# Electronic Supplementary Material (ESI) for ChemComm.
# 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_hh_a
_audit_block_doi                 10.5517/ccdc.csd.cc215bp8
_database_code_depnum_ccdc_archive 'CCDC 1881969'
loop_
_audit_author_name
_audit_author_address
'Xiaohui Song'
;Nanjing university
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NJU-Bai51
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H10 Br4 N11 O19 Sc3'
_chemical_formula_sum            'C28 H10 Br4 N11 O19 Sc3'
_chemical_formula_weight         1258.90

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

_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, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   17.9479(6)
_cell_length_b                   17.9479(6)
_cell_length_c                   22.2481(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7166.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.2695
_cell_measurement_theta_max      26.5665

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             5148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.559
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  buker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51025
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_full        25.012
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3409
_reflns_number_gt                2943
_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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1115P)²+33.7606P] 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         3409
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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 0.68240(6) 0.17893(7) 0.5000 0.0154(3) Uani 1 2 d S T P . .
Sc2 Sc 0.63298(7) 0.36702(7) 0.5000 0.0214(4) Uani 1 4 d S T P . .
O1 O 0.7129(2) 0.2871(2) 0.5000 0.0172(13) Uani 1 4 d S T P . .
O2 O 0.6053(2) 0.1929(2) 0.57171(16) 0.0331(9) Uani 1 1 d . . . . .
O3 O 0.5724(2) 0.3123(2) 0.56618(15) 0.0351(9) Uani 1 1 d . . . . .
O4 O 0.34868(18) 0.26084(18) 0.93271(14) 0.0236(7) Uani 1 1 d . . . . .
O6 O 0.4579(5) 0.4579(5) 0.3955(5) 0.126(4) Uani 1 2 d S T P . .
Br1 Br 0.59337(4) 0.11045(4) 0.70749(3) 0.0544(3) Uani 1 1 d . . . . .
C1 C 0.5735(3) 0.2500(3) 0.5915(2) 0.0295(12) Uani 1 1 d . . . . .
C2 C 0.5334(3) 0.2476(3) 0.6500(2) 0.0294(12) Uani 1 1 d . . . . .
C3 C 0.4861(3) 0.3009(3) 0.6688(2) 0.0351(13) Uani 1 1 d . . . . .
H3 H 0.4727 0.3437 0.6478 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5357(3) 0.1966(3) 0.6985(2) 0.0337(12) Uani 1 1 d . . . . .
C5 C 0.4071(3) 0.3190(3) 0.7590(2) 0.0284(12) Uani 1 1 d . . . . .
C6 C 0.3933(3) 0.2987(3) 0.8179(2) 0.0277(11) Uani 1 1 d . . . . .
H6 H 0.4204 0.2614 0.8370 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3370(3) 0.3370(3) 0.8469(3) 0.0246(15) Uani 1 2 d S T P . .
C8 C 0.3139(3) 0.3139(3) 0.9097(3) 0.0201(14) Uani 1 2 d S T P . .
N1 N 0.4932(3) 0.2163(3) 0.74345(19) 0.0322(11) Uani 1 1 d . . . . .
N2 N 0.4618(3) 0.2810(3) 0.72373(19) 0.0316(10) Uani 1 1 d . . . . .
N3 N 0.3707(3) 0.3707(3) 0.7289(3) 0.0315(15) Uani 1 2 d S T P . .
N5 N 0.5000 0.5000 0.3657(7) 0.060(3) Uani 1 4 d S T P . .
O1W O 0.5486(4) 0.4514(4) 0.5000 0.067(3) Uani 1 4 d S T P . .
H1WA H 0.5124 0.4340 0.4800 0.080 Uiso 0.25 1 d R U P . .
H1WB H 0.5664 0.4880 0.4800 0.080 Uiso 0.25 1 d R U P . .
O2W O 0.6507(3) 0.0645(3) 0.5000 0.0421(14) Uani 1 2 d S T P . .
O7 O 0.5000 0.5000 0.3119(10) 0.180(10) Uani 1 4 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
Sc1 O1 2.017(3) . ?
Sc1 O4 2.114(3) 11_667 ?
Sc1 O4 2.114(3) 4_554 ?
Sc1 O2 2.127(3) 10_556 ?
Sc1 O2 2.127(3) . ?
Sc1 O2W 2.132(5) . ?
Sc1 Sc1 3.520(2) 15_665 ?
Sc2 O1 2.029(7) . ?
Sc2 O3 2.077(3) . ?
Sc2 O3 2.077(3) 15_665 ?
Sc2 O3 2.077(3) 10_556 ?
Sc2 O3 2.077(3) 8_666 ?
Sc2 O1W 2.141(9) . ?
Sc2 Sc1 3.490(2) 15_665 ?
O1 Sc1 2.017(3) 15_665 ?
O2 C1 1.253(6) . ?
O3 C1 1.253(7) . ?
O4 C8 1.249(4) . ?
O4 Sc1 2.114(3) 3_545 ?
O6 N5 1.257(13) . ?
Br1 C4 1.871(5) . ?
C1 C2 1.486(6) . ?
C2 C3 1.347(7) . ?
C2 C4 1.416(7) . ?
C3 N2 1.345(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.307(7) . ?
C5 N3 1.318(6) . ?
C5 C6 1.384(7) . ?
C5 N2 1.429(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 C6 1.383(6) 16 ?
C7 C8 1.514(8) . ?
C8 O4 1.249(4) 16 ?
N1 N2 1.364(6) . ?
N3 C5 1.318(6) 16 ?
N5 O7 1.20(2) . ?
N5 O6 1.257(13) 2_665 ?
O1W H1WA 0.8474 . ?
O1W H1WB 0.8554 . ?

