# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MIL-142Sc-TATB
_database_code_depnum_ccdc_archive 'CCDC 2039587'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H21 N4 O16 Sc3'
_chemical_formula_moiety         'C40 H21 N4 O16 Sc3'
_chemical_formula_weight         948.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        R-3m
_space_group_name_Hall           '-R 3 2"'
_space_group_IT_number           166
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'
#------------------------------------------------------------------------------
_cell_length_a                   28.8613(2)
_cell_length_b                   28.8613(2)
_cell_length_c                   47.8704(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     34532.6(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    29617
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      73.81
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    0.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8640.00
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            134096
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_theta_max         75.617
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       59
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8445
_reflns_number_gt                6821
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1613
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8445
_refine_ls_number_parameters     304
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0933P)²+54.4024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.20674(2) 0.29190(2) 0.66242(2) 0.05290(16) Uani 1 1 d . . . . .
Sc2 Sc 0.12604(2) 0.25208(2) 0.60299(2) 0.03989(15) Uani 1 2 d S T P . .
O1 O 0.20380(7) 0.30537(7) 0.58887(4) 0.0572(4) Uani 1 1 d . . . . .
O2 O 0.25404(7) 0.32784(7) 0.62723(4) 0.0610(5) Uani 1 1 d . . . . .
O3 O 0.42547(9) 0.49700(11) 0.36771(4) 0.0806(7) Uani 1 1 d . . . . .
O4 O 0.22203(8) 0.36690(7) 0.67727(4) 0.0640(5) Uani 1 1 d . . . . .
O5 O 0.14802(10) 0.19402(7) 0.61057(4) 0.0701(6) Uani 1 1 d . . . . .
O6 O 0.13949(4) 0.27898(8) 0.64239(4) 0.0454(5) Uani 1 2 d S T P . .
O7 O 0.19333(8) 0.21618(7) 0.65048(4) 0.0579(4) Uani 1 1 d . . . . .
O8 O 0.28163(12) 0.30483(10) 0.67951(5) 0.0988(9) Uani 1 1 d . . . . .
O9 O 0.11066(6) 0.22132(11) 0.56026(5) 0.0607(7) Uani 1 2 d S T P . .
N1 N 0.46577(7) 0.53423(7) 0.55617(6) 0.0584(8) Uani 1 2 d S T P . .
N3 N 0.42420(9) 0.49407(10) 0.51318(4) 0.0640(6) Uani 1 1 d . . . . .
N17 N 0.36074(5) 0.63926(5) 0.70320(6) 0.0474(6) Uani 1 2 d S T P . .
C2 C 0.42686(11) 0.49560(11) 0.54124(5) 0.0573(6) Uani 1 1 d . . . . .
C4 C 0.46503(10) 0.53497(10) 0.50025(7) 0.0644(10) Uani 1 2 d S T P . .
C5 C 0.38112(11) 0.45208(11) 0.55658(5) 0.0585(6) Uani 1 1 d . . . . .
C6 C 0.33318(13) 0.41850(14) 0.54290(6) 0.0891(12) Uani 1 1 d . . . . .
H6 H 0.330216 0.422268 0.523366 0.107 Uiso 1 1 calc R U . . .
C7 C 0.29035(12) 0.38013(15) 0.55748(6) 0.0827(11) Uani 1 1 d . . . . .
H7 H 0.257577 0.357864 0.548077 0.099 Uiso 1 1 calc R U . . .
C8 C 0.29447(10) 0.37354(10) 0.58579(5) 0.0521(6) Uani 1 1 d . . . . .
C9 C 0.34211(10) 0.40608(10) 0.59933(5) 0.0560(6) Uani 1 1 d . . . . .
H9 H 0.345285 0.401333 0.618735 0.067 Uiso 1 1 calc R U . . .
C10 C 0.38551(11) 0.44577(10) 0.58479(5) 0.0570(6) Uani 1 1 d . . . . .
H10 H 0.418071 0.468454 0.594270 0.068 Uiso 1 1 calc R U . . .
C11 C 0.24747(10) 0.33247(9) 0.60171(5) 0.0499(5) Uani 1 1 d . . . . .
C12 C 0.46428(10) 0.53572(10) 0.46918(7) 0.0656(10) Uani 1 2 d S T P . .
C13 C 0.42250(13) 0.49453(14) 0.45467(6) 0.0743(9) Uani 1 1 d . . . . .
H13 H 0.394016 0.465903 0.464541 0.089 Uiso 1 1 calc R U . . .
C14 C 0.42229(14) 0.49513(15) 0.42589(6) 0.0759(9) Uani 1 1 d . . . . .
H14 H 0.394003 0.466443 0.415948 0.091 Uiso 1 1 calc R U . . .
C15 C 0.46289(9) 0.53711(9) 0.41146(7) 0.0714(12) Uani 1 2 d S T P . .
C16 C 0.46354(8) 0.53646(8) 0.37988(8) 0.0728(13) Uani 1 2 d S T P . .
C18 C 0.30727(6) 0.61455(13) 0.70312(7) 0.0468(7) Uani 1 2 d S T P . .
C19 C 0.27787(6) 0.55573(13) 0.70055(7) 0.0461(7) Uani 1 2 d S T P . .
C20 C 0.30564(10) 0.52811(10) 0.69806(6) 0.0563(6) Uani 1 1 d . . . . .
H20 H 0.343353 0.546447 0.700488 0.068 Uiso 1 1 calc R U . . .
C21 C 0.27840(10) 0.47381(10) 0.69203(6) 0.0554(6) Uani 1 1 d . . . . .
H21 H 0.297487 0.455036 0.690258 0.066 Uiso 1 1 calc R U . . .
C22 C 0.22353(6) 0.44706(13) 0.68862(7) 0.0485(7) Uani 1 2 d S T P . .
C23 C 0.19456(7) 0.38911(13) 0.68063(7) 0.0514(8) Uani 1 2 d S T P . .
C24 C 0.19336(13) 0.12052(11) 0.65211(6) 0.0634(7) Uani 1 1 d . . . . .
H24 H 0.210073 0.145315 0.666923 0.076 Uiso 1 1 calc R U . . .
C25 C 0.16903(11) 0.13236(10) 0.63057(5) 0.0532(6) Uani 1 1 d . . . . .
C26 C 0.14451(14) 0.09605(11) 0.60934(6) 0.0713(9) Uani 1 1 d . . . . .
H26 H 0.127479 0.103919 0.594597 0.086 Uiso 1 1 calc R U . . .
C27 C 0.17036(11) 0.18481(10) 0.63054(5) 0.0543(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O6 2.0253(11) . ?
Sc1 O2 2.0885(18) . ?
Sc1 O3 2.095(2) 8 ?
Sc1 O7 2.0992(17) . ?
Sc1 O4 2.1050(17) . ?
Sc1 O8 2.162(2) . ?
Sc1 Sc2 3.4874(7) . ?
Sc1 Sc1 3.5091(11) 6 ?
Sc2 O6 2.002(2) . ?
Sc2 O5 2.0987(18) . ?
Sc2 O5 2.0987(18) 6 ?
Sc2 O1 2.0993(17) 6 ?
Sc2 O1 2.0994(17) . ?
Sc2 O9 2.185(2) . ?
O1 C11 1.262(3) . ?
O2 C11 1.253(3) . ?
O3 C16 1.262(3) . ?
O4 C23 1.254(2) . ?
O5 C27 1.254(3) . ?
O7 C27 1.253(3) . ?
N1 C2 1.328(3) . ?
N1 C2 1.328(3) 4_665 ?
N3 C4 1.332(3) . ?
N3 C2 1.345(3) . ?
N17 C18 1.338(2) 2_665 ?
N17 C18 1.338(2) . ?
C2 C5 1.484(4) . ?
C4 C12 1.488(5) . ?
C5 C10 1.377(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.369(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 C11 1.489(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.384(4) . ?
