depnum_ccdc_archive 'CCDC 2125490'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_sn1002              
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From O7W            -4.47 eA-3
RESPONSE: Unfortunately, compound 7 crystallizes as twinned plates. The data given for 7 are the best we could achieve. However, the structure of the metal-organic framework including the local coordination geometry of Zn(II) cations, the conformation of the organic ligand as well as the connectivity and topology of the coordination network are reliably determined.
;
_vrf_PLAT976_sn1002              
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From O7W            -4.47 eA-3
RESPONSE: Unfortunately, compound 7 crystallizes as twinned plates. The data given for 7 are the best we could achieve. However, the structure of the metal-organic framework including the local coordination geometry of Zn(II) cations, the conformation of the organic ligand as well as the connectivity and topology of the coordination network are reliably determined.
;
_vrf_PLAT043_sn1002              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      34.28 Check
RESPONSE: Hydrogen atoms of water molecules were not localized.
;
_vrf_PLAT973_sn1002              
;
PROBLEM: Check Calcd Positive Resid. Density on       Cs1       1.81 eA-3
RESPONSE: Unfortunately, compound 7 crystallizes as twinned plates. The data given for 7 are the best we could achieve. However, the structure of the metal-organic framework including the local coordination geometry of Zn(II) cations, the conformation of the organic ligand as well as the connectivity and topology of the coordination network are reliably determined.
;
_vrf_PLAT974_sn1002              
;
PROBLEM: Check Calcd Negative Resid. Density on       Cs2      -1.58 eA-3
RESPONSE: Unfortunately, compound 7 crystallizes as twinned plates. The data given for 7 are the best we could achieve. However, the structure of the metal-organic framework including the local coordination geometry of Zn(II) cations, the conformation of the organic ligand as well as the connectivity and topology of the coordination network are reliably determined.
;
# Added during the CSD deposition process: Wednesday 01 December 2021 09:47 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H17 Cs F8 O16.50 Sc'
_chemical_formula_weight         803.17

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 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.
;

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

_cell_length_a                   11.7838(3)
_cell_length_b                   47.9476(14)
_cell_length_c                   9.0077(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5089.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7208
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.58

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.836
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            8096
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             4659
_reflns_number_gt                4341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.837
_reflns_Friedel_fraction_full    0.857

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+53.5100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4659
_refine_ls_number_parameters     417
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.090
_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
Sc1 Sc 0.7508(3) 0.500000 0.500000 0.0194(6) Uani 1 2 d S T P . .
Sc2 Sc 0.500000 0.25236(4) 0.750000 0.0155(5) Uani 1 2 d S T P . .
O11M O 0.6254(9) 0.50805(19) 0.3280(11) 0.042(2) Uani 1 1 d . U . . .
O12M O 0.8756(9) 0.51074(19) 0.6686(11) 0.043(2) Uani 1 1 d . U . . .
O21M O 0.3939(6) 0.24293(14) 0.5636(8) 0.0172(15) Uani 1 1 d . . . . .
O22M O 0.6395(6) 0.26209(14) 0.6037(8) 0.0159(14) Uani 1 1 d . . . . .
O11 O 0.6803(6) 0.45760(15) 0.4284(9) 0.0223(16) Uani 1 1 d . . . . .
O12 O 0.8193(7) 0.45835(16) 0.5834(9) 0.0283(19) Uani 1 1 d . . . . .
O13 O 0.6664(6) 0.31290(15) 0.5113(9) 0.0203(16) Uani 1 1 d . . . . .
O14 O 0.8553(7) 0.31078(16) 0.5182(10) 0.0256(18) Uani 1 1 d . . . . .
C11 C 0.7517(11) 0.4456(3) 0.510(2) 0.030(3) Uani 1 1 d . U . . .
C12 C 0.7559(10) 0.4136(2) 0.5098(11) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.8069(10) 0.3990(2) 0.6213(12) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.8101(9) 0.3706(2) 0.6209(12) 0.024(2) Uani 1 1 d . U . . .
C15 C 0.7648(9) 0.3548(2) 0.5083(12) 0.017(2) Uani 1 1 d . . . . .
C16 C 0.7153(8) 0.3694(2) 0.3943(12) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.7092(9) 0.3978(2) 0.3954(12) 0.022(2) Uani 1 1 d . . . . .
C18 C 0.7615(9) 0.3230(2) 0.5128(10) 0.016(2) Uani 1 1 d . U . . .
F11 F 0.8522(7) 0.41192(13) 0.7351(11) 0.0437(19) Uani 1 1 d . U . . .
F12 F 0.8590(7) 0.35724(13) 0.7354(11) 0.046(2) Uani 1 1 d . U . . .
F13 F 0.6672(7) 0.35547(14) 0.2823(7) 0.039(2) Uani 1 1 d . . . . .
F14 F 0.6594(7) 0.41007(13) 0.2792(7) 0.0353(19) Uani 1 1 d . . . . .
O21 O 0.4326(6) 0.29438(14) 0.6660(9) 0.0214(16) Uani 1 1 d . . . . .
O22 O 0.5955(7) 0.44067(13) 0.7659(14) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.500000 0.3078(2) 0.750000 0.011(2) Uani 1 2 d S TU P . .
C22 C 0.500000 0.3390(3) 0.750000 0.016(2) Uani 1 2 d S TU P . .
C23 C 0.5409(9) 0.3542(2) 0.8687(13) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.5420(10) 0.3830(2) 0.8663(13) 0.026(3) Uani 1 1 d . . . . .
C25 C 0.500000 0.3978(3) 0.750000 0.023(3) Uani 1 2 d S T P . .
C26 C 0.500000 0.4296(3) 0.750000 0.025(3) Uani 1 2 d S T P . .
F21 F 0.5798(6) 0.34129(12) 0.9917(8) 0.0302(16) Uani 1 1 d . . . . .
F22 F 0.5789(7) 0.39595(13) 0.9903(8) 0.0369(18) Uani 1 1 d . . . . .
O31 O 0.4262(6) 0.21056(14) 0.8218(9) 0.0226(16) Uani 1 1 d . U . . .
O32 O 0.4038(7) 0.06349(13) 0.7525(17) 0.0381(19) Uani 1 1 d . . . . .
C31 C 0.500000 0.1968(3) 0.750000 0.015(3) Uani 1 2 d S TU P . .
C32 C 0.500000 0.1658(3) 0.750000 0.021(3) Uani 1 2 d S T P . .
C33 C 0.5552(10) 0.1507(2) 0.6425(13) 0.024(2) Uani 1 1 d . . . . .
C34 C 0.5576(11) 0.1217(2) 0.6439(14) 0.030(3) Uani 1 1 d . . . . .
C35 C 0.500000 0.1068(3) 0.750000 0.026(3) Uani 1 2 d S T P . .
C36 C 0.500000 0.0748(3) 0.750000 0.028(3) Uani 1 2 d S T P . .
F31 F 0.6115(6) 0.16328(13) 0.5294(8) 0.0329(17) Uani 1 1 d . U . . .
F32 F 0.6113(7) 0.10880(14) 0.5333(9) 0.0387(18) Uani 1 1 d . U . . .
Cs1 Cs 0.500000 0.29878(2) 0.250000 0.0179(3) Uani 1 2 d S T P . .
Cs2 Cs 0.74844(13) 0.45097(4) 1.0156(2) 0.0341(5) Uani 0.5 1 d . . P . .
O1W O 0.6414(7) 0.24302(15) 0.3171(8) 0.0186(15) Uani 1 1 d . . . . .
O2W O 0.2907(6) 0.28848(13) 0.4335(8) 0.0174(15) Uani 1 1 d . . . . .
O3W O 0.5359(15) 0.4597(3) 0.195(2) 0.042(5) Uani 0.5 1 d . . P . .
O4W O 0.9521(15) 0.4629(4) 0.828(2) 0.043(5) Uani 0.5 1 d . . P A 1
O5W O 0.8902(19) 0.4927(5) 0.923(2) 0.054(6) Uani 0.5 1 d . . P A 2
O6W O 0.6111(17) 0.4929(5) 1.057(2) 0.049(5) Uani 0.5 1 d . . P A .
O7W O 0.9558(19) 0.3033(5) 0.735(3) 0.068(6) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O11M 2.175(9) . ?
Sc1 O11M 2.175(9) 4_566 ?
Sc1 O12M 2.177(10) . ?
Sc1 O12M 2.177(10) 4_566 ?
Sc1 O11 2.289(7) . ?
Sc1 O11 2.289(7) 4_566 ?
Sc1 O12 2.281(7) . ?
Sc1 O12 2.281(7) 4_566 ?
Sc1 C11 2.611(15) . ?
Sc1 C11 2.611(15) 4_566 ?
Sc2 O21M 2.142(7) . ?
Sc2 O21M 2.142(7) 3_656 ?
Sc2 O22M 2.158(7) . ?
Sc2 O22M 2.158(7) 3_656 ?
Sc2 O21 2.294(7) . ?
Sc2 O21 2.294(7) 3_656 ?
Sc2 C21 2.659(12) . ?
Sc2 O31 2.278(7) . ?
Sc2 O31 2.278(7) 3_656 ?
Sc2 C31 2.663(13) . ?
O12M Cs2 3.702(10) 4_567 ?
O11 C11 1.259(17) . ?
O12 C11 1.200(17) . ?
O13 C18 1.221(13) . ?
O13 Cs1 3.137(8) . ?
O14 C18 1.251(13) . ?
C11 C12 1.537(17) . ?
C12 C13 1.364(15) . ?
C12 C17 1.390(15) . ?
C13 C14 1.360(15) . ?
C13 F11 1.312(13) . ?
C14 C15 1.375(15) . ?
C14 F12 1.344(13) . ?
C15 C16 1.374(15) . ?
C15 C18 1.526(13) . ?
C16 C17 1.365(15) . ?
C16 F13 1.337(12) . ?
C17 F14 1.336(12) . ?
F11 Cs2 3.374(9) . ?
F13 Cs1 3.370(6) . ?
F14 Cs2 3.253(7) 1_554 ?
O21 C21 1.272(10) . ?
O22 C26 1.252(9) . ?
O22 Cs2 2.925(11) . ?
C21 C22 1.495(16) . ?
C22 C23 1.382(13) . ?
C22 C23 1.382(13) 3_656 ?
C23 C24 1.379(14) . ?
C23 F21 1.350(13) . ?
C24 C25 1.359(13) . ?
C24 F22 1.351(13) . ?
C25 C26 1.524(17) . ?
C26 Cs2 3.918(4) . ?
C26 Cs2 3.918(4) 3_656 ?
F21 Cs1 3.233(7) 1_556 ?
F22 Cs2 3.317(7) . ?
O31 C31 1.269(10) . ?
O32 C36 1.258(10) . ?
O32 Cs2 2.863(13) 8_457 ?
C31 C32 1.489(17) . ?
C32 C33 1.373(14) . ?
C32 C33 1.373(14) 3_656 ?
C33 C34 1.390(15) . ?
C33 F31 1.358(14) . ?
C34 C35 1.372(15) . ?
C34 F32 1.332(14) . ?
C35 C36 1.533(18) . ?
C36 Cs2 3.844(5) 6_654 ?
C36 Cs2 3.844(5) 8_457 ?
F32 Cs2 3.312(7) 6_654 ?
Cs1 O1W 3.208(7) . ?
Cs1 O1W 3.208(7) 3_655 ?
Cs1 O2W 3.010(7) . ?
Cs1 O2W 3.010(7) 3_655 ?
Cs2 O3W 3.008(19) 1_556 ?
Cs2 O4W 2.99(2) . ?
Cs2 O5W 2.74(2) . ?
Cs2 O5W 3.23(2) 4_567 ?
Cs2 O6W 2.61(2) . ?
Cs2 O6W 3.21(2) 4_567 ?
O3W O3W 1.31(4) 3_655 ?
O4W O4W 1.80(4) 3_756 ?
O5W O5W 1.56(4) 4_567 ?
O6W O6W 1.23(4) 4_567 ?
O7W O7W 1.08(5) 3_756 ?

