#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:00:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241794.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_7241794
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_absolute_configuration ad
_chemical_formula_moiety         'C58 H38 N O16 Sc3'
_chemical_formula_sum            'C58 H38 N O16 Sc3'
_chemical_formula_weight         1139.80
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_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            6
_cell_length_a                   31.8080(16)
_cell_length_b                   31.8080(16)
_cell_length_c                   16.9754(8)
_cell_measurement_reflns_used    15152
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.90
_cell_measurement_theta_min      18.30
_cell_volume                     14873.8(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1139
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            150898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.067
_diffrn_reflns_theta_min         2.778
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504.00
_exptl_crystal_recrystallization_method
'solvothermal reaction in DMF/HNO3(aq)'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details
;
 Flack x determined using 4073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(3)
_refine_ls_extinction_coef       0.00069(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0839P)²+0.4584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9026
_reflns_number_total             9344
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ce01593h2.cif
_cod_data_source_block           Sc-BTB
_cod_depositor_comments
'Adding full bibliography for 7241791--7241795.cif.'
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7241794
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 +X,+Y,1/2-Z
5 -Y,+X-Y,1/2-Z
6 -X+Y,-X,1/2-Z
7 +Y,+X,1/2+Z
8 -X,-X+Y,1/2+Z
9 +X-Y,-Y,1/2+Z
10 +Y,+X,-Z
11 -X,-X+Y,-Z
12 +X-Y,-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 0.43657(2) 0.50738(2) 0.64651(2) 0.04092(15) Uani 1 1 d . . . . .
Sc2 Sc 0.36264(2) 0.53988(2) 0.750000 0.03682(17) Uani 1 2 d S T P . .
O1 O 0.60350(8) 0.20074(7) 0.33540(10) 0.0491(4) Uani 1 1 d . . . . .
O2 O 0.56492(9) 0.13142(7) 0.40354(11) 0.0569(5) Uani 1 1 d . . . . .
O3 O 0.44051(10) 0.44703(10) 0.68497(13) 0.0653(6) Uani 1 1 d . . . . .
O4 O 0.82982(7) 0.50603(8) 0.34414(11) 0.0496(5) Uani 1 1 d . . . . .
O5 O 0.90265(7) 0.53642(8) 0.40105(12) 0.0580(5) Uani 1 1 d . . . . .
O6 O 0.50851(8) 0.55011(11) 0.68469(13) 0.0643(6) Uani 1 1 d . . . . .
O7 O 0.46634(10) 0.49861(9) 0.53937(12) 0.0647(6) Uani 1 1 d . . . . .
O8 O 0.41089(9) 0.51799(9) 0.750000 0.0359(5) Uani 1 2 d S T P . .
O9 O 0.30313(15) 0.55685(18) 0.750000 0.0793(11) Uani 1 2 d S T P . .
N35 N 0.2166(2) 0.4991(2) 0.750000 0.0957(17) Uani 1 2 d S T P . .
C1 C 0.57885(14) 0.25591(13) 0.750000 0.0396(7) Uani 1 2 d S T P . .
H1 H 0.589141 0.232549 0.750002 0.048 Uiso 1 2 calc R U P . .
C2 C 0.57161(9) 0.27232(9) 0.67866(14) 0.0369(5) Uani 1 1 d . . . . .
C3 C 0.55730(9) 0.30751(9) 0.67900(14) 0.0357(5) Uani 1 1 d . . . . .
H3 H 0.552616 0.319611 0.630606 0.043 Uiso 1 1 calc R U . . .
C4 C 0.54996(12) 0.32473(11) 0.750000 0.0345(6) Uani 1 2 d S T P . .
C5 C 0.57446(9) 0.24931(9) 0.60441(14) 0.0370(5) Uani 1 1 d . . . . .
C6 C 0.59145(9) 0.27497(9) 0.53406(15) 0.0390(5) Uani 1 1 d . . . . .
