# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_w
_audit_block_doi                 10.5517/ccdc.csd.cc1q7201
_database_code_depnum_ccdc_archive 'CCDC 1585712'
loop_
_audit_author_name
_audit_author_address
'Chai juan'
;Jilin university
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H9 N3 O18 Sc2'
_chemical_formula_weight         717.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I 21 3'

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

_cell_length_a                   14.3757(17)
_cell_length_b                   14.3757(17)
_cell_length_c                   14.3757(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2970.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14186
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14186
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         27.38
_reflns_number_total             1140
_reflns_number_gt                1050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0634P)²+1.6514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_number_reflns         1140
_refine_ls_number_parameters     73
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.13406(4) 0.86594(4) 0.36594(4) 0.0213(3) Uani 1 3 d S . .
O1 O 0.13643(16) 0.86030(16) 0.50900(14) 0.0326(5) Uani 1 1 d . . .
O2 O 0.22041(13) 0.86371(17) 0.63931(14) 0.0312(5) Uani 1 1 d . . .
O3 O -0.0447(4) 0.6896(6) 0.9303(3) 0.144(3) Uani 1 1 d U . .
N1 N 0.0000 0.7500 0.8899(4) 0.113(4) Uani 1 2 d S . .
C1 C 0.0725(3) 0.7938(4) 0.7418(3) 0.0514(12) Uani 1 1 d . . .
H1 H 0.1206 0.8217 0.7748 0.062 Uiso 1 1 calc R . .
C2 C 0.0000 0.7500 0.7876(4) 0.0588(18) Uani 1 2 d SU . .
C4 C 0.0000 0.7500 0.5979(3) 0.0273(9) Uani 1 2 d S . .
H4 H 0.0000 0.7500 0.5332 0.033 Uiso 1 2 calc SR . .
C5 C 0.0715(2) 0.7948(2) 0.6450(2) 0.0304(7) Uani 1 1 d . . .
C6 C 0.1477(2) 0.8428(2) 0.59376(19) 0.0253(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.058(2) . ?
Sc1 O1 2.058(2) 18_554 ?
Sc1 O1 2.058(2) 11_655 ?
Sc1 O2 2.094(2) 12_665 ?
Sc1 O2 2.094(2) 17_454 ?
Sc1 O2 2.094(2) 16_545 ?
O1 C6 1.255(3) . ?
O2 C6 1.269(3) . ?
O2 Sc1 2.094(2) 16_545 ?
O3 N1 1.227(6) . ?
N1 O3 1.227(6) 2_565 ?
N1 C2 1.471(8) . ?
C1 C2 1.384(5) . ?
C1 C5 1.392(5) . ?
C1 H1 0.9300 . ?
C2 C1 1.384(5) 2_565 ?
C4 C5 1.389(4) . ?
C4 C5 1.389(4) 2_565 ?
C4 H4 0.9300 . ?
C5 C6 1.491(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O1 93.17(9) . 18_554 ?
O1 Sc1 O1 93.17(9) . 11_655 ?
O1 Sc1 O1 93.17(9) 18_554 11_655 ?
O1 Sc1 O2 175.30(9) . 12_665 ?
O1 Sc1 O2 88.59(9) 18_554 12_665 ?
O1 Sc1 O2 91.08(8) 11_655 12_665 ?
O1 Sc1 O2 88.59(9) . 17_454 ?
O1 Sc1 O2 91.08(8) 18_554 17_454 ?
O1 Sc1 O2 175.30(9) 11_655 17_454 ?
O2 Sc1 O2 87.03(9) 12_665 17_454 ?
O1 Sc1 O2 91.08(8) . 16_545 ?
O1 Sc1 O2 175.30(9) 18_554 16_545 ?
O1 Sc1 O2 88.59(9) 11_655 16_545 ?
O2 Sc1 O2 87.03(9) 12_665 16_545 ?
O2 Sc1 O2 87.03(9) 17_454 16_545 ?
C6 O1 Sc1 168.6(2) . . ?
C6 O2 Sc1 143.87(19) . 16_545 ?
O3 N1 O3 123.4(7) 2_565 . ?
O3 N1 C2 118.3(3) 2_565 . ?
O3 N1 C2 118.3(3) . . ?
C2 C1 C5 118.2(3) . . ?
C2 C1 H1 120.9 . . ?
C5 C1 H1 120.9 . . ?
C1 C2 C1 123.2(5) 2_565 . ?
C1 C2 N1 118.4(2) 2_565 . ?
C1 C2 N1 118.4(2) . . ?
C5 C4 C5 121.6(4) . 2_565 ?
C5 C4 H4 119.2 . . ?
C5 C4 H4 119.2 2_565 . ?
C4 C5 C1 119.4(3) . . ?
C4 C5 C6 121.2(3) . . ?
C1 C5 C6 119.4(3) . . ?
O1 C6 O2 124.1(3) . . ?
O1 C6 C5 118.5(3) . . ?
O2 C6 C5 117.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_c1_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1q71vv
_database_code_depnum_ccdc_archive 'CCDC 1585707'
loop_
_audit_author_name
_audit_author_address
juanchai
;jilin university
China
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H5 N O5 Sc'
_chemical_formula_weight         240.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

