#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:00:00 +0100 (vie 05 de feb de 2021) $
#$Revision: 261611 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/17/7241793.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_7241793
loop_
_publ_author_name
'Prasad, Ram R. R.'
'Pleass, Charlotte'
'Rigg, Amber L.'
'Cordes, David B.'
'Lozinska, Magdalena M.'
'Georgieva, Veselina M.'
'Hoffmann, Frank'
'Slawin, Alexandra M. Z.'
'Wright, Paul A.'
_publ_section_title
;
 Isoreticular chemistry of scandium analogues of the multicomponent
 metal--organic framework MIL-142
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              804
_journal_page_last               812
_journal_paper_doi               10.1039/D0CE01593H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C40 H22 N5 O16 Sc3'
_chemical_formula_sum            'C40 H22 N5 O16 Sc3'
_chemical_formula_weight         963.51
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-09-09
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   28.8727(19)
_cell_length_b                   28.8727(19)
_cell_length_c                   47.845(3)
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.80
_cell_measurement_theta_min      18.40
_cell_volume                     34542(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            122628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         67.980
_diffrn_reflns_theta_min         2.556
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8784.00
_exptl_crystal_recrystallization_method 'solvothermal reaction in DMF/water'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1356P)²+1.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5887
_reflns_number_total             7429
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ce01593h2.cif
_cod_data_source_block           MIL-142Sc-TATB-NH2
_cod_depositor_comments
'Adding full bibliography for 7241791--7241795.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7241793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
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 0.62547(2) 0.75221(2) 0.50582(2) 0.03761(16) Uani 1 1 d . . . . .
Sc2 Sc 0.58600(2) 0.79300(2) 0.56575(2) 0.03613(18) Uani 1 2 d S T P . .
O1 O 0.64036(7) 0.76888(8) 0.57905(4) 0.0531(4) Uani 1 1 d . . . . .
O2 O 0.66255(8) 0.74077(8) 0.54042(4) 0.0549(5) Uani 1 1 d . . . . .
O3 O 0.83110(8) 0.73931(8) 0.80074(4) 0.0582(5) Uani 1 1 d . . . . .
O4 O 0.70052(7) 0.81153(7) 0.49045(4) 0.0571(5) Uani 1 1 d . . . . .
O5 O 0.52815(7) 0.71299(7) 0.55766(4) 0.0575(5) Uani 1 1 d . . . . .
O6 O 0.55020(7) 0.68927(7) 0.51772(4) 0.0546(5) Uani 1 1 d . . . . .
O7 O 0.61312(8) 0.80656(4) 0.52598(4) 0.0368(5) Uani 1 2 d S T P . .
O8 O 0.55657(13) 0.77829(6) 0.60782(6) 0.0664(8) Uani 1 2 d S T P . .
O9 O 0.63857(9) 0.69147(8) 0.48732(4) 0.0656(5) Uani 1 1 d . . . . .
N1 N 0.86595(8) 0.73190(17) 0.61279(6) 0.0590(9) Uani 1 2 d S T P . .
N3 N 0.82722(10) 0.73637(12) 0.65558(5) 0.0637(7) Uani 1 1 d . . . . .
N17 N 0.97262(6) 0.94525(11) 0.46295(7) 0.0449(7) Uani 1 2 d S T P . .
N24 N 0.4425(6) 0.6437(6) 0.5866(3) 0.075(6) Uiso 0.192(10) 1 d D . P A 1
H24A H 0.417108 0.627876 0.602073 0.112 Uiso 0.192(10) 1 calc R U P A 1
H24B H 0.475397 0.678173 0.589123 0.112 Uiso 0.192(10) 1 calc R U P A 1
N24A N 0.4911(12) 0.6028(14) 0.4960(5) 0.306(18) Uiso 0.308(10) 1 d D . P A 2
H24C H 0.526485 0.635096 0.496536 0.459 Uiso 0.308(10) 1 calc R U P A 2
H24D H 0.481887 0.577101 0.480683 0.459 Uiso 0.308(10) 1 calc R U P A 2
C2 C 0.82795(11) 0.73392(14) 0.62771(5) 0.0574(7) Uani 1 1 d . . . . .
C4 C 0.86840(10) 0.7368(2) 0.66841(8) 0.0597(11) Uani 1 2 d S T P . .
C5 C 0.78432(11) 0.73520(14) 0.61205(5) 0.0575(7) Uani 1 1 d . . . . .