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
O11M Sc1 O11M 94.4(6) . 4_566 ?
O11M Sc1 O12M 90.2(4) . 4_566 ?
O11M Sc1 O12M 90.2(4) 4_566 . ?
O11M Sc1 O12M 156.1(3) . . ?
O11M Sc1 O12M 156.1(3) 4_566 4_566 ?
O11M Sc1 O11 73.2(3) . . ?
O11M Sc1 O11 73.2(3) 4_566 4_566 ?
O11M Sc1 O11 78.3(3) . 4_566 ?
O11M Sc1 O11 78.3(3) 4_566 . ?
O11M Sc1 O12 81.4(3) . 4_566 ?
O11M Sc1 O12 81.4(3) 4_566 . ?
O11M Sc1 O12 129.1(3) . . ?
O11M Sc1 O12 129.1(3) 4_566 4_566 ?
O11M Sc1 C11 78.5(4) . 4_566 ?
O11M Sc1 C11 78.5(4) 4_566 . ?
O11M Sc1 C11 101.9(4) . . ?
O11M Sc1 C11 101.9(4) 4_566 4_566 ?
O12M Sc1 O12M 94.9(6) 4_566 . ?
O12M Sc1 O11 80.7(3) . 4_566 ?
O12M Sc1 O11 80.7(3) 4_566 . ?
O12M Sc1 O11 130.7(3) . . ?
O12M Sc1 O11 130.7(3) 4_566 4_566 ?
O12M Sc1 O12 74.8(3) . . ?
O12M Sc1 O12 74.8(3) 4_566 4_566 ?
O12M Sc1 O12 77.5(4) . 4_566 ?
O12M Sc1 O12 77.5(4) 4_566 . ?
O12M Sc1 C11 77.6(4) . 4_566 ?
O12M Sc1 C11 77.6(4) 4_566 . ?
O12M Sc1 C11 102.1(4) . . ?
O12M Sc1 C11 102.1(4) 4_566 4_566 ?
O11 Sc1 O11 137.5(4) 4_566 . ?
O11 Sc1 C11 28.8(4) . . ?
O11 Sc1 C11 28.8(4) 4_566 4_566 ?
O11 Sc1 C11 151.5(4) . 4_566 ?
O11 Sc1 C11 151.5(4) 4_566 . ?
O12 Sc1 O11 56.2(3) . . ?
O12 Sc1 O11 56.2(3) 4_566 4_566 ?
O12 Sc1 O11 144.4(3) . 4_566 ?
O12 Sc1 O11 144.4(3) 4_566 . ?
O12 Sc1 O12 138.6(5) . 4_566 ?
O12 Sc1 C11 27.4(4) . . ?
O12 Sc1 C11 27.4(4) 4_566 4_566 ?
O12 Sc1 C11 152.3(4) . 4_566 ?
O12 Sc1 C11 152.3(4) 4_566 . ?
C11 Sc1 C11 179.5(6) . 4_566 ?
O21M Sc2 O21M 155.6(4) 3_656 . ?
O21M Sc2 O22M 90.7(3) . . ?
O21M Sc2 O22M 90.7(3) 3_656 3_656 ?
O21M Sc2 O22M 94.6(3) . 3_656 ?
O21M Sc2 O22M 94.6(3) 3_656 . ?
O21M Sc2 O21 74.0(3) . . ?
O21M Sc2 O21 74.0(3) 3_656 3_656 ?
O21M Sc2 O21 130.2(3) . 3_656 ?
O21M Sc2 O21 130.2(3) 3_656 . ?
O21M Sc2 C21 102.2(2) . . ?
O21M Sc2 C21 102.2(2) 3_656 . ?
O21M Sc2 O31 79.3(3) . . ?
O21M Sc2 O31 79.3(3) . 3_656 ?
O21M Sc2 O31 79.3(3) 3_656 . ?
O21M Sc2 O31 79.3(3) 3_656 3_656 ?
O21M Sc2 C31 77.8(2) . . ?
O21M Sc2 C31 77.8(2) 3_656 . ?
O22M Sc2 O22M 155.0(4) 3_656 . ?
O22M Sc2 O21 75.4(3) . 3_656 ?
O22M Sc2 O21 75.4(3) 3_656 . ?
O22M Sc2 O21 82.7(3) . . ?
O22M Sc2 O21 82.7(3) 3_656 3_656 ?
O22M Sc2 C21 77.51(19) . . ?
O22M Sc2 C21 77.52(19) 3_656 . ?
O22M Sc2 O31 74.1(3) . 3_656 ?
O22M Sc2 O31 74.1(3) 3_656 . ?
O22M Sc2 O31 130.9(3) . . ?
O22M Sc2 O31 130.9(3) 3_656 3_656 ?
O22M Sc2 C31 102.48(19) 3_656 . ?
O22M Sc2 C31 102.49(19) . . ?
O21 Sc2 O21 57.1(4) . 3_656 ?
O21 Sc2 C21 28.55(18) . . ?
O21 Sc2 C21 28.55(18) 3_656 . ?
O21 Sc2 C31 151.45(18) . . ?
O21 Sc2 C31 151.45(18) 3_656 . ?
C21 Sc2 C31 180.0 . . ?
O31 Sc2 O21 137.2(2) . . ?
O31 Sc2 O21 137.2(2) 3_656 3_656 ?
O31 Sc2 O21 144.2(3) . 3_656 ?
O31 Sc2 O21 144.2(3) 3_656 . ?
O31 Sc2 C21 151.6(2) . . ?
O31 Sc2 C21 151.6(2) 3_656 . ?
O31 Sc2 O31 56.8(4) 3_656 . ?
O31 Sc2 C31 28.4(2) . . ?
O31 Sc2 C31 28.4(2) 3_656 . ?
Sc1 O12M Cs2 112.3(4) . 4_567 ?
C11 O11 Sc1 89.9(8) . . ?
C11 O12 Sc1 91.8(8) . . ?
C18 O13 Cs1 131.9(7) . . ?
O11 C11 Sc1 61.2(7) . . ?
O11 C11 C12 118.5(12) . . ?
O12 C11 Sc1 60.8(7) . . ?
O12 C11 O11 122.1(13) . . ?
O12 C11 C12 119.3(13) . . ?
C12 C11 Sc1 177.3(11) . . ?
C13 C12 C11 121.6(11) . . ?
C13 C12 C17 116.2(10) . . ?
C17 C12 C11 122.1(11) . . ?
C14 C13 C12 121.6(10) . . ?
F11 C13 C12 120.7(10) . . ?
F11 C13 C14 117.7(10) . . ?
C13 C14 C15 122.9(10) . . ?
F12 C14 C13 119.1(10) . . ?
F12 C14 C15 118.0(10) . . ?
C14 C15 C18 122.8(9) . . ?
C16 C15 C14 115.7(9) . . ?
C16 C15 C18 121.3(9) . . ?
C17 C16 C15 121.8(10) . . ?
F13 C16 C15 119.3(9) . . ?
F13 C16 C17 118.8(10) . . ?
C16 C17 C12 121.7(10) . . ?
F14 C17 C12 121.1(9) . . ?
F14 C17 C16 117.1(9) . . ?
O13 C18 O14 128.8(10) . . ?
O13 C18 C15 114.7(9) . . ?
O14 C18 C15 116.5(9) . . ?
C13 F11 Cs2 134.5(7) . . ?
C16 F13 Cs1 135.8(6) . . ?
C17 F14 Cs2 134.0(7) . 1_554 ?
C21 O21 Sc2 91.9(6) . . ?
C26 O22 Cs2 135.5(8) . . ?
O21 C21 Sc2 59.6(6) . . ?
O21 C21 Sc2 59.6(6) 3_656 . ?
O21 C21 O21 119.1(11) 3_656 . ?
O21 C21 C22 120.4(6) . . ?
O21 C21 C22 120.4(6) 3_656 . ?
C22 C21 Sc2 180.0 . . ?
C23 C22 C21 121.9(6) . . ?
C23 C22 C21 121.9(6) 3_656 . ?
C23 C22 C23 116.2(12) 3_656 . ?
C24 C23 C22 121.3(11) . . ?
F21 C23 C22 120.7(9) . . ?
F21 C23 C24 118.0(11) . . ?
C25 C24 C23 122.1(11) . . ?
F22 C24 C23 116.7(11) . . ?
F22 C24 C25 121.0(9) . . ?
C24 C25 C24 117.0(13) . 3_656 ?
C24 C25 C26 121.5(6) . . ?
C24 C25 C26 121.5(6) 3_656 . ?
O22 C26 O22 129.8(12) . 3_656 ?
O22 C26 C25 115.1(6) . . ?
O22 C26 C25 115.1(6) 3_656 . ?
O22 C26 Cs2 31.6(6) . . ?
O22 C26 Cs2 31.6(6) 3_656 3_656 ?
O22 C26 Cs2 129.0(7) . 3_656 ?
O22 C26 Cs2 129.0(7) 3_656 . ?
C25 C26 Cs2 105.18(18) . . ?
