# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Ga(OH)2TCPP
_database_code_depnum_ccdc_archive 'CCDC 1875994'
_audit_update_record             
;
2018-10-29 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_audit_creation_date             2018-10-26
_audit_creation_method           'by CrystalStructure 4.3'


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

_chemical_formula_sum            'C32 H18 Ga2 N2 O10'
_chemical_formula_moiety         'C32 H18 Ga2 N2 O10'
_chemical_formula_weight         729.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Cmmm
_space_group_name_Hall           '-C 2 2'
_space_group_IT_number           65
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
#------------------------------------------------------------------------------
_cell_length_a                   6.68115(16)
_cell_length_b                   21.2861(4)
_cell_length_c                   15.9030(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2261.66(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10733
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      29.66
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732.00
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.964

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            17880
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_theta_max         29.802
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1724
_reflns_number_gt                1460
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0932
_refine_ls_number_restraints     37
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1724
_refine_ls_number_parameters     85
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0600P)²+1.5377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ga Ga 0.2307 1.6083
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.250000 0.250000 0.500000 0.01788(13) Uani 1 4 d S T P . .
O1 O 0.500000 0.20818(9) 0.500000 0.0207(4) Uani 1 4 d DS T P . .
H1 H 0.500000 0.1632(10) 0.500000 0.24(5) Uiso 1 4 d DS . P . .
O7 O 0.3341(2) 0.30868(7) 0.40996(9) 0.0459(4) Uani 1 1 d . . . . .
N2 N 0.500000 0.43439(13) 0.000000 0.0428(9) Uani 1 4 d S T P . .
C1 C 0.500000 0.46776(11) 0.07266(14) 0.0425(7) Uani 1 2 d S T P A .
C3 C 0.500000 0.42988(11) 0.15218(13) 0.0381(6) Uani 1 2 d S T P . .
C4A C 0.3314(9) 0.3955(3) 0.1736(3) 0.0580(17) Uani 0.523(10) 1 d . U P A 1
H4A H 0.218261 0.394995 0.137433 0.070 Uiso 0.523(10) 1 calc R U P A 1
C5A C 0.3291(8) 0.3613(3) 0.2491(3) 0.0493(16) Uani 0.523(10) 1 d . U P A 1
H5A H 0.212400 0.339006 0.265619 0.059 Uiso 0.523(10) 1 calc R U P A 1
C4B C 0.3396(8) 0.4302(3) 0.2033(3) 0.0431(15) Uani 0.477(10) 1 d . U P A 2
H4B H 0.226041 0.454779 0.188932 0.052 Uiso 0.477(10) 1 calc R U P A 2
C5B C 0.3379(8) 0.3946(3) 0.2777(3) 0.0405(14) Uani 0.477(10) 1 d . U P A 2
H5B H 0.222485 0.394637 0.312518 0.049 Uiso 0.477(10) 1 calc R U P A 2
C6 C 0.500000 0.36039(11) 0.29983(13) 0.0288(5) Uani 1 2 d S T P . .
C7 C 0.500000 0.32250(10) 0.37960(12) 0.0246(4) Uani 1 2 d S T P A .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.8927(9) 13_556 ?
Ga1 O1 1.8927(9) . ?
Ga1 O7 1.9813(11) . ?
Ga1 O7 1.9814(11) 10_556 ?
Ga1 O7 1.9814(11) 6 ?
Ga1 O7 1.9814(11) 13_556 ?
O1 H1 0.96(2) . ?
O7 C7 1.2445(16) . ?
N2 C1 1.356(3) 10 ?
N2 C1 1.356(3) . ?
C1 C1 1.373(5) 2_665 ?
C1 C3 1.500(3) . ?
C3 C4B 1.345(5) 11_655 ?
C3 C4B 1.345(5) . ?
C3 C4A 1.386(6) 11_655 ?
C3 C4A 1.386(6) . ?
C4A C5A 1.404(5) . ?
C4A H4A 0.9500 . ?
C5A C6 1.398(5) . ?
C5A H5A 0.9500 . ?
C4B C5B 1.404(5) . ?
C4B H4B 0.9500 . ?
C5B C6 1.352(5) . ?
C5B H5B 0.9500 . ?
C6 C7 1.503(3) . ?