H6 H 0.601640 0.308593 0.532804 0.047 Uiso 1 1 calc R U . . .
C7 C 0.59371(9) 0.25206(9) 0.46560(14) 0.0386(5) Uani 1 1 d . . . . .
H7 H 0.605660 0.269986 0.418118 0.046 Uiso 1 1 calc R U . . .
C8 C 0.57829(10) 0.20254(9) 0.46726(14) 0.0421(5) Uani 1 1 d . . . . .
C9 C 0.56037(12) 0.17669(10) 0.53673(17) 0.0528(7) Uani 1 1 d . . . . .
H9 H 0.549455 0.142902 0.537794 0.063 Uiso 1 1 calc R U . . .
C10 C 0.55830(12) 0.19955(10) 0.60392(16) 0.0497(6) Uani 1 1 d . . . . .
H10 H 0.545679 0.181264 0.650925 0.060 Uiso 1 1 calc R U . . .
C11 C 0.58244(11) 0.17695(10) 0.39679(15) 0.0451(6) Uani 1 1 d . . . . .
C12 C 0.52857(12) 0.35763(12) 0.750000 0.0374(7) Uani 1 2 d S T P . .
C13 C 0.51654(16) 0.37158(15) 0.68076(18) 0.0700(11) Uani 1 1 d . . . . .
H13 H 0.525380 0.363479 0.632017 0.084 Uiso 1 1 calc R U . . .
C14 C 0.49160(17) 0.39741(16) 0.68054(18) 0.0720(11) Uani 1 1 d . . . . .
H14 H 0.484102 0.407034 0.632002 0.086 Uiso 1 1 calc R U . . .
C15 C 0.47800(14) 0.40883(13) 0.750000 0.0413(7) Uani 1 2 d S T P . .
C16 C 0.45056(14) 0.43599(14) 0.750000 0.0440(8) Uani 1 2 d S T P . .
C17 C 0.80583(14) 0.57037(14) 0.750000 0.0449(8) Uani 1 2 d S T P . .
H17 H 0.835596 0.570164 0.750001 0.054 Uiso 1 2 calc R U P . .
C18 C 0.78467(10) 0.57051(10) 0.67869(14) 0.0423(5) Uani 1 1 d . . . . .
C19 C 0.74111(10) 0.57208(11) 0.67914(16) 0.0450(6) Uani 1 1 d . . . . .
H19 H 0.726564 0.572723 0.630617 0.054 Uiso 1 1 calc R U . . .
C20 C 0.71909(14) 0.57270(15) 0.750000 0.0452(8) Uani 1 2 d S T P . .
C21 C 0.80492(10) 0.56500(10) 0.60293(15) 0.0448(6) Uani 1 1 d . . . . .
C22 C 0.77437(10) 0.53846(10) 0.54120(15) 0.0445(5) Uani 1 1 d . . . . .
H22 H 0.740614 0.527309 0.545267 0.053 Uiso 1 1 calc R U . . .
C23 C 0.79190(10) 0.52799(10) 0.47435(15) 0.0463(6) Uani 1 1 d . . . . .
H23 H 0.770218 0.509470 0.433275 0.056 Uiso 1 1 calc R U . . .
C24 C 0.84124(10) 0.54446(10) 0.46682(15) 0.0455(6) Uani 1 1 d . . . . .
C25 C 0.87257(10) 0.57297(13) 0.52581(19) 0.0590(8) Uani 1 1 d . . . . .
H25 H 0.906510 0.585568 0.520206 0.071 Uiso 1 1 calc R U . . .
C26 C 0.85445(11) 0.58331(13) 0.59368(18) 0.0567(7) Uani 1 1 d . . . . .
H26 H 0.876225 0.603031 0.633797 0.068 Uiso 1 1 calc R U . . .
C27 C 0.85921(9) 0.52824(11) 0.39845(15) 0.0470(6) Uani 1 1 d . . . . .