C6 C 0.74977(13) 0.74837(17) 0.62601(6) 0.0741(10) Uani 1 1 d . . . . .
H6 H 0.752802 0.754162 0.645630 0.089 Uiso 1 1 calc R U . . .
C7 C 0.71125(13) 0.75289(17) 0.61105(6) 0.0706(9) Uani 1 1 d . . . . .
H7 H 0.687892 0.762008 0.620417 0.085 Uiso 1 1 calc R U . . .
C8 C 0.70656(10) 0.74417(12) 0.58249(5) 0.0507(6) Uani 1 1 d . . . . .
C9 C 0.73987(11) 0.72958(12) 0.56884(5) 0.0526(6) Uani 1 1 d . . . . .
H9 H 0.735967 0.722470 0.549340 0.063 Uiso 1 1 calc R U . . .
C10 C 0.77837(11) 0.72547(13) 0.58362(5) 0.0569(7) Uani 1 1 d . . . . .
H10 H 0.801249 0.715800 0.574183 0.068 Uiso 1 1 calc R U . . .
C11 C 0.66694(10) 0.75164(10) 0.56612(6) 0.0480(6) Uani 1 1 d . . . . .
C12 C 0.86952(10) 0.7390(2) 0.69935(8) 0.0591(10) Uani 1 2 d S T P . .
C13 C 0.82841(12) 0.74042(15) 0.71388(6) 0.0661(9) Uani 1 1 d . . . . .
H13 H 0.799861 0.740355 0.703973 0.079 Uiso 1 1 calc R U . . .
C14 C 0.82930(12) 0.74190(14) 0.74280(6) 0.0617(8) Uani 1 1 d . . . . .
H14 H 0.801226 0.742665 0.752766 0.074 Uiso 1 1 calc R U . . .
C15 C 0.87113(8) 0.74227(17) 0.75726(7) 0.0524(9) Uani 1 2 d S T P . .
C16 C 0.87039(7) 0.74078(15) 0.78850(8) 0.0505(9) Uani 1 2 d S T P . .
C18 C 0.94797(13) 0.97399(7) 0.46343(8) 0.0427(7) Uani 1 2 d S T P . .
C19 C 0.88899(13) 0.94449(7) 0.46609(8) 0.0445(8) Uani 1 2 d S T P . .
C20 C 0.86114(10) 0.88899(10) 0.46866(6) 0.0526(6) Uani 1 1 d . . . . .
H20 H 0.879395 0.869514 0.466341 0.063 Uiso 1 1 calc R U . . .
C21 C 0.80701(10) 0.86217(10) 0.47459(6) 0.0519(6) Uani 1 1 d . . . . .
H21 H 0.788147 0.824281 0.476071 0.062 Uiso 1 1 calc R U . . .
C22 C 0.78023(13) 0.89011(6) 0.47836(7) 0.0417(7) Uani 1 2 d S T P . .
C23 C 0.72312(13) 0.86156(7) 0.48696(7) 0.0449(8) Uani 1 2 d S T P . .
C24 C 0.43147(13) 0.61622(13) 0.55993(7) 0.0786(10) Uani 1 1 d D . . . .
H24 H 0.439844 0.640452 0.575061 0.094 Uiso 0.92(3) 1 calc R U P A 2
C25 C 0.46728(10) 0.62917(11) 0.53813(6) 0.0538(6) Uani 1 1 d D . . . .
C26 C 0.45477(13) 0.59354(14) 0.51662(8) 0.0848(12) Uani 1 1 d D . . . .
H26 H 0.479172 0.601796 0.501588 0.102 Uiso 0.58(3) 1 calc R U P A 1
C27 C 0.51867(10) 0.68068(10) 0.53775(6) 0.0507(6) 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sc Sc 0.3119 1.5331
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Sc1 O2 92.75(8) . . ?
O7 Sc1 O3 95.71(8) . 14_654 ?
O2 Sc1 O3 171.05(8) . 14_654 ?
O7 Sc1 O6 91.97(8) . . ?
O2 Sc1 O6 92.23(8) . . ?
O3 Sc1 O6 90.39(8) 14_654 . ?
O7 Sc1 O4 92.54(8) . . ?
O2 Sc1 O4 90.29(9) . . ?
O3 Sc1 O4 86.44(8) 14_654 . ?
O6 Sc1 O4 174.73(8) . . ?
O7 Sc1 O9 175.65(8) . . ?
O2 Sc1 O9 83.37(8) . . ?
