# 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_g
_database_code_depnum_ccdc_archive 'CCDC 1054439'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H10 N5 O9 Sc'
_chemical_formula_weight         449.24

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1982(9)
_cell_length_b                   12.6561(10)
_cell_length_c                   17.4615(13)
_cell_angle_alpha                79.068(5)
_cell_angle_beta                 69.577(4)
_cell_angle_gamma                65.464(4)
_cell_volume                     2295.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_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  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13126
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1571
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.07
_reflns_number_total             8125
_reflns_number_gt                3451
_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          SQUEEZE

_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)+(0.0474P)²+0.0000P] 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_number_reflns         8125
_refine_ls_number_parameters     545
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_restrained_S_all      0.810
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
C1 C 0.2074(5) 0.9493(5) 0.3377(3) 0.0395(13) Uani 1 1 d . . .
C3 C -0.0045(4) 1.0945(4) 0.4174(3) 0.0291(11) Uani 1 1 d . . .
C4 C 0.5310(4) 0.5707(4) 0.4065(3) 0.0299(11) Uani 1 1 d . . .
C5 C 0.8671(4) -0.1021(4) 0.0112(3) 0.0339(12) Uani 1 1 d . . .
C6 C 0.7647(4) 0.4839(4) 0.3957(3) 0.0371(12) Uani 1 1 d . . .
C7 C 0.4924(5) 0.6566(4) 0.4689(3) 0.0344(12) Uani 1 1 d . . .
C8 C 0.0665(4) 1.0136(4) 0.3581(3) 0.0325(11) Uani 1 1 d . . .
C9 C 0.8582(4) 0.0317(4) 0.1088(3) 0.0348(12) Uani 1 1 d . . .
C10 C 0.6432(4) 0.4260(4) -0.0932(3) 0.0348(12) Uani 1 1 d . . .
C11 C 0.8448(4) 0.0077(4) 0.0314(3) 0.0292(11) Uani 1 1 d . . .
C12 C 0.6382(4) 0.5255(4) -0.0560(3) 0.0305(11) Uani 1 1 d . . .
C13 C 0.0505(5) 1.1253(4) 0.4710(3) 0.0368(12) Uani 1 1 d . . .
C14 C 0.6535(4) 0.4922(4) 0.3734(3) 0.0332(12) Uani 1 1 d . . .
C15 C 0.5809(4) 0.6406(4) -0.0801(3) 0.0377(12) Uani 1 1 d . . .
C17 C -0.1808(5) 1.1288(4) 0.3844(3) 0.0424(13) Uani 1 1 d . . .
H17 H -0.2671 1.1675 0.3920 0.051 Uiso 1 1 calc R . .
C18 C 0.9203(5) -0.2147(4) 0.0579(3) 0.0364(12) Uani 1 1 d . . .
C19 C 0.5073(5) 0.6817(4) -0.1417(3) 0.0448(13) Uani 1 1 d . . .
C20 C 0.6965(5) 0.5800(4) 0.0350(3) 0.0527(15) Uani 1 1 d . . .
H20 H 0.7330 0.5629 0.0768 0.063 Uiso 1 1 calc R . .
C21 C 0.4637(5) 0.5025(4) 0.3259(3) 0.0449(13) Uani 1 1 d U . .
H21 H 0.4009 0.5030 0.3071 0.054 Uiso 1 1 calc R . .
C22 C 0.8029(5) -0.0197(4) -0.1015(3) 0.0504(14) Uani 1 1 d . . .
H22 H 0.7868 -0.0258 -0.1485 0.061 Uiso 1 1 calc R . .
C23 C 0.7832(5) 0.0873(4) -0.0815(3) 0.0454(14) Uani 1 1 d . . .
H23 H 0.7546 0.1516 -0.1156 0.054 Uiso 1 1 calc R . .
C24 C -0.1104(5) 1.0490(4) 0.3249(3) 0.0435(13) Uani 1 1 d . . .
H24 H -0.1508 1.0355 0.2936 0.052 Uiso 1 1 calc R . .
C25 C 0.8965(5) 0.3081(4) 0.1584(3) 0.0394(13) Uani 1 1 d . . .
C26 C 0.1252(4) 0.6937(4) 0.3253(3) 0.0419(13) Uani 1 1 d . . .