C28 C 0.67105(15) 0.57099(16) 0.750000 0.0478(8) Uani 1 2 d S T P . .
C29 C 0.6477(2) 0.5684(4) 0.6837(2) 0.154(4) Uani 1 1 d . . . . .
H29 H 0.662548 0.568874 0.634888 0.185 Uiso 1 1 calc R U . . .
C30 C 0.60219(19) 0.5651(3) 0.6825(2) 0.130(3) Uani 1 1 d . . . . .
H30 H 0.587343 0.564487 0.633665 0.156 Uiso 1 1 calc R U . . .
C31 C 0.57953(15) 0.56275(17) 0.750000 0.0509(9) Uani 1 2 d S T P . .
C32 C 0.52906(14) 0.55453(16) 0.750000 0.0483(9) Uani 1 2 d S T P . .
C33 C 0.4694(3) 0.4694(3) 0.500000 0.099(2) Uani 1 2 d S T P . .
H33 H 0.439486 0.439488 0.499996 0.119 Uiso 1 2 calc R U P . .
C34 C 0.2555(2) 0.5414(2) 0.750000 0.0783(15) Uani 1 2 d S T P . .
H34 H 0.248674 0.567257 0.750000 0.094 Uiso 1 2 calc R U P . .
C36 C 0.2190(3) 0.4535(3) 0.750000 0.125(3) Uani 1 2 d S T P . .
H36A H 0.248615 0.459150 0.777140 0.150 Uiso 0.5 1 calc R U P . .
H36B H 0.219517 0.443457 0.695571 0.150 Uiso 0.5 1 calc R U P . .
H36C H 0.190579 0.427849 0.777289 0.150 Uiso 0.5 1 calc R U P . .
C37 C 0.1682(4) 0.4907(4) 0.750000 0.146(4) Uani 1 2 d S T P . .
H37A H 0.167460 0.517754 0.723576 0.175 Uiso 0.5 1 calc R U P . .
H37B H 0.156890 0.488262 0.804421 0.175 Uiso 0.5 1 calc R U P . .
H37C H 0.146913 0.460427 0.722003 0.175 Uiso 0.5 1 calc R U P . .
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
O8 Sc1 O2 90.60(8) . 11_666 ?
O8 Sc1 O3 95.50(8) . . ?
O2 Sc1 O3 173.89(8) 11_666 . ?
O8 Sc1 O6 91.38(9) . . ?
O2 Sc1 O6 92.91(11) 11_666 . ?
O3 Sc1 O6 87.22(11) . . ?
O8 Sc1 O5 93.36(9) . 12_566 ?
O2 Sc1 O5 86.86(9) 11_666 12_566 ?
O3 Sc1 O5 92.50(10) . 12_566 ?
O6 Sc1 O5 175.26(9) . 12_566 ?
O8 Sc1 O7 177.66(11) . . ?
O2 Sc1 O7 88.99(8) 11_666 . ?
O3 Sc1 O7 84.93(9) . . ?
O6 Sc1 O7 86.35(10) . . ?
O5 Sc1 O7 88.92(9) 12_566 . ?
O8 Sc1 Sc2 29.36(5) . . ?
O2 Sc1 Sc2 67.33(6) 11_666 . ?
O3 Sc1 Sc2 118.35(7) . . ?
O6 Sc1 Sc2 109.39(7) . . ?
O5 Sc1 Sc2 74.89(6) 12_566 . ?
O7 Sc1 Sc2 151.59(6) . . ?
O8 Sc1 Sc1 30.33(5) . 4_556 ?
O2 Sc1 Sc1 114.04(6) 11_666 4_556 ?
O3 Sc1 Sc1 71.79(6) . 4_556 ?
O6 Sc1 Sc1 71.99(6) . 4_556 ?
O5 Sc1 Sc1 112.41(6) 12_566 4_556 ?