C25 C26 Cs2 105.18(18) . 3_656 ?
Cs2 C26 Cs2 149.6(4) . 3_656 ?
C23 F21 Cs1 141.4(7) . 1_556 ?
C24 F22 Cs2 128.1(6) . . ?
C31 O31 Sc2 92.9(7) . . ?
C36 O32 Cs2 134.0(9) . 8_457 ?
O31 C31 Sc2 58.7(6) . . ?
O31 C31 Sc2 58.7(6) 3_656 . ?
O31 C31 O31 117.4(12) . 3_656 ?
O31 C31 C32 121.3(6) . . ?
O31 C31 C32 121.3(6) 3_656 . ?
C32 C31 Sc2 180.0 . . ?
C33 C32 C31 121.8(6) . . ?
C33 C32 C31 121.8(6) 3_656 . ?
C33 C32 C33 116.4(13) 3_656 . ?
C32 C33 C34 122.0(11) . . ?
F31 C33 C32 121.7(9) . . ?
F31 C33 C34 116.3(11) . . ?
C35 C34 C33 121.1(12) . . ?
F32 C34 C33 117.8(12) . . ?
F32 C34 C35 121.0(10) . . ?
C34 C35 C34 117.3(13) 3_656 . ?
C34 C35 C36 121.4(7) . . ?
C34 C35 C36 121.4(7) 3_656 . ?
O32 C36 O32 128.8(12) 3_656 . ?
O32 C36 C35 115.6(6) . . ?
O32 C36 C35 115.6(6) 3_656 . ?
O32 C36 Cs2 32.4(7) . 8_457 ?
O32 C36 Cs2 32.4(7) 3_656 6_654 ?
O32 C36 Cs2 124.5(8) . 6_654 ?
O32 C36 Cs2 124.5(8) 3_656 8_457 ?
C35 C36 Cs2 108.77(19) . 6_654 ?
C35 C36 Cs2 108.77(19) . 8_457 ?
Cs2 C36 Cs2 142.5(4) 8_457 6_654 ?
C34 F32 Cs2 132.4(7) . 6_654 ?
O13 Cs1 O13 155.1(3) 3_655 . ?
O13 Cs1 F13 52.82(17) . . ?
O13 Cs1 F13 52.82(17) 3_655 3_655 ?
O13 Cs1 F13 104.84(18) . 3_655 ?
O13 Cs1 F13 104.84(18) 3_655 . ?
O13 Cs1 F21 60.39(19) . 3_656 ?
O13 Cs1 F21 60.39(19) 3_655 1_554 ?
O13 Cs1 F21 102.83(18) 3_655 3_656 ?
O13 Cs1 F21 102.83(19) . 1_554 ?
O13 Cs1 O1W 73.37(19) . . ?
O13 Cs1 O1W 73.37(19) 3_655 3_655 ?
O13 Cs1 O1W 130.24(19) . 3_655 ?
O13 Cs1 O1W 130.24(19) 3_655 . ?
F13 Cs1 F13 72.5(3) . 3_655 ?
F21 Cs1 F13 51.94(16) 1_554 . ?
F21 Cs1 F13 51.94(16) 3_656 3_655 ?
F21 Cs1 F13 66.39(18) 1_554 3_655 ?
F21 Cs1 F13 66.39(18) 3_656 . ?
F21 Cs1 F21 101.8(2) 3_656 1_554 ?
O1W Cs1 F13 110.63(18) . . ?
O1W Cs1 F13 110.63(18) 3_655 3_655 ?
O1W Cs1 F13 172.88(19) . 3_655 ?
O1W Cs1 F13 172.88(19) 3_655 . ?
O1W Cs1 F21 122.74(18) . 3_656 ?
O1W Cs1 F21 120.66(19) 3_655 3_656 ?
O1W Cs1 F21 120.67(19) . 1_554 ?
O1W Cs1 F21 122.74(18) 3_655 1_554 ?
O1W Cs1 O1W 67.1(3) 3_655 . ?
O2W Cs1 O13 86.29(19) 3_655 . ?
O2W Cs1 O13 86.30(19) . 3_655 ?
O2W Cs1 O13 97.78(19) 3_655 3_655 ?
O2W Cs1 O13 97.79(19) . . ?
O2W Cs1 F13 72.59(19) . 3_655 ?
O2W Cs1 F13 72.59(19) 3_655 . ?
O2W Cs1 F13 124.33(19) 3_655 3_655 ?
O2W Cs1 F13 124.34(19) . . ?
O2W Cs1 F21 57.98(18) . 3_656 ?
O2W Cs1 F21 57.98(18) 3_655 1_554 ?
O2W Cs1 F21 137.49(18) . 1_554 ?
O2W Cs1 F21 137.49(18) 3_655 3_656 ?
O2W Cs1 O1W 62.69(18) . 3_655 ?
O2W Cs1 O1W 62.69(18) 3_655 . ?
O2W Cs1 O1W 100.67(19) . . ?
O2W Cs1 O1W 100.68(19) 3_655 3_655 ?
O2W Cs1 O2W 161.1(2) 3_655 . ?
F14 Cs2 F11 109.2(2) 1_556 . ?
F14 Cs2 F22 51.42(18) 1_556 . ?
F14 Cs2 F32 66.69(19) 1_556 6_655 ?
O22 Cs2 F11 63.5(2) . . ?
O22 Cs2 F14 105.1(2) . 1_556 ?
O22 Cs2 F22 56.1(2) . . ?
O22 Cs2 F32 101.4(2) . 6_655 ?
O22 Cs2 O3W 85.6(4) . 1_556 ?
O22 Cs2 O4W 95.3(4) . . ?
O22 Cs2 O5W 126.4(4) . 4_567 ?
O22 Cs2 O6W 71.0(4) . 4_567 ?
F22 Cs2 F11 74.1(2) . . ?
O32 Cs2 F11 100.4(3) 8_557 . ?
O32 Cs2 F14 61.8(2) 8_557 1_556 ?
O32 Cs2 O22 156.1(2) 8_557 . ?
O32 Cs2 F22 104.0(2) 8_557 . ?
O32 Cs2 F32 55.7(2) 8_557 6_655 ?
O32 Cs2 O3W 100.1(4) 8_557 1_556 ?
O32 Cs2 O4W 86.9(4) 8_557 . ?
O32 Cs2 O5W 75.3(4) 8_557 4_567 ?
O32 Cs2 O6W 132.4(4) 8_557 4_567 ?
F32 Cs2 F11 51.3(2) 6_655 . ?
F32 Cs2 F22 67.40(19) 6_655 . ?
O3W Cs2 F11 141.3(3) 1_556 . ?
O3W Cs2 F14 54.8(4) 1_556 1_556 ?
O3W Cs2 F22 69.2(3) 1_556 . ?
O3W Cs2 F32 120.6(4) 1_556 6_655 ?
O3W Cs2 O5W 102.9(5) 1_556 4_567 ?
O3W Cs2 O6W 64.7(5) 1_556 4_567 ?
O4W Cs2 F11 52.6(4) . . ?
O4W Cs2 F14 141.9(4) . 1_556 ?
O4W Cs2 F22 126.6(4) . . ?
O4W Cs2 F32 78.0(4) . 6_655 ?
O4W Cs2 O3W 160.8(5) . 1_556 ?
O4W Cs2 O5W 61.4(5) . 4_567 ?
O4W Cs2 O6W 97.4(5) . 4_567 ?
O5W Cs2 F11 87.4(5) . . ?
O5W Cs2 F11 114.0(4) 4_567 . ?
O5W Cs2 O22 105.3(5) . . ?
O5W Cs2 F22 172.0(4) 4_567 . ?
O5W Cs2 F22 158.1(5) . . ?
O6W Cs2 F11 119.7(4) 4_567 . ?
O6W Cs2 F11 139.4(4) . . ?
O6W Cs2 F14 99.2(5) . 1_556 ?
O6W Cs2 F14 119.5(4) 4_567 1_556 ?
O6W Cs2 O22 81.8(4) . . ?
O6W Cs2 F22 104.4(5) . . ?
O6W Cs2 F22 110.5(4) 4_567 . ?
O6W Cs2 O32 118.6(5) . 8_557 ?
O6W Cs2 F32 165.9(5) . 6_655 ?
O6W Cs2 F32 170.9(4) 4_567 6_655 ?
O6W Cs2 O3W 45.5(6) . 1_556 ?
O6W Cs2 O4W 115.5(6) . . ?
O6W Cs2 O5W 66.0(6) 4_567 4_567 ?
O6W Cs2 O5W 69.6(6) . 4_567 ?
O6W Cs2 O5W 81.9(7) . . ?
O6W Cs2 O6W 21.5(7) . 4_567 ?
O3W O3W Cs2 161.4(17) 3_655 1_554 ?
O4W O4W Cs2 160.6(13) 3_756 . ?
Cs2 O5W Cs2 104.1(7) . 4_567 ?
O5W O5W Cs2 93.2(13) 4_567 . ?
Cs2 O6W Cs2 107.7(7) . 4_567 ?
O6W O6W Cs2 50.6(15) 4_567 4_567 ?
O6W O6W Cs2 107.9(17) 4_567 . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -4.595
_refine_diff_density_rms         0.183