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 Ga1 O1 180.0 13_556 . ?
O1 Ga1 O7 87.34(5) 13_556 . ?
O1 Ga1 O7 92.66(5) . . ?
O1 Ga1 O7 87.34(5) 13_556 10_556 ?
O1 Ga1 O7 92.66(5) . 10_556 ?
O7 Ga1 O7 92.56(10) . 10_556 ?
O1 Ga1 O7 92.66(5) 13_556 6 ?
O1 Ga1 O7 87.34(5) . 6 ?
O7 Ga1 O7 87.44(10) . 6 ?
O7 Ga1 O7 180.00(6) 10_556 6 ?
O1 Ga1 O7 92.66(5) 13_556 13_556 ?
O1 Ga1 O7 87.34(5) . 13_556 ?
O7 Ga1 O7 180.0 . 13_556 ?
O7 Ga1 O7 87.44(10) 10_556 13_556 ?
O7 Ga1 O7 92.56(10) 6 13_556 ?
Ga1 O1 Ga1 123.89(10) 7_556 . ?
Ga1 O1 H1 118.06(5) 7_556 . ?
Ga1 O1 H1 118.06(5) . . ?
C7 O7 Ga1 132.99(12) . . ?
C1 N2 C1 116.8(3) 10 . ?
N2 C1 C1 121.58(14) . 2_665 ?
N2 C1 C3 115.9(2) . . ?
C1 C1 C3 122.52(13) 2_665 . ?
C4B C3 C4B 105.6(5) 11_655 . ?
C4A C3 C4A 108.7(5) 11_655 . ?
C4B C3 C1 120.5(2) 11_655 . ?
C4B C3 C1 120.5(2) . . ?
C4A C3 C1 119.4(2) 11_655 . ?
C4A C3 C1 119.4(2) . . ?
C3 C4A C5A 119.5(4) . . ?
C3 C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6 C5A C4A 119.5(4) . . ?
C6 C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
C3 C4B C5B 120.9(4) . . ?
C3 C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C6 C5B C4B 120.3(4) . . ?
C6 C5B H5B 119.9 . . ?
C4B C5B H5B 119.9 . . ?
C5B C6 C5B 106.4(5) . 11_655 ?
C5A C6 C5A 109.5(5) . 11_655 ?
C5B C6 C7 120.6(2) . . ?
C5B C6 C7 120.6(2) 11_655 . ?
C5A C6 C7 119.63(19) . . ?
C5A C6 C7 119.63(19) 11_655 . ?
O7 C7 O7 126.0(2) 11_655 . ?
O7 C7 C6 117.01(10) 11_655 . ?
O7 C7 C6 117.01(10) . . ?

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
O7 Ga1 O1 Ga1 46.34(5) . . . 7_556 ?
O7 Ga1 O1 Ga1 -46.34(5) 10_556 . . 7_556 ?
O7 Ga1 O1 Ga1 133.66(5) 6 . . 7_556 ?
O7 Ga1 O1 Ga1 -133.66(5) 13_556 . . 7_556 ?
C1 N2 C1 C1 0.000(0) 10 . . 2_665 ?
C1 N2 C1 C3 180.000(0) 10 . . . ?
N2 C1 C3 C4B 112.4(4) . . . 11_655 ?
C1 C1 C3 C4B -67.6(4) 2_665 . . 11_655 ?
N2 C1 C3 C4B -112.4(4) . . . . ?
C1 C1 C3 C4B 67.6(4) 2_665 . . . ?
N2 C1 C3 C4A 68.9(4) . . . 11_655 ?
C1 C1 C3 C4A -111.1(4) 2_665 . . 11_655 ?
N2 C1 C3 C4A -68.9(4) . . . . ?
C1 C1 C3 C4A 111.1(4) 2_665 . . . ?
C4A C3 C4A C5A 39.8(9) 11_655 . . . ?
C1 C3 C4A C5A -178.3(4) . . . . ?
C3 C4A C5A C6 -2.7(8) . . . . ?
C4B C3 C4B C5B -39.5(8) 11_655 . . . ?
C1 C3 C4B C5B 179.7(4) . . . . ?
C3 C4B C5B C6 1.3(7) . . . . ?
C4B C5B C6 C5B 37.3(8) . . . 11_655 ?
C4B C5B C6 C7 179.6(4) . . . . ?
C4A C5A C6 C5A -34.8(8) . . . 11_655 ?
C4A C5A C6 C7 -178.4(4) . . . . ?
Ga1 O7 C7 O7 -12.8(4) . . . 11_655 ?
Ga1 O7 C7 C6 168.41(14) . . . . ?
C5B C6 C7 O7 -158.0(4) . . . 11_655 ?
C5B C6 C7 O7 -20.9(5) 11_655 . . 11_655 ?
C5A C6 C7 O7 160.5(4) . . . 11_655 ?
C5A C6 C7 O7 20.6(5) 11_655 . . 11_655 ?
C5B C6 C7 O7 20.9(5) . . . . ?
C5B C6 C7 O7 158.0(4) 11_655 . . . ?
C5A C6 C7 O7 -20.6(5) . . . . ?
C5A C6 C7 O7 -160.5(4) 11_655 . . . ?


