#------------------------------------------------------------------------------
#$Date: 2022-01-27 01:42:50 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244303
loop_
_publ_author_name
'Cheplakova, Anastasia M.'
'Samsonenko, Denis G.'
'Lazarenko, Vladimir'
'Dorovatovskii, Pavel'
'Zubavichus, Yan'
'Khrustalev, Victor N.'
'Rakhmanova, Marianna I.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Synthesis, supramolecular isomerism, and photoluminescence of
 scandium(III) complexes with tetrafluoroterephthalate ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01689J
_journal_year                    2022
_chemical_formula_moiety         'C24 H4 F12 O14 Sc2, 2(H2 O)'
_chemical_formula_sum            'C24 H8 F12 O16 Sc2'
_chemical_formula_weight         870.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                67.45(3)
_cell_angle_beta                 86.97(3)
_cell_angle_gamma                89.01(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0987(10)
_cell_length_b                   15.675(3)
_cell_length_c                   20.124(4)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.0
_cell_measurement_theta_min      2.0
_cell_volume                     1483.3(6)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96260
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.1759
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13774
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        35.279
_diffrn_reflns_theta_max         38.444
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             6031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01689j2.cif
_cod_data_source_block           SN682b
_cod_database_code               7244303
_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.
;
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.865
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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)'
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_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_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
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 ?