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 O4 92.57(15) . 11_667 ?
O1 Sc1 O4 92.57(15) . 4_554 ?
O4 Sc1 O4 90.17(19) 11_667 4_554 ?
O1 Sc1 O2 93.61(15) . 10_556 ?
O4 Sc1 O2 172.85(15) 11_667 10_556 ?
O4 Sc1 O2 85.97(14) 4_554 10_556 ?
O1 Sc1 O2 93.61(15) . . ?
O4 Sc1 O2 85.97(14) 11_667 . ?
O4 Sc1 O2 172.85(15) 4_554 . ?
O2 Sc1 O2 97.2(2) 10_556 . ?
O1 Sc1 O2W 179.7(2) . . ?
O4 Sc1 O2W 87.24(15) 11_667 . ?
O4 Sc1 O2W 87.24(15) 4_554 . ?
O2 Sc1 O2W 86.57(16) 10_556 . ?
O2 Sc1 O2W 86.57(16) . . ?
O1 Sc1 Sc1 29.24(16) . 15_665 ?
O4 Sc1 Sc1 72.23(9) 11_667 15_665 ?
O4 Sc1 Sc1 72.23(9) 4_554 15_665 ?
O2 Sc1 Sc1 112.12(11) 10_556 15_665 ?
O2 Sc1 Sc1 112.11(11) . 15_665 ?
O2W Sc1 Sc1 150.48(17) . 15_665 ?
O1 Sc2 O3 92.05(11) . . ?
O1 Sc2 O3 92.05(11) . 15_665 ?
O3 Sc2 O3 89.6(2) . 15_665 ?
O1 Sc2 O3 92.05(11) . 10_556 ?
O3 Sc2 O3 90.3(2) . 10_556 ?
O3 Sc2 O3 175.9(2) 15_665 10_556 ?
O1 Sc2 O3 92.05(11) . 8_666 ?
O3 Sc2 O3 175.9(2) . 8_666 ?
O3 Sc2 O3 90.3(2) 15_665 8_666 ?
O3 Sc2 O3 89.6(2) 10_556 8_666 ?
O1 Sc2 O1W 180.00(10) . . ?
O3 Sc2 O1W 87.95(11) . . ?
O3 Sc2 O1W 87.95(11) 15_665 . ?
O3 Sc2 O1W 87.95(11) 10_556 . ?
O3 Sc2 O1W 87.95(11) 8_666 . ?
O1 Sc2 Sc1 30.28(2) . 15_665 ?
O3 Sc2 Sc1 112.71(12) . 15_665 ?
O3 Sc2 Sc1 71.08(11) 15_665 15_665 ?
O3 Sc2 Sc1 112.71(12) 10_556 15_665 ?
O3 Sc2 Sc1 71.08(11) 8_666 15_665 ?
O1W Sc2 Sc1 149.72(2) . 15_665 ?
Sc1 O1 Sc1 121.5(3) 15_665 . ?
Sc1 O1 Sc2 119.24(16) 15_665 . ?
Sc1 O1 Sc2 119.24(16) . . ?
C1 O2 Sc1 131.1(3) . . ?
C1 O3 Sc2 137.2(3) . . ?
C8 O4 Sc1 132.9(3) . 3_545 ?
O3 C1 O2 125.3(4) . . ?
O3 C1 C2 114.4(5) . . ?
O2 C1 C2 120.3(5) . . ?
C3 C2 C4 104.0(4) . . ?
C3 C2 C1 123.8(5) . . ?
C4 C2 C1 132.2(5) . . ?
N2 C3 C2 107.3(5) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
N1 C4 C2 113.0(5) . . ?
N1 C4 Br1 117.7(4) . . ?
C2 C4 Br1 129.2(4) . . ?
N3 C5 C6 125.3(5) . . ?
N3 C5 N2 113.5(4) . . ?
C6 C5 N2 121.2(4) . . ?
C7 C6 C5 116.3(5) . . ?
C7 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
C6 C7 C6 120.6(6) 16 . ?
C6 C7 C8 119.6(3) 16 . ?
C6 C7 C8 119.6(3) . . ?
O4 C8 O4 126.5(6) . 16 ?
O4 C8 C7 116.8(3) . . ?
O4 C8 C7 116.8(3) 16 . ?
C4 N1 N2 103.0(4) . . ?
C3 N2 N1 112.6(4) . . ?
C3 N2 C5 126.4(4) . . ?
N1 N2 C5 120.9(4) . . ?
C5 N3 C5 116.2(6) . 16 ?
O7 N5 O6 121.8(8) . 2_665 ?
O7 N5 O6 121.8(8) . . ?
O6 N5 O6 116.5(16) 2_665 . ?
Sc2 O1W H1WA 106.4 . . ?
Sc2 O1W H1WB 106.2 . . ?
H1WA O1W H1WB 107.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665