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

_cell_length_a                   22.401(3)
_cell_length_b                   22.401(3)
_cell_length_c                   11.964(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6003.6(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27581
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  IP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22423
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.216
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1402
_reflns_number_gt                1286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+21.4243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1402
_refine_ls_number_parameters     74
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.7500 0.56580(4) 1.2500 0.0185(4) Uani 1 2 d S T P . .
O1 O 0.74707(11) 0.50293(11) 1.3750 0.0272(8) Uani 1 2 d S T P . .
O2 O 0.75966(14) 0.63630(11) 1.1298(2) 0.0388(8) Uani 1 1 d . . . . .
O3 O 0.65682(12) 0.56343(14) 1.2450(2) 0.0407(8) Uani 1 1 d . . . . .
N1 N 0.8367(7) 0.7500 0.6977(8) 0.153(5) Uani 1 2 d S TU P . .
H1A H 0.8419 0.7168 0.6631 0.183 Uiso 0.5 1 d R U P . .
H1B H 0.8395 0.7832 0.6621 0.183 Uiso 0.5 1 d R U P . .
C1 C 0.7892(2) 0.63783(17) 1.0405(4) 0.0393(10) Uani 1 1 d . . . . .
C2 C 0.7973(3) 0.6966(2) 0.9829(4) 0.071(2) Uani 1 1 d . . . . .
C3 C 0.8148(4) 0.6963(3) 0.8714(6) 0.101(3) Uani 1 1 d . U . . .
H3 H 0.8235 0.6604 0.8360 0.121 Uiso 1 1 calc R U . . .
C4 C 0.8192(6) 0.7500 0.8127(9) 0.103(3) Uani 1 2 d S TU P . .
C5 C 0.7851(3) 0.7500 1.0364(5) 0.0456(17) Uani 1 2 d S T P . .
H5 H 0.7688 0.7500 1.1079 0.055 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.0552(16) 4_564 ?
Sc1 O1 2.0553(16) . ?
Sc1 O3 2.089(3) . ?
Sc1 O3 2.089(3) 7_657 ?
Sc1 O2 2.147(3) . ?
Sc1 O2 2.147(3) 7_657 ?
O1 Sc1 2.0553(16) 2_645 ?
O2 C1 1.257(5) . ?
O3 C1 1.261(5) 2_645 ?
N1 C4 1.430(13) . ?
N1 H1A 0.8601 . ?
N1 H1B 0.8601 . ?
C1 O3 1.261(5) 4_564 ?
C1 C2 1.498(6) . ?
C2 C5 1.384(5) . ?
C2 C3 1.390(7) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C4 C3 1.396(8) 31_565 ?
C5 C2 1.384(5) 31_565 ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O1 93.50(11) 4_564 . ?
O1 Sc1 O3 89.64(11) 4_564 . ?
O1 Sc1 O3 88.37(10) . . ?
O1 Sc1 O3 88.36(10) 4_564 7_657 ?
O1 Sc1 O3 89.64(11) . 7_657 ?
O3 Sc1 O3 177.09(17) . 7_657 ?
O1 Sc1 O2 90.78(10) 4_564 . ?
O1 Sc1 O2 174.09(9) . . ?
O3 Sc1 O2 95.76(11) . . ?
O3 Sc1 O2 86.39(12) 7_657 . ?
O1 Sc1 O2 174.09(9) 4_564 7_657 ?
O1 Sc1 O2 90.78(10) . 7_657 ?
O3 Sc1 O2 86.39(12) . 7_657 ?
O3 Sc1 O2 95.76(11) 7_657 7_657 ?
O2 Sc1 O2 85.27(15) . 7_657 ?
Sc1 O1 Sc1 124.98(17) . 2_645 ?
C1 O2 Sc1 130.0(3) . . ?
C1 O3 Sc1 142.3(3) 2_645 . ?
C4 N1 H1A 120.1 . . ?
C4 N1 H1B 119.8 . . ?
H1A N1 H1B 120.0 . . ?
O2 C1 O3 124.9(4) . 4_564 ?
O2 C1 C2 118.6(3) . . ?
O3 C1 C2 116.5(4) 4_564 . ?
C5 C2 C3 120.3(5) . . ?
C5 C2 C1 121.5(4) . . ?
C3 C2 C1 118.1(4) . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C3 118.9(9) . 31_565 ?
C3 C4 N1 120.2(4) . . ?
C3 C4 N1 120.2(4) 31_565 . ?
C2 C5 C2 119.6(6) 31_565 . ?
C2 C5 H5 120.2 31_565 . ?
C2 C5 H5 120.2 . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.100


