#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121943.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4121943
loop_
_publ_author_name
'Graham, Alexander J.'
'Banu, Ana-Maria'
'Düren, Tina'
'Greenaway, Alex'
'McKellar, Scott C.'
'Mowat, John P. S.'
'Ward, Kenneth'
'Wright, Paul A.'
'Moggach, Stephen A.'
_publ_section_title
;
 Stabilization of Scandium Terephthalate MOFs against Reversible
 Amorphization and Structural Phase Transition by Guest Uptake at Extreme
 Pressure.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8606
_journal_page_last               8613
_journal_paper_doi               10.1021/ja411934f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C24 H6 N3 O18 Sc2'
_chemical_formula_sum            'C24 H6 N3 O18 Sc2'
_chemical_formula_weight         714.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-04-25
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 110.497(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6789(3)
_cell_length_b                   34.3705(14)
_cell_length_c                   11.0580(7)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     3089.7(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.673
_diffrn_measured_fraction_theta_max 0.631
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13040
_diffrn_reflns_theta_full        17.634
_diffrn_reflns_theta_max         23.512
_diffrn_reflns_theta_min         2.575
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.0004979
_refine_ls_shift/su_mean         0.0000137
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.34 1.23 0.826 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1211
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1102
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1091
_reflns_number_total             1451
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1131
_oxford_refine_ls_scale          0.0952(8)
_oxford_reflns_number_all        1451
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'Sc2NO2BDC3 in C2/c'
_cod_data_source_file            ScBDCN2.cif
_cod_data_source_block           Sc2NO2BDC3_in_MeOH_@_0.21_GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121943--4121962.cif.
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4121943
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT SC(1, U'S) UNTIL C(12) 
CONT N(4, U[ISO]) UNTIL N(12) 
CONT O(1, U'S) UNTIL O(6) 
CONT O(7, U[ISO]) UNTIL O(12) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST   1.478,.01= C(1) TO C(2) 
DIST   1.256,.01= C(1) TO O(1) 
DIST   1.243,.01= C(1) TO O(2) 
DIST   1.335,.01= C(2) TO C(3) 
DIST   1.371,.01= C(2) TO C(4) 
DIST   1.400,.01= C(3) TO C(4,-1,2,0,1) 
DIST   1.476,.01= C(4) TO N(4) 
DIST   1.512,.01= C(5) TO C(6) 
DIST   1.240,.01= C(5) TO O(3) 
DIST   1.247,.01= C(5) TO O(4) 
DIST   1.388,.01= C(6) TO C(7) 
DIST   1.373,.01= C(6) TO C(8) 
DIST   1.381,.01= C(7) TO C(8,2,1,1,0,1) 
DIST   1.508,.01= C(8) TO N(8) 
DIST   1.496,.01= C(9) TO C(10) 
DIST   1.250,.01= C(9) TO O(5) 
DIST   1.243,.01= C(9) TO O(6) 