C12 C13 1.384(4) 4_665 ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.512(5) . ?
C18 C19 1.475(4) . ?
C19 C20 1.390(3) . ?
C19 C20 1.390(3) 6 ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.498(5) . ?
C24 C24 1.376(5) 5 ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 C27 1.495(3) . ?
C26 C26 1.374(5) 5 ?
C26 H26 0.9500 . ?

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
O6 Sc1 O2 92.17(8) . . ?
O6 Sc1 O3 95.61(9) . 8 ?
O2 Sc1 O3 171.65(9) . 8 ?
O6 Sc1 O7 91.06(8) . . ?
O2 Sc1 O7 91.83(8) . . ?
O3 Sc1 O7 91.07(8) 8 . ?
O6 Sc1 O4 92.18(8) . . ?
O2 Sc1 O4 90.74(8) . . ?
O3 Sc1 O4 85.94(8) 8 . ?
O7 Sc1 O4 175.79(7) . . ?
O6 Sc1 O8 173.90(9) . . ?
O2 Sc1 O8 82.57(10) . . ?
O3 Sc1 O8 89.82(11) 8 . ?
O7 Sc1 O8 86.03(8) . . ?
O4 Sc1 O8 90.99(8) . . ?
O6 Sc1 Sc2 29.83(5) . . ?
O2 Sc1 Sc2 70.65(5) . . ?
O3 Sc1 Sc2 117.70(8) 8 . ?
O7 Sc1 Sc2 71.92(5) . . ?
O4 Sc1 Sc2 112.12(5) . . ?
O8 Sc1 Sc2 144.19(7) . . ?
O6 Sc1 Sc1 29.97(5) . 6 ?
O2 Sc1 Sc1 113.91(5) . 6 ?
O3 Sc1 Sc1 72.33(7) 8 6 ?
O7 Sc1 Sc1 109.64(6) . 6 ?
O4 Sc1 Sc1 72.27(6) . 6 ?
O8 Sc1 Sc1 155.99(7) . 6 ?
Sc2 Sc1 Sc1 59.796(10) . 6 ?
O6 Sc2 O5 93.98(7) . . ?
O6 Sc2 O5 93.98(7) . 6 ?
O5 Sc2 O5 89.10(14) . 6 ?
O6 Sc2 O1 95.18(7) . 6 ?
O5 Sc2 O1 170.84(7) . 6 ?
O5 Sc2 O1 90.08(9) 6 6 ?
O6 Sc2 O1 95.18(7) . . ?
O5 Sc2 O1 90.08(9) . . ?
O5 Sc2 O1 170.84(7) 6 . ?
O1 Sc2 O1 89.28(11) 6 . ?
O6 Sc2 O9 179.02(10) . . ?
O5 Sc2 O9 85.33(7) . . ?
O5 Sc2 O9 85.33(8) 6 . ?
O1 Sc2 O9 85.51(7) 6 . ?
O1 Sc2 O9 85.52(7) . . ?
O6 Sc2 Sc1 30.207(10) . . ?
O5 Sc2 Sc1 72.75(5) . . ?
O5 Sc2 Sc1 114.16(6) 6 . ?
O1 Sc2 Sc1 115.79(5) 6 . ?
O1 Sc2 Sc1 74.22(5) . . ?
O9 Sc2 Sc1 149.769(11) . . ?
O6 Sc2 Sc1 30.207(10) . 6 ?
O5 Sc2 Sc1 114.16(6) . 6 ?
O5 Sc2 Sc1 72.74(5) 6 6 ?
O1 Sc2 Sc1 74.23(5) 6 6 ?
O1 Sc2 Sc1 115.79(5) . 6 ?
O9 Sc2 Sc1 149.769(11) . 6 ?
Sc1 Sc2 Sc1 60.41(2) . 6 ?
C11 O1 Sc2 131.90(17) . . ?
C11 O2 Sc1 137.98(17) . . ?
C16 O3 Sc1 133.4(2) . 15_554 ?
C23 O4 Sc1 135.05(19) . . ?
C27 O5 Sc2 133.94(16) . . ?
Sc2 O6 Sc1 119.96(5) . . ?
Sc2 O6 Sc1 119.97(5) . 6 ?
Sc1 O6 Sc1 120.06(10) . 6 ?
C27 O7 Sc1 135.66(17) . . ?
C2 N1 C2 114.9(3) . 4_665 ?
C4 N3 C2 115.1(2) . . ?
C18 N17 C18 115.0(3) 2_665 . ?
N1 C2 N3 125.1(2) . . ?
N1 C2 C5 117.7(2) . . ?
N3 C2 C5 117.0(2) . . ?
N3 C4 N3 124.6(3) . 4_665 ?
N3 C4 C12 117.69(16) . . ?
N3 C4 C12 117.70(16) 4_665 . ?
C10 C5 C6 119.6(2) . . ?
C10 C5 C2 119.7(2) . . ?
C6 C5 C2 120.7(2) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 C11 120.2(2) . . ?
C7 C8 C11 120.3(2) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 119.7(2) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
O2 C11 O1 124.5(2) . . ?
O2 C11 C8 117.2(2) . . ?
O1 C11 C8 118.3(2) . . ?
C13 C12 C13 119.7(4) . 4_665 ?
C13 C12 C4 120.12(18) . . ?
C13 C12 C4 120.13(18) 4_665 . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C14 119.7(4) 4_665 . ?
C14 C15 C16 120.04(18) 4_665 . ?
C14 C15 C16 120.05(18) . . ?
O3 C16 O3 124.9(3) . 4_665 ?
O3 C16 C15 117.53(17) . . ?
O3 C16 C15 117.54(18) 4_665 . ?
N17 C18 N17 125.0(3) 3_565 . ?
N17 C18 C19 117.41(16) 3_565 . ?
N17 C18 C19 117.41(16) . . ?
C20 C19 C20 119.4(3) . 6 ?
C20 C19 C18 120.15(16) . . ?
C20 C19 C18 120.15(15) 6 . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C21 120.2(3) 6 . ?
C21 C22 C23 119.88(16) 6 . ?
C21 C22 C23 119.88(15) . . ?
O4 C23 O4 125.1(3) . 6 ?
O4 C23 C22 117.43(16) . . ?
O4 C23 C22 117.43(16) 6 . ?
C24 C24 C25 120.06(15) 5 . ?
C24 C24 H24 120.0 5 . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C27 120.9(2) . . ?
C24 C25 C27 119.5(2) . . ?
C26 C26 C25 120.32(15) 5 . ?
C26 C26 H26 119.8 5 . ?
C25 C26 H26 119.8 . . ?
O7 C27 O5 124.8(2) . . ?
O7 C27 C25 117.9(2) . . ?
O5 C27 C25 117.4(2) . . ?

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 -0.8(6) 4_665 . . . ?
C2 N1 C2 C5 -177.3(2) 4_665 . . . ?
C4 N3 C2 N1 0.9(5) . . . . ?
C4 N3 C2 C5 177.4(3) . . . . ?
C2 N3 C4 N3 -1.1(7) . . . 4_665 ?
C2 N3 C4 C12 -179.7(4) . . . . ?
N1 C2 C5 C10 -15.0(5) . . . . ?
N3 C2 C5 C10 168.2(3) . . . . ?
N1 C2 C5 C6 163.1(4) . . . . ?
N3 C2 C5 C6 -13.7(5) . . . . ?
C10 C5 C6 C7 1.2(6) . . . . ?
C2 C5 C6 C7 -176.8(4) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C6 C7 C8 C11 178.8(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C11 C8 C9 C10 -177.7(3) . . . . ?
C6 C5 C10 C9 -0.1(5) . . . . ?
C2 C5 C10 C9 178.0(3) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
Sc1 O2 C11 O1 -13.0(4) . . . . ?
Sc1 O2 C11 C8 165.89(19) . . . . ?