C27 C 0.5894(5) 0.4247(5) 0.2944(3) 0.0613(17) Uani 1 1 d U . .
H27 H 0.6065 0.3742 0.2556 0.074 Uiso 1 1 calc R . .
C28 C 0.6427(6) 0.6947(5) 0.0087(4) 0.079(2) Uani 1 1 d . . .
H28 H 0.6479 0.7520 0.0320 0.094 Uiso 1 1 calc R . .
C29 C 0.1371(5) 0.5107(5) 0.2911(4) 0.0690(18) Uani 1 1 d . . .
H29A H 0.2006 0.4810 0.2408 0.104 Uiso 1 1 calc R . .
H29B H 0.0668 0.4892 0.2995 0.104 Uiso 1 1 calc R . .
H29C H 0.1719 0.4788 0.3357 0.104 Uiso 1 1 calc R . .
C30 C 1.0360(5) 0.2941(4) 0.2302(3) 0.0645(17) Uani 1 1 d . . .
H30A H 1.0307 0.2193 0.2473 0.097 Uiso 1 1 calc R . .
H30B H 0.9993 0.3411 0.2767 0.097 Uiso 1 1 calc R . .
H30C H 1.1231 0.2847 0.2058 0.097 Uiso 1 1 calc R . .
C31 C 0.0119(5) 0.7029(5) 0.2352(3) 0.0703(18) Uani 1 1 d . . .
H31A H -0.0175 0.7847 0.2418 0.105 Uiso 1 1 calc R . .
H31B H -0.0592 0.6801 0.2511 0.105 Uiso 1 1 calc R . .
H31C H 0.0587 0.6867 0.1789 0.105 Uiso 1 1 calc R . .
C32 C 0.9752(7) 0.4589(6) 0.1344(4) 0.106(3) Uani 1 1 d . . .
H32A H 0.9881 0.4605 0.0768 0.159 Uiso 1 1 calc R . .
H32B H 1.0442 0.4684 0.1428 0.159 Uiso 1 1 calc R . .
H32C H 0.8975 0.5209 0.1586 0.159 Uiso 1 1 calc R . .
N1 N 0.8032(3) 0.1033(3) -0.0149(2) 0.0337(10) Uani 1 1 d . . .
N2 N 0.8447(4) -0.1160(3) -0.0556(2) 0.0468(11) Uani 1 1 d . . .
N3 N 0.6968(4) 0.4952(3) 0.0018(2) 0.0390(10) Uani 1 1 d . . .
N4 N 0.5832(5) 0.7276(4) -0.0491(3) 0.0652(14) Uani 1 1 d . . .
N5 N 0.4342(3) 0.5756(3) 0.3826(2) 0.0359(10) Uani 1 1 d . . .
N6 N 0.6828(4) 0.4196(4) 0.3166(3) 0.0483(12) Uani 1 1 d . . .
N7 N -0.1294(3) 1.1522(3) 0.4314(2) 0.0338(10) Uani 1 1 d . . .
N8 N 0.0122(4) 0.9911(3) 0.3106(2) 0.0446(11) Uani 1 1 d . . .
N9 N 0.0942(4) 0.6375(3) 0.2868(2) 0.0384(10) Uani 1 1 d . . .
N10 N 0.9690(4) 0.3498(3) 0.1717(2) 0.0388(10) Uani 1 1 d . . .
O1 O 0.2493(3) 0.8467(3) 0.36892(19) 0.0427(9) Uani 1 1 d . . .
O17 O 0.8463(3) -0.2601(3) 0.1029(2) 0.0621(11) Uani 1 1 d . . .
O2 O 0.8476(3) 0.1345(3) 0.11178(18) 0.0393(8) Uani 1 1 d . . .
O18 O 1.0398(3) -0.2575(3) 0.04460(19) 0.0449(9) Uani 1 1 d . . .
O3 O 0.2747(3) 0.9973(3) 0.2851(2) 0.0658(12) Uani 1 1 d . . .
O4 O 0.8742(4) -0.0458(3) 0.1616(2) 0.0613(11) Uani 1 1 d . . .
O5 O 0.5936(3) 0.4428(3) -0.1466(2) 0.0522(10) Uani 1 1 d . . .