DIST   1.362,.01= C(10) TO C(11) 
DIST   1.371,.01= C(10) TO C(12) 
DIST   1.397,.01= C(11) TO C(12,-1,1,0,1) 
DIST   1.423,.01= C(12) TO N(12) 
DIST   1.230,.01= N(4) TO O(7) 
DIST   1.230,.01= N(4) TO O(8) 
DIST   1.234,.01= N(8) TO O(9) 
DIST   1.223,.01= N(8) TO O(10) 
DIST   1.219,.01= N(12) TO O(11) 
DIST   1.227,.01= N(12) TO O(12) 
ANGL 118,1= O(1) TO C(1) TO C(2) 
ANGL 118,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 119,1= C(3) TO C(2) TO C(1) 
ANGL 123,1= C(4) TO C(2) TO C(1) 
ANGL 118,1= C(4) TO C(2) TO C(3) 
ANGL 121,1= C(4,-1,2,0,1) TO C(3) TO C(2) 
ANGL 121,1= C(3,-1,2,0,1) TO C(4) TO C(2) 
ANGL 123,1= N(4) TO C(4) TO C(2) 
ANGL 116,1= N(4) TO C(4) TO C(3,-1,2,0,1) 
ANGL 118,1= O(3) TO C(5) TO C(6) 
ANGL 117,1= O(4) TO C(5) TO C(6) 
ANGL 125,1= O(4) TO C(5) TO O(3) 
ANGL 119,1= C(7) TO C(6) TO C(5) 
ANGL 121,1= C(8) TO C(6) TO C(5) 
ANGL 119,1= C(8) TO C(6) TO C(7) 
ANGL 119,1= C(8,2,1,1,0,1) TO C(7) TO C(6) 
ANGL 121,1= C(7,2,1,1,0,1) TO C(8) TO C(6) 
ANGL 125,1= N(8) TO C(8) TO C(6) 
ANGL 113,1= N(8) TO C(8) TO C(7,2,1,1,0,1) 
ANGL 118,1= O(5) TO C(9) TO C(10) 
ANGL 119,1= O(6) TO C(9) TO C(10) 
ANGL 124,1= O(6) TO C(9) TO O(5) 
ANGL 120,1= C(11) TO C(10) TO C(9) 
ANGL 121,1= C(12) TO C(10) TO C(9) 
ANGL 119,1= C(12) TO C(10) TO C(11) 
ANGL 122,1= C(12,-1,1,0,1) TO C(11) TO C(10) 
ANGL 119,1= C(11,-1,1,0,1) TO C(12) TO C(10) 
ANGL 125,1= N(12) TO C(12) TO C(10) 
ANGL 115,1= N(12) TO C(12) TO C(11,-1,1,0,1) 
ANGL 118,1= O(7) TO N(4) TO C(4) 
ANGL 118,1= O(8) TO N(4) TO C(4) 
ANGL 124,1= O(8) TO N(4) TO O(7) 
ANGL 118,1= O(9) TO N(8) TO C(8) 
ANGL 118,1= O(10) TO N(8) TO C(8) 
ANGL 125,1= O(10) TO N(8) TO O(9) 
ANGL 117,1= O(11) TO N(12) TO C(12) 
ANGL 118,1= O(12) TO N(12) TO C(12) 
ANGL 124,1= O(12) TO N(12) TO O(11) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00200 = C(2) TO C(4) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4,-1,2,0,1) 
VIBR .0, 0.00500 = C(2) TO C(4,-1,2,0,1) 
VIBR .0, 0.00500 = C(2) TO C(3,-1,2,0,1) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00200 = C(5) TO O(3) 
VIBR .0, 0.00200 = C(5) TO O(4) 
VIBR .0, 0.00500 = O(3) TO C(6) 
VIBR .0, 0.00500 = O(4) TO C(6) 
VIBR .0, 0.00500 = O(4) TO O(3) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00200 = C(6) TO C(8) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(7) 
VIBR .0, 0.00200 = C(7) TO C(8,2,1,1,0,1) 
VIBR .0, 0.00500 = C(8,2,1,1,0,1) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(7,2,1,1,0,1) 
VIBR .0, 0.00200 = C(9) TO C(10) 
VIBR .0, 0.00200 = C(9) TO O(5) 
VIBR .0, 0.00200 = C(9) TO O(6) 
VIBR .0, 0.00500 = O(5) TO C(10) 
VIBR .0, 0.00500 = O(6) TO C(10) 
VIBR .0, 0.00500 = O(6) TO O(5) 
VIBR .0, 0.00200 = C(10) TO C(11) 
VIBR .0, 0.00200 = C(10) TO C(12) 
VIBR .0, 0.00500 = C(11) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(11) 
VIBR .0, 0.00200 = C(11) TO C(12,-1,1,0,1) 
VIBR .0, 0.00500 = C(10) TO C(12,-1,1,0,1) 
VIBR .0, 0.00500 = C(10) TO C(11,-1,1,0,1) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.08000 = C(1) TO O(1) 