####################################################################### 
# 
# 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_SN682b
_database_code_depnum_ccdc_archive 'CCDC 2125485'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H4 F12 O14 Sc2, 2(H2 O)'
_chemical_formula_sum            'C24 H8 F12 O16 Sc2'
_chemical_formula_weight         870.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 'Calculated with Olex2 (Dolomanov, 2009)'
H H 0.0000 0.0000 'Calculated with Olex2 (Dolomanov, 2009)'
O O 0.0210 0.0120 'Calculated with Olex2 (Dolomanov, 2009)'
F F 0.0330 0.0200 'Calculated with Olex2 (Dolomanov, 2009)'
Sc Sc 0.3430 0.6850 'Calculated with Olex2 (Dolomanov, 2009)'

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

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

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

_cell_length_a                   5.0987(10)
_cell_length_b                   15.675(3)
_cell_length_c                   20.124(4)
_cell_angle_alpha                67.45(3)
_cell_angle_beta                 86.97(3)
_cell_angle_gamma                89.01(3)
_cell_volume                     1483.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      36.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.409
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.96260
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13774
_diffrn_reflns_av_unetI/netI     0.1759
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         38.444
_diffrn_reflns_theta_full        35.279
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             6031
_reflns_number_gt                4316
_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6031
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Sc1 Sc 0.49070(14) 0.49761(4) 0.25099(3) 0.0127(3) Uani 1 1 d . . . . .
Sc2 Sc -0.12377(16) -0.00366(5) 0.75354(4) 0.0154(3) Uani 1 1 d . . . . .
F1 F 0.0593(5) 0.29360(15) 0.42807(12) 0.0250(6) Uani 1 1 d . . . . .
F2 F 0.0298(5) 0.19348(15) 0.56902(11) 0.0245(6) Uani 1 1 d . . . . .
F3 F 0.7928(5) 0.02432(15) 0.54124(11) 0.0224(6) Uani 1 1 d . . . . .
F4 F 0.8111(5) 0.12324(16) 0.39960(12) 0.0255(6) Uani 1 1 d . . . . .
F5 F 0.0848(5) 0.68722(15) 0.09074(12) 0.0239(6) Uani 1 1 d . . . . .
F6 F 0.0318(5) 0.78158(15) -0.04932(12) 0.0216(6) Uani 1 1 d . . . . .
F7 F 0.7475(5) 0.97887(14) -0.05185(11) 0.0194(6) Uani 1 1 d . . . . .
F8 F 0.7940(5) 0.88294(15) 0.08793(12) 0.0224(6) Uani 1 1 d . . . . .
F9 F -0.3665(5) 0.39388(15) 0.47240(11) 0.0198(6) Uani 1 1 d . . . . .
F10 F -0.3269(5) 0.38215(15) 0.60658(11) 0.0216(6) Uani 1 1 d . . . . .
F11 F 1.3588(4) 0.38308(15) 0.08535(11) 0.0180(6) Uani 1 1 d . . . . .
F12 F 1.3482(4) 0.40125(14) -0.05041(11) 0.0179(6) Uani 1 1 d . . . . .
O1 O 0.4800(6) 0.35752(17) 0.31452(14) 0.0234(7) Uani 1 1 d . . . . .
O2 O 0.4622(7) 0.2335(2) 0.28512(15) 0.0289(8) Uani 1 1 d . . . . .
O3 O 0.1852(6) 0.03522(19) 0.67644(14) 0.0226(7) Uani 1 1 d . . . . .
O4 O 0.6201(6) 0.02063(19) 0.66961(14) 0.0227(7) Uani 1 1 d . . . . .
O5 O 0.5071(6) 0.63782(17) 0.18987(14) 0.0211(7) Uani 1 1 d . . . . .
O6 O 0.4807(6) 0.76462(19) 0.21567(14) 0.0281(8) Uani 1 1 d . . . . .
O7 O 0.1257(6) 0.94586(18) -0.15960(14) 0.0189(7) Uani 1 1 d . . . . .
O8 O 0.5548(6) 0.9815(2) -0.17438(14) 0.0219(7) Uani 1 1 d . . . . .
O9 O 0.1711(5) 0.51798(19) 0.31250(13) 0.0192(7) Uani 1 1 d . . . . .
O10 O -0.2689(6) 0.51191(19) 0.32944(14) 0.0187(7) Uani 1 1 d . . . . .
O11 O 0.8092(5) 0.48019(18) 0.18743(13) 0.0161(6) Uani 1 1 d . . . . .
O12 O 1.2483(6) 0.47741(18) 0.17530(14) 0.0174(7) Uani 1 1 d . . . . .
O13 O -0.1249(6) 0.13501(18) 0.74387(16) 0.0306(8) Uani 1 1 d . . . . .
H13A H -0.2537 0.1550 0.7676 0.046 Uiso 1 1 d R U . . .
H13B H 0.0013 0.1754 0.7164 0.046 Uiso 1 1 d R U . . .
O14 O -0.1359(6) -0.14381(19) 0.76499(16) 0.0292(8) Uani 1 1 d . . . . .
H14A H -0.0093 -0.1835 0.7880 0.044 Uiso 1 1 d R U . . .
H14B H -0.2707 -0.1642 0.7466 0.044 Uiso 1 1 d R U . . .
O15 O 0.8087(7) 0.2771(2) 0.16874(16) 0.0377(9) Uani 1 1 d . . . . .
H15A H 0.9076 0.3287 0.1577 0.057 Uiso 1 1 d R U . . .
H15B H 0.6669 0.2805 0.1971 0.057 Uiso 1 1 d R U . . .
O16 O 0.2030(8) 0.2708(2) 0.67201(17) 0.0475(10) Uani 1 1 d . . . . .
H16A H 0.3363 0.2697 0.6999 0.071 Uiso 1 1 d R U . . .
H16B H 0.1213 0.3263 0.6587 0.071 Uiso 1 1 d R U . . .
C1 C 0.4600(8) 0.2719(3) 0.3288(2) 0.0185(9) Uani 1 1 d . . . . .
C2 C 0.4365(8) 0.2111(3) 0.4098(2) 0.0157(9) Uani 1 1 d . . . . .
C3 C 0.2436(8) 0.2269(3) 0.4557(2) 0.0184(9) Uani 1 1 d . . . . .
C4 C 0.2262(8) 0.1741(3) 0.5288(2) 0.0161(9) Uani 1 1 d . . . . .
C5 C 0.4116(8) 0.1045(3) 0.5617(2) 0.0160(9) Uani 1 1 d . . . . .
C6 C 0.6087(8) 0.0903(2) 0.5152(2) 0.0158(9) Uani 1 1 d . . . . .
C7 C 0.6174(8) 0.1411(3) 0.4414(2) 0.0147(9) Uani 1 1 d . . . . .
C8 C 0.4029(8) 0.0490(3) 0.6427(2) 0.0147(9) Uani 1 1 d . . . . .
C9 C 0.4778(8) 0.7238(3) 0.1738(2) 0.0174(9) Uani 1 1 d . . . . .
C10 C 0.4452(8) 0.7810(2) 0.0932(2) 0.0154(9) Uani 1 1 d . . . . .
C11 C 0.2533(8) 0.7590(2) 0.0556(2) 0.0156(9) Uani 1 1 d . . . . .
C12 C 0.2227(8) 0.8090(3) -0.0173(2) 0.0170(9) Uani 1 1 d . . . . .
C13 C 0.3859(8) 0.8850(2) -0.0569(2) 0.0144(9) Uani 1 1 d . . . . .
C14 C 0.5819(8) 0.9070(3) -0.0191(2) 0.0157(9) Uani 1 1 d . . . . .
C15 C 0.6057(8) 0.8566(3) 0.0544(2) 0.0139(9) Uani 1 1 d . . . . .
C16 C 0.3525(8) 0.9417(2) -0.1373(2) 0.0151(9) Uani 1 1 d . . . . .
C17 C -0.0403(8) 0.5125(2) 0.3497(2) 0.0152(9) Uani 1 1 d . . . . .
C18 C -0.0207(8) 0.5062(3) 0.4270(2) 0.0145(9) Uani 1 1 d . . . . .
C19 C -0.1844(8) 0.4486(2) 0.4840(2) 0.0142(9) Uani 1 1 d . . . . .
C20 C -0.1654(8) 0.4417(3) 0.5548(2) 0.0156(9) Uani 1 1 d . . . . .
C21 C 1.0217(9) 0.4820(2) 0.1525(2) 0.0149(9) Uani 1 1 d . . . . .
C22 C 1.0080(8) 0.4902(2) 0.0746(2) 0.0124(9) Uani 1 1 d . . . . .
C23 C 1.1812(8) 0.4421(2) 0.0441(2) 0.0133(8) Uani 1 1 d . . . . .
C24 C 1.1749(8) 0.4518(2) -0.02734(19) 0.0129(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O5 2.067(3) . ?
Sc1 O1 2.074(3) . ?
Sc1 O9 2.089(3) . ?
Sc1 O11 2.093(3) . ?
Sc1 O12 2.129(3) 1_455 ?
Sc1 O10 2.129(3) 1_655 ?
Sc2 O3 2.076(3) . ?
Sc2 O8 2.085(3) 1_446 ?
Sc2 O4 2.104(3) 1_455 ?
Sc2 O13 2.107(3) . ?
Sc2 O7 2.107(3) 1_546 ?
Sc2 O14 2.121(3) . ?
F1 C3 1.364(4) . ?
F2 C4 1.357(4) . ?
F3 C6 1.352(4) . ?
F4 C7 1.357(4) . ?
F5 C11 1.365(4) . ?
F6 C12 1.357(5) . ?
F7 C14 1.350(4) . ?
F8 C15 1.358(5) . ?
F9 C19 1.363(4) . ?
F10 C20 1.351(4) . ?
F11 C23 1.351(4) . ?
F12 C24 1.355(4) . ?
O1 C1 1.265(5) . ?
O2 C1 1.241(5) . ?
O3 C8 1.248(5) . ?
O4 C8 1.257(5) . ?
O5 C9 1.268(4) . ?
O6 C9 1.239(5) . ?
O7 C16 1.254(5) . ?
O8 C16 1.262(5) . ?
O9 C17 1.264(5) . ?
O10 C17 1.256(5) . ?
O11 C21 1.255(5) . ?
O12 C21 1.256(5) . ?
O13 H13A 0.9120 . ?
O13 H13B 0.9101 . ?
O14 H14A 0.9029 . ?
O14 H14B 0.9149 . ?
O15 H15A 0.9062 . ?
O15 H15B 0.9110 . ?
O16 H16A 0.8999 . ?
O16 H16B 0.9081 . ?
C1 C2 1.539(5) . ?
C2 C7 1.397(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.414(5) . ?
C5 C6 1.409(5) . ?
C5 C8 1.524(5) . ?
C6 C7 1.390(5) . ?
C9 C10 1.538(5) . ?
C10 C15 1.393(5) . ?
C10 C11 1.393(6) . ?
C11 C12 1.388(5) . ?
C12 C13 1.409(6) . ?
C13 C14 1.411(6) . ?
C13 C16 1.535(5) . ?
C14 C15 1.394(5) . ?
C17 C18 1.529(5) . ?
C18 C19 1.399(5) . ?
C18 C20 1.413(6) 2_566 ?
C19 C20 1.394(5) . ?
C20 C18 1.413(6) 2_566 ?
C21 C22 1.528(5) . ?
C22 C23 1.414(5) . ?
C22 C24 1.415(5) 2_765 ?
C23 C24 1.388(5) . ?
C24 C22 1.415(5) 2_765 ?