O3 Sc1 O9 88.26(8) 14_654 . ?
O6 Sc1 O9 86.22(8) . . ?
O4 Sc1 O9 89.47(8) . . ?
O7 Sc1 Sc1 30.10(5) . 5_565 ?
O2 Sc1 Sc1 114.52(5) . 5_565 ?
O3 Sc1 Sc1 72.40(6) 14_654 5_565 ?
O6 Sc1 Sc1 110.37(6) . 5_565 ?
O4 Sc1 Sc1 72.66(5) . 5_565 ?
O9 Sc1 Sc1 154.09(6) . 5_565 ?
O7 Sc1 Sc2 29.96(5) . . ?
O2 Sc1 Sc2 71.48(5) . . ?
O3 Sc1 Sc2 117.46(6) 14_654 . ?
O6 Sc1 Sc2 72.45(5) . . ?
O4 Sc1 Sc2 112.77(5) . . ?
O9 Sc1 Sc2 145.86(6) . . ?
Sc1 Sc1 Sc2 60.042(9) 5_565 . ?
O7 Sc2 O5 93.30(7) . 5_565 ?
O7 Sc2 O5 93.30(7) . . ?
O5 Sc2 O5 89.13(12) 5_565 . ?
O7 Sc2 O1 93.90(7) . 5_565 ?
O5 Sc2 O1 90.36(8) 5_565 5_565 ?
O5 Sc2 O1 172.80(8) . 5_565 ?
O7 Sc2 O1 93.90(7) . . ?
O5 Sc2 O1 172.80(8) 5_565 . ?
O5 Sc2 O1 90.36(8) . . ?
O1 Sc2 O1 89.24(11) 5_565 . ?
O7 Sc2 O8 179.53(10) . . ?
O5 Sc2 O8 86.37(8) 5_565 . ?
O5 Sc2 O8 86.37(8) . . ?
O1 Sc2 O8 86.44(8) 5_565 . ?
O1 Sc2 O8 86.43(8) . . ?
O7 Sc2 Sc1 29.964(9) . 5_565 ?
O5 Sc2 Sc1 72.11(5) 5_565 5_565 ?
O5 Sc2 Sc1 113.18(6) . 5_565 ?
O1 Sc2 Sc1 73.42(5) 5_565 5_565 ?
O1 Sc2 Sc1 114.60(6) . 5_565 ?
O8 Sc2 Sc1 150.024(10) . 5_565 ?
O7 Sc2 Sc1 29.961(9) . . ?
O5 Sc2 Sc1 113.18(6) 5_565 . ?
O5 Sc2 Sc1 72.11(5) . . ?
O1 Sc2 Sc1 114.60(5) 5_565 . ?
O1 Sc2 Sc1 73.43(5) . . ?
O8 Sc2 Sc1 150.027(9) . . ?
Sc1 Sc2 Sc1 59.913(17) 5_565 . ?
C11 O1 Sc2 132.86(17) . . ?
C11 O2 Sc1 136.96(17) . . ?
C16 O3 Sc1 133.34(19) . 9_565 ?
C23 O4 Sc1 135.00(18) . . ?
C27 O5 Sc2 135.22(17) . . ?
C27 O6 Sc1 135.38(17) . . ?
Sc2 O7 Sc1 120.08(5) . . ?
Sc2 O7 Sc1 120.07(5) . 5_565 ?
Sc1 O7 Sc1 119.81(10) . 5_565 ?
C2 N1 C2 115.1(3) 6_655 . ?
C4 N3 C2 115.0(2) . . ?
C18 N17 C18 114.9(3) . 2_765 ?
C24 N24 H24A 120.0 . . ?
C24 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C26 N24A H24C 120.0 . . ?
C26 N24A H24D 120.0 . . ?
H24C N24A H24D 120.0 . . ?
N1 C2 N3 124.9(2) . . ?
N1 C2 C5 117.3(2) . . ?
N3 C2 C5 117.9(2) . . ?
N3 C4 N3 125.1(3) 6_655 . ?
N3 C4 C12 117.44(17) 6_655 . ?
N3 C4 C12 117.44(17) . . ?
C10 C5 C6 119.4(2) . . ?
C10 C5 C2 120.9(2) . . ?
C6 C5 C2 119.7(2) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 C11 120.4(2) . . ?
C9 C8 C11 119.7(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C5 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
O2 C11 O1 124.8(2) . . ?