U(IJ) .0, 0.08000 = C(1) TO O(2) 
U(IJ) .0, 0.04000 = C(2) TO C(3) 
U(IJ) .0, 0.04000 = C(2) TO C(4) 
U(IJ) .0, 0.04000 = C(3) TO C(4,-1,2,0,1) 
U(IJ) .0, 0.04000 = C(5) TO C(6) 
U(IJ) .0, 0.08000 = C(5) TO O(3) 
U(IJ) .0, 0.08000 = C(5) TO O(4) 
U(IJ) .0, 0.04000 = C(6) TO C(7) 
U(IJ) .0, 0.04000 = C(6) TO C(8) 
U(IJ) .0, 0.04000 = C(7) TO C(8,2,1,1,0,1) 
U(IJ) .0, 0.04000 = C(9) TO C(10) 
U(IJ) .0, 0.08000 = C(9) TO O(5) 
U(IJ) .0, 0.08000 = C(9) TO O(6) 
U(IJ) .0, 0.04000 = C(10) TO C(11) 
U(IJ) .0, 0.04000 = C(10) TO C(12) 
U(IJ) .0, 0.04000 = C(11) TO C(12,-1,1,0,1) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = N(4) TO O(7) 
VIBR .0, 0.00200 = N(4) TO O(8) 
VIBR .0, 0.00500 = O(8) TO O(7) 
VIBR .0, 0.00200 = N(8) TO O(9) 
VIBR .0, 0.00200 = N(8) TO O(10) 
VIBR .0, 0.00500 = O(10) TO O(9) 
VIBR .0, 0.00200 = N(12) TO O(11) 
VIBR .0, 0.00200 = N(12) TO O(12) 
VIBR .0, 0.00500 = O(12) TO O(11) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = N(4) TO O(7) 
U(IJ) .0, 0.08000 = N(4) TO O(8) 
U(IJ) .0, 0.08000 = N(8) TO O(9) 
U(IJ) .0, 0.08000 = N(8) TO O(10) 
U(IJ) .0, 0.08000 = N(12) TO O(11) 
U(IJ) .0, 0.08000 = N(12) TO O(12) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sc1 Sc 0.5000 0.61296(6) 0.2500 0.0190 1.0000 Uani S T
Sc2 Sc 0.0000 0.63367(6) 0.2500 0.0204 1.0000 Uani S T
C1 C 0.2284(10) 0.6805(2) 0.1380(11) 0.0383 1.0000 Uani D U
C2 C 0.2370(12) 0.7162(2) 0.0656(14) 0.0589 1.0000 Uani D U
C3 C 0.3552(18) 0.7201(3) 0.016(2) 0.0990 1.0000 Uani D U
C4 C 0.1237(15) 0.7453(3) 0.0428(19) 0.0965 1.0000 Uani D U
C5 C 0.3418(8) 0.6232(3) 0.4722(7) 0.0331 1.0000 Uani D U
C6 C 0.4230(8) 0.6239(3) 0.6166(6) 0.0399 1.0000 Uani D U
C7 C 0.5932(9) 0.6229(4) 0.6709(8) 0.0564 1.0000 Uani D U
C8 C 0.3316(8) 0.6243(4) 0.6966(8) 0.0619 1.0000 Uani D U
C9 C 0.1835(7) 0.5660(2) 0.1398(10) 0.0308 1.0000 Uani D U
C10 C 0.0894(8) 0.5317(2) 0.0674(12) 0.0462 1.0000 Uani D U
C11 C -0.0722(10) 0.5272(3) 0.0510(16) 0.0718 1.0000 Uani D U
C12 C 0.1635(10) 0.5046(3) 0.0158(16) 0.0703 1.0000 Uani D U
N4 N -0.041(2) 0.7393(6) 0.051(4) 0.294(18) 0.5000 Uiso D U
N8 N 0.1472(13) 0.6299(5) 0.654(2) 0.154(8) 0.5000 Uiso D U
N12 N 0.3226(16) 0.5085(5) 0.008(2) 0.176(9) 0.5000 Uiso D U
O1 O 0.1075(8) 0.67709(18) 0.1743(9) 0.0443 1.0000 Uani D U
O2 O 0.3363(9) 0.6555(2) 0.1550(11) 0.0659 1.0000 Uani D U
O3 O 0.1951(7) 0.6332(2) 0.4265(8) 0.0455 1.0000 Uani D U
O4 O 0.4277(9) 0.6133(2) 0.4070(8) 0.0535 1.0000 Uani D U
O5 O 0.1060(7) 0.59044(17) 0.1793(8) 0.0424 1.0000 Uani D U
O6 O 0.3319(7) 0.56887(17) 0.1561(8) 0.0396 1.0000 Uani D U
O7 O -0.078(5) 0.7590(18) 0.130(6) 0.294(18) 0.5000 Uiso D U
O8 O -0.134(4) 0.7157(17) -0.023(6) 0.294(18) 0.5000 Uiso D U
O9 O 0.094(3) 0.6633(7) 0.656(4) 0.154(8) 0.5000 Uiso D U
O10 O 0.061(2) 0.6010(7) 0.625(4) 0.154(8) 0.5000 Uiso D U
O11 O 0.427(3) 0.4856(11) 0.071(4) 0.176(9) 0.5000 Uiso D U
O12 O 0.340(4) 0.5310(10) -0.072(4) 0.176(9) 0.5000 Uiso D U
H31 H 0.4233 0.6984 0.0165 0.0923 1.0000 Uiso R .