O7 Sc1 Sc1 148.53(6) . 4_556 ?
Sc2 Sc1 Sc1 59.687(9) . 4_556 ?
O8 Sc2 O4 92.61(8) . 12_566 ?
O8 Sc2 O4 92.61(8) . 9_565 ?
O4 Sc2 O4 99.12(13) 12_566 9_565 ?
O8 Sc2 O1 98.69(8) . 8_665 ?
O4 Sc2 O1 166.91(8) 12_566 8_665 ?
O4 Sc2 O1 87.01(8) 9_565 8_665 ?
O8 Sc2 O1 98.69(8) . 11_666 ?
O4 Sc2 O1 87.01(8) 12_566 11_666 ?
O4 Sc2 O1 166.91(8) 9_565 11_666 ?
O1 Sc2 O1 84.78(11) 8_665 11_666 ?
O8 Sc2 O9 174.43(15) . . ?
O4 Sc2 O9 83.79(10) 12_566 . ?
O4 Sc2 O9 83.79(10) 9_565 . ?
O1 Sc2 O9 85.40(11) 8_665 . ?
O1 Sc2 O9 85.40(11) 11_666 . ?
O8 Sc2 Sc1 30.316(9) . . ?
O4 Sc2 Sc1 70.08(6) 12_566 . ?
O4 Sc2 Sc1 115.32(6) 9_565 . ?
O1 Sc2 Sc1 117.77(6) 8_665 . ?
O1 Sc2 Sc1 77.61(5) 11_666 . ?
O9 Sc2 Sc1 149.30(2) . . ?
O8 Sc2 Sc1 30.316(9) . 4_556 ?
O4 Sc2 Sc1 115.32(6) 12_566 4_556 ?
O4 Sc2 Sc1 70.08(6) 9_565 4_556 ?
O1 Sc2 Sc1 77.61(5) 8_665 4_556 ?
O1 Sc2 Sc1 117.78(6) 11_666 4_556 ?
O9 Sc2 Sc1 149.29(2) . 4_556 ?
Sc1 Sc2 Sc1 60.627(17) . 4_556 ?
C11 O1 Sc2 123.70(17) . 8_654 ?
C11 O2 Sc1 144.21(19) . 11_656 ?
C16 O3 Sc1 132.6(2) . . ?
C27 O4 Sc2 138.08(19) . 9_664 ?
C27 O5 Sc1 126.99(19) . 12_666 ?
C32 O6 Sc1 133.0(2) . . ?
C33 O7 Sc1 142.9(4) . . ?
Sc2 O8 Sc1 120.32(5) . . ?
Sc2 O8 Sc1 120.32(5) . 4_556 ?
Sc1 O8 Sc1 119.34(10) . 4_556 ?
C34 O9 Sc2 149.3(4) . . ?
C34 N35 C37 125.1(8) . . ?
C34 N35 C36 121.6(7) . . ?
C37 N35 C36 113.3(7) . . ?
C2 C1 C2 122.3(3) . 4_556 ?
C2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 4_556 . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 C5 119.7(2) . . ?
C3 C2 C5 121.4(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C3 120.1(3) 4_556 . ?
C3 C4 C12 119.76(15) 4_556 . ?
C3 C4 C12 119.76(15) . . ?
C6 C5 C10 118.2(2) . . ?
C6 C5 C2 122.7(2) . . ?
C10 C5 C2 119.0(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 C11 118.8(2) . . ?
C7 C8 C11 121.5(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 121.1(2) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
O1 C11 O2 123.7(2) . . ?
O1 C11 C8 120.0(2) . . ?
O2 C11 C8 116.2(2) . . ?
C13 C12 C13 117.3(3) 4_556 . ?
C13 C12 C4 121.25(16) 4_556 . ?
C13 C12 C4 121.24(16) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C14 119.3(3) . 4_556 ?