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






_exptl_crystal_recrystallization_method 
'Solvothermal reaction using DMF and HNO3(aq)'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_STA-27
_database_code_depnum_ccdc_archive 'CCDC 1875995'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_audit_creation_date             2018-05-21
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C32 H20 N2 O11 Sc2'
_chemical_formula_moiety         'C32 H20 N2 O11 Sc2'
_chemical_formula_weight         698.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P2/c
_space_group_name_Hall           '-P 2yc'
_space_group_IT_number           13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.504(7)
_cell_length_b                   9.443(4)
_cell_length_c                   15.975(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.277(14)
_cell_angle_gamma                90.0000
_cell_volume                     2308.2(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    623
_cell_measurement_theta_min      40.20
_cell_measurement_theta_max      67.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712.00
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.917

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            21991
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_theta_max         67.910
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4086
_reflns_number_gt                2631
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.1409
_refine_ls_wR_factor_ref         0.4218
_refine_ls_wR_factor_gt          0.4052
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4086
_refine_ls_number_parameters     214
_refine_ls_goodness_of_fit_ref   1.560
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sc Sc 0.3119 1.5331
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.04345(10) 0.44651(18) 0.65128(10) 0.0402(6) Uani 1 1 d . . . . .
O1 O 0.000000 0.3475(9) 0.750000 0.044(2) Uani 1 2 d S T P . .
O2 O 0.1446(5) 0.2992(11) 0.6510(5) 0.082(3) Uani 1 1 d . . . . .
O10 O 0.0915(5) 0.5694(9) 0.5643(5) 0.067(2) Uani 1 1 d . . . . .
O11 O 0.0356(4) 0.6712(7) 0.4400(4) 0.0510(16) Uani 1 1 d . . . . .
O17 O 0.8763(4) 0.5701(9) 0.7606(5) 0.065(2) Uani 1 1 d . . . . .
O18 O 0.9389(4) 0.5859(7) 0.6438(4) 0.0467(15) Uani 1 1 d . . . . .
N2 N 0.4960(6) 0.8669(12) 0.5347(9) 0.094(4) Uani 1 1 d . . . . .
C1 C 0.4223(6) 0.9384(13) 0.4990(9) 0.073(4) Uani 1 1 d . . . . .
C3 C 0.5717(7) 0.9250(15) 0.5318(11) 0.090(5) Uani 1 1 d . . . . .
C4 C 0.3402(6) 0.8588(13) 0.4953(9) 0.071(4) Uani 1 1 d . . . . .
C5 C 0.2762(6) 0.8503(13) 0.4221(8) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.286658 0.893938 0.371070 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1986(6) 0.7795(12) 0.4233(6) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.156774 0.773422 0.372941 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1809(6) 0.7163(12) 0.4985(7) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.2429(9) 0.7202(18) 0.5697(9) 0.104(6) Uani 1 1 d . . . . .
H8 H 0.231987 0.674803 0.619990 0.125 Uiso 1 1 calc R U . . .
C9 C 0.3229(8) 0.7908(18) 0.5694(11) 0.113(7) Uani 1 1 d . . . . .
H9 H 0.365389 0.792673 0.619381 0.135 Uiso 1 1 calc R U . . .
C10 C 0.0973(6) 0.6465(11) 0.4997(6) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.6500(7) 0.8378(13) 0.5696(9) 0.071(3) Uani 1 1 d . . . . .