_refine_diff_density_max         3.089
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.127

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.003 0.500 1890 368 ' '
2 -0.076 0.470 0.000 1890 366 ' '
_platon_squeeze_details          
;
;


_exptl_crystal_recrystallization_method 'solvothermal reaction'
####################################################################### 
# 
# 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_aa_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1881968'
loop_
_audit_author_name
_audit_author_address
'Xiaohui Song'
;Nanjing university
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NJU-Bai51a(CO2)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H8 Br4 N10 O17 Sc3'
_chemical_formula_sum            'C29 H8 Br4 N10 O17 Sc3'
_chemical_formula_weight         1222.90

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

_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, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   17.5036(9)
_cell_length_b                   17.5036(9)
_cell_length_c                   22.463(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6882.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4657
_cell_measurement_theta_min      2.4485
_cell_measurement_theta_max      22.895

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             2364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.660
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51195
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.1952
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_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
_reflns_number_total             4264
_reflns_number_gt                1758
_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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4264
_refine_ls_number_parameters     159
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.1166
_refine_ls_wR_factor_ref         0.4334
_refine_ls_wR_factor_gt          0.3252
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_restrained_S_all      1.298
_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
Br1 Br 0.60643(9) 0.11238(9) 0.71187(7) 0.0851(7) Uani 1 1 d . . . . .
Sc1 Sc 0.62947(15) 0.37053(15) 0.5000 0.0396(9) Uani 1 4 d DS T P . .
Sc2 Sc 0.82266(15) 0.31855(15) 0.5000 0.0385(7) Uani 1 2 d S T P . .
O1 O 0.7130(5) 0.2870(5) 0.5000 0.032(3) Uani 1 4 d S T P . .
O4 O 0.2632(4) 0.3544(4) 0.9356(3) 0.0488(18) Uani 1 1 d . . . . .
O2 O 0.6060(4) 0.1921(4) 0.5732(3) 0.065(2) Uani 1 1 d . . . . .