C14 C15 C16 120.30(16) . . ?
C14 C15 C16 120.30(16) 4_556 . ?
O3 C16 O3 124.5(3) . 4_556 ?
O3 C16 C15 117.76(16) . . ?
O3 C16 C15 117.76(16) 4_556 . ?
C18 C17 C18 121.7(3) . 4_556 ?
C18 C17 H17 119.2 . . ?
C18 C17 H17 119.2 4_556 . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 C21 121.0(3) . . ?
C19 C18 C21 120.0(2) . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C19 118.9(3) . 4_556 ?
C19 C20 C28 120.52(17) . . ?
C19 C20 C28 120.52(17) 4_556 . ?
C26 C21 C22 118.1(2) . . ?
C26 C21 C18 121.0(2) . . ?
C22 C21 C18 120.7(2) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 C27 120.9(2) . . ?
C23 C24 C27 119.7(2) . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.6(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O4 C27 O5 124.7(2) . . ?
O4 C27 C24 117.4(2) . . ?
O5 C27 C24 117.8(2) . . ?
C29 C28 C29 115.8(5) . 4_556 ?
C29 C28 C20 122.0(2) . . ?
C29 C28 C20 122.0(2) 4_556 . ?
C28 C29 C30 122.8(4) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C30 118.1(4) 4_556 . ?
C30 C31 C32 120.9(2) 4_556 . ?
C30 C31 C32 120.9(2) . . ?
O6 C32 O6 123.5(3) . 4_556 ?
O6 C32 C31 118.23(17) . . ?
O6 C32 C31 118.23(17) 4_556 . ?
O7 C33 O7 138.9(10) . 10_556 ?
O7 C33 H33 110.6 . . ?
O7 C33 H33 110.6 10_556 . ?
N35 C34 O9 134.4(6) . . ?
N35 C34 H34 112.8 . . ?
O9 C34 H34 112.8 . . ?
N35 C36 H36A 109.5 . . ?
N35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N35 C36 H36A 109.5(13) . 4_556 ?
H36A C36 H36A 56.1 . 4_556 ?
H36B C36 H36A 56.4 . 4_556 ?
H36C C36 H36A 141.1 . 4_556 ?
N35 C36 H36B 109.475(9) . 4_556 ?
H36A C36 H36B 56.4 . 4_556 ?
H36B C36 H36B 141.1 . 4_556 ?
H36C C36 H36B 56.1 . 4_556 ?
H36A C36 H36B 109.5 4_556 4_556 ?
N35 C36 H36C 109.5(13) . 4_556 ?
H36A C36 H36C 141.1 . 4_556 ?
H36B C36 H36C 56.1 . 4_556 ?
H36C C36 H36C 56.4 . 4_556 ?
H36A C36 H36C 109.5 4_556 4_556 ?
H36B C36 H36C 109.5 4_556 4_556 ?
N35 C37 H37A 109.5 . . ?
N35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N35 C37 H37A 109.5(14) . 4_556 ?
H37A C37 H37A 54.5 . 4_556 ?
H37B C37 H37A 58.0 . 4_556 ?
H37C C37 H37A 141.0 . 4_556 ?
N35 C37 H37B 109.47(6) . 4_556 ?
H37A C37 H37B 58.0 . 4_556 ?
H37B C37 H37B 141.0 . 4_556 ?
H37C C37 H37B 54.5 . 4_556 ?
H37A C37 H37B 109.5 4_556 4_556 ?
N35 C37 H37C 109.5(14) . 4_556 ?
H37A C37 H37C 141.0 . 4_556 ?
H37B C37 H37C 54.5 . 4_556 ?
H37C C37 H37C 58.0 . 4_556 ?
H37A C37 H37C 109.5 4_556 4_556 ?
H37B C37 H37C 109.5 4_556 4_556 ?
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 O8 2.0353(12) . ?
Sc1 O2 2.085(2) 11_666 ?