C12 C 0.6529(7) 0.7773(17) 0.6492(10) 0.092(5) Uani 1 1 d . . . . .
H12 H 0.605462 0.787687 0.679615 0.110 Uiso 1 1 calc R U . . .
C13 C 0.7250(7) 0.7033(16) 0.6823(9) 0.085(4) Uani 1 1 d . . . . .
H13 H 0.727163 0.662037 0.736868 0.102 Uiso 1 1 calc R U . . .
C14 C 0.7955(7) 0.6846(12) 0.6408(7) 0.059(3) Uani 1 1 d . . . . .
C15 C 0.7892(7) 0.7412(14) 0.5594(7) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.835128 0.725941 0.527607 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7183(8) 0.8177(16) 0.5253(9) 0.082(4) Uani 1 1 d . . . . .
H16 H 0.715664 0.857780 0.470407 0.098 Uiso 1 1 calc R U . . .
C17 C 0.8761(6) 0.6121(11) 0.6834(6) 0.050(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.039(4) . ?
Sc1 O10 2.041(7) . ?
Sc1 O11 2.070(6) 3_566 ?
Sc1 O18 2.077(7) 1_455 ?
Sc1 O17 2.080(7) 2_656 ?
Sc1 O2 2.097(8) . ?
Sc1 Sc1 3.624(3) 2_556 ?
O10 C10 1.279(12) . ?
O11 C10 1.259(12) . ?
O17 C17 1.295(12) . ?
O18 C17 1.268(12) . ?
N2 C3 1.303(14) . ?
N2 C1 1.371(13) . ?
C1 C3 1.388(16) 3_676 ?
C1 C4 1.472(14) . ?
C3 C11 1.510(16) . ?
C4 C5 1.409(16) . ?
C4 C9 1.410(18) . ?
C5 C6 1.379(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(15) . ?
C7 C10 1.456(12) . ?
C8 C9 1.408(15) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C16 1.378(19) . ?
C11 C12 1.389(18) . ?
C12 C13 1.352(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(15) . ?
C14 C17 1.490(13) . ?
C15 C16 1.354(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O10 171.7(3) . . ?
O1 Sc1 O11 93.8(3) . 3_566 ?
O10 Sc1 O11 93.7(3) . 3_566 ?
O1 Sc1 O18 89.0(2) . 1_455 ?
O10 Sc1 O18 88.1(3) . 1_455 ?
O11 Sc1 O18 86.1(3) 3_566 1_455 ?
O1 Sc1 O17 88.3(3) . 2_656 ?
O10 Sc1 O17 84.1(3) . 2_656 ?
O11 Sc1 O17 177.8(3) 3_566 2_656 ?
O18 Sc1 O17 93.4(3) 1_455 2_656 ?
O1 Sc1 O2 92.2(3) . . ?
O10 Sc1 O2 91.2(4) . . ?
O11 Sc1 O2 90.0(3) 3_566 . ?
O18 Sc1 O2 176.0(3) 1_455 . ?
O17 Sc1 O2 90.4(4) 2_656 . ?
O1 Sc1 Sc1 27.3(2) . 2_556 ?
O10 Sc1 Sc1 145.1(2) . 2_556 ?
O11 Sc1 Sc1 110.61(19) 3_566 2_556 ?
O18 Sc1 Sc1 69.76(18) 1_455 2_556 ?
O17 Sc1 Sc1 71.1(2) 2_656 2_556 ?
O2 Sc1 Sc1 112.7(3) . 2_556 ?
Sc1 O1 Sc1 125.4(5) 2_556 . ?
C10 O10 Sc1 162.7(7) . . ?
C10 O11 Sc1 136.5(7) . 3_566 ?
C17 O17 Sc1 136.5(6) . 2_656 ?
C17 O18 Sc1 138.6(6) . 1_655 ?
C3 N2 C1 118.2(9) . . ?
N2 C1 C3 120.4(10) . 3_676 ?
N2 C1 C4 115.0(9) . . ?
C3 C1 C4 124.6(9) 3_676 . ?
N2 C3 C1 121.1(11) . 3_676 ?
N2 C3 C11 115.2(10) . . ?
C1 C3 C11 123.5(9) 3_676 . ?
C5 C4 C9 117.9(9) . . ?
C5 C4 C1 123.4(11) . . ?
C9 C4 C1 118.6(10) . . ?
C6 C5 C4 121.0(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.6(9) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.4(9) . . ?
C8 C7 C10 120.7(10) . . ?
C6 C7 C10 120.0(8) . . ?
C7 C8 C9 120.8(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 120.3(11) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
O11 C10 O10 125.0(8) . . ?
O11 C10 C7 118.4(8) . . ?
O10 C10 C7 116.6(9) . . ?
C16 C11 C12 119.9(11) . . ?
C16 C11 C3 120.4(11) . . ?
C12 C11 C3 119.7(12) . . ?
C13 C12 C11 118.3(12) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 123.2(12) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 117.3(10) . . ?
C13 C14 C17 120.7(10) . . ?
C15 C14 C17 122.0(10) . . ?
C16 C15 C14 120.7(11) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.5(11) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O18 C17 O17 122.2(8) . . ?
O18 C17 C14 121.1(9) . . ?
O17 C17 C14 116.6(9) . . ?