O6 O 0.7041(3) 0.3267(3) -0.06521(19) 0.0477(9) Uani 1 1 d . . .
O7 O -0.0289(3) 1.2032(3) 0.52144(18) 0.0394(8) Uani 1 1 d . . .
O8 O 0.1637(3) 1.0765(3) 0.4630(2) 0.0495(10) Uani 1 1 d . . .
O9 O 0.3761(3) 0.7212(3) 0.49076(19) 0.0428(9) Uani 1 1 d . . .
O10 O 0.5740(3) 0.6606(3) 0.4927(2) 0.0546(10) Uani 1 1 d . . .
O11 O 0.1950(3) 0.6399(3) 0.3721(2) 0.0487(9) Uani 1 1 d . . .
O12 O 0.8337(3) 0.3557(3) 0.10960(19) 0.0422(9) Uani 1 1 d . . .
O13 O 0.6067(3) 0.3061(3) 0.1146(2) 0.0494(9) Uani 1 1 d . . .
O14 O 0.5637(3) 0.7021(3) -0.2131(2) 0.0674(12) Uani 1 1 d . . .
O15 O 0.2088(3) 0.5863(3) 0.5444(2) 0.0441(9) Uani 1 1 d . . .
O16 O 0.8271(3) 0.5410(3) 0.3538(2) 0.0569(10) Uani 1 1 d . . .
Sc1 Sc 0.78099(9) 0.28067(8) 0.03345(5) 0.0336(3) Uani 1 1 d . . .
Sc2 Sc 0.22797(8) 0.71531(8) 0.45777(5) 0.0336(3) 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
C1 O3 1.250(5) . ?
C1 O1 1.273(6) . ?
C1 C8 1.504(6) . ?
C3 N7 1.342(5) . ?
C3 C8 1.383(6) . ?
C3 C13 1.506(6) . ?
C4 N5 1.360(5) . ?
C4 C14 1.391(6) . ?
C4 C7 1.502(6) . ?
C5 N2 1.344(5) . ?
C5 C11 1.391(6) . ?
C5 C18 1.510(6) . ?
C6 O16 1.227(5) . ?
C6 O15 1.278(5) 2_666 ?
C6 C14 1.495(6) . ?
C7 O10 1.226(5) . ?
C7 O9 1.266(5) . ?
C8 N8 1.357(5) . ?
C9 O4 1.215(5) . ?
C9 O2 1.263(5) . ?
C9 C11 1.515(6) . ?
C10 O5 1.221(5) . ?
C10 O6 1.271(5) . ?
C10 C12 1.493(6) . ?
C11 N1 1.334(5) . ?
C12 N3 1.343(5) . ?
C12 C15 1.384(6) . ?
C13 O8 1.223(5) . ?
C13 O7 1.276(5) . ?
C14 N6 1.334(5) . ?
C15 N4 1.329(6) . ?
C15 C19 1.519(7) . ?
C17 N7 1.326(5) . ?
C17 C24 1.376(6) . ?
C17 H17 0.9300 . ?
C18 O17 1.234(5) . ?
C18 O18 1.276(5) . ?
C19 O14 1.234(5) . ?
C19 O13 1.254(6) 2_665 ?
C20 N3 1.313(5) . ?
C20 C28 1.383(7) . ?
C20 H20 0.9300 . ?
C21 N5 1.336(5) . ?
C21 C27 1.410(6) . ?
C21 H21 0.9300 . ?
C22 N2 1.336(6) . ?
C22 C23 1.366(6) . ?
C22 H22 0.9300 . ?
C23 N1 1.334(5) . ?
C23 H23 0.9300 . ?
C24 N8 1.317(5) . ?
C24 H24 0.9300 . ?
C25 O12 1.245(5) . ?
C25 N10 1.302(5) . ?
C26 O11 1.284(5) . ?
C26 N9 1.298(5) . ?
C27 N6 1.301(6) . ?
C27 H27 0.9300 . ?
C28 N4 1.349(7) . ?
C28 H28 0.9300 . ?
C29 N9 1.462(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N10 1.427(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N9 1.471(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N10 1.431(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 Sc1 2.425(4) . ?
N3 Sc1 2.498(4) . ?
N5 Sc2 2.462(4) . ?
N7 Sc2 2.436(4) 2_576 ?