O2 C11 C8 117.8(2) . . ?
O1 C11 C8 117.5(2) . . ?
C13 C12 C13 120.1(4) . 6_655 ?
C13 C12 C4 119.97(18) . . ?
C13 C12 C4 119.97(18) 6_655 . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C14 120.2(3) 6_655 . ?
C14 C15 C16 119.87(17) 6_655 . ?
C14 C15 C16 119.88(17) . . ?
O3 C16 O3 124.4(3) 6_655 . ?
O3 C16 C15 117.77(17) 6_655 . ?
O3 C16 C15 117.77(17) . . ?
N17 C18 N17 125.0(3) 3_675 . ?
N17 C18 C19 117.45(16) 3_675 . ?
N17 C18 C19 117.45(16) . . ?
C20 C19 C20 119.0(3) 5_565 . ?
C20 C19 C18 120.36(16) 5_565 . ?
C20 C19 C18 120.36(16) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C21 119.7(3) . 5_565 ?
C21 C22 C23 120.16(16) . . ?
C21 C22 C23 120.16(15) 5_565 . ?
O4 C23 O4 124.4(3) 5_565 . ?
O4 C23 C22 117.79(16) 5_565 . ?
O4 C23 C22 117.78(16) . . ?
C24 C24 C25 120.61(16) 4_665 . ?
C24 C24 N24 112.6(7) 4_665 . ?
C25 C24 N24 125.8(7) . . ?
C24 C24 H24 119.7 4_665 . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C27 119.9(3) . . ?
C24 C25 C27 121.2(3) . . ?
N24A C26 C25 120.5(14) . . ?
N24A C26 C26 118.8(14) . 4_665 ?
C25 C26 C26 120.49(17) . 4_665 ?
C25 C26 H26 119.8 . . ?
C26 C26 H26 119.8 4_665 . ?
O6 C27 O5 124.1(2) . . ?
O6 C27 C25 118.0(2) . . ?
O5 C27 C25 118.0(2) . . ?
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 O7 2.0199(11) . ?
Sc1 O2 2.0857(17) . ?
Sc1 O3 2.0975(18) 14_654 ?
Sc1 O6 2.0978(18) . ?
Sc1 O4 2.1114(18) . ?
Sc1 O9 2.160(2) . ?
Sc1 Sc1 3.4953(9) 5_565 ?
Sc1 Sc2 3.4999(7) . ?
Sc2 O7 2.020(2) . ?
Sc2 O5 2.1019(18) 5_565 ?
Sc2 O5 2.1020(18) . ?
Sc2 O1 2.1086(18) 5_565 ?
Sc2 O1 2.1086(17) . ?
Sc2 O8 2.143(3) . ?
O1 C11 1.265(3) . ?
O2 C11 1.260(3) . ?
O3 C16 1.258(3) . ?
O4 C23 1.264(2) . ?
O5 C27 1.264(3) . ?
O6 C27 1.258(3) . ?
N1 C2 1.335(3) 6_655 ?
N1 C2 1.335(3) . ?
N3 C4 1.333(3) . ?
N3 C2 1.336(3) . ?
N17 C18 1.336(2) . ?
N17 C18 1.337(2) 2_765 ?
N24 C24 1.451(13) . ?
N24 H24A 0.9800 . ?
N24 H24B 0.9800 . ?
N24A C26 1.366(16) . ?
N24A H24C 0.9800 . ?
N24A H24D 0.9800 . ?
C2 C5 1.482(4) . ?
C4 C12 1.481(5) . ?
C5 C10 1.383(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 C11 1.488(3) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C13 1.393(3) 6_655 ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.495(5) . ?
C18 C19 1.480(5) . ?
C19 C20 1.393(3) 5_565 ?
C19 C20 1.393(3) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.486(5) . ?
C24 C24 1.377(6) 4_665 ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(4) . ?
C25 C27 1.486(3) . ?
C26 C26 1.395(6) 4_665 ?
C26 H26 0.9500 . ?
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
C2 N1 C2 N3 -1.7(7) 6_655 . . . ?
C2 N1 C2 C5 176.3(2) 6_655 . . . ?
C4 N3 C2 N1 0.1(6) . . . . ?
C4 N3 C2 C5 -177.9(4) . . . . ?
C2 N3 C4 N3 1.8(7) . . . 6_655 ?
C2 N3 C4 C12 -179.5(4) . . . . ?
N1 C2 C5 C10 10.8(5) . . . . ?