Sc2 O1 C11 O2 8.6(4) . . . . ?
Sc2 O1 C11 C8 -170.24(17) . . . . ?
C9 C8 C11 O2 -2.6(4) . . . . ?
C7 C8 C11 O2 178.8(3) . . . . ?
C9 C8 C11 O1 176.4(3) . . . . ?
C7 C8 C11 O1 -2.2(4) . . . . ?
N3 C4 C12 C13 -0.8(7) . . . . ?
N3 C4 C12 C13 -179.5(4) 4_665 . . . ?
N3 C4 C12 C13 179.5(4) . . . 4_665 ?
N3 C4 C12 C13 0.8(7) 4_665 . . 4_665 ?
C13 C12 C13 C14 0.4(7) 4_665 . . . ?
C4 C12 C13 C14 -179.3(4) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C14 2.3(7) . . . 4_665 ?
C13 C14 C15 C16 177.6(4) . . . . ?
Sc1 O3 C16 O3 24.8(7) 15_554 . . 4_665 ?
Sc1 O3 C16 C15 -152.6(3) 15_554 . . . ?
C14 C15 C16 O3 176.5(4) 4_665 . . . ?
C14 C15 C16 O3 1.2(6) . . . . ?
C14 C15 C16 O3 -1.2(6) 4_665 . . 4_665 ?
C14 C15 C16 O3 -176.5(4) . . . 4_665 ?
C18 N17 C18 N17 -0.6(7) 2_665 . . 3_565 ?
C18 N17 C18 C19 174.4(2) 2_665 . . . ?
N17 C18 C19 C20 174.8(3) 3_565 . . . ?
N17 C18 C19 C20 -0.6(5) . . . . ?
N17 C18 C19 C20 0.6(5) 3_565 . . 6 ?
N17 C18 C19 C20 -174.8(3) . . . 6 ?
C20 C19 C20 C21 2.5(5) 6 . . . ?
C18 C19 C20 C21 -171.7(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C21 -2.0(5) . . . 6 ?
C20 C21 C22 C23 176.8(3) . . . . ?
Sc1 O4 C23 O4 6.2(6) . . . 6 ?
Sc1 O4 C23 C22 -172.2(2) . . . . ?
C21 C22 C23 O4 178.7(3) 6 . . . ?
C21 C22 C23 O4 -0.1(5) . . . . ?
C21 C22 C23 O4 0.1(5) 6 . . 6 ?
C21 C22 C23 O4 -178.7(3) . . . 6 ?
C24 C24 C25 C26 0.6(4) 5 . . . ?
C24 C24 C25 C27 -178.72(18) 5 . . . ?
C24 C25 C26 C26 -0.6(4) . . . 5 ?
C27 C25 C26 C26 178.70(18) . . . 5 ?
Sc1 O7 C27 O5 1.1(5) . . . . ?
Sc1 O7 C27 C25 -178.45(18) . . . . ?
Sc2 O5 C27 O7 -11.9(5) . . . . ?
Sc2 O5 C27 C25 167.6(2) . . . . ?
C26 C25 C27 O7 -180.0(3) . . . . ?
C24 C25 C27 O7 -0.7(4) . . . . ?
C26 C25 C27 O5 0.4(4) . . . . ?
C24 C25 C27 O5 179.7(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 'solvothermal reaction in DMF/water'
####################################################################### 
# 
# 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_MIL-142Sc-TATB-NO2
_database_code_depnum_ccdc_archive 'CCDC 2039589'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H20 N5 O18 Sc3'
_chemical_formula_moiety         'C40 H20 N5 O18 Sc3'
_chemical_formula_weight         993.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        R-3m
_space_group_name_Hall           '-R 3 2"'
_space_group_IT_number           166
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'
#------------------------------------------------------------------------------
_cell_length_a                   28.8170(7)
_cell_length_b                   28.8170(7)
_cell_length_c                   47.9423(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     34478.4(13)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    10164
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      69.58
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9036.00
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.949

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            135506
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.1862
_diffrn_reflns_theta_max         75.679
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       60
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8414
_reflns_number_gt                5089
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2103
_refine_ls_wR_factor_gt          0.1840
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8414
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1284P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.02
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.20750(3) 0.29295(3) 0.66124(2) 0.0460(2) Uani 1 1 d . . . . .
Sc2 Sc 0.12660(2) 0.25320(3) 0.60191(2) 0.0388(2) Uani 1 2 d S T P . .
O1 O 0.20421(10) 0.30546(10) 0.58755(5) 0.0554(6) Uani 1 1 d . . . . .
O2 O 0.25391(10) 0.32909(11) 0.62586(5) 0.0557(6) Uani 1 1 d . . . . .
O3 O 0.42554(11) 0.49704(13) 0.36602(5) 0.0661(8) Uani 1 1 d . . . . .
O4 O 0.22244(10) 0.36725(9) 0.67667(5) 0.0538(6) Uani 1 1 d . . . . .
O5 O 0.14778(12) 0.19430(10) 0.60997(5) 0.0608(7) Uani 1 1 d . . . . .
O6 O 0.19559(11) 0.21745(9) 0.64906(5) 0.0540(6) Uani 1 1 d . . . . .
O7 O 0.13997(6) 0.27995(12) 0.64123(6) 0.0405(7) Uani 1 2 d S T P . .
O8 O 0.28367(14) 0.30743(13) 0.67759(6) 0.0803(10) Uani 1 1 d . . . . .
O9 O 0.10976(8) 0.21952(16) 0.55978(7) 0.0617(10) Uani 1 2 d S T P . .
O24 O 0.1538(10) 0.1307(12) 0.5590(5) 0.399(16) Uiso 0.5 1 d D . P A 1
O25 O 0.0816(9) 0.0938(10) 0.5840(5) 0.351(14) Uiso 0.5 1 d D . P A 1
N1 N 0.46715(10) 0.53285(10) 0.55403(8) 0.0520(10) Uani 1 2 d S T P . .
N3 N 0.42467(12) 0.49368(13) 0.51112(6) 0.0572(8) Uani 1 1 d . . . . .
N17 N 0.36075(7) 0.63925(7) 0.70394(7) 0.0402(8) Uani 1 2 d S T P . .
N24 N 0.1293(9) 0.1084(10) 0.5801(3) 0.240(9) Uiso 0.5 1 d D . P A 1
C2 C 0.42717(15) 0.49459(15) 0.53913(7) 0.0531(9) Uani 1 1 d . . . . .
C4 C 0.46517(12) 0.53483(12) 0.49868(10) 0.0544(13) Uani 1 2 d S T P . .
C5 C 0.38205(15) 0.45125(15) 0.55461(7) 0.0534(9) Uani 1 1 d . . . . .
C6 C 0.33437(16) 0.41665(18) 0.54088(8) 0.0747(14) Uani 1 1 d . . . . .
H6 H 0.331588 0.419774 0.521304 0.090 Uiso 1 1 calc R U . . .
C7 C 0.29197(17) 0.37857(19) 0.55535(8) 0.0725(13) Uani 1 1 d . . . . .
H7 H 0.259713 0.355315 0.545741 0.087 Uiso 1 1 calc R U . . .
C8 C 0.29484(14) 0.37288(14) 0.58424(7) 0.0499(8) Uani 1 1 d . . . . .
C9 C 0.34273(14) 0.40649(15) 0.59776(7) 0.0523(9) Uani 1 1 d . . . . .
H9 H 0.345826 0.402682 0.617244 0.063 Uiso 1 1 calc R U . . .
C10 C 0.38598(15) 0.44550(15) 0.58305(7) 0.0554(10) Uani 1 1 d . . . . .
H10 H 0.418536 0.468449 0.592508 0.066 Uiso 1 1 calc R U . . .
C11 C 0.24794(14) 0.33300(14) 0.60018(7) 0.0480(8) Uani 1 1 d . . . . .