O1 Sc2 2.083(3) . ?
O2 Sc1 2.126(3) . ?
O18 Sc1 2.065(3) 2_755 ?
O6 Sc1 2.117(3) . ?
O7 Sc2 2.130(3) 2_576 ?
O9 Sc2 2.112(3) . ?
O11 Sc2 2.143(3) . ?
O12 Sc1 2.161(3) . ?
O13 C19 1.254(6) 2_665 ?
O13 Sc1 2.033(3) . ?
O15 C6 1.278(5) 2_666 ?
O15 Sc2 2.035(3) . ?
Sc1 O18 2.065(3) 2_755 ?
Sc2 O7 2.130(3) 2_576 ?
Sc2 N7 2.436(4) 2_576 ?

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 O1 124.5(5) . . ?
O3 C1 C8 116.8(5) . . ?
O1 C1 C8 118.3(4) . . ?
N7 C3 C8 121.7(4) . . ?
N7 C3 C13 114.8(4) . . ?
C8 C3 C13 123.5(4) . . ?
N5 C4 C14 120.7(4) . . ?
N5 C4 C7 114.0(4) . . ?
C14 C4 C7 125.3(4) . . ?
N2 C5 C11 120.9(4) . . ?
N2 C5 C18 113.8(4) . . ?
C11 C5 C18 125.2(4) . . ?
O16 C6 O15 124.2(5) . 2_666 ?
O16 C6 C14 118.3(5) . . ?
O15 C6 C14 117.4(5) 2_666 . ?
O10 C7 O9 125.8(4) . . ?
O10 C7 C4 118.7(4) . . ?
O9 C7 C4 115.5(4) . . ?
N8 C8 C3 120.9(4) . . ?
N8 C8 C1 114.9(4) . . ?
C3 C8 C1 124.1(4) . . ?
O4 C9 O2 126.6(5) . . ?
O4 C9 C11 118.8(4) . . ?
O2 C9 C11 114.6(4) . . ?
O5 C10 O6 125.2(5) . . ?
O5 C10 C12 120.9(4) . . ?
O6 C10 C12 113.9(4) . . ?
N1 C11 C5 122.1(4) . . ?
N1 C11 C9 113.7(4) . . ?
C5 C11 C9 124.1(4) . . ?
N3 C12 C15 121.9(4) . . ?
N3 C12 C10 115.0(4) . . ?
C15 C12 C10 123.2(4) . . ?
O8 C13 O7 125.9(5) . . ?
O8 C13 C3 119.3(4) . . ?
O7 C13 C3 114.8(4) . . ?
N6 C14 C4 122.7(4) . . ?
N6 C14 C6 113.8(4) . . ?
C4 C14 C6 123.5(4) . . ?
N4 C15 C12 122.2(5) . . ?
N4 C15 C19 113.1(4) . . ?
C12 C15 C19 124.7(4) . . ?
N7 C17 C24 122.0(5) . . ?
N7 C17 H17 119.0 . . ?
C24 C17 H17 119.0 . . ?
O17 C18 O18 125.5(5) . . ?
O17 C18 C5 117.9(4) . . ?
O18 C18 C5 116.5(4) . . ?
O14 C19 O13 125.9(5) . 2_665 ?
O14 C19 C15 117.6(5) . . ?
O13 C19 C15 116.5(5) 2_665 . ?
N3 C20 C28 120.9(5) . . ?
N3 C20 H20 119.5 . . ?
C28 C20 H20 119.5 . . ?
N5 C21 C27 120.4(5) . . ?
N5 C21 H21 119.8 . . ?
C27 C21 H21 119.8 . . ?
N2 C22 C23 121.9(5) . . ?
N2 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
N1 C23 C22 122.7(5) . . ?
N1 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N8 C24 C17 122.4(5) . . ?
N8 C24 H24 118.8 . . ?
C17 C24 H24 118.8 . . ?
O12 C25 N10 123.2(5) . . ?
O11 C26 N9 121.2(5) . . ?
N6 C27 C21 123.5(5) . . ?
N6 C27 H27 118.2 . . ?
C21 C27 H27 118.2 . . ?
N4 C28 C20 123.4(5) . . ?
N4 C28 H28 118.3 . . ?
C20 C28 H28 118.3 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 N1 C23 115.9(4) . . ?