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
C3 N2 C1 C3 -6(3) . . . 3_676 ?
C3 N2 C1 C4 172.7(16) . . . . ?
C1 N2 C3 C1 6(3) . . . 3_676 ?
C1 N2 C3 C11 -177.9(14) . . . . ?
N2 C1 C4 C5 -132.7(15) . . . . ?
C3 C1 C4 C5 46(2) 3_676 . . . ?
N2 C1 C4 C9 49(2) . . . . ?
C3 C1 C4 C9 -131.7(18) 3_676 . . . ?
C9 C4 C5 C6 1(2) . . . . ?
C1 C4 C5 C6 -177.0(12) . . . . ?
C4 C5 C6 C7 1.2(19) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C5 C6 C7 C10 177.7(11) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C10 C7 C8 C9 -178.3(16) . . . . ?
C7 C8 C9 C4 0(3) . . . . ?
C5 C4 C9 C8 -2(3) . . . . ?
C1 C4 C9 C8 176.5(16) . . . . ?
Sc1 O11 C10 O10 -62.1(14) 3_566 . . . ?
Sc1 O11 C10 C7 121.4(10) 3_566 . . . ?
Sc1 O10 C10 O11 -6(3) . . . . ?
Sc1 O10 C10 C7 170(2) . . . . ?
C8 C7 C10 O11 164.7(14) . . . . ?
C6 C7 C10 O11 -15.8(16) . . . . ?
C8 C7 C10 O10 -12.1(19) . . . . ?
C6 C7 C10 O10 167.4(11) . . . . ?
N2 C3 C11 C16 131.3(17) . . . . ?
C1 C3 C11 C16 -53(2) 3_676 . . . ?
N2 C3 C11 C12 -48(2) . . . . ?
C1 C3 C11 C12 127.3(17) 3_676 . . . ?
C16 C11 C12 C13 2(2) . . . . ?
C3 C11 C12 C13 -178.1(15) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C12 C13 C14 C17 175.0(15) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C17 C14 C15 C16 -174.0(12) . . . . ?
C14 C15 C16 C11 -2(2) . . . . ?
C12 C11 C16 C15 -1(2) . . . . ?
C3 C11 C16 C15 179.1(13) . . . . ?
Sc1 O18 C17 O17 19.1(16) 1_655 . . . ?
Sc1 O18 C17 C14 -156.7(8) 1_655 . . . ?
Sc1 O17 C17 O18 -4.8(18) 2_656 . . . ?
Sc1 O17 C17 C14 171.1(8) 2_656 . . . ?
C13 C14 C17 O18 175.1(12) . . . . ?
C15 C14 C17 O18 -7.5(17) . . . . ?
C13 C14 C17 O17 -0.9(17) . . . . ?
C15 C14 C17 O17 176.5(11) . . . . ?