O3 O 0.5697(4) 0.3136(4) 0.5655(3) 0.067(2) Uani 1 1 d D . . . .
N3 N 0.3835(6) 0.3835(6) 0.7364(5) 0.059(4) Uani 1 2 d S T P . .
N2 N 0.4765(5) 0.2901(6) 0.7307(4) 0.058(3) Uani 1 1 d . . . . .
N1 N 0.5073(5) 0.2235(5) 0.7504(4) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.3204(6) 0.3204(6) 0.9128(6) 0.048(4) Uani 1 2 d S T P . .
C6 C 0.4042(6) 0.3068(6) 0.8232(4) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.4329 0.2692 0.8420 0.04(3) Uiso 1 1 calc R . . . .
C5 C 0.4184(7) 0.3286(6) 0.7653(4) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.3443(6) 0.3443(6) 0.8518(6) 0.049(4) Uani 1 2 d S T P . .
C1 C 0.5751(6) 0.2516(7) 0.5942(5) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.5484(7) 0.2052(7) 0.7061(5) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.5417(7) 0.2516(7) 0.6549(5) 0.059(3) Uani 1 1 d . . . . .
C4 C 0.4962(6) 0.3074(7) 0.6766(4) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.4813 0.3511 0.6560 0.03(2) Uiso 1 1 calc R . . . .
O6 O 0.9397(7) 0.3560(7) 0.5000 0.081(4) Uani 1 2 d S T P . .
O5 O 0.5473(5) 0.4527(5) 0.4871(7) 0.1741(16) Uani 1 2 d DS TU P . .
C9 C 0.5000 0.5000 0.4780(11) 0.1769(16) Uani 1 4 d DS TU 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
Br1 C3 1.920(11) . ?
Sc1 O5 2.053(12) 10_556 ?
Sc1 O5 2.053(12) . ?
Sc1 O1 2.068(12) . ?
Sc1 O3 2.063(7) 15_665 ?
Sc1 O3 2.063(7) 10_556 ?
Sc1 O3 2.063(7) . ?
Sc1 O3 2.063(7) 8_666 ?
Sc1 Sc2 3.502(4) 15_665 ?
Sc2 O1 1.997(6) . ?
Sc2 O4 2.108(6) 4_554 ?
Sc2 O4 2.108(6) 11_667 ?
Sc2 O2 2.125(7) 15_665 ?
Sc2 O2 2.125(7) 8_666 ?
Sc2 O6 2.151(12) . ?
Sc2 Sc2 3.495(5) 15_665 ?
O1 Sc2 1.997(6) 15_665 ?
O4 C8 1.273(8) . ?
O4 Sc2 2.108(6) 3_545 ?
O2 C1 1.265(13) . ?
O2 Sc2 2.125(7) 15_665 ?
O3 C1 1.264(12) . ?
N3 C5 1.311(11) 16 ?
N3 C5 1.311(11) . ?
N2 C4 1.301(12) . ?
N2 N1 1.358(12) . ?
N2 C5 1.445(13) . ?
N1 C3 1.269(13) . ?
C8 O4 1.273(8) 16 ?
C8 C7 1.492(18) . ?
C6 C5 1.378(13) . ?
C6 C7 1.395(12) . ?
C6 H6 0.9300 . ?
C7 C6 1.395(12) 16 ?
C1 C2 1.484(14) . ?
C3 C2 1.413(14) . ?
C2 C4 1.351(15) . ?
C4 H4 0.9300 . ?
O5 O5 0.58(3) 10_556 ?
O5 C9 1.190(12) . ?
O5 C9 1.41(2) 9_666 ?
C9 C9 0.99(5) 9_666 ?
C9 O5 1.190(12) 2_665 ?
C9 O5 1.41(2) 9_666 ?
C9 O5 1.41(2) 10_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
O5 Sc1 O5 16.2(9) 10_556 . ?
O5 Sc1 O1 171.9(5) 10_556 . ?
O5 Sc1 O1 171.9(5) . . ?
O5 Sc1 O3 83.2(4) 10_556 15_665 ?
O5 Sc1 O3 94.8(4) . 15_665 ?
O1 Sc1 O3 91.0(2) . 15_665 ?
O5 Sc1 O3 94.8(4) 10_556 10_556 ?
O5 Sc1 O3 83.2(4) . 10_556 ?
O1 Sc1 O3 91.0(2) . 10_556 ?
O3 Sc1 O3 178.0(4) 15_665 10_556 ?