C12 C 0.46434(12) 0.53566(12) 0.46722(10) 0.0585(14) Uani 1 2 d S T P . .
C13 C 0.42175(17) 0.49480(18) 0.45295(7) 0.0644(11) Uani 1 1 d . . . . .
H13 H 0.393003 0.466545 0.462904 0.077 Uiso 1 1 calc R U . . .
C14 C 0.42132(18) 0.49538(18) 0.42405(7) 0.0636(11) Uani 1 1 d . . . . .
H14 H 0.392795 0.466909 0.414090 0.076 Uiso 1 1 calc R U . . .
C15 C 0.46251(11) 0.53749(11) 0.40976(10) 0.0593(14) Uani 1 2 d S T P . .
C16 C 0.46326(11) 0.53674(11) 0.37825(10) 0.0632(16) Uani 1 2 d S T P . .
C18 C 0.30724(9) 0.61448(18) 0.70370(9) 0.0407(10) Uani 1 2 d S T P . .
C19 C 0.27781(9) 0.55561(17) 0.70107(9) 0.0398(10) Uani 1 2 d S T P . .
C20 C 0.30541(14) 0.52795(14) 0.69874(7) 0.0492(8) Uani 1 1 d . . . . .
H20 H 0.343121 0.546238 0.701419 0.059 Uiso 1 1 calc R U . . .
C21 C 0.27840(14) 0.47380(14) 0.69252(7) 0.0505(8) Uani 1 1 d . . . . .
H21 H 0.297609 0.455094 0.690752 0.061 Uiso 1 1 calc R U . . .
C22 C 0.22347(9) 0.44694(18) 0.68889(9) 0.0439(11) Uani 1 2 d S T P . .
C23 C 0.19483(10) 0.3897(2) 0.68011(9) 0.0479(12) Uani 1 2 d S T P . .
C24 C 0.1489(3) 0.0985(2) 0.60735(10) 0.101(2) Uani 1 1 d D . . . .
H24 H 0.133097 0.106804 0.592196 0.121 Uiso 0.5 1 calc R U P A 2
C25 C 0.17161(17) 0.13454(15) 0.62904(7) 0.0548(9) Uani 1 1 d . . . . .
C26 C 0.19464(18) 0.12154(15) 0.65067(8) 0.0624(11) Uani 1 1 d . . . . .
H26 H 0.210675 0.145843 0.665743 0.075 Uiso 1 1 calc R U . . .
C27 C 0.17157(16) 0.18575(14) 0.62948(7) 0.0517(9) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O7 2.0293(15) . ?
Sc1 O3 2.087(3) 8 ?
Sc1 O2 2.087(2) . ?
Sc1 O4 2.096(2) . ?
Sc1 O6 2.109(2) . ?
Sc1 O8 2.166(3) . ?
Sc1 Sc2 3.4883(9) . ?
Sc1 Sc1 3.5168(14) 6 ?
Sc2 O7 2.000(3) . ?
Sc2 O1 2.092(2) 6 ?
Sc2 O1 2.092(2) . ?
Sc2 O5 2.107(2) 6 ?
Sc2 O5 2.107(2) . ?
Sc2 O9 2.188(3) . ?
O1 C11 1.259(4) . ?
O2 C11 1.256(4) . ?
O3 C16 1.261(3) . ?
O4 C23 1.261(3) . ?
O5 C27 1.255(4) . ?
O6 C27 1.250(4) . ?
O24 N24 1.216(9) . ?
O25 N24 1.233(9) . ?
N1 C2 1.335(4) . ?
N1 C2 1.335(4) 4_665 ?
N3 C4 1.319(4) . ?
N3 C2 1.344(4) . ?
N17 C18 1.337(3) . ?
N17 C18 1.337(3) 2_665 ?
N24 C24 1.508(9) . ?
C2 C5 1.475(5) . ?
C4 C12 1.509(6) . ?
C5 C10 1.385(5) . ?
C5 C6 1.395(5) . ?
C6 C7 1.355(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 C11 1.476(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.384(5) . ?
C12 C13 1.384(5) 4_665 ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.511(6) . ?
C18 C19 1.474(6) . ?
C19 C20 1.384(4) 6 ?
C19 C20 1.384(4) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.490(7) . ?
C24 C25 1.381(6) . ?
C24 C24 1.385(9) 5 ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 C27 1.477(5) . ?
C26 C26 1.396(7) 5 ?
C26 H26 0.9500 . ?

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 O3 95.02(12) . 8 ?
O7 Sc1 O2 91.37(10) . . ?
O3 Sc1 O2 173.10(12) 8 . ?
O7 Sc1 O4 92.51(11) . . ?
O3 Sc1 O4 85.76(11) 8 . ?
O2 Sc1 O4 91.38(11) . . ?
O7 Sc1 O6 91.85(11) . . ?
O3 Sc1 O6 91.08(10) 8 . ?
O2 Sc1 O6 91.31(10) . . ?
O4 Sc1 O6 174.82(10) . . ?
O7 Sc1 O8 173.00(12) . . ?
O3 Sc1 O8 91.60(13) 8 . ?
O2 Sc1 O8 82.13(12) . . ?
O4 Sc1 O8 90.27(10) . . ?
O6 Sc1 O8 85.72(11) . . ?
O7 Sc1 Sc2 29.79(7) . . ?
O3 Sc1 Sc2 116.93(9) 8 . ?
O2 Sc1 Sc2 69.97(7) . . ?
O4 Sc1 Sc2 112.67(7) . . ?
O6 Sc1 Sc2 72.43(7) . . ?
O8 Sc1 Sc2 143.61(9) . . ?
O7 Sc1 Sc1 29.94(7) . 6 ?
O3 Sc1 Sc1 72.05(9) 8 6 ?
O2 Sc1 Sc1 113.04(7) . 6 ?
O4 Sc1 Sc1 72.22(7) . 6 ?
O6 Sc1 Sc1 110.69(8) . 6 ?
O8 Sc1 Sc1 156.51(8) . 6 ?
Sc2 Sc1 Sc1 59.728(13) . 6 ?
O7 Sc2 O1 95.85(9) . 6 ?
O7 Sc2 O1 95.85(9) . . ?
O1 Sc2 O1 90.34(16) 6 . ?
O7 Sc2 O5 93.44(9) . 6 ?
O1 Sc2 O5 90.24(11) 6 6 ?
O1 Sc2 O5 170.58(10) . 6 ?
O7 Sc2 O5 93.44(9) . . ?
O1 Sc2 O5 170.58(10) 6 . ?
O1 Sc2 O5 90.24(11) . . ?
O5 Sc2 O5 87.66(17) 6 . ?
O7 Sc2 O9 176.91(14) . . ?
O1 Sc2 O9 86.32(10) 6 . ?
O1 Sc2 O9 86.32(10) . . ?
O5 Sc2 O9 84.34(10) 6 . ?
O5 Sc2 O9 84.34(10) . . ?
O7 Sc2 Sc1 30.272(13) . 6 ?
O1 Sc2 Sc1 74.54(7) 6 6 ?
O1 Sc2 Sc1 116.64(8) . 6 ?
O5 Sc2 Sc1 72.53(7) 6 6 ?
O5 Sc2 Sc1 113.45(7) . 6 ?
O9 Sc2 Sc1 149.560(17) . 6 ?
O7 Sc2 Sc1 30.272(13) . . ?
O1 Sc2 Sc1 116.64(8) 6 . ?
O1 Sc2 Sc1 74.54(7) . . ?
O5 Sc2 Sc1 113.45(7) 6 . ?
O5 Sc2 Sc1 72.53(7) . . ?
O9 Sc2 Sc1 149.560(17) . . ?
Sc1 Sc2 Sc1 60.54(3) 6 . ?
C11 O1 Sc2 132.0(2) . . ?
C11 O2 Sc1 139.4(2) . . ?
C16 O3 Sc1 134.0(3) . 15_554 ?