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







#===END
_exptl_crystal_recrystallization_method 
'Solvothermal reaction in DMF, HNO3(aq) and acetonitrile'
####################################################################### 
# 
# 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_STA-27-C
_database_code_depnum_ccdc_archive 'CCDC 1875996'
_audit_update_record             
;
2018-10-29 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_audit_creation_date             2018-10-26
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_RINTA01_STA-27-C            
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Crystals had been calcined to prepare this sample, resulting in
 significant loss of crystallinity and consequent poor data quality. However
 an unambiguous structure has been determined, with the exception of the HCO3-
 anion, which could be other equivalent/similar anions.
;
_vrf_PLAT020_STA-27-C            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.551 Report
RESPONSE: Crystals had been calcined to prepare this sample, resulting in
 significant loss of crystallinity and consequent poor data quality. However
 an unambiguous structure has been determined, with the exception of the HCO3-
 anion, which could be other equivalent/similar anions.
;
_vrf_PLAT026_STA-27-C            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: Crystals had been calcined to prepare this sample, resulting in
 significant loss of crystallinity and consequent low diffraction intensity and
 poor data quality. 
;

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

_chemical_formula_sum            'C34 H18 N2 O14 Sc2'
_chemical_formula_moiety         'C34 H18 N2 O14 Sc2'
_chemical_formula_weight         768.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pmna
_space_group_name_Hall           '-P 2ac 2'
_space_group_IT_number           53
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,-Z
3 1/2-X,+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -X,+Y,+Z
7 -1/2+X,-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   32.741(4)
_cell_length_b                   7.797(3)
_cell_length_c                   8.763(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2237.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    400
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      56.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780.00
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_T_max  0.970