O5 Sc1 O3 83.2(4) 10_556 . ?
O5 Sc1 O3 94.8(4) . . ?
O1 Sc1 O3 91.0(2) . . ?
O3 Sc1 O3 88.9(5) 15_665 . ?
O3 Sc1 O3 91.0(5) 10_556 . ?
O5 Sc1 O3 94.8(4) 10_556 8_666 ?
O5 Sc1 O3 83.2(4) . 8_666 ?
O1 Sc1 O3 91.0(2) . 8_666 ?
O3 Sc1 O3 91.0(5) 15_665 8_666 ?
O3 Sc1 O3 88.9(5) 10_556 8_666 ?
O3 Sc1 O3 178.0(4) . 8_666 ?
O5 Sc1 Sc2 149.08(12) 10_556 15_665 ?
O5 Sc1 Sc2 149.08(12) . 15_665 ?
O1 Sc1 Sc2 29.94(5) . 15_665 ?
O3 Sc1 Sc2 111.4(2) 15_665 15_665 ?
O3 Sc1 Sc2 70.4(2) 10_556 15_665 ?
O3 Sc1 Sc2 70.4(2) . 15_665 ?
O3 Sc1 Sc2 111.4(2) 8_666 15_665 ?
O1 Sc2 O4 93.7(3) . 4_554 ?
O1 Sc2 O4 93.7(3) . 11_667 ?
O4 Sc2 O4 86.6(4) 4_554 11_667 ?
O1 Sc2 O2 93.2(3) . 15_665 ?
O4 Sc2 O2 169.9(3) 4_554 15_665 ?
O4 Sc2 O2 85.6(3) 11_667 15_665 ?
O1 Sc2 O2 93.2(3) . 8_666 ?
O4 Sc2 O2 85.6(3) 4_554 8_666 ?
O4 Sc2 O2 169.9(3) 11_667 8_666 ?
O2 Sc2 O2 101.5(5) 15_665 8_666 ?
O1 Sc2 O6 178.3(5) . . ?
O4 Sc2 O6 87.5(3) 4_554 . ?
O4 Sc2 O6 87.5(3) 11_667 . ?
O2 Sc2 O6 85.8(3) 15_665 . ?
O2 Sc2 O6 85.8(3) 8_666 . ?
O1 Sc2 Sc2 28.9(3) . 15_665 ?
O4 Sc2 Sc2 72.9(2) 4_554 15_665 ?
O4 Sc2 Sc2 72.9(2) 11_667 15_665 ?
O2 Sc2 Sc2 110.7(2) 15_665 15_665 ?
O2 Sc2 Sc2 110.7(2) 8_666 15_665 ?
O6 Sc2 Sc2 152.7(4) . 15_665 ?
Sc2 O1 Sc2 122.1(6) 15_665 . ?
Sc2 O1 Sc1 118.9(3) 15_665 . ?
Sc2 O1 Sc1 118.9(3) . . ?
C8 O4 Sc2 133.4(8) . 3_545 ?
C1 O2 Sc2 130.8(7) . 15_665 ?
C1 O3 Sc1 137.6(7) . . ?
C5 N3 C5 116.0(13) 16 . ?
C4 N2 N1 113.4(9) . . ?
C4 N2 C5 125.5(10) . . ?
N1 N2 C5 120.4(8) . . ?
C3 N1 N2 100.9(8) . . ?
O4 C8 O4 124.9(12) 16 . ?
O4 C8 C7 117.4(6) 16 . ?
O4 C8 C7 117.4(6) . . ?
C5 C6 C7 116.1(10) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
N3 C5 C6 125.9(11) . . ?
N3 C5 N2 113.8(9) . . ?
C6 C5 N2 120.3(10) . . ?
C6 C7 C6 119.7(13) . 16 ?
C6 C7 C8 120.2(6) . . ?
C6 C7 C8 120.2(6) 16 . ?
O3 C1 O2 123.4(10) . . ?
O3 C1 C2 116.0(10) . . ?
O2 C1 C2 120.6(10) . . ?
N1 C3 C2 116.4(10) . . ?
N1 C3 Br1 117.5(8) . . ?
C2 C3 Br1 125.9(9) . . ?
C4 C2 C3 99.9(10) . . ?
C4 C2 C1 124.3(10) . . ?
C3 C2 C1 135.7(11) . . ?
N2 C4 C2 109.0(10) . . ?
N2 C4 H4 125.5 . . ?
C2 C4 H4 125.5 . . ?
O5 O5 C9 99.9(12) 10_556 . ?
O5 O5 C9 56.2(12) 10_556 9_666 ?
C9 O5 C9 44(2) . 9_666 ?
O5 O5 Sc1 81.9(5) 10_556 . ?
C9 O5 Sc1 178.3(14) . . ?
C9 O5 Sc1 138.1(15) 9_666 . ?
C9 C9 O5 80.1(12) 9_666 . ?
C9 C9 O5 80.1(12) 9_666 2_665 ?
O5 C9 O5 160(2) . 2_665 ?
C9 C9 O5 56.2(12) 9_666 9_666 ?
O5 C9 O5 136(2) . 9_666 ?
O5 C9 O5 23.9(13) 2_665 9_666 ?
C9 C9 O5 56.2(12) 9_666 10_556 ?
O5 C9 O5 23.9(13) . 10_556 ?
O5 C9 O5 136(2) 2_665 10_556 ?
O5 C9 O5 112(2) 9_666 10_556 ?