Sc1 O3 2.090(2) . ?
Sc1 O6 2.096(2) . ?
Sc1 O5 2.117(2) 12_566 ?
Sc1 O7 2.133(2) . ?
Sc1 Sc2 3.4807(7) . ?
Sc1 Sc1 3.5137(8) 4_556 ?
Sc2 O8 1.977(2) . ?
Sc2 O4 2.0997(19) 12_566 ?
Sc2 O4 2.0997(19) 9_565 ?
Sc2 O1 2.150(2) 8_665 ?
Sc2 O1 2.150(2) 11_666 ?
Sc2 O9 2.212(3) . ?
O1 C11 1.265(3) . ?
O2 C11 1.270(3) . ?
O3 C16 1.248(3) . ?
O4 C27 1.250(3) . ?
O5 C27 1.272(3) . ?
O6 C32 1.259(3) . ?
O7 C33 1.188(4) . ?
O9 C34 1.340(7) . ?
N35 C34 1.295(8) . ?
N35 C37 1.425(11) . ?
N35 C36 1.491(10) . ?
C1 C2 1.383(3) . ?
C1 C2 1.383(3) 4_556 ?
C1 H1 0.9500 . ?
C2 C3 1.403(3) . ?
C2 C5 1.483(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C12 1.507(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.399(4) . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 C11 1.490(3) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.376(3) 4_556 ?
C12 C13 1.376(3) . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.504(5) . ?
C17 C18 1.386(3) . ?
C17 C18 1.386(3) 4_556 ?
C17 H17 0.9500 . ?
C18 C19 1.411(4) . ?
C18 C21 1.487(4) . ?
C19 C20 1.397(3) . ?
C19 H19 0.9500 . ?
C20 C28 1.502(5) . ?
C21 C26 1.389(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 C27 1.495(4) . ?
C25 C26 1.399(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.329(5) . ?
C28 C29 1.329(5) 4_556 ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.335(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.492(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36A 0.98(6) 4_556 ?
C36 H36B 0.9800 4_556 ?
C36 H36C 0.98(6) 4_556 ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37A 0.98(6) 4_556 ?
C37 H37B 0.980(2) 4_556 ?
C37 H37C 0.98(6) 4_556 ?
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 C1 C2 C3 1.2(5) 4_556 . . . ?
C2 C1 C2 C5 -173.0(2) 4_556 . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C5 C2 C3 C4 173.2(3) . . . . ?
C2 C3 C4 C3 0.7(5) . . . 4_556 ?
C2 C3 C4 C12 -172.3(3) . . . . ?
C1 C2 C5 C6 -147.2(3) . . . . ?
C3 C2 C5 C6 38.7(4) . . . . ?
C1 C2 C5 C10 34.5(4) . . . . ?
C3 C2 C5 C10 -139.5(3) . . . . ?
C10 C5 C6 C7 -1.9(4) . . . . ?
C2 C5 C6 C7 179.8(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C11 -176.7(2) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C11 C8 C9 C10 176.7(3) . . . . ?
C8 C9 C10 C5 -0.5(5) . . . . ?
C6 C5 C10 C9 1.9(4) . . . . ?
C2 C5 C10 C9 -179.8(3) . . . . ?
Sc2 O1 C11 O2 -23.8(4) 8_654 . . . ?
Sc2 O1 C11 C8 154.6(2) 8_654 . . . ?
Sc1 O2 C11 O1 13.5(6) 11_656 . . . ?
Sc1 O2 C11 C8 -164.9(3) 11_656 . . . ?
C9 C8 C11 O1 -172.3(3) . . . . ?
C7 C8 C11 O1 5.2(4) . . . . ?
C9 C8 C11 O2 6.2(4) . . . . ?
C7 C8 C11 O2 -176.3(3) . . . . ?
C3 C4 C12 C13 0.8(5) 4_556 . . 4_556 ?