C11 N1 Sc1 114.4(3) . . ?
C23 N1 Sc1 129.7(3) . . ?
C22 N2 C5 116.5(4) . . ?
C20 N3 C12 116.9(4) . . ?
C20 N3 Sc1 130.2(4) . . ?
C12 N3 Sc1 112.9(3) . . ?
C15 N4 C28 114.7(5) . . ?
C21 N5 C4 116.5(4) . . ?
C21 N5 Sc2 130.6(3) . . ?
C4 N5 Sc2 112.8(3) . . ?
C27 N6 C14 116.1(4) . . ?
C17 N7 C3 116.5(4) . . ?
C17 N7 Sc2 129.8(3) . 2_576 ?
C3 N7 Sc2 113.7(3) . 2_576 ?
C24 N8 C8 116.5(4) . . ?
C26 N9 C29 123.7(5) . . ?
C26 N9 C31 119.3(5) . . ?
C29 N9 C31 117.0(4) . . ?
C25 N10 C30 121.2(4) . . ?
C25 N10 C32 121.3(5) . . ?
C30 N10 C32 117.2(4) . . ?
C1 O1 Sc2 151.6(3) . . ?
C9 O2 Sc1 127.4(3) . . ?
C18 O18 Sc1 149.8(3) . 2_755 ?
C10 O6 Sc1 130.4(3) . . ?
C13 O7 Sc2 127.4(3) . 2_576 ?
C7 O9 Sc2 128.4(3) . . ?
C26 O11 Sc2 126.9(3) . . ?
C25 O12 Sc1 130.3(3) . . ?
C19 O13 Sc1 159.5(4) 2_665 . ?
C6 O15 Sc2 153.6(3) 2_666 . ?
O13 Sc1 O18 177.14(14) . 2_755 ?
O13 Sc1 O6 90.43(14) . . ?
O18 Sc1 O6 92.00(13) 2_755 . ?
O13 Sc1 O2 85.63(13) . . ?
O18 Sc1 O2 93.47(13) 2_755 . ?
O6 Sc1 O2 140.24(12) . . ?
O13 Sc1 O12 93.45(13) . . ?
O18 Sc1 O12 83.71(12) 2_755 . ?
O6 Sc1 O12 140.73(13) . . ?
O2 Sc1 O12 79.02(12) . . ?
O13 Sc1 N1 94.30(13) . . ?
O18 Sc1 N1 87.90(12) 2_755 . ?
O6 Sc1 N1 71.99(12) . . ?
O2 Sc1 N1 68.91(12) . . ?
O12 Sc1 N1 146.25(13) . . ?
O13 Sc1 N3 86.18(13) . . ?
O18 Sc1 N3 93.35(12) 2_755 . ?
O6 Sc1 N3 67.28(12) . . ?
O2 Sc1 N3 151.24(13) . . ?
O12 Sc1 N3 74.02(13) . . ?
N1 Sc1 N3 139.27(13) . . ?
O15 Sc2 O1 179.50(14) . . ?
O15 Sc2 O9 92.09(13) . . ?
O1 Sc2 O9 87.51(13) . . ?
O15 Sc2 O7 91.96(13) . 2_576 ?
O1 Sc2 O7 88.55(12) . 2_576 ?
O9 Sc2 O7 142.00(12) . 2_576 ?
O15 Sc2 O11 91.93(13) . . ?
O1 Sc2 O11 88.20(13) . . ?
O9 Sc2 O11 141.44(13) . . ?
O7 Sc2 O11 76.10(12) 2_576 . ?
O15 Sc2 N7 87.53(12) . 2_576 ?
O1 Sc2 N7 92.64(12) . 2_576 ?
O9 Sc2 N7 73.29(12) . 2_576 ?
O7 Sc2 N7 69.15(12) 2_576 2_576 ?
O11 Sc2 N7 145.20(13) . 2_576 ?
O15 Sc2 N5 88.71(13) . . ?
O1 Sc2 N5 90.87(12) . . ?
O9 Sc2 N5 68.88(12) . . ?
O7 Sc2 N5 149.00(12) 2_576 . ?
O11 Sc2 N5 72.90(12) . . ?