C23 O4 Sc1 135.2(3) . . ?
C27 O5 Sc2 134.6(2) . . ?
C27 O6 Sc1 135.0(2) . . ?
Sc2 O7 Sc1 119.94(7) . 6 ?
Sc2 O7 Sc1 119.94(7) . . ?
Sc1 O7 Sc1 120.12(14) 6 . ?
C2 N1 C2 115.2(4) . 4_665 ?
C4 N3 C2 114.8(3) . . ?
C18 N17 C18 115.1(4) . 2_665 ?
O24 N24 O25 124.1(16) . . ?
O24 N24 C24 130(2) . . ?
O25 N24 C24 105.2(18) . . ?
N1 C2 N3 124.5(3) . . ?
N1 C2 C5 117.5(3) . . ?
N3 C2 C5 118.0(3) . . ?
N3 C4 N3 126.2(4) 4_665 . ?
N3 C4 C12 116.9(2) 4_665 . ?
N3 C4 C12 116.9(2) . . ?
C10 C5 C6 119.3(3) . . ?
C10 C5 C2 120.4(3) . . ?
C6 C5 C2 120.3(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C11 120.4(3) . . ?
C7 C8 C11 121.2(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
O2 C11 O1 123.6(3) . . ?
O2 C11 C8 117.7(3) . . ?
O1 C11 C8 118.7(3) . . ?
C13 C12 C13 120.6(5) . 4_665 ?
C13 C12 C4 119.7(2) . . ?
C13 C12 C4 119.7(2) 4_665 . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C14 120.5(5) 4_665 . ?
C14 C15 C16 119.7(2) 4_665 . ?
C14 C15 C16 119.7(2) . . ?
O3 C16 O3 124.4(5) . 4_665 ?
O3 C16 C15 117.8(2) . . ?
O3 C16 C15 117.8(2) 4_665 . ?
N17 C18 N17 124.9(4) 3_565 . ?
N17 C18 C19 117.5(2) 3_565 . ?
N17 C18 C19 117.5(2) . . ?
C20 C19 C20 119.3(4) 6 . ?
C20 C19 C18 120.3(2) 6 . ?
C20 C19 C18 120.3(2) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C21 119.8(4) . 6 ?
C21 C22 C23 120.1(2) . . ?
C21 C22 C23 120.1(2) 6 . ?
O4 C23 O4 124.9(5) . 6 ?
O4 C23 C22 117.5(2) . . ?
O4 C23 C22 117.5(2) 6 . ?
C25 C24 C24 121.0(2) . 5 ?
C25 C24 N24 126.2(10) . . ?
C24 C24 N24 112.2(10) 5 . ?
C25 C24 H24 119.5 . . ?
C24 C24 H24 119.5 5 . ?
C26 C25 C24 118.2(4) . . ?
C26 C25 C27 120.1(3) . . ?
C24 C25 C27 121.7(3) . . ?
C25 C26 C26 120.8(2) . 5 ?
C25 C26 H26 119.6 . . ?
C26 C26 H26 119.6 5 . ?
O6 C27 O5 125.0(3) . . ?
O6 C27 C25 117.6(3) . . ?
O5 C27 C25 117.3(3) . . ?

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 2.1(8) 4_665 . . . ?
C2 N1 C2 C5 -176.1(3) 4_665 . . . ?
C4 N3 C2 N1 -1.1(7) . . . . ?
C4 N3 C2 C5 177.1(4) . . . . ?
C2 N3 C4 N3 -0.1(9) . . . 4_665 ?
C2 N3 C4 C12 179.9(4) . . . . ?
N1 C2 C5 C10 -11.5(6) . . . . ?
N3 C2 C5 C10 170.1(4) . . . . ?
N1 C2 C5 C6 166.5(4) . . . . ?
N3 C2 C5 C6 -11.9(6) . . . . ?
C10 C5 C6 C7 1.4(7) . . . . ?
C2 C5 C6 C7 -176.6(5) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C7 C8 C9 -1.4(7) . . . . ?
C6 C7 C8 C11 177.3(4) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C11 C8 C9 C10 -177.1(4) . . . . ?
C8 C9 C10 C5 -0.4(6) . . . . ?
C6 C5 C10 C9 -1.2(6) . . . . ?
C2 C5 C10 C9 176.8(4) . . . . ?
Sc1 O2 C11 O1 -10.2(6) . . . . ?
Sc1 O2 C11 C8 168.8(3) . . . . ?
Sc2 O1 C11 O2 8.5(6) . . . . ?
Sc2 O1 C11 C8 -170.4(2) . . . . ?
C9 C8 C11 O2 -3.3(5) . . . . ?
C7 C8 C11 O2 178.0(4) . . . . ?
C9 C8 C11 O1 175.6(4) . . . . ?
C7 C8 C11 O1 -3.1(6) . . . . ?
N3 C4 C12 C13 -178.8(5) 4_665 . . . ?
N3 C4 C12 C13 1.1(8) . . . . ?
N3 C4 C12 C13 -1.2(8) 4_665 . . 4_665 ?
N3 C4 C12 C13 178.8(5) . . . 4_665 ?
C13 C12 C13 C14 3.0(9) 4_665 . . . ?
C4 C12 C13 C14 -179.4(5) . . . . ?
C12 C13 C14 C15 -2.0(7) . . . . ?
C13 C14 C15 C14 1.0(9) . . . 4_665 ?
C13 C14 C15 C16 177.2(4) . . . . ?
Sc1 O3 C16 O3 24.4(9) 15_554 . . 4_665 ?
Sc1 O3 C16 C15 -151.8(3) 15_554 . . . ?
C14 C15 C16 O3 176.3(5) 4_665 . . . ?
C14 C15 C16 O3 0.1(8) . . . . ?
C14 C15 C16 O3 -0.1(8) 4_665 . . 4_665 ?
C14 C15 C16 O3 -176.3(5) . . . 4_665 ?
C18 N17 C18 N17 -1.7(9) 2_665 . . 3_565 ?
C18 N17 C18 C19 174.0(3) 2_665 . . . ?
N17 C18 C19 C20 0.5(6) 3_565 . . 6 ?
N17 C18 C19 C20 -175.5(4) . . . 6 ?
N17 C18 C19 C20 175.5(4) 3_565 . . . ?
N17 C18 C19 C20 -0.5(6) . . . . ?
C20 C19 C20 C21 3.8(7) 6 . . . ?
C18 C19 C20 C21 -171.3(4) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C21 -2.5(7) . . . 6 ?
C20 C21 C22 C23 175.4(4) . . . . ?
Sc1 O4 C23 O4 7.2(7) . . . 6 ?
Sc1 O4 C23 C22 -172.8(3) . . . . ?
C21 C22 C23 O4 1.1(6) . . . . ?
C21 C22 C23 O4 178.9(4) 6 . . . ?
C21 C22 C23 O4 -178.9(4) . . . 6 ?
C21 C22 C23 O4 -1.1(6) 6 . . 6 ?
O24 N24 C24 C25 82(4) . . . . ?
O25 N24 C24 C25 -91(2) . . . . ?
O24 N24 C24 C24 -89(3) . . . 5 ?
O25 N24 C24 C24 97(2) . . . 5 ?
C24 C24 C25 C26 0.4(6) 5 . . . ?
N24 C24 C25 C26 -170.4(12) . . . . ?
C24 C24 C25 C27 -179.5(3) 5 . . . ?
N24 C24 C25 C27 9.7(15) . . . . ?
C24 C25 C26 C26 -0.4(6) . . . 5 ?
C27 C25 C26 C26 179.5(3) . . . 5 ?
Sc1 O6 C27 O5 2.6(6) . . . . ?
Sc1 O6 C27 C25 -178.1(3) . . . . ?
Sc2 O5 C27 O6 -9.3(6) . . . . ?
Sc2 O5 C27 C25 171.4(3) . . . . ?