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
O5 Sc1 O1 178.39(11) . . ?
O5 Sc1 O9 90.19(12) . . ?
O1 Sc1 O9 89.57(12) . . ?
O5 Sc1 O11 88.55(11) . . ?
O1 Sc1 O11 91.71(11) . . ?
O9 Sc1 O11 178.66(10) . . ?
O5 Sc1 O12 90.45(11) . 1_455 ?
O1 Sc1 O12 91.15(12) . 1_455 ?
O9 Sc1 O12 93.31(11) . 1_455 ?
O11 Sc1 O12 86.24(11) . 1_455 ?
O5 Sc1 O10 91.92(12) . 1_655 ?
O1 Sc1 O10 86.48(12) . 1_655 ?
O9 Sc1 O10 86.49(11) . 1_655 ?
O11 Sc1 O10 94.02(11) . 1_655 ?
O12 Sc1 O10 177.62(10) 1_455 1_655 ?
O3 Sc2 O8 170.18(11) . 1_446 ?
O3 Sc2 O4 88.19(11) . 1_455 ?
O8 Sc2 O4 89.94(11) 1_446 1_455 ?
O3 Sc2 O13 85.78(12) . . ?
O8 Sc2 O13 84.74(12) 1_446 . ?
O4 Sc2 O13 93.98(12) 1_455 . ?
O3 Sc2 O7 93.65(12) . 1_546 ?
O8 Sc2 O7 89.97(11) 1_446 1_546 ?
O4 Sc2 O7 169.28(12) 1_455 1_546 ?
O13 Sc2 O7 96.69(12) . 1_546 ?
O3 Sc2 O14 96.11(12) . . ?
O8 Sc2 O14 93.34(12) 1_446 . ?
O4 Sc2 O14 85.49(12) 1_455 . ?
O13 Sc2 O14 178.01(13) . . ?
O7 Sc2 O14 83.81(12) 1_546 . ?
C1 O1 Sc1 157.1(3) . . ?
C8 O3 Sc2 166.3(3) . . ?
C8 O4 Sc2 149.7(3) . 1_655 ?
C9 O5 Sc1 158.9(3) . . ?
C16 O7 Sc2 148.2(3) . 1_564 ?
C16 O8 Sc2 154.9(3) . 1_664 ?
C17 O9 Sc1 166.5(3) . . ?
C17 O10 Sc1 147.0(2) . 1_455 ?
C21 O11 Sc1 168.4(3) . . ?
C21 O12 Sc1 147.1(2) . 1_655 ?
Sc2 O13 H13A 119.6 . . ?
Sc2 O13 H13B 121.0 . . ?
H13A O13 H13B 119.4 . . ?
Sc2 O14 H14A 120.5 . . ?
Sc2 O14 H14B 119.7 . . ?
H14A O14 H14B 119.8 . . ?
H15A O15 H15B 108.5 . . ?
H16A O16 H16B 109.3 . . ?
O2 C1 O1 127.0(4) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 114.6(3) . . ?
C7 C2 C3 116.9(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 121.7(3) . . ?
F1 C3 C4 118.3(3) . . ?
F1 C3 C2 119.8(3) . . ?
C4 C3 C2 121.9(3) . . ?
F2 C4 C3 117.8(3) . . ?
F2 C4 C5 120.6(3) . . ?
C3 C4 C5 121.6(4) . . ?
C6 C5 C4 116.1(3) . . ?
C6 C5 C8 121.7(3) . . ?
C4 C5 C8 122.2(3) . . ?
F3 C6 C7 117.6(3) . . ?
F3 C6 C5 120.6(3) . . ?
C7 C6 C5 121.8(4) . . ?
F4 C7 C6 118.8(3) . . ?
F4 C7 C2 119.6(3) . . ?
C6 C7 C2 121.6(3) . . ?
O3 C8 O4 125.7(4) . . ?
O3 C8 C5 118.3(4) . . ?
O4 C8 C5 116.0(3) . . ?
O6 C9 O5 126.5(4) . . ?
O6 C9 C10 118.6(3) . . ?
O5 C9 C10 114.8(3) . . ?
C15 C10 C11 116.8(3) . . ?
C15 C10 C9 122.0(4) . . ?
C11 C10 C9 121.2(4) . . ?
F5 C11 C12 117.9(4) . . ?
F5 C11 C10 119.9(3) . . ?
C12 C11 C10 122.2(4) . . ?
F6 C12 C11 117.8(4) . . ?
F6 C12 C13 121.0(3) . . ?
C11 C12 C13 121.2(4) . . ?
C12 C13 C14 116.7(3) . . ?
C12 C13 C16 121.8(4) . . ?
C14 C13 C16 121.4(4) . . ?
F7 C14 C15 117.6(4) . . ?
F7 C14 C13 121.5(3) . . ?
C15 C14 C13 120.9(4) . . ?
F8 C15 C10 120.0(3) . . ?
F8 C15 C14 117.9(3) . . ?
C10 C15 C14 122.2(4) . . ?
O7 C16 O8 126.2(4) . . ?
O7 C16 C13 117.0(3) . . ?
O8 C16 C13 116.9(4) . . ?
O10 C17 O9 126.4(4) . . ?
O10 C17 C18 115.8(3) . . ?
O9 C17 C18 117.8(4) . . ?
C19 C18 C20 115.8(3) . 2_566 ?
C19 C18 C17 122.4(4) . . ?
C20 C18 C17 121.8(3) 2_566 . ?
F9 C19 C20 116.9(3) . . ?
F9 C19 C18 120.4(3) . . ?
C20 C19 C18 122.7(4) . . ?
F10 C20 C19 118.4(4) . . ?
F10 C20 C18 120.1(3) . 2_566 ?
C19 C20 C18 121.5(4) . 2_566 ?
O11 C21 O12 126.3(4) . . ?
O11 C21 C22 117.8(4) . . ?
O12 C21 C22 115.9(3) . . ?
C23 C22 C24 115.3(3) . 2_765 ?
C23 C22 C21 122.4(3) . . ?
C24 C22 C21 122.3(3) 2_765 . ?
F11 C23 C24 117.7(3) . . ?
F11 C23 C22 119.7(3) . . ?
C24 C23 C22 122.5(3) . . ?
F12 C24 C23 117.4(3) . . ?
F12 C24 C22 120.4(3) . 2_765 ?
C23 C24 C22 122.2(3) . 2_765 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 O1 C1 O2 11.2(11) . . . . ?
Sc1 O1 C1 C2 -170.1(5) . . . . ?
O2 C1 C2 C7 57.0(6) . . . . ?
O1 C1 C2 C7 -121.8(4) . . . . ?
O2 C1 C2 C3 -126.9(4) . . . . ?
O1 C1 C2 C3 54.3(6) . . . . ?
C7 C2 C3 F1 -179.2(3) . . . . ?
C1 C2 C3 F1 4.6(6) . . . . ?
C7 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C4 -178.2(4) . . . . ?
F1 C3 C4 F2 -1.6(6) . . . . ?
C2 C3 C4 F2 -178.9(4) . . . . ?
F1 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 C5 3.5(7) . . . . ?
F2 C4 C5 C6 -179.5(4) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
F2 C4 C5 C8 -0.6(6) . . . . ?
C3 C4 C5 C8 176.9(4) . . . . ?
C4 C5 C6 F3 -178.9(3) . . . . ?
C8 C5 C6 F3 2.2(6) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C8 C5 C6 C7 -179.8(4) . . . . ?
F3 C6 C7 F4 -1.2(6) . . . . ?
C5 C6 C7 F4 -179.3(4) . . . . ?
F3 C6 C7 C2 -179.5(4) . . . . ?
C5 C6 C7 C2 2.4(6) . . . . ?
C3 C2 C7 F4 -179.3(3) . . . . ?
C1 C2 C7 F4 -3.0(6) . . . . ?
C3 C2 C7 C6 -0.9(6) . . . . ?
C1 C2 C7 C6 175.3(4) . . . . ?
Sc2 O3 C8 O4 1.8(14) . . . . ?
Sc2 O3 C8 C5 -178.5(10) . . . . ?
Sc2 O4 C8 O3 -41.1(8) 1_655 . . . ?
Sc2 O4 C8 C5 139.2(4) 1_655 . . . ?
C6 C5 C8 O3 -151.2(4) . . . . ?
C4 C5 C8 O3 30.0(6) . . . . ?
C6 C5 C8 O4 28.5(6) . . . . ?
C4 C5 C8 O4 -150.3(4) . . . . ?
Sc1 O5 C9 O6 30.7(11) . . . . ?
Sc1 O5 C9 C10 -151.5(6) . . . . ?
O6 C9 C10 C15 52.4(6) . . . . ?
O5 C9 C10 C15 -125.6(4) . . . . ?
O6 C9 C10 C11 -128.0(4) . . . . ?
O5 C9 C10 C11 53.9(5) . . . . ?
C15 C10 C11 F5 -178.4(3) . . . . ?
C9 C10 C11 F5 2.1(5) . . . . ?
C15 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C12 -179.1(3) . . . . ?
F5 C11 C12 F6 -1.8(5) . . . . ?
C10 C11 C12 F6 179.4(3) . . . . ?
F5 C11 C12 C13 178.8(3) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
F6 C12 C13 C14 -178.8(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
F6 C12 C13 C16 1.4(5) . . . . ?
C11 C12 C13 C16 -179.2(3) . . . . ?
C12 C13 C14 F7 -179.6(3) . . . . ?
C16 C13 C14 F7 0.2(5) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C16 C13 C14 C15 178.2(3) . . . . ?
C11 C10 C15 F8 178.9(3) . . . . ?
C9 C10 C15 F8 -1.5(5) . . . . ?
C11 C10 C15 C14 -1.5(5) . . . . ?
C9 C10 C15 C14 178.1(3) . . . . ?
F7 C14 C15 F8 -0.1(5) . . . . ?
C13 C14 C15 F8 -178.3(3) . . . . ?
F7 C14 C15 C10 -179.8(3) . . . . ?
C13 C14 C15 C10 2.1(6) . . . . ?
Sc2 O7 C16 O8 1.3(7) 1_564 . . . ?
Sc2 O7 C16 C13 179.5(3) 1_564 . . . ?
Sc2 O8 C16 O7 -81.1(7) 1_664 . . . ?
Sc2 O8 C16 C13 100.6(7) 1_664 . . . ?
C12 C13 C16 O7 29.1(5) . . . . ?
C14 C13 C16 O7 -150.6(3) . . . . ?
C12 C13 C16 O8 -152.4(4) . . . . ?
C14 C13 C16 O8 27.8(5) . . . . ?
Sc1 O10 C17 O9 14.0(7) 1_455 . . . ?
Sc1 O10 C17 C18 -166.3(3) 1_455 . . . ?
Sc1 O9 C17 O10 -63.1(13) . . . . ?
Sc1 O9 C17 C18 117.2(11) . . . . ?
O10 C17 C18 C19 39.9(5) . . . . ?
O9 C17 C18 C19 -140.3(4) . . . . ?
O10 C17 C18 C20 -140.2(4) . . . 2_566 ?
O9 C17 C18 C20 39.5(5) . . . 2_566 ?
C20 C18 C19 F9 -178.5(3) 2_566 . . . ?
C17 C18 C19 F9 1.4(5) . . . . ?
C20 C18 C19 C20 -0.7(6) 2_566 . . . ?
C17 C18 C19 C20 179.2(4) . . . . ?
F9 C19 C20 F10 -0.2(5) . . . . ?
C18 C19 C20 F10 -178.1(3) . . . . ?
F9 C19 C20 C18 178.6(3) . . . 2_566 ?
C18 C19 C20 C18 0.7(6) . . . 2_566 ?
Sc1 O11 C21 O12 49.5(14) . . . . ?
Sc1 O11 C21 C22 -130.9(12) . . . . ?
Sc1 O12 C21 O11 -23.4(7) 1_655 . . . ?
Sc1 O12 C21 C22 156.9(3) 1_655 . . . ?
O11 C21 C22 C23 -141.6(4) . . . . ?
O12 C21 C22 C23 38.1(5) . . . . ?
O11 C21 C22 C24 40.0(5) . . . 2_765 ?
O12 C21 C22 C24 -140.3(4) . . . 2_765 ?
C24 C22 C23 F11 -178.3(3) 2_765 . . . ?
C21 C22 C23 F11 3.2(6) . . . . ?
C24 C22 C23 C24 0.7(6) 2_765 . . . ?
C21 C22 C23 C24 -177.8(4) . . . . ?
F11 C23 C24 F12 -0.1(5) . . . . ?
C22 C23 C24 F12 -179.2(3) . . . . ?
F11 C23 C24 C22 178.3(3) . . . 2_765 ?
C22 C23 C24 C22 -0.8(7) . . . 2_765 ?