C3 C4 C12 C13 173.7(3) . . . 4_556 ?
C3 C4 C12 C13 -173.7(3) 4_556 . . . ?
C3 C4 C12 C13 -0.7(5) . . . . ?
C13 C12 C13 C14 -2.2(8) 4_556 . . . ?
C4 C12 C13 C14 172.5(4) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 C14 4.0(8) . . . 4_556 ?
C13 C14 C15 C16 -179.1(4) . . . . ?
Sc1 O3 C16 O3 33.4(7) . . . 4_556 ?
Sc1 O3 C16 C15 -144.6(3) . . . . ?
C14 C15 C16 O3 0.7(6) . . . . ?
C14 C15 C16 O3 177.5(4) 4_556 . . . ?
C14 C15 C16 O3 -177.5(4) . . . 4_556 ?
C14 C15 C16 O3 -0.7(6) 4_556 . . 4_556 ?
C18 C17 C18 C19 1.6(6) 4_556 . . . ?
C18 C17 C18 C21 -173.4(2) 4_556 . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C21 C18 C19 C20 174.0(3) . . . . ?
C18 C19 C20 C19 0.4(6) . . . 4_556 ?
C18 C19 C20 C28 -175.9(3) . . . . ?
C17 C18 C21 C26 -32.9(4) . . . . ?
C19 C18 C21 C26 152.1(3) . . . . ?
C17 C18 C21 C22 142.7(3) . . . . ?
C19 C18 C21 C22 -32.2(4) . . . . ?
C26 C21 C22 C23 3.7(4) . . . . ?
C18 C21 C22 C23 -172.0(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 -2.5(5) . . . . ?
C22 C23 C24 C27 173.0(3) . . . . ?
C23 C24 C25 C26 2.7(5) . . . . ?
C27 C24 C25 C26 -172.8(3) . . . . ?
C22 C21 C26 C25 -3.4(5) . . . . ?
C18 C21 C26 C25 172.3(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
Sc2 O4 C27 O5 16.0(5) 9_664 . . . ?
Sc2 O4 C27 C24 -161.3(2) 9_664 . . . ?
Sc1 O5 C27 O4 -30.7(4) 12_666 . . . ?
Sc1 O5 C27 C24 146.6(2) 12_666 . . . ?
C25 C24 C27 O4 -174.2(3) . . . . ?
C23 C24 C27 O4 10.4(4) . . . . ?
C25 C24 C27 O5 8.4(4) . . . . ?
C23 C24 C27 O5 -167.1(3) . . . . ?
C19 C20 C28 C29 0.6(8) . . . . ?
C19 C20 C28 C29 -175.7(6) 4_556 . . . ?
C19 C20 C28 C29 175.7(6) . . . 4_556 ?
C19 C20 C28 C29 -0.6(8) 4_556 . . 4_556 ?
C29 C28 C29 C30 2.4(15) 4_556 . . . ?
C20 C28 C29 C30 177.7(7) . . . . ?
C28 C29 C30 C31 -2.2(13) . . . . ?
C29 C30 C31 C30 1.9(13) . . . 4_556 ?
C29 C30 C31 C32 -174.2(7) . . . . ?
Sc1 O6 C32 O6 -32.5(7) . . . 4_556 ?
Sc1 O6 C32 C31 144.0(3) . . . . ?
C30 C31 C32 O6 -176.4(5) 4_556 . . . ?
C30 C31 C32 O6 -0.4(7) . . . . ?
C30 C31 C32 O6 0.4(7) 4_556 . . 4_556 ?
C30 C31 C32 O6 176.4(5) . . . 4_556 ?
Sc1 O7 C33 O7 -140.7(5) . . . 10_556 ?
C37 N35 C34 O9 180.0 . . . . ?
C36 N35 C34 O9 0.0 . . . . ?
Sc2 O9 C34 N35 0.0 . . . . ?