####################################################################### 
# 
# 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_cj_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1q71zz
_database_code_depnum_ccdc_archive 'CCDC 1585711'
loop_
_audit_author_name
_audit_author_address
juanchai
;jilin university
China
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 N3 O12 Sc2'
_chemical_formula_weight         627.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   13.9899(4)
_cell_length_b                   13.9899(4)
_cell_length_c                   13.9899(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2738.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2260
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15697
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1627
_reflns_number_gt                1348
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1627
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1060(3) 0.6780(3) 0.1355(3) 0.0263(11) Uani 1 1 d . . . . .
C5 C -0.0357(3) 0.7715(3) 0.1596(3) 0.0253(10) Uani 1 1 d . . . . .
C6 C 0.0358(3) 0.7404(3) 0.0996(3) 0.0248(10) Uani 1 1 d . . . . .
H6 H 0.0377 0.7604 0.0362 0.030 Uiso 1 1 calc R U . . .
C7 C -0.1111(3) 0.8385(3) 0.1240(3) 0.0221(9) Uani 1 1 d . . . . .
C4 C -0.0385(3) 0.7404(3) 0.2542(3) 0.0369(12) Uani 1 1 d . . . . .
H4 H -0.0881 0.7603 0.2938 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1030(3) 0.6481(3) 0.2292(3) 0.0368(12) Uani 1 1 d . . . . .
H2 H 0.1492 0.6060 0.2519 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0318(3) 0.6803(4) 0.2899(3) 0.0441(14) Uani 1 1 d . . . . .
C8 C 0.1831(3) 0.6427(3) 0.0697(3) 0.0232(10) Uani 1 1 d . . . . .
N1 N 0.0294(3) 0.6481(4) 0.3846(3) 0.0754(18) Uani 1 1 d . . . . .
H1A H 0.0719 0.6086 0.4048 0.090 Uiso 1 1 calc R U . . .
H1B H -0.0147 0.6678 0.4227 0.090 Uiso 1 1 calc R U . . .
O1 O 0.25300(19) 0.5996(2) 0.10667(19) 0.0273(7) Uani 1 1 d . . . . .
O4 O -0.0942(2) 0.88857(19) 0.05071(19) 0.0266(7) Uani 1 1 d . . . . .
O2 O 0.1741(2) 0.6574(2) -0.01750(18) 0.0365(8) Uani 1 1 d . . . . .
O3 O -0.18804(18) 0.8429(2) 0.1707(2) 0.0294(7) Uani 1 1 d . . . . .
Sc1 Sc 0.40254(6) 0.59746(6) 0.09746(6) 0.0192(3) Uani 1 3 d S T P . .
Sc2 Sc 0.16355(6) 0.66355(6) -0.16355(6) 0.0192(3) Uani 1 3 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(5) . ?
C1 C6 1.406(5) . ?
C1 C8 1.502(6) . ?
C5 C6 1.376(5) . ?
C5 C4 1.393(6) . ?
C5 C7 1.496(6) . ?
C6 H6 0.9300 . ?
C7 O3 1.261(5) . ?
C7 O4 1.264(4) . ?
C4 C3 1.388(6) . ?
C4 H4 0.9300 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9300 . ?
C3 N1 1.401(5) . ?
C8 O2 1.243(5) . ?
C8 O1 1.260(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O1 Sc1 2.096(3) . ?
O4 Sc1 2.083(3) 3_465 ?
O2 Sc2 2.050(3) . ?
O3 Sc2 2.081(3) 3_465 ?
Sc1 O4 2.083(3) 10_455 ?
Sc1 O4 2.083(3) 7_556 ?
Sc1 O4 2.083(3) 3_565 ?
Sc1 O1 2.096(3) 11_655 ?
Sc1 O1 2.096(3) 6_564 ?
Sc2 O2 2.050(3) 10_455 ?
Sc2 O2 2.050(3) 8 ?
Sc2 O3 2.081(3) 5_564 ?
Sc2 O3 2.081(3) 11_654 ?
Sc2 O3 2.081(3) 3_565 ?