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
O13 H13A O6 0.91 1.81 2.675(4) 157.6 2_566
O13 H13B O16 0.91 1.74 2.631(5) 166.0 .
O14 H14A O15 0.90 1.74 2.628(4) 168.1 2_656
O14 H14B O2 0.91 1.78 2.666(4) 161.7 2_556
O15 H15B O2 0.91 1.90 2.729(4) 150.9 .
O16 H16A O6 0.90 1.87 2.722(5) 157.3 2_666

_refine_diff_density_max         1.628
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.193

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_sn987
_database_code_depnum_ccdc_archive 'CCDC 2125489'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 F8 K O17 Sc'
_chemical_formula_weight         718.36

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   8.9823(2)
_cell_length_b                   11.4355(4)
_cell_length_c                   48.3424(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4965.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10088
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            10025
_diffrn_reflns_av_unetI/netI     0.0077
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         29.035
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1542
_reflns_number_gt                1477
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0350P)²+9.1272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1542
_refine_ls_number_parameters     124
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.074
_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
Sc1 Sc 0.375000 0.875000 0.375000 0.00876(10) Uani 1 4 d S T P . .
K1 K 0.125000 0.625000 0.18571(8) 0.0165(3) Uani 0.5 2 d S TU P A 1
O1M O 0.55203(9) 0.99513(7) 0.38502(2) 0.01510(17) Uani 1 1 d D . . . .
H11M H 0.5834(17) 1.0075(14) 0.4015(2) 0.018 Uiso 1 1 d D U . . .
H12M H 0.6215(14) 1.0097(13) 0.3735(3) 0.018 Uiso 1 1 d D U . . .
O2M O 0.21341(11) 0.45282(8) 0.14883(2) 0.0236(2) Uani 1 1 d D . . . .
H21M H 0.215(2) 0.3873(10) 0.1573(3) 0.028 Uiso 1 1 d D U . . .
H22M H 0.149(3) 0.447(3) 0.1357(5) 0.028 Uiso 0.5 1 d D U P B 1
H23M H 0.204(4) 0.500(2) 0.1624(5) 0.028 Uiso 0.5 1 d D U P C 2
O1 O 0.30644(8) 0.79598(6) 0.33361(2) 0.01313(17) Uani 1 1 d . . . . .
O2 O 0.35695(9) 0.77793(7) 0.18764(2) 0.01553(17) Uani 1 1 d . . . . .
C1 C 0.375000 0.875000 0.32068(3) 0.0108(3) Uani 1 2 d S T P . .
C2 C 0.375000 0.875000 0.28962(3) 0.0108(3) Uani 1 2 d S T P . .
C3 C 0.26133(11) 0.82266(9) 0.27446(2) 0.0129(2) Uani 1 1 d . . . . .
C4 C 0.26198(11) 0.82313(9) 0.24580(2) 0.0136(2) Uani 1 1 d . . . . .
C5 C 0.375000 0.875000 0.23063(3) 0.0112(3) Uani 1 2 d S T P . .
C6 C 0.375000 0.875000 0.19900(3) 0.0113(3) Uani 1 2 d S T P A .
F1 F 0.14510(8) 0.77277(7) 0.28704(2) 0.02240(17) Uani 1 1 d . . . . .
F2 F 0.14597(8) 0.77361(7) 0.23264(2) 0.02453(18) Uani 1 1 d . . . . .
O1W O 0.125000 0.625000 0.1805(2) 0.022(2) Uani 0.5 2 d DS TU P D 2
H11W H 0.199(3) 0.650(3) 0.1901(6) 0.026 Uiso 0.5 1 d D U P E 2


_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
Sc1 O1M 2.1564(8) 2_565 ?
Sc1 O1M 2.1564(8) 3 ?
Sc1 O1M 2.1564(8) 4_565 ?
Sc1 O1M 2.1565(8) . yes
Sc1 O1 2.2802(7) 2_565 ?
Sc1 O1 2.2802(7) 3 ?
Sc1 O1 2.2802(7) 4_565 ?
Sc1 O1 2.2803(7) . yes
Sc1 C1 2.6256(13) 3 ?
Sc1 C1 2.6257(13) . yes
K1 O2M 2.772(3) . yes
K1 O2M 2.772(3) 14_455 ?
K1 O2 2.7217(8) . yes
K1 O2 2.7217(8) 14_455 ?
K1 F1 2.9980(19) 21_565 ?
K1 F1 2.9980(19) 22_655 ?
K1 F2 2.841(3) . yes
K1 F2 2.841(3) 14_455 ?
O1M H11M 0.856(9) . ?
O1M H12M 0.854(9) . ?
O2M H21M 0.853(9) . ?
O2M H22M 0.862(10) . ?
O2M H23M 0.854(10) . ?
O1 C1 1.2594(10) . ?
O2 C6 1.2490(10) . ?
C1 C2 1.5019(18) . ?
C2 C3 1.3920(12) . ?
C2 C3 1.3920(12) 2_565 ?
C3 C4 1.3856(14) . ?
C3 F1 1.3362(12) . ?
C4 C5 1.3858(12) . ?
C4 F2 1.3456(12) . ?
C5 C6 1.5291(18) . ?
O1W H11W 0.858(10) . ?
O1W H11W 0.858(10) 14_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
O1M Sc1 O1M 84.98(4) 2_565 3 ?
O1M Sc1 O1M 84.98(4) 4_565 . ?
O1M Sc1 O1M 100.85(4) 3 . ?
O1M Sc1 O1M 100.85(4) 2_565 4_565 ?
O1M Sc1 O1M 154.04(4) 3 4_565 ?
O1M Sc1 O1M 154.04(4) 2_565 . ?
O1M Sc1 O1 75.25(3) 2_565 . ?
O1M Sc1 O1 75.25(3) 3 4_565 ?
O1M Sc1 O1 75.25(3) 4_565 3 ?
O1M Sc1 O1 75.26(3) . 2_565 ?
O1M Sc1 O1 75.50(3) . 4_565 ?
O1M Sc1 O1 75.50(3) 3 2_565 ?
O1M Sc1 O1 75.50(3) 2_565 3 ?
O1M Sc1 O1 75.50(3) 4_565 . ?
O1M Sc1 O1 81.73(3) . 3 ?
O1M Sc1 O1 81.74(3) 2_565 4_565 ?
O1M Sc1 O1 81.74(3) 4_565 2_565 ?
O1M Sc1 O1 81.74(3) 3 . ?
O1M Sc1 O1 130.44(3) . . ?
O1M Sc1 O1 130.44(3) 2_565 2_565 ?
O1M Sc1 O1 130.44(3) 4_565 4_565 ?
O1M Sc1 O1 130.44(3) 3 3 ?
O1M Sc1 C1 77.019(19) . 3 ?
O1M Sc1 C1 77.022(19) 2_565 3 ?
O1M Sc1 C1 77.022(19) 4_565 . ?
O1M Sc1 C1 77.022(19) 3 . ?
O1M Sc1 C1 102.978(19) 2_565 . ?
O1M Sc1 C1 102.978(19) 4_565 3 ?
O1M Sc1 C1 102.978(19) 3 3 ?
O1M Sc1 C1 102.981(19) . . ?
O1 Sc1 O1 57.32(4) 2_565 . ?
O1 Sc1 O1 57.32(4) 4_565 3 ?
O1 Sc1 O1 133.30(4) 3 . ?
O1 Sc1 O1 133.30(4) 4_565 2_565 ?
O1 Sc1 O1 148.66(4) 3 2_565 ?
O1 Sc1 O1 148.66(4) 4_565 . ?
O1 Sc1 C1 28.657(18) . . ?
O1 Sc1 C1 28.658(18) 4_565 3 ?
O1 Sc1 C1 28.658(18) 3 3 ?
O1 Sc1 C1 28.659(18) 2_565 . ?
O1 Sc1 C1 151.342(18) 2_565 3 ?
O1 Sc1 C1 151.342(18) 4_565 . ?
O1 Sc1 C1 151.342(18) 3 . ?
O1 Sc1 C1 151.343(18) . 3 ?
C1 Sc1 C1 180.0 3 . ?
O2M K1 O2M 99.96(13) 14_455 . ?
O2M K1 F1 76.92(3) 14_455 21_565 ?
O2M K1 F1 76.93(3) . 22_655 ?
O2M K1 F1 142.31(5) . 21_565 ?
O2M K1 F1 142.31(5) 14_455 22_655 ?
O2M K1 F2 96.18(3) . 14_455 ?
O2M K1 F2 96.18(3) 14_455 . ?
O2M K1 F2 156.84(7) . . ?
O2M K1 F2 156.84(7) 14_455 14_455 ?
O2M K1 H11W 99(3) . 14_455 ?
O2M K1 H11W 102(3) 14_455 14_455 ?
O2 K1 O2M 77.58(5) . 14_455 ?
O2 K1 O2M 77.58(5) 14_455 . ?
O2 K1 O2M 105.01(7) . . ?
O2 K1 O2M 105.01(7) 14_455 14_455 ?
O2 K1 O2 176.08(17) 14_455 . ?
O2 K1 F1 67.42(4) . 22_655 ?
O2 K1 F1 67.42(4) 14_455 21_565 ?
O2 K1 F1 110.73(6) . 21_565 ?
O2 K1 F1 110.73(6) 14_455 22_655 ?
O2 K1 F2 62.46(5) . . ?
O2 K1 F2 62.46(5) 14_455 14_455 ?
O2 K1 F2 114.07(11) . 14_455 ?
O2 K1 F2 114.07(11) 14_455 . ?
O2 K1 H11W 22(3) 14_455 14_455 ?
O2 K1 H11W 155(3) . 14_455 ?
F1 K1 F1 127.88(14) 22_655 21_565 ?
F1 K1 H11W 47(3) 21_565 14_455 ?
F1 K1 H11W 116(3) 22_655 14_455 ?
F2 K1 F1 57.96(6) . 21_565 ?
F2 K1 F1 57.96(6) 14_455 22_655 ?
F2 K1 F1 80.14(8) . 22_655 ?
F2 K1 F1 80.14(8) 14_455 21_565 ?
F2 K1 F2 74.01(10) 14_455 . ?
F2 K1 H11W 59(3) 14_455 14_455 ?
F2 K1 H11W 93(3) . 14_455 ?
Sc1 O1M H11M 123.8(10) . . ?
Sc1 O1M H12M 121.1(10) . . ?
H11M O1M H12M 109.6(15) . . ?
K1 O2M H21M 108.6(11) . . ?
K1 O2M H22M 110(2) . . ?
H21M O2M H22M 107(2) . . ?
H21M O2M H23M 101(2) . . ?
C1 O1 Sc1 91.09(7) . . ?
C6 O2 K1 133.27(7) . . ?
O1 C1 Sc1 60.26(6) . . ?
O1 C1 Sc1 60.26(6) 2_565 . ?
O1 C1 O1 120.51(12) . 2_565 ?
O1 C1 C2 119.74(6) . . ?
O1 C1 C2 119.74(6) 2_565 . ?
C2 C1 Sc1 180.0 . . ?
C3 C2 C1 121.76(6) . . ?
C3 C2 C1 121.76(6) 2_565 . ?
C3 C2 C3 116.48(12) 2_565 . ?
C4 C3 C2 121.44(10) . . ?
F1 C3 C2 121.13(9) . . ?
F1 C3 C4 117.40(9) . . ?
C3 C4 C5 122.27(10) . . ?
F2 C4 C3 117.88(9) . . ?
F2 C4 C5 119.83(9) . . ?
C4 C5 C4 116.10(13) 2_565 . ?
C4 C5 C6 121.95(6) . . ?
C4 C5 C6 121.95(6) 2_565 . ?
O2 C6 O2 127.84(13) . 2_565 ?
O2 C6 C5 116.08(6) . . ?
O2 C6 C5 116.08(6) 2_565 . ?
C3 F1 K1 131.74(7) . 21_565 ?
C4 F2 K1 132.88(6) . . ?
H11W O1W H11W 114(5) . 14_455 ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.050