_refine_diff_density_max         2.318
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.202

# start Validation Reply Form


_vrf_PLAT973_aa_a_sq             
;
PROBLEM: Check Calcd Positive Resid. Density on       Sc1       2.44 eA-3  
RESPONSE: 
The alert was mainly due to there is q peak that not
assigned to any element. However, when observed closely the electron
density appears to be around metal centres.
Thus,such residual density is likely not from unaccounted atom types.
;

# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.003 0.500 1826 252 ' '
2 -0.065 0.479 0.000 1826 252 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?





_exptl_crystal_recrystallization_method 'solvothermal reaction'
####################################################################### 
# 
# 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_170617_b
_database_code_depnum_ccdc_archive 'CCDC 1881967'
loop_
_audit_author_name
_audit_author_address
'Xiaohui Song'
;Nanjing university
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NJU-Bai50
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H12 N10 O16 Sc3'
_chemical_formula_sum            'C28 H12 N10 O16 Sc3'
_chemical_formula_weight         879.36

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'
Br Br -0.2901 2.4595 '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      hexagonal
_space_group_IT_number           189
_space_group_name_H-M_alt        'P -6 2 m'
_space_group_name_Hall           'P -6 -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'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, x-y, -z'
'y, x, z'
'x-y, -y, -z'
'-x, -x+y, z'
'y, x, -z'
'x-y, -y, z'
'-x, -x+y, -z'

_cell_length_a                   18.1419(9)
_cell_length_b                   18.1419(9)
_cell_length_c                   20.5197(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5848.8(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2284
_cell_measurement_theta_min      2.245
_cell_measurement_theta_max      17.888