C26 C25 C27 O6 4.1(6) . . . . ?
C24 C25 C27 O6 -176.0(5) . . . . ?
C26 C25 C27 O5 -176.6(4) . . . . ?
C24 C25 C27 O5 3.3(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 'solvothermal reaction in DMF/water'
####################################################################### 
# 
# 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_MIL-142Sc-TATB-NH2
_database_code_depnum_ccdc_archive 'CCDC 2039588'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H22 N5 O16 Sc3'
_chemical_formula_moiety         'C40 H22 N5 O16 Sc3'
_chemical_formula_weight         963.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        R-3m
_space_group_name_Hall           '-R 3 2"'
_space_group_IT_number           166
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'
#------------------------------------------------------------------------------
_cell_length_a                   28.8727(19)
_cell_length_b                   28.8727(19)
_cell_length_c                   47.845(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     34542(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    7963
_cell_measurement_theta_min      18.40
_cell_measurement_theta_max      46.80
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    0.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8784.00
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.974

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            122628
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_theta_max         67.980
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       56
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7429
_reflns_number_gt                5887
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1736
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7429
_refine_ls_number_parameters     313
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1356P)²+1.4405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 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_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_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) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 'solvothermal reaction in DMF/water'
####################################################################### 
# 
# 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_Sc-BTB
_database_code_depnum_ccdc_archive 'CCDC 2039591'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C58 H38 N O16 Sc3'
_chemical_formula_moiety         'C58 H38 N O16 Sc3'
_chemical_formula_weight         1139.80
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      hexagonal
_space_group_name_H-M_alt        P-62c
_space_group_name_Hall           'P -6c -2c'
_space_group_IT_number           190
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
#------------------------------------------------------------------------------
_cell_length_a                   31.8080(16)
_cell_length_b                   31.8080(16)
_cell_length_c                   16.9754(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     14873.8(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    15152
_cell_measurement_theta_min      18.30
_cell_measurement_theta_max      46.90
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    0.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504.00
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.922

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            150898
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_theta_max         68.067
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9344
_reflns_number_gt                9026
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.996

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1114
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9344
_refine_ls_number_parameters     381
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0839P)²+0.4584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00069(9)
_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)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 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_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_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 . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#===END
_exptl_crystal_recrystallization_method 'solvothermal reaction in DMF/HNO3(aq)'
####################################################################### 
# 
# 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_MIL-142Sc-PTB
_database_code_depnum_ccdc_archive 'CCDC 2039590'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_RINTA01_MIL-142Sc-PTB       
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: All crystals of this compound diffracted extremely weakly, the best
 available was chosen.
;
_vrf_PLAT020_MIL-142Sc-PTB       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.280 Report
RESPONSE: All crystals of this compound diffracted extremely weakly, the best
 available was chosen.
;
_vrf_PLAT026_MIL-142Sc-PTB       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        24% Check 
RESPONSE: All crystals of this compound diffracted extremely weakly, the best
 available was chosen.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C42.67 H23.67 N1.33 O16 Sc3'
_chemical_formula_moiety         'C42.67 H23.67 N1.33 O16 Sc3'
_chemical_formula_weight         945.85
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        R-3m
_space_group_name_Hall           '-R 3 2"'
_space_group_IT_number           166
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'
#------------------------------------------------------------------------------
_cell_length_a                   28.7845(15)
_cell_length_b                   28.7845(15)
_cell_length_c                   48.405(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     34733(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1423
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      36.74
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8640.00
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_T_max  0.926

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            134806
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.2803
_diffrn_reflns_theta_max         75.913
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       58
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8495
_reflns_number_gt                2029
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2240
_refine_ls_R_factor_gt           0.1208
_refine_ls_wR_factor_ref         0.4338
_refine_ls_wR_factor_gt          0.3273
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8495
_refine_ls_number_parameters     304
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1919P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.46019(10) 0.41868(9) 0.17286(4) 0.1963(10) Uani 1 1 d . . . . .
Sc2 Sc 0.54084(5) 0.45916(5) 0.23132(5) 0.1775(11) Uani 1 2 d S T P . .
O1 O 0.4636(4) 0.4346(3) 0.24441(16) 0.212(3) Uani 1 1 d . . . . .
O2 O 0.4135(4) 0.4081(4) 0.2058(2) 0.230(4) Uani 1 1 d . . . . .
O3 O 0.2416(4) 0.4063(4) 0.46820(17) 0.229(3) Uani 1 1 d . . . . .
O4 O 0.4455(4) 0.4776(4) 0.15712(19) 0.235(4) Uani 1 1 d . . . . .
O5 O 0.5183(4) 0.3795(3) 0.22341(16) 0.213(3) Uani 1 1 d . . . . .
O6 O 0.4718(3) 0.3565(3) 0.18484(17) 0.209(3) Uani 1 1 d . . . . .
O7 O 0.52710(16) 0.47290(16) 0.19274(17) 0.184(3) Uani 1 2 d S T P . .
O8 O 0.3847(4) 0.3564(4) 0.15525(18) 0.270(4) Uani 1 1 d . . . . .
O9 O 0.55620(19) 0.44380(19) 0.27392(19) 0.205(3) Uani 1 2 d S T P . .
N1 N 0.2055(3) 0.4109(7) 0.2792(3) 0.229(6) Uani 1 2 d S T P . .
N17 N 0.3063(3) 0.6127(5) 0.1294(3) 0.183(4) Uani 0.3333 2 d S T P A 1
C2 C 0.2458(6) 0.4091(6) 0.2939(3) 0.228(5) Uani 1 1 d . . . . .
C3 C 0.2437(5) 0.4079(5) 0.3223(3) 0.215(5) Uani 1 1 d . . . . .
H3 H 0.272380 0.407567 0.331855 0.258 Uiso 1 1 calc R U . . .
C4 C 0.2035(5) 0.4071(9) 0.3381(6) 0.250(9) Uani 1 2 d S T P . .
C5 C 0.2920(7) 0.4129(6) 0.2784(3) 0.218(5) Uani 1 1 d . . . . .
C6 C 0.3387(8) 0.4295(7) 0.2897(3) 0.255(7) Uani 1 1 d . . . . .
H6 H 0.343967 0.440324 0.308517 0.306 Uiso 1 1 calc R U . . .
C7 C 0.3809(6) 0.4316(6) 0.2749(3) 0.238(5) Uani 1 1 d . . . . .
H7 H 0.414741 0.444549 0.283549 0.286 Uiso 1 1 calc R U . . .
C8 C 0.3744(6) 0.4152(5) 0.2474(3) 0.206(4) Uani 1 1 d . . . . .
C9 C 0.3254(7) 0.3968(6) 0.2369(3) 0.238(6) Uani 1 1 d . . . . .
H9 H 0.319134 0.384281 0.218402 0.286 Uiso 1 1 calc R U . . .
C10 C 0.2844(6) 0.3951(6) 0.2511(4) 0.237(5) Uani 1 1 d . . . . .
H10 H 0.250333 0.381814 0.242582 0.285 Uiso 1 1 calc R U . . .
C11 C 0.4191(5) 0.4183(6) 0.2299(4) 0.206(5) Uani 1 1 d . . . . .
C12 C 0.2040(4) 0.4079(9) 0.3693(3) 0.234(8) Uani 1 2 d DS T P . .
C13 C 0.2437(6) 0.4067(8) 0.3834(3) 0.277(7) Uani 1 1 d D . . . .
H13 H 0.271708 0.405099 0.373910 0.333 Uiso 1 1 calc R U . . .
C14 C 0.2433(7) 0.4078(7) 0.4110(4) 0.272(7) Uani 1 1 d . . . . .
H14 H 0.271483 0.406937 0.420715 0.326 Uiso 1 1 calc R U . . .
C15 C 0.2050(4) 0.4101(8) 0.4254(4) 0.230(8) Uani 1 2 d S T P . .