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            18806
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_av_R_equivalents  0.5507
_diffrn_reflns_theta_max         68.585
_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2063
_reflns_number_gt                574
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2885
_refine_ls_R_factor_gt           0.1479
_refine_ls_wR_factor_ref         0.4332
_refine_ls_wR_factor_gt          0.3396
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2063
_refine_ls_number_parameters     121
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sc Sc 0.3119 1.5331
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.25916(8) 0.500000 0.500000 0.0975(16) Uani 1 2 d S T P . .
O9 O 0.3062(2) 0.3946(14) 0.6267(11) 0.102(3) Uani 1 1 d . . . . .
O10 O 0.2865(3) 0.3926(13) 0.8671(10) 0.108(3) Uani 1 1 d . . . . .
O11 O 0.2595(3) 0.2777(15) 0.3704(13) 0.130(4) Uani 1 1 d D . . . .
O12 O 0.250000 0.023(3) 0.250000 0.330(19) Uani 1 2 d DS T P . .
H12 H 0.243020 -0.012772 0.163469 0.396 Uiso 0.5 1 calc R U P . .
N2 N 0.500000 0.139(2) 0.907(2) 0.126(7) Uani 1 2 d S T P . .
C1 C 0.4654(3) 0.0697(16) 0.962(2) 0.116(6) Uani 1 1 d . . . . .
C3 C 0.4265(3) 0.158(2) 0.906(2) 0.105(5) Uani 1 1 d . . . . .
C4 C 0.4203(4) 0.198(2) 0.758(2) 0.127(6) Uani 1 1 d . . . . .
H4 H 0.441721 0.180746 0.686389 0.153 Uiso 1 1 calc R U . . .
C5 C 0.3823(4) 0.266(2) 0.707(2) 0.122(6) Uani 1 1 d . . . . .
H5 H 0.377263 0.289286 0.602295 0.146 Uiso 1 1 calc R U . . .
C6 C 0.3527(3) 0.2976(19) 0.818(2) 0.094(4) Uani 1 1 d . . . . .
C7 C 0.3597(3) 0.271(2) 0.971(2) 0.115(5) Uani 1 1 d . . . . .
H7 H 0.339496 0.299291 1.044460 0.138 Uiso 1 1 calc R U . . .
C8 C 0.3974(3) 0.2016(18) 1.015(2) 0.115(6) Uani 1 1 d . . . . .
H8 H 0.403135 0.184134 1.120132 0.138 Uiso 1 1 calc R U . . .
C9 C 0.3119(3) 0.3724(19) 0.7619(18) 0.084(4) Uani 1 1 d . . . . .
C11 C 0.250000 0.202(3) 0.250000 0.119(8) Uani 1 2 d DS T P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O9 2.069(9) 2_566 ?
Sc1 O9 2.070(9) . ?
Sc1 O10 2.071(9) 4_564 ?
Sc1 O10 2.071(9) 3_556 ?
Sc1 O11 2.073(11) 2_566 ?
Sc1 O11 2.073(11) . ?
O9 C9 1.211(14) . ?
O10 C9 1.253(13) . ?
O11 C11 1.250(12) . ?
O12 C11 1.392(18) . ?
O12 H12 0.8400 . ?
O12 H12 0.8400 3 ?
N2 C1 1.344(14) . ?
N2 C1 1.344(14) 6_655 ?
C1 C1 1.27(2) 2_557 ?
C1 C3 1.532(16) . ?
C3 C4 1.349(18) . ?
C3 C8 1.390(19) . ?
C4 C5 1.426(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(19) . ?
C6 C9 1.539(17) . ?
C7 C8 1.404(17) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Sc1 O9 83.8(5) 2_566 . ?
O9 Sc1 O10 94.3(3) 2_566 4_564 ?
O9 Sc1 O10 178.0(4) . 4_564 ?
O9 Sc1 O10 178.0(4) 2_566 3_556 ?
O9 Sc1 O10 94.3(3) . 3_556 ?
O10 Sc1 O10 87.7(5) 4_564 3_556 ?
O9 Sc1 O11 87.6(4) 2_566 2_566 ?
O9 Sc1 O11 91.9(4) . 2_566 ?
O10 Sc1 O11 88.5(4) 4_564 2_566 ?
O10 Sc1 O11 91.9(4) 3_556 2_566 ?
O9 Sc1 O11 91.9(4) 2_566 . ?
O9 Sc1 O11 87.6(4) . . ?
O10 Sc1 O11 91.9(4) 4_564 . ?
O10 Sc1 O11 88.5(4) 3_556 . ?
O11 Sc1 O11 179.3(6) 2_566 . ?
C9 O9 Sc1 134.1(8) . . ?
C9 O10 Sc1 160.9(10) . 3_556 ?
C11 O11 Sc1 149.1(14) . . ?
C11 O12 H12 109.5 . . ?
C11 O12 H12 109.471(9) . 3 ?
H12 O12 H12 141.1 . 3 ?
C1 N2 C1 114.7(16) . 6_655 ?
C1 C1 N2 122.1(8) 2_557 . ?
C1 C1 C3 123.5(7) 2_557 . ?
N2 C1 C3 113.9(11) . . ?
C4 C3 C8 120.2(13) . . ?
C4 C3 C1 122.4(13) . . ?
C8 C3 C1 117.4(15) . . ?
C3 C4 C5 121.1(14) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 116.9(15) . . ?
C6 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
C7 C6 C5 122.7(12) . . ?
C7 C6 C9 121.0(12) . . ?
C5 C6 C9 116.2(14) . . ?
C6 C7 C8 118.3(15) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C3 C8 C7 120.4(16) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O9 C9 O10 126.8(12) . . ?
O9 C9 C6 120.2(12) . . ?
O10 C9 C6 112.8(13) . . ?
O11 C11 O11 123(2) . 3 ?
O11 C11 O12 118.3(12) . . ?
O11 C11 O12 118.3(12) 3 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C1 C1 -12(4) 6_655 . . 2_557 ?
C1 N2 C1 C3 176.1(13) 6_655 . . . ?
C1 C1 C3 C4 -125(3) 2_557 . . . ?
N2 C1 C3 C4 47(2) . . . . ?
C1 C1 C3 C8 57(3) 2_557 . . . ?
N2 C1 C3 C8 -131.6(17) . . . . ?
C8 C3 C4 C5 -8(3) . . . . ?
C1 C3 C4 C5 174.2(14) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C4 C5 C6 C9 179.5(14) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C9 C6 C7 C8 179.6(13) . . . . ?
C4 C3 C8 C7 7(2) . . . . ?
C1 C3 C8 C7 -175.2(13) . . . . ?
C6 C7 C8 C3 -1(2) . . . . ?
Sc1 O9 C9 O10 9(2) . . . . ?
Sc1 O9 C9 C6 -176.3(9) . . . . ?
Sc1 O10 C9 O9 -45(4) 3_556 . . . ?
Sc1 O10 C9 C6 140(2) 3_556 . . . ?
C7 C6 C9 O9 -179.8(15) . . . . ?
C5 C6 C9 O9 3(2) . . . . ?
C7 C6 C9 O10 -5(2) . . . . ?
C5 C6 C9 O10 178.1(14) . . . . ?
Sc1 O11 C11 O11 18.3(13) . . . 3 ?
Sc1 O11 C11 O12 -161.7(13) . . . . ?


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







#===END
_exptl_crystal_recrystallization_method 
'Heating of existing crystals of STA-27 to 498K'