_exptl_crystal_description       hexagonal-plate-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_F_000             1293
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.290
_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      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42636
_diffrn_reflns_av_unetI/netI     0.1776
_diffrn_reflns_av_R_equivalents  0.2549
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3768
_reflns_number_gt                1968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1570P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_refine_ls_number_reflns         3768
_refine_ls_number_parameters     119
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3023
_refine_ls_wR_factor_gt          0.2633
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_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 0.1418(10) 0.0000 0.0919(9) 0.046(5) Uani 1 2 d DS TU P . .
C2 C 0.1879(12) 0.0000 0.1530(10) 0.079(7) Uani 1 2 d DS TU P . .
C3 C 0.2436(12) 0.0745(11) 0.1849(9) 0.118(8) Uani 1 1 d D U . . .
H3 H 0.2534 0.1266 0.1690 0.141 Uiso 1 1 d R U . . .
C4 C 0.2842(4) 0.0711(5) 0.2396(3) 0.073(5) Uani 1 1 d D U . . .
C5 C 0.4075(4) 0.1481(5) 0.3172(3) 0.086(4) Uani 1 1 d R U . . .
H5 H 0.4234 0.1073 0.3241 0.103 Uiso 1 1 d R U . . .
C6 C 0.4372(4) 0.2242(5) 0.3495(3) 0.060(4) Uani 1 1 d DR U . . .
C7 C 0.3936(4) 0.2616(5) 0.3209(3) 0.086(4) Uani 1 1 d R U . . .
H7 H 0.4008 0.3142 0.3331 0.103 Uiso 1 1 d R U . . .
N2 N 0.3505(4) 0.1448(5) 0.2732(3) 0.060(4) Uani 1 1 d DR U . . .
N3 N 0.3409(4) 0.2128(5) 0.2745(3) 0.112(6) Uani 1 1 d R U . . .
C8 C 0.4975(8) 0.2531(10) 0.4057(7) 0.065(4) Uani 1 1 d D U . . .
N1 N 0.2681(10) 0.0000 0.2720(9) 0.081(6) Uani 1 2 d DS TU P . .
O1 O 0.0000 0.0000 0.0000 0.004(2) Uani 1 12 d S TU P . .
O2 O 0.6667 0.3333 0.5000 0.004(2) Uani 1 6 d S TU P . .
O3 O 0.1631(5) 0.0766(6) 0.0728(4) 0.046(2) Uani 1 1 d D U . . .
O4 O 0.5184(6) 0.3244(7) 0.4270(5) 0.056(3) Uani 1 1 d D U . . .
O5 O 0.5195(6) 0.2028(6) 0.4257(5) 0.053(3) Uani 1 1 d D U . . .
O1W O 0.2283(10) 0.2283(10) 0.0000 0.065(6) Uani 1 4 d S TU P . .
O4W O 0.5410(12) 0.4676(11) 0.5000 0.097(6) Uani 1 2 d S TU P . .
Sc1 Sc 0.1114(2) 0.1114(2) 0.0000 0.0206(11) Uani 1 4 d S T P . .
Sc2 Sc 0.6021(2) 0.3968(2) 0.5000 0.0240(8) Uani 1 2 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 O3 1.302(11) 11 ?
C1 O3 1.303(11) . ?
C1 C2 1.508(19) . ?
C2 C3 1.382(17) . ?
C2 C3 1.382(17) 11 ?
C3 C4 1.361(16) . ?
C3 H3 0.9300 . ?
C4 N1 1.347(11) . ?
C4 N2 1.4489 . ?
C5 N2 1.3494 . ?
C5 C6 1.3763 . ?
C5 H5 0.9300 . ?
C6 C7 1.4026 . ?
C6 C8 1.493(13) . ?
C7 N3 1.3266 . ?
C7 H7 0.9300 . ?
N2 N3 1.3313 . ?
C8 O5 1.234(15) . ?
C8 O4 1.232(15) . ?
N1 C4 1.347(11) 11 ?
O1 Sc1 2.022(4) 3 ?
O1 Sc1 2.022(4) 2 ?
O1 Sc1 2.022(4) . ?
O2 Sc2 2.012(2) 3_655 ?
O2 Sc2 2.012(3) 2_666 ?
O2 Sc2 2.012(2) . ?
O3 Sc1 2.026(8) . ?
O4 Sc2 2.069(10) . ?
O5 Sc2 2.137(10) 3_655 ?
O1W Sc1 2.120(18) . ?
O4W Sc2 2.074(12) . ?
Sc1 O3 2.026(8) 7 ?
Sc1 O3 2.026(8) 10 ?
Sc1 O3 2.026(8) 4 ?
Sc2 O4 2.069(10) 4_556 ?
Sc2 O5 2.137(10) 2_666 ?
Sc2 O5 2.137(10) 5_665 ?