C16 C 0.2051(4) 0.4102(7) 0.4561(5) 0.210(7) Uani 1 2 d S T P . .
C17 C 0.3063(3) 0.6127(5) 0.1294(3) 0.183(4) Uani 0.6667 2 d S T P A 2
H17 H 0.287374 0.574748 0.131457 0.220 Uiso 0.6667 2 calc R U P A 2
C18 C 0.3615(4) 0.6385(4) 0.1280(3) 0.191(6) Uani 1 2 d S T P . .
C19 C 0.3909(3) 0.6091(3) 0.1323(3) 0.196(6) Uani 1 2 d DS T P A .
C20 C 0.3651(6) 0.5559(4) 0.1363(4) 0.301(9) Uani 1 1 d D . . . .
H20 H 0.326966 0.536147 0.135784 0.361 Uiso 1 1 calc R U . A .
C21 C 0.3922(7) 0.5307(6) 0.1409(4) 0.306(9) Uani 1 1 d . . . . .
H21 H 0.373260 0.492568 0.141639 0.367 Uiso 1 1 calc R U . . .
C22 C 0.4437(4) 0.5563(4) 0.1445(3) 0.195(5) Uani 1 2 d S T P . .
C23 C 0.4738(5) 0.5262(5) 0.1530(4) 0.211(7) Uani 1 2 d S T P . .
C24 C 0.5248(5) 0.2857(4) 0.2249(2) 0.206(4) Uani 1 1 d . . . . .
H24 H 0.543981 0.311466 0.238845 0.247 Uiso 1 1 calc R U . . .
C25 C 0.4970(5) 0.2973(5) 0.2045(2) 0.187(3) Uani 1 1 d . . . . .
C26 C 0.4722(5) 0.2606(4) 0.1843(2) 0.203(4) Uani 1 1 d . . . . .
H26 H 0.454412 0.267909 0.169831 0.243 Uiso 1 1 calc R U . . .
C27 C 0.4946(5) 0.3475(5) 0.2035(3) 0.191(4) Uani 1 1 d . . . . .


#==============================================================================
_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 Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O2 2.009(10) . ?
Sc1 O7 2.016(5) . ?
Sc1 O6 2.063(9) . ?
Sc1 O4 2.087(11) . ?
Sc1 O3 2.098(9) 15_554 ?
Sc1 O8 2.183(9) . ?
Sc1 Sc2 3.471(3) . ?
Sc1 Sc1 3.487(5) 4_665 ?
Sc2 O7 1.989(9) . ?
Sc2 O1 2.066(9) . ?
Sc2 O1 2.066(9) 4_665 ?
Sc2 O5 2.082(9) . ?
Sc2 O5 2.082(9) 4_665 ?
Sc2 O9 2.199(10) . ?
O1 C11 1.325(16) . ?
O2 C11 1.192(17) . ?
O3 C16 1.256(10) . ?
O4 C23 1.232(11) . ?
O5 C27 1.273(12) . ?
O6 C27 1.215(12) . ?
N1 C2 1.383(13) 6 ?
N1 C2 1.383(13) . ?
N17 C18 1.378(10) . ?
N17 C18 1.378(10) 3_565 ?
C2 C3 1.378(15) . ?
C2 C5 1.485(17) . ?
C3 C4 1.375(16) . ?
C3 H3 0.9500 . ?
C4 C12 1.51(3) . ?
C5 C6 1.301(16) . ?
C5 C10 1.392(15) . ?
C6 C7 1.385(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.336(15) . ?
C8 C11 1.507(17) . ?
C9 C10 1.345(15) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.350(8) . ?
C12 C13 1.350(8) 6 ?
C13 C14 1.332(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.333(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.49(3) . ?
C17 C18 1.378(10) . ?
C17 C18 1.378(10) 3_565 ?
C17 H17 0.9500 . ?
C18 C19 1.48(2) . ?
C19 C20 1.341(8) . ?
C19 C20 1.341(8) 4_665 ?
C20 C21 1.326(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.297(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.55(3) . ?
C24 C24 1.34(2) 5 ?
C24 C25 1.412(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.353(12) . ?
C25 C27 1.482(15) . ?
C26 C26 1.41(2) 5 ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sc1 O7 92.7(4) . . ?
O2 Sc1 O6 91.8(4) . . ?
O7 Sc1 O6 91.8(3) . . ?
O2 Sc1 O4 91.2(4) . . ?
O7 Sc1 O4 92.7(3) . . ?
O6 Sc1 O4 174.4(3) . . ?
O2 Sc1 O3 171.1(4) . 15_554 ?
O7 Sc1 O3 95.6(4) . 15_554 ?
O6 Sc1 O3 91.2(3) . 15_554 ?
O4 Sc1 O3 85.2(4) . 15_554 ?
O2 Sc1 O8 82.5(4) . . ?
O7 Sc1 O8 174.4(3) . . ?
O6 Sc1 O8 85.6(3) . . ?
O4 Sc1 O8 90.1(4) . . ?
O3 Sc1 O8 89.4(4) 15_554 . ?
O2 Sc1 Sc2 71.8(3) . . ?
O7 Sc1 Sc2 29.7(2) . . ?
O6 Sc1 Sc2 72.0(2) . . ?
O4 Sc1 Sc2 113.4(2) . . ?
O3 Sc1 Sc2 117.1(3) 15_554 . ?
O8 Sc1 Sc2 144.9(3) . . ?
O2 Sc1 Sc1 114.3(3) . 4_665 ?
O7 Sc1 Sc1 30.2(2) . 4_665 ?
O6 Sc1 Sc1 110.7(2) . 4_665 ?
O4 Sc1 Sc1 72.2(3) . 4_665 ?
O3 Sc1 Sc1 72.4(3) 15_554 4_665 ?
O8 Sc1 Sc1 155.3(2) . 4_665 ?
Sc2 Sc1 Sc1 59.86(4) . 4_665 ?
O7 Sc2 O1 93.9(3) . . ?
O7 Sc2 O1 93.9(3) . 4_665 ?
O1 Sc2 O1 90.3(5) . 4_665 ?
O7 Sc2 O5 93.6(3) . . ?
O1 Sc2 O5 89.4(3) . . ?
O1 Sc2 O5 172.5(3) 4_665 . ?
O7 Sc2 O5 93.6(3) . 4_665 ?
O1 Sc2 O5 172.5(3) . 4_665 ?
O1 Sc2 O5 89.4(3) 4_665 4_665 ?
O5 Sc2 O5 89.9(5) . 4_665 ?
O7 Sc2 O9 179.8(4) . . ?
O1 Sc2 O9 86.2(3) . . ?
O1 Sc2 O9 86.2(3) 4_665 . ?
O5 Sc2 O9 86.3(3) . . ?
O5 Sc2 O9 86.3(3) 4_665 . ?
O7 Sc2 Sc1 30.15(4) . . ?
O1 Sc2 Sc1 73.2(2) . . ?
O1 Sc2 Sc1 115.0(2) 4_665 . ?
O5 Sc2 Sc1 72.1(2) . . ?
O5 Sc2 Sc1 113.7(2) 4_665 . ?
O9 Sc2 Sc1 149.84(5) . . ?
O7 Sc2 Sc1 30.15(4) . 4_665 ?
O1 Sc2 Sc1 115.0(2) . 4_665 ?
O1 Sc2 Sc1 73.2(2) 4_665 4_665 ?
O5 Sc2 Sc1 113.7(2) . 4_665 ?
O5 Sc2 Sc1 72.1(2) 4_665 4_665 ?
O9 Sc2 Sc1 149.84(5) . 4_665 ?
Sc1 Sc2 Sc1 60.29(9) . 4_665 ?
C11 O1 Sc2 130.0(9) . . ?
C11 O2 Sc1 137.7(10) . . ?
C16 O3 Sc1 134.8(11) . 8 ?
C23 O4 Sc1 134.0(15) . . ?