N3 C2 C5 C10 -171.0(3) . . . . ?
N1 C2 C5 C6 -166.8(4) . . . . ?
N3 C2 C5 C6 11.3(5) . . . . ?
C10 C5 C6 C7 -1.8(6) . . . . ?
C2 C5 C6 C7 175.9(4) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C6 C7 C8 C11 -177.0(3) . . . . ?
C7 C8 C9 C10 -2.0(5) . . . . ?
C11 C8 C9 C10 176.5(3) . . . . ?
C8 C9 C10 C5 0.6(5) . . . . ?
C6 C5 C10 C9 1.3(5) . . . . ?
C2 C5 C10 C9 -176.3(3) . . . . ?
Sc1 O2 C11 O1 10.5(4) . . . . ?
Sc1 O2 C11 C8 -168.9(2) . . . . ?
Sc2 O1 C11 O2 -6.1(4) . . . . ?
Sc2 O1 C11 C8 173.31(18) . . . . ?
C7 C8 C11 O2 -176.7(3) . . . . ?
C9 C8 C11 O2 4.8(4) . . . . ?
C7 C8 C11 O1 3.8(4) . . . . ?
C9 C8 C11 O1 -174.7(3) . . . . ?
N3 C4 C12 C13 179.0(4) 6_655 . . . ?
N3 C4 C12 C13 0.2(7) . . . . ?
N3 C4 C12 C13 -0.2(7) 6_655 . . 6_655 ?
N3 C4 C12 C13 -179.0(4) . . . 6_655 ?
C13 C12 C13 C14 -1.5(8) 6_655 . . . ?
C4 C12 C13 C14 179.3(4) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C14 0.9(7) . . . 6_655 ?
C13 C14 C15 C16 -176.6(4) . . . . ?
Sc1 O3 C16 O3 -26.0(6) 9_565 . . 6_655 ?
Sc1 O3 C16 C15 151.5(3) 9_565 . . . ?
C14 C15 C16 O3 0.1(6) 6_655 . . 6_655 ?
C14 C15 C16 O3 177.6(3) . . . 6_655 ?
C14 C15 C16 O3 -177.6(3) 6_655 . . . ?
C14 C15 C16 O3 -0.1(6) . . . . ?
C18 N17 C18 N17 3.5(7) 2_765 . . 3_675 ?
C18 N17 C18 C19 -173.4(2) 2_765 . . . ?
N17 C18 C19 C20 -1.6(5) 3_675 . . 5_565 ?
N17 C18 C19 C20 175.6(3) . . . 5_565 ?
N17 C18 C19 C20 -175.6(3) 3_675 . . . ?
N17 C18 C19 C20 1.6(5) . . . . ?
C20 C19 C20 C21 -2.1(6) 5_565 . . . ?
C18 C19 C20 C21 172.0(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C21 3.8(6) . . . 5_565 ?
C20 C21 C22 C23 -175.1(3) . . . . ?
Sc1 O4 C23 O4 -6.6(6) . . . 5_565 ?
Sc1 O4 C23 C22 172.9(2) . . . . ?
C21 C22 C23 O4 179.2(3) . . . 5_565 ?
C21 C22 C23 O4 0.4(5) 5_565 . . 5_565 ?
C21 C22 C23 O4 -0.4(5) . . . . ?
C21 C22 C23 O4 -179.2(3) 5_565 . . . ?
C24 C24 C25 C26 -0.6(4) 4_665 . . . ?
N24 C24 C25 C26 167.0(8) . . . . ?
C24 C24 C25 C27 179.49(19) 4_665 . . . ?
N24 C24 C25 C27 -12.9(9) . . . . ?
C24 C25 C26 N24A -174(2) . . . . ?
C27 C25 C26 N24A 6(2) . . . . ?
C24 C25 C26 C26 0.6(4) . . . 4_665 ?
C27 C25 C26 C26 -179.49(18) . . . 4_665 ?
Sc1 O6 C27 O5 -1.0(5) . . . . ?
Sc1 O6 C27 C25 179.45(19) . . . . ?
Sc2 O5 C27 O6 10.7(5) . . . . ?
Sc2 O5 C27 C25 -169.8(2) . . . . ?
C26 C25 C27 O6 -2.1(5) . . . . ?
C24 C25 C27 O6 177.8(3) . . . . ?
C26 C25 C27 O5 178.4(3) . . . . ?
C24 C25 C27 O5 -1.7(5) . . . . ?