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
O3 C1 O3 135.1(16) 11 . ?
O3 C1 C2 112.4(8) 11 . ?
O3 C1 C2 112.4(8) . . ?
C3 C2 C3 116(2) . 11 ?
C3 C2 C1 121.9(10) . . ?
C3 C2 C1 121.9(10) 11 . ?
C4 C3 C2 119.7(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C4 C3 125.9(10) . . ?
N1 C4 N2 109.3(7) . . ?
C3 C4 N2 124.8(8) . . ?
N2 C5 C6 105.9 . . ?
N2 C5 H5 127.0 . . ?
C6 C5 H5 127.0 . . ?
C5 C6 C7 104.5 . . ?
C5 C6 C8 125.1(7) . . ?
C7 C6 C8 130.2(7) . . ?
N3 C7 C6 111.7 . . ?
N3 C7 H7 124.1 . . ?
C6 C7 H7 124.1 . . ?
N3 N2 C5 113.5 . . ?
N3 N2 C4 115.5 . . ?
C5 N2 C4 128.5 . . ?
C7 N3 N2 104.3 . . ?
O5 C8 O4 128.0(12) . . ?
O5 C8 C6 116.6(13) . . ?
O4 C8 C6 115.4(13) . . ?
C4 N1 C4 112.1(13) . 11 ?
Sc1 O1 Sc1 120.0 3 2 ?
Sc1 O1 Sc1 120.0 3 . ?
Sc1 O1 Sc1 120.0 2 . ?
Sc2 O2 Sc2 120.000(1) 3_655 2_666 ?
Sc2 O2 Sc2 120.000(1) 3_655 . ?
Sc2 O2 Sc2 120.000(1) 2_666 . ?
C1 O3 Sc1 128.1(9) . . ?
C8 O4 Sc2 131.8(9) . . ?
C8 O5 Sc2 135.3(9) . 3_655 ?
O1 Sc1 O3 94.3(3) . . ?
O1 Sc1 O3 94.3(3) . 7 ?
O3 Sc1 O3 84.3(5) . 7 ?
O1 Sc1 O3 94.3(3) . 10 ?
O3 Sc1 O3 171.3(5) . 10 ?
O3 Sc1 O3 95.1(5) 7 10 ?
O1 Sc1 O3 94.3(3) . 4 ?
O3 Sc1 O3 95.1(5) . 4 ?
O3 Sc1 O3 171.3(5) 7 4 ?
O3 Sc1 O3 84.3(5) 10 4 ?
O1 Sc1 O1W 180.0 . . ?
O3 Sc1 O1W 85.7(3) . . ?
O3 Sc1 O1W 85.7(3) 7 . ?
O3 Sc1 O1W 85.7(3) 10 . ?
O3 Sc1 O1W 85.7(3) 4 . ?
O2 Sc2 O4 95.1(3) . 4_556 ?
O2 Sc2 O4 95.1(3) . . ?
O4 Sc2 O4 92.8(6) 4_556 . ?
O2 Sc2 O4W 177.3(6) . . ?
O4 Sc2 O4W 86.8(5) 4_556 . ?
O4 Sc2 O4W 86.8(5) . . ?
O2 Sc2 O5 90.8(3) . 2_666 ?
O4 Sc2 O5 87.7(4) 4_556 2_666 ?
O4 Sc2 O5 174.0(3) . 2_666 ?
O4W Sc2 O5 87.3(5) . 2_666 ?
O2 Sc2 O5 90.8(3) . 5_665 ?
O4 Sc2 O5 174.0(3) 4_556 5_665 ?
O4 Sc2 O5 87.7(4) . 5_665 ?
O4W Sc2 O5 87.3(5) . 5_665 ?
O5 Sc2 O5 91.1(6) 2_666 5_665 ?

_refine_diff_density_max         1.656
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.114

# start Validation Reply Form


_vrf_RINTA01_170617_b            
;
PROBLEM: The value of Rint is greater than 0.25
            Rint given   0.255  
RESPONSE: 
The investigated single crystal was a small-sized
and poorly diffracting needle. Numerous datasets were collected on single 
crystals from different batches, whereof the one of the highest quality is 
reported herein.
;
_vrf_PLAT020_170617_b            
;
PROBLEM: The value of Rint is greater than 0.12
            Rint given   0.255  
RESPONSE: 
The investigated single crystal was a small-sized
and poorly diffracting needle. Numerous datasets were collected on single 
crystals from different batches, whereof the one of the highest quality is 
reported herein.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.088 -0.023 0.437 3927 1051 ' '
_platon_squeeze_details          
;
;



_exptl_crystal_recrystallization_method 'Solvothermal reaction'