####################################################################### 
# 
# 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_sn895
_database_code_depnum_ccdc_archive 'CCDC 2125488'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 F8 N O17 Sc'
_chemical_formula_weight         697.30

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'
N N 0.0061 0.0033 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.5295(4)
_cell_length_b                   9.0506(3)
_cell_length_c                   24.8337(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.339(4)
_cell_angle_gamma                90
_cell_volume                     2521.46(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5553
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      28.68

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.435
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            14021
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         28.918
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5761
_reflns_number_gt                4753
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component 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)+(0.0471P)²+0.0360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5761
_refine_ls_number_parameters     461
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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
Sc1 Sc 0.50047(2) 0.63390(3) 0.74861(2) 0.00857(8) Uani 1 1 d . . . . .
O1M O 0.37174(10) 0.80918(12) 0.72856(4) 0.0150(2) Uani 1 1 d D . . . .
H11M H 0.3446(15) 0.8392(18) 0.6962(4) 0.018 Uiso 1 1 d D U . . .
H12M H 0.3618(16) 0.8731(15) 0.7520(5) 0.018 Uiso 1 1 d D U . . .
O2M O 0.63443(10) 0.80427(12) 0.76633(4) 0.0166(2) Uani 1 1 d D . . . .
H21M H 0.6594(16) 0.8419(18) 0.7981(4) 0.020 Uiso 1 1 d D U . . .
H22M H 0.6492(16) 0.8617(16) 0.7418(5) 0.020 Uiso 1 1 d D U . . .
O3M O 0.39778(10) 0.45302(12) 0.77019(4) 0.0144(2) Uani 1 1 d D . . . .
H31M H 0.3682(15) 0.3864(14) 0.7477(5) 0.017 Uiso 1 1 d D U . . .
H32M H 0.3981(16) 0.4239(18) 0.8027(4) 0.017 Uiso 1 1 d D U . . .
O4M O 0.62020(10) 0.47133(12) 0.72813(4) 0.0152(2) Uani 1 1 d D . . . .
H41M H 0.6157(16) 0.4490(17) 0.6948(4) 0.018 Uiso 1 1 d D U . . .
H42M H 0.6285(16) 0.3904(13) 0.7459(6) 0.018 Uiso 1 1 d D U . . .
O11 O 0.37772(9) 0.55562(11) 0.66699(4) 0.0129(2) Uani 1 1 d . . . . .
O12 O 0.52704(9) 0.70060(11) 0.66334(4) 0.0130(2) Uani 1 1 d . . . . .
O13 O 0.21271(10) 0.59507(12) 0.37167(4) 0.0157(2) Uani 1 1 d . . . . .
O14 O 0.40797(10) 0.62177(11) 0.37586(4) 0.0152(2) Uani 1 1 d . . . . .
C11 C 0.43744(13) 0.62704(16) 0.63922(6) 0.0100(3) Uani 1 1 d . . . . .
C12 C 0.40338(13) 0.62395(16) 0.57718(6) 0.0104(3) Uani 1 1 d . . . . .
C13 C 0.43514(13) 0.73737(16) 0.54559(6) 0.0118(3) Uani 1 1 d . . . . .
C14 C 0.40655(14) 0.73299(16) 0.48854(6) 0.0125(3) Uani 1 1 d . . . . .
C15 C 0.34546(14) 0.61542(16) 0.45949(6) 0.0111(3) Uani 1 1 d . . . . .
C16 C 0.31298(14) 0.50252(16) 0.49059(6) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.34090(14) 0.50609(16) 0.54796(6) 0.0128(3) Uani 1 1 d . . . . .
C18 C 0.31911(14) 0.61027(15) 0.39661(6) 0.0109(3) Uani 1 1 d . . . . .
F11 F 0.49296(9) 0.85786(10) 0.56939(3) 0.0189(2) Uani 1 1 d . . . . .
F12 F 0.43814(9) 0.84863(10) 0.46079(3) 0.0216(2) Uani 1 1 d . . . . .
F13 F 0.25602(10) 0.38333(10) 0.46513(4) 0.0240(2) Uani 1 1 d . . . . .
F14 F 0.30941(9) 0.38957(9) 0.57451(3) 0.0209(2) Uani 1 1 d . . . . .
O21 O 0.61756(9) 0.56673(11) 0.83187(4) 0.0127(2) Uani 1 1 d . . . . .
O22 O 0.46265(9) 0.70467(11) 0.83161(4) 0.0124(2) Uani 1 1 d . . . . .
O23 O 0.58526(10) 0.63205(11) 1.12448(4) 0.0146(2) Uani 1 1 d . . . . .
O24 O 0.77863(10) 0.60735(12) 1.12391(4) 0.0154(2) Uani 1 1 d . . . . .
C21 C 0.55243(14) 0.63533(16) 0.85793(6) 0.0104(3) Uani 1 1 d . . . . .
C22 C 0.58276(13) 0.63270(16) 0.92001(5) 0.0102(3) Uani 1 1 d . . . . .
C23 C 0.54230(14) 0.74095(16) 0.95113(6) 0.0133(3) Uani 1 1 d . . . . .
C24 C 0.56998(14) 0.73678(16) 1.00841(6) 0.0137(3) Uani 1 1 d . . . . .
C25 C 0.63905(14) 0.62542(15) 1.03814(6) 0.0106(3) Uani 1 1 d . . . . .
C26 C 0.67953(14) 0.51815(16) 1.00703(6) 0.0127(3) Uani 1 1 d . . . . .
C27 C 0.65247(14) 0.52061(16) 0.94990(6) 0.0118(3) Uani 1 1 d . . . . .
C28 C 0.67057(14) 0.62144(15) 1.10149(6) 0.0111(3) Uani 1 1 d . . . . .
F21 F 0.47744(9) 0.85482(10) 0.92657(4) 0.0245(2) Uani 1 1 d . . . . .
F22 F 0.52964(10) 0.84700(10) 1.03551(4) 0.0256(2) Uani 1 1 d . . . . .
F23 F 0.74544(9) 0.40468(10) 1.03275(3) 0.0229(2) Uani 1 1 d . . . . .
F24 F 0.69364(9) 0.40965(10) 0.92403(3) 0.0206(2) Uani 1 1 d . . . . .
N1 N 0.45450(13) 0.12785(16) 0.63928(6) 0.0165(3) Uani 1 1 d D . . . .
H1 H 0.5184(12) 0.0734(17) 0.6556(6) 0.020 Uiso 1 1 d D U . . .
H2 H 0.4079(14) 0.0655(16) 0.6154(6) 0.020 Uiso 1 1 d D U . . .
H3 H 0.4752(16) 0.2079(14) 0.6224(7) 0.020 Uiso 1 1 d D U . . .
H4 H 0.4160(14) 0.1607(18) 0.6643(6) 0.020 Uiso 1 1 d D U . . .
O1W O 0.62949(12) 0.19038(14) 0.76128(5) 0.0292(3) Uani 1 1 d D . . . .
H11W H 0.6119(16) 0.175(2) 0.7923(5) 0.035 Uiso 1 1 d D U . . .
H12W H 0.6969(11) 0.146(2) 0.7636(8) 0.035 Uiso 1 1 d D U . . .
O2W O 0.30293(10) 0.21424(13) 0.70590(5) 0.0201(3) Uani 1 1 d D . . . .
H21W H 0.3072(15) 0.1488(16) 0.7325(6) 0.024 Uiso 1 1 d D U . . .
H22W H 0.2303(9) 0.2244(19) 0.6877(6) 0.024 Uiso 1 1 d D U . . .
O3W O 0.55401(11) 0.13345(13) 0.85572(4) 0.0191(2) Uani 1 1 d D . . . .
H31W H 0.5996(15) 0.0703(17) 0.8762(7) 0.033(6) Uiso 1 1 d D . . . .
H32W H 0.5376(18) 0.2039(16) 0.8758(7) 0.035(6) Uiso 1 1 d D . . . .
O4W O 0.34252(11) 1.03207(13) 0.79758(4) 0.0192(3) Uani 1 1 d D . . . .
H41W H 0.4107(11) 1.053(2) 0.8194(7) 0.050(7) Uiso 1 1 d D . . . .
H42W H 0.2874(13) 1.029(2) 0.8161(7) 0.042(6) Uiso 1 1 d D . . . .
O5W O 0.66273(10) -0.04936(13) 0.67251(4) 0.0184(3) Uani 1 1 d D . . . .
H51W H 0.7292(12) -0.020(2) 0.6655(8) 0.045(7) Uiso 1 1 d D . . . .
H52W H 0.6428(18) -0.1293(16) 0.6536(8) 0.052(7) 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
Sc1 O1M 2.1509(11) . yes
Sc1 O2M 2.1548(11) . yes
Sc1 O3M 2.1592(11) . yes
Sc1 O4M 2.1571(11) . yes
Sc1 O11 2.2998(10) . yes
Sc1 O12 2.2894(10) . yes
Sc1 C11 2.6457(14) . ?
Sc1 O21 2.2759(10) . yes
Sc1 O22 2.2943(10) . yes
Sc1 C21 2.6420(14) . ?
O1M H11M 0.839(9) . ?
O1M H12M 0.847(9) . ?
O2M H21M 0.846(9) . ?
O2M H22M 0.848(9) . ?
O3M H31M 0.839(9) . ?
O3M H32M 0.847(9) . ?
O4M H41M 0.843(9) . ?
O4M H42M 0.850(9) . ?
O11 C11 1.2596(18) . ?
O12 C11 1.2584(18) . ?
O13 C18 1.2478(19) . ?
O14 C18 1.2528(19) . ?
C11 C12 1.5000(19) . ?
C12 C13 1.391(2) . ?
C12 C17 1.394(2) . ?
C13 C14 1.3790(19) . ?
C13 F11 1.3421(17) . ?
C14 C15 1.384(2) . ?
C14 F12 1.3486(17) . ?
C15 C16 1.384(2) . ?
C15 C18 1.5212(19) . ?
C16 C17 1.387(2) . ?
C16 F13 1.3429(17) . ?
C17 F14 1.3377(17) . ?
O21 C21 1.2621(18) . ?
O22 C21 1.2571(18) . ?
O23 C28 1.2496(19) . ?
O24 C28 1.2483(19) . ?
C21 C22 1.5003(19) . ?
C22 C23 1.393(2) . ?
C22 C27 1.397(2) . ?
C23 C24 1.385(2) . ?
C23 F21 1.3353(17) . ?
C24 C25 1.387(2) . ?
C24 F22 1.3449(17) . ?
C25 C26 1.387(2) . ?
C25 C28 1.5313(19) . ?
C26 C27 1.381(2) . ?
C26 F23 1.3476(17) . ?
C27 F24 1.3369(17) . ?
N1 H1 0.901(9) . ?
N1 H2 0.901(9) . ?
N1 H3 0.897(9) . ?
N1 H4 0.895(9) . ?
O1W H11W 0.852(9) . ?
O1W H12W 0.867(9) . ?
O2W H21W 0.880(9) . ?
O2W H22W 0.860(9) . ?
O3W H31W 0.859(9) . ?
O3W H32W 0.857(9) . ?
O4W H41W 0.867(9) . ?
O4W H42W 0.867(9) . ?
O5W H51W 0.866(9) . ?
O5W H52W 0.865(9) . ?