N7 Sc2 N5 141.80(13) 2_576 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.065
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.095 0.405 0.491 637.1 133.5
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method ' Hydrothermal'
_chemical_properties_physical    catalysis
####################################################################### 
# 
# 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_zzq
_database_code_depnum_ccdc_archive 'CCDC 1054440'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H5 N2 O8 Sc'
_chemical_formula_weight         290.09

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0179(5)
_cell_length_b                   8.1281(6)
_cell_length_c                   10.1235(8)
_cell_angle_alpha                67.896(4)
_cell_angle_beta                 77.329(5)
_cell_angle_gamma                87.356(4)
_cell_volume                     595.89(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_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  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3361
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2087
_reflns_number_gt                1840
_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          SQUEEZE

_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)+(0.0490P)²+0.4869P] 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_number_reflns         2087
_refine_ls_number_parameters     179
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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
H8 H 0.778(6) 0.495(6) 0.264(4) 0.081(14) Uiso 1 1 d D . .
H7 H 0.870(4) 0.517(4) 0.129(3) 0.051(10) Uiso 1 1 d D . .
H6 H 0.823(5) 0.440(3) -0.057(4) 0.076(14) Uiso 1 1 d D . .
C2 C 0.6518(3) -0.0667(3) 0.0234(3) 0.0221(5) Uani 1 1 d . . .
H2 H 0.7567 -0.1154 0.0377 0.027 Uiso 1 1 calc R . .
O8 O 0.2429(2) 0.3295(3) 0.0968(2) 0.0336(5) Uani 1 1 d . . .
Sc1 Sc 0.72360(5) 0.18844(6) 0.21314(5) 0.01775(16) Uani 1 1 d . . .
O1 O 0.4940(2) 0.3203(2) 0.1610(2) 0.0266(4) Uani 1 1 d . . .
O2 O 0.8557(2) 0.3368(2) -0.0166(2) 0.0267(4) Uani 1 1 d D . .
O3 O 0.8134(2) 0.4381(2) 0.2072(2) 0.0297(4) Uani 1 1 d D . .
O4 O 0.5933(2) -0.0695(2) 0.35987(19) 0.0270(4) Uani 1 1 d . . .
O5 O 0.9103(2) 0.0084(2) 0.16909(18) 0.0236(4) Uani 1 1 d . . .
O6 O 0.5756(2) 0.2193(2) 0.42128(18) 0.0231(4) Uani 1 1 d . . .
O7 O 1.1001(3) -0.2012(3) 0.2293(2) 0.0347(5) Uani 1 1 d . . .
N1 N 0.5956(2) 0.0618(3) 0.0724(2) 0.0204(4) Uani 1 1 d . . .
N2 N 0.9035(3) 0.0875(3) 0.3973(2) 0.0241(5) Uani 1 1 d . . .
C1 C 0.4441(3) 0.1282(3) 0.0482(3) 0.0209(5) Uani 1 1 d . . .
C3 C 1.0047(3) -0.0856(3) 0.2514(3) 0.0217(5) Uani 1 1 d . . .
C4 C 1.0033(3) -0.0443(3) 0.3851(3) 0.0226(5) Uani 1 1 d . . .
C5 C 0.9005(3) 0.1340(4) 0.5121(3) 0.0272(6) Uani 1 1 d . . .
C6 C 0.3865(3) 0.2718(3) 0.1054(3) 0.0218(5) Uani 1 1 d . . .
C8 C 0.5042(3) -0.0836(3) 0.4828(3) 0.0208(5) Uani 1 1 d . . .
H5 H 0.868(6) 0.281(6) -0.075(4) 0.084(15) Uiso 1 1 d 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
C2 N1 1.337(3) . ?
C2 C1 1.386(4) 2_655 ?
C2 H2 0.9300 . ?
O8 C6 1.232(3) . ?
Sc1 O5 2.1395(17) . ?
Sc1 O1 2.1528(18) . ?
Sc1 O3 2.1597(19) . ?
Sc1 O4 2.2070(18) . ?
Sc1 O2 2.2165(19) . ?
Sc1 O6 2.2768(17) . ?
Sc1 N1 2.446(2) . ?
Sc1 N2 2.480(2) . ?
O1 C6 1.275(3) . ?
O2 H6 0.846(19) . ?
O2 H5 0.860(19) . ?