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
C2 C1 C6 120.5(4) . . ?
C2 C1 C8 120.3(4) . . ?
C6 C1 C8 119.1(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 C7 120.5(4) . . ?
C4 C5 C7 119.4(4) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
O3 C7 O4 123.5(4) . . ?
O3 C7 C5 117.4(4) . . ?
O4 C7 C5 119.0(4) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 N1 119.6(4) . . ?
C4 C3 N1 121.2(5) . . ?
O2 C8 O1 124.1(4) . . ?
O2 C8 C1 118.3(4) . . ?
O1 C8 C1 117.6(4) . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C8 O1 Sc1 139.1(3) . . ?
C7 O4 Sc1 148.8(3) . 3_465 ?
C8 O2 Sc2 172.7(3) . . ?
C7 O3 Sc2 145.7(3) . 3_465 ?
O4 Sc1 O4 94.22(11) 10_455 7_556 ?
O4 Sc1 O4 94.22(11) 10_455 3_565 ?
O4 Sc1 O4 94.22(11) 7_556 3_565 ?
O4 Sc1 O1 94.70(11) 10_455 11_655 ?
O4 Sc1 O1 85.51(11) 7_556 11_655 ?
O4 Sc1 O1 171.07(11) 3_565 11_655 ?
O4 Sc1 O1 171.07(11) 10_455 6_564 ?
O4 Sc1 O1 94.70(11) 7_556 6_564 ?
O4 Sc1 O1 85.51(11) 3_565 6_564 ?
O1 Sc1 O1 85.62(13) 11_655 6_564 ?
O4 Sc1 O1 85.51(11) 10_455 . ?
O4 Sc1 O1 171.08(11) 7_556 . ?
O4 Sc1 O1 94.70(11) 3_565 . ?
O1 Sc1 O1 85.62(13) 11_655 . ?
O1 Sc1 O1 85.62(13) 6_564 . ?
O2 Sc2 O2 91.87(14) 10_455 8 ?
O2 Sc2 O2 91.87(14) 10_455 . ?
O2 Sc2 O2 91.87(14) 8 . ?
O2 Sc2 O3 178.32(13) 10_455 5_564 ?
O2 Sc2 O3 88.52(11) 8 5_564 ?
O2 Sc2 O3 89.75(12) . 5_564 ?
O2 Sc2 O3 88.52(11) 10_455 11_654 ?
O2 Sc2 O3 89.75(12) 8 11_654 ?
O2 Sc2 O3 178.32(13) . 11_654 ?
O3 Sc2 O3 89.85(12) 5_564 11_654 ?
O2 Sc2 O3 89.75(12) 10_455 3_565 ?
O2 Sc2 O3 178.32(13) 8 3_565 ?
O2 Sc2 O3 88.51(11) . 3_565 ?
O3 Sc2 O3 89.85(12) 5_564 3_565 ?
O3 Sc2 O3 89.85(12) 11_654 3_565 ?

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
C4 C5 C6 C1 -0.6(6) . . . . ?
C7 C5 C6 C1 179.5(4) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C8 C1 C6 C5 178.9(4) . . . . ?
C6 C5 C7 O3 159.9(4) . . . . ?
C4 C5 C7 O3 -20.0(6) . . . . ?
C6 C5 C7 O4 -21.3(6) . . . . ?
C4 C5 C7 O4 158.8(4) . . . . ?
C6 C5 C4 C3 1.8(7) . . . . ?
C7 C5 C4 C3 -178.3(4) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
C8 C1 C2 C3 -179.7(5) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C1 C2 C3 N1 179.2(5) . . . . ?
C5 C4 C3 C2 -2.6(8) . . . . ?
C5 C4 C3 N1 -179.5(5) . . . . ?
C2 C1 C8 O2 167.5(4) . . . . ?
C6 C1 C8 O2 -11.2(6) . . . . ?
C2 C1 C8 O1 -12.3(6) . . . . ?
C6 C1 C8 O1 169.0(4) . . . . ?
O2 C8 O1 Sc1 45.4(6) . . . . ?
C1 C8 O1 Sc1 -134.8(4) . . . . ?
O3 C7 O4 Sc1 -92.5(6) . . . 3_465 ?
C5 C7 O4 Sc1 88.8(6) . . . 3_465 ?
O4 C7 O3 Sc2 52.7(7) . . . 3_465 ?
C5 C7 O3 Sc2 -128.5(4) . . . 3_465 ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.039