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
O1M Sc1 O2M 86.75(5) . . ?
O1M Sc1 O3M 103.18(4) . . ?
O1M Sc1 O4M 153.32(4) . . ?
O1M Sc1 O11 76.81(4) . . ?
O1M Sc1 O12 79.86(4) . . ?
O1M Sc1 C11 76.60(4) . . ?
O1M Sc1 O21 129.81(4) . . ?
O1M Sc1 O22 74.81(4) . . ?
O1M Sc1 C21 102.41(4) . . ?
O2M Sc1 O3M 154.17(4) . . ?
O2M Sc1 O4M 93.94(4) . . ?
O2M Sc1 O11 131.82(4) . . ?
O2M Sc1 O12 75.98(4) . . ?
O2M Sc1 C11 103.93(4) . . ?
O2M Sc1 O21 76.03(4) . . ?
O2M Sc1 O22 83.83(4) . . ?
O2M Sc1 C21 78.74(4) . . ?
O3M Sc1 O11 73.98(4) . . ?
O3M Sc1 O12 128.87(4) . . ?
O3M Sc1 C11 101.57(4) . . ?
O3M Sc1 O21 79.41(4) . . ?
O3M Sc1 O22 76.10(4) . . ?
O3M Sc1 C21 75.87(4) . . ?
O4M Sc1 O3M 87.64(5) . . ?
O4M Sc1 O11 83.07(4) . . ?
O4M Sc1 O12 74.48(4) . . ?
O4M Sc1 C11 77.36(4) . . ?
O4M Sc1 O21 75.77(4) . . ?
O4M Sc1 O22 131.82(4) . . ?
O4M Sc1 C21 103.88(4) . . ?
O11 Sc1 C11 28.42(4) . . ?
O11 Sc1 C21 148.72(4) . . ?
O12 Sc1 O11 56.81(4) . . ?
O12 Sc1 C11 28.39(4) . . ?
O12 Sc1 O22 148.33(4) . . ?
O12 Sc1 C21 154.45(4) . . ?
O21 Sc1 O11 146.49(4) . . ?
O21 Sc1 O12 137.13(4) . . ?
O21 Sc1 C11 153.05(4) . . ?
O21 Sc1 O22 56.92(4) . . ?
O21 Sc1 C21 28.52(4) . . ?
O22 Sc1 O11 132.21(4) . . ?
O22 Sc1 C11 149.86(4) . . ?
O22 Sc1 C21 28.40(4) . . ?
C21 Sc1 C11 177.04(4) . . ?
Sc1 O1M H11M 123.1(11) . . ?
Sc1 O1M H12M 122.7(11) . . ?
H11M O1M H12M 111.1(14) . . ?
Sc1 O2M H21M 123.5(12) . . ?
Sc1 O2M H22M 123.1(12) . . ?
H21M O2M H22M 109.9(15) . . ?
Sc1 O3M H31M 122.8(11) . . ?
Sc1 O3M H32M 126.1(11) . . ?
H31M O3M H32M 108.7(14) . . ?
Sc1 O4M H41M 119.8(12) . . ?
Sc1 O4M H42M 117.8(12) . . ?
H41M O4M H42M 106.2(14) . . ?
C11 O11 Sc1 91.23(8) . . ?
C11 O12 Sc1 91.74(8) . . ?
O11 C11 Sc1 60.35(7) . . ?
O11 C11 C12 120.41(13) . . ?
O12 C11 Sc1 59.87(7) . . ?
O12 C11 O11 120.22(12) . . ?
O12 C11 C12 119.36(13) . . ?
C12 C11 Sc1 179.20(11) . . ?
C13 C12 C11 121.66(13) . . ?
C13 C12 C17 116.29(12) . . ?
C17 C12 C11 122.04(13) . . ?
C14 C13 C12 121.76(13) . . ?
F11 C13 C12 121.32(12) . . ?
F11 C13 C14 116.90(12) . . ?
C13 C14 C15 122.01(13) . . ?
F12 C14 C13 118.29(13) . . ?
F12 C14 C15 119.69(12) . . ?
C14 C15 C18 121.06(13) . . ?
C16 C15 C14 116.58(13) . . ?
C16 C15 C18 122.33(13) . . ?
C15 C16 C17 121.86(13) . . ?
F13 C16 C15 119.75(12) . . ?
F13 C16 C17 118.36(13) . . ?
C16 C17 C12 121.49(13) . . ?
F14 C17 C12 120.88(12) . . ?
F14 C17 C16 117.58(13) . . ?
O13 C18 O14 127.50(13) . . ?
O13 C18 C15 116.97(13) . . ?
O14 C18 C15 115.54(13) . . ?
C21 O21 Sc1 92.07(8) . . ?
C21 O22 Sc1 91.35(8) . . ?
O21 C21 Sc1 59.42(7) . . ?
O21 C21 C22 119.60(13) . . ?
O22 C21 Sc1 60.24(7) . . ?
O22 C21 O21 119.66(12) . . ?
O22 C21 C22 120.74(13) . . ?
C22 C21 Sc1 178.75(10) . . ?
C23 C22 C21 122.02(13) . . ?
C23 C22 C27 116.19(12) . . ?
C27 C22 C21 121.78(13) . . ?
C24 C23 C22 121.55(13) . . ?
F21 C23 C22 120.89(12) . . ?
F21 C23 C24 117.54(13) . . ?
C23 C24 C25 122.31(13) . . ?
F22 C24 C23 118.00(13) . . ?
F22 C24 C25 119.68(13) . . ?
C24 C25 C28 122.34(13) . . ?
C26 C25 C24 115.97(13) . . ?
C26 C25 C28 121.68(13) . . ?
C27 C26 C25 122.39(13) . . ?
F23 C26 C25 119.66(12) . . ?
F23 C26 C27 117.93(13) . . ?
C26 C27 C22 121.57(13) . . ?
F24 C27 C22 120.99(12) . . ?
F24 C27 C26 117.42(13) . . ?
O23 C28 C25 116.25(13) . . ?
O24 C28 O23 127.87(13) . . ?
O24 C28 C25 115.88(13) . . ?
H1 N1 H2 104.8(16) . . ?
H1 N1 H3 112.0(16) . . ?
H1 N1 H4 110.7(15) . . ?
H2 N1 H3 112.4(16) . . ?
H2 N1 H4 110.4(16) . . ?
H3 N1 H4 106.6(16) . . ?
H11W O1W H12W 105.1(15) . . ?
H21W O2W H22W 110.3(15) . . ?
H31W O3W H32W 109.8(16) . . ?
H41W O4W H42W 110.2(16) . . ?
H51W O5W H52W 106.5(16) . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058