O3 H8 0.857(19) . ?
O3 H7 0.851(19) . ?
O4 C8 1.258(3) . ?
O5 C3 1.263(3) . ?
O6 C8 1.247(3) 2_656 ?
O7 C3 1.239(3) . ?
N1 C1 1.341(3) . ?
N2 C4 1.335(3) . ?
N2 C5 1.345(3) . ?
C1 C2 1.386(4) 2_655 ?
C1 C6 1.500(3) . ?
C3 C4 1.510(3) . ?
C4 C5 1.392(4) 2_756 ?
C5 C4 1.392(4) 2_756 ?
C8 O6 1.247(3) 2_656 ?
C8 C8 1.519(5) 2_656 ?

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
N1 C2 C1 120.9(2) . 2_655 ?
N1 C2 H2 119.5 . . ?
C1 C2 H2 119.5 2_655 . ?
O5 Sc1 O1 145.00(7) . . ?
O5 Sc1 O3 118.03(7) . . ?
O1 Sc1 O3 86.81(7) . . ?
O5 Sc1 O4 79.12(7) . . ?
O1 Sc1 O4 95.38(7) . . ?
O3 Sc1 O4 143.54(7) . . ?
O5 Sc1 O2 76.82(7) . . ?
O1 Sc1 O2 88.09(7) . . ?
O3 Sc1 O2 74.18(7) . . ?
O4 Sc1 O2 142.18(7) . . ?
O5 Sc1 O6 133.93(6) . . ?
O1 Sc1 O6 74.04(6) . . ?
O3 Sc1 O6 73.74(7) . . ?
O4 Sc1 O6 71.97(6) . . ?
O2 Sc1 O6 143.90(7) . . ?
O5 Sc1 N1 76.82(6) . . ?
O1 Sc1 N1 68.87(6) . . ?
O3 Sc1 N1 141.73(7) . . ?
O4 Sc1 N1 70.50(7) . . ?
O2 Sc1 N1 75.86(7) . . ?
O6 Sc1 N1 123.23(7) . . ?
O5 Sc1 N2 68.37(6) . . ?
O1 Sc1 N2 145.17(7) . . ?
O3 Sc1 N2 78.29(7) . . ?
O4 Sc1 N2 79.52(7) . . ?
O2 Sc1 N2 117.01(7) . . ?
O6 Sc1 N2 71.62(7) . . ?
N1 Sc1 N2 137.53(7) . . ?
C6 O1 Sc1 126.42(15) . . ?
Sc1 O2 H6 117(3) . . ?
Sc1 O2 H5 117(3) . . ?
H6 O2 H5 110(4) . . ?
Sc1 O3 H8 130(3) . . ?
Sc1 O3 H7 122(2) . . ?
H8 O3 H7 104(4) . . ?
C8 O4 Sc1 118.99(16) . . ?
C3 O5 Sc1 127.48(15) . . ?
C8 O6 Sc1 116.13(15) 2_656 . ?
C2 N1 C1 117.1(2) . . ?
C2 N1 Sc1 129.24(16) . . ?
C1 N1 Sc1 113.58(15) . . ?
C4 N2 C5 117.7(2) . . ?
C4 N2 Sc1 112.67(16) . . ?
C5 N2 Sc1 129.26(16) . . ?
N1 C1 C2 122.0(2) . 2_655 ?
N1 C1 C6 115.1(2) . . ?
C2 C1 C6 122.9(2) 2_655 . ?
O7 C3 O5 126.1(2) . . ?
O7 C3 C4 118.5(2) . . ?
O5 C3 C4 115.3(2) . . ?
N2 C4 C5 121.8(2) . 2_756 ?
N2 C4 C3 114.8(2) . . ?
C5 C4 C3 123.3(2) 2_756 . ?
N2 C5 C4 120.5(2) . 2_756 ?
O8 C6 O1 126.3(2) . . ?
O8 C6 C1 118.6(2) . . ?
O1 C6 C1 115.1(2) . . ?
O6 C8 O4 127.1(2) 2_656 . ?
O6 C8 C8 117.2(3) 2_656 2_656 ?
O4 C8 C8 115.7(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.068
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.031 0.500 0.500 114.3 28.6
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal and Microwave'
_chemical_properties_physical    catalysis