C27 O5 Sc2 134.1(8) . . ?
C27 O6 Sc1 137.0(8) . . ?
Sc2 O7 Sc1 120.1(2) . . ?
Sc2 O7 Sc1 120.1(2) . 4_665 ?
Sc1 O7 Sc1 119.7(4) . 4_665 ?
C2 N1 C2 118.1(18) 6 . ?
C18 N17 C18 123.9(19) . 3_565 ?
C3 C2 N1 119.2(15) . . ?
C3 C2 C5 122.2(12) . . ?
N1 C2 C5 118.5(12) . . ?
C4 C3 C2 125.4(15) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C3 C4 C3 113(2) . 6 ?
C3 C4 C12 123.6(10) . . ?
C3 C4 C12 123.6(10) 6 . ?
C6 C5 C10 118.6(13) . . ?
C6 C5 C2 122.5(15) . . ?
C10 C5 C2 118.8(15) . . ?
C5 C6 C7 121.3(13) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 121.0(13) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 115.7(13) . . ?
C9 C8 C11 120.7(15) . . ?
C7 C8 C11 123.6(15) . . ?
C8 C9 C10 123.7(13) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C5 119.7(14) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
O2 C11 O1 126.4(12) . . ?
O2 C11 C8 122.0(15) . . ?
O1 C11 C8 111.5(16) . . ?
C13 C12 C13 118.7(18) . 6 ?
C13 C12 C4 120.6(9) . . ?
C13 C12 C4 120.6(9) 6 . ?
C14 C13 C12 119.4(16) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 122.8(17) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C14 117(2) . 6 ?
C14 C15 C16 121.6(10) . . ?
C14 C15 C16 121.6(10) 6 . ?
O3 C16 O3 124(2) 6 . ?
O3 C16 C15 117.7(11) 6 . ?
O3 C16 C15 117.7(11) . . ?
C18 C17 C18 123.9(19) . 3_565 ?
C18 C17 H17 118.1 . . ?
C18 C17 H17 118.1 3_565 . ?
N17 C18 N17 115.7(18) 2_665 . ?
N17 C18 C19 121.2(9) 2_665 . ?
N17 C18 C19 121.2(9) . . ?
C17 C18 C19 121.2(9) . . ?
C20 C19 C20 116.0(15) . 4_665 ?
C20 C19 C18 121.7(8) . . ?
C20 C19 C18 121.7(8) 4_665 . ?
C21 C20 C19 120.6(14) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 122.1(16) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C21 118(2) . 4_665 ?
C21 C22 C23 121.1(10) . . ?
C21 C22 C23 121.1(10) 4_665 . ?
O4 C23 O4 128(3) . 4_665 ?
O4 C23 C22 116.0(13) . . ?
O4 C23 C22 116.0(13) 4_665 . ?
C24 C24 C25 121.3(6) 5 . ?
C24 C24 H24 119.3 5 . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 117.5(11) . . ?
C26 C25 C27 118.2(11) . . ?
C24 C25 C27 124.3(10) . . ?
C25 C26 C26 121.1(7) . 5 ?
C25 C26 H26 119.4 . . ?
C26 C26 H26 119.4 5 . ?
O6 C27 O5 124.1(12) . . ?
O6 C27 C25 121.7(12) . . ?
O5 C27 C25 114.2(12) . . ?

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 C3 -3(3) 6 . . . ?
C2 N1 C2 C5 -178.0(11) 6 . . . ?
N1 C2 C3 C4 2(2) . . . . ?
C5 C2 C3 C4 176.6(17) . . . . ?
C2 C3 C4 C3 0(3) . . . 6 ?
C2 C3 C4 C12 -177.5(17) . . . . ?
C3 C2 C5 C6 -19(2) . . . . ?
N1 C2 C5 C6 156.2(16) . . . . ?
C3 C2 C5 C10 157.2(14) . . . . ?
N1 C2 C5 C10 -28(2) . . . . ?
C10 C5 C6 C7 3(3) . . . . ?
C2 C5 C6 C7 178.8(15) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C6 C7 C8 C11 177.8(13) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C11 C8 C9 C10 -177.1(14) . . . . ?
C8 C9 C10 C5 0(2) . . . . ?
C6 C5 C10 C9 -2(2) . . . . ?
C2 C5 C10 C9 -178.2(14) . . . . ?
Sc1 O2 C11 O1 -13(2) . . . . ?
Sc1 O2 C11 C8 165.3(9) . . . . ?
Sc2 O1 C11 O2 10(2) . . . . ?
Sc2 O1 C11 C8 -168.2(7) . . . . ?
C9 C8 C11 O2 5(2) . . . . ?
C7 C8 C11 O2 -173.8(14) . . . . ?
C9 C8 C11 O1 -176.3(12) . . . . ?
C7 C8 C11 O1 4.9(18) . . . . ?
C3 C4 C12 C13 -4(3) . . . . ?
C3 C4 C12 C13 180(2) 6 . . . ?
C3 C4 C12 C13 -180(2) . . . 6 ?
C3 C4 C12 C13 4(3) 6 . . 6 ?
C13 C12 C13 C14 -4(4) 6 . . . ?
C4 C12 C13 C14 179.6(19) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C14 4(4) . . . 6 ?
C13 C14 C15 C16 178.8(18) . . . . ?
Sc1 O3 C16 O3 18(3) 8 . . 6 ?
Sc1 O3 C16 C15 -150.8(12) 8 . . . ?
C14 C15 C16 O3 -172.1(19) . . . 6 ?
C14 C15 C16 O3 2(3) 6 . . 6 ?
C14 C15 C16 O3 -2(3) . . . . ?
C14 C15 C16 O3 172.1(19) 6 . . . ?
C18 N17 C18 N17 10(3) 3_565 . . 2_665 ?
C18 N17 C18 C19 174.1(10) 3_565 . . . ?
C18 C17 C18 C19 174.1(10) 3_565 . . . ?
N17 C18 C19 C20 167.0(16) 2_665 . . . ?
N17 C18 C19 C20 4(2) . . . . ?
C17 C18 C19 C20 4(2) . . . . ?
N17 C18 C19 C20 -4(2) 2_665 . . 4_665 ?
N17 C18 C19 C20 -167.0(16) . . . 4_665 ?
C17 C18 C19 C20 -167.0(16) . . . 4_665 ?
C20 C19 C20 C21 -7(3) 4_665 . . . ?
C18 C19 C20 C21 -178.0(17) . . . . ?
C19 C20 C21 C22 7(3) . . . . ?
C20 C21 C22 C21 -6(4) . . . 4_665 ?
C20 C21 C22 C23 173.4(17) . . . . ?
Sc1 O4 C23 O4 1(4) . . . 4_665 ?
Sc1 O4 C23 C22 -171.7(9) . . . . ?
C21 C22 C23 O4 -3(3) . . . . ?
C21 C22 C23 O4 176.8(19) 4_665 . . . ?
C21 C22 C23 O4 -176.8(19) . . . 4_665 ?
C21 C22 C23 O4 3(3) 4_665 . . 4_665 ?
C24 C24 C25 C26 -2.8(13) 5 . . . ?
C24 C24 C25 C27 179.0(8) 5 . . . ?
C24 C25 C26 C26 2.8(13) . . . 5 ?
C27 C25 C26 C26 -178.9(7) . . . 5 ?
Sc1 O6 C27 O5 3(2) . . . . ?
Sc1 O6 C27 C25 -176.3(7) . . . . ?
Sc2 O5 C27 O6 -12(2) . . . . ?
Sc2 O5 C27 C25 168.1(7) . . . . ?
C26 C25 C27 O6 -1.2(18) . . . . ?
C24 C25 C27 O6 177.0(12) . . . . ?
C26 C25 C27 O5 179.1(11) . . . . ?
C24 C25 C27 O5 -2.7(17) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 'solvothermal reaction in DMF/water'