H71 H 0.6579 0.6213 0.6172 0.0743 1.0000 Uiso R .
H111 H -0.1251 0.5465 0.0839 0.0699 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2519 0.3716 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 5_655 Sc1 O2 5_655 91.4(3) yes
O6 5_655 Sc1 O4 5_655 93.3(3) yes
O2 5_655 Sc1 O4 5_655 93.9(3) yes
O6 5_655 Sc1 O2 . 178.8(4) yes
O2 5_655 Sc1 O2 . 89.2(6) yes
O4 5_655 Sc1 O2 . 85.7(3) yes
O6 5_655 Sc1 O4 . 87.2(3) yes
O2 5_655 Sc1 O4 . 85.7(3) yes
O4 5_655 Sc1 O4 . 179.3(5) yes
O2 . Sc1 O4 . 93.9(3) yes
O6 5_655 Sc1 O6 . 88.0(4) yes
O2 5_655 Sc1 O6 . 178.8(4) yes
O4 5_655 Sc1 O6 . 87.2(3) yes
O2 . Sc1 O6 . 91.4(3) yes
O4 . Sc1 O6 . 93.3(3) yes
O3 5_555 Sc2 O1 5_555 92.9(3) yes
O3 5_555 Sc2 O5 5_555 91.5(3) yes
O1 5_555 Sc2 O5 5_555 92.4(3) yes
O3 5_555 Sc2 O1 . 87.7(3) yes
O1 5_555 Sc2 O1 . 88.6(4) yes
O5 5_555 Sc2 O1 . 178.8(4) yes
O3 5_555 Sc2 O3 . 179.1(4) yes
O1 5_555 Sc2 O3 . 87.7(3) yes
O5 5_555 Sc2 O3 . 87.9(3) yes
O1 . Sc2 O3 . 92.9(3) yes
O3 5_555 Sc2 O5 . 87.9(3) yes
O1 5_555 Sc2 O5 . 178.8(4) yes
O5 5_555 Sc2 O5 . 86.6(4) yes
O1 . Sc2 O5 . 92.4(3) yes
O3 . Sc2 O5 . 91.5(3) yes
C2 . C1 O1 . 117.2(5) yes
C2 . C1 O2 . 118.7(5) yes
O1 . C1 O2 . 124.1(5) yes
C1 . C2 C3 . 119.9(5) yes
C1 . C2 C4 . 122.5(5) yes
C3 . C2 C4 . 117.5(5) yes
C4 4_565 C3 C2 . 121.4(6) yes
C4 4_565 C3 H31 . 119.5 no
C2 . C3 H31 . 119.0 no
C3 4_565 C4 C2 . 120.5(5) yes
C3 4_565 C4 N4 . 115.7(8) yes
C2 . C4 N4 . 122.5(7) yes
C6 . C5 O3 . 117.4(5) yes
C6 . C5 O4 . 117.6(5) yes
O3 . C5 O4 . 124.9(6) yes
C5 . C6 C7 . 119.4(5) yes
C5 . C6 C8 . 121.4(5) yes
C7 . C6 C8 . 119.2(5) yes
C6 . C7 C8 5_656 119.6(6) yes
C6 . C7 H71 . 120.2 no
C8 5_656 C7 H71 . 120.1 no
C7 5_656 C8 C6 . 121.1(5) yes
C7 5_656 C8 N8 . 113.1(7) yes
C6 . C8 N8 . 125.6(7) yes
C10 . C9 O5 . 117.3(4) yes
C10 . C9 O6 . 118.9(4) yes
O5 . C9 O6 . 123.8(5) yes
C9 . C10 C11 . 120.3(4) yes
C9 . C10 C12 . 120.9(4) yes
C11 . C10 C12 . 118.8(4) yes
C12 2_565 C11 C10 . 121.8(5) yes
C12 2_565 C11 H111 . 119.3 no
C10 . C11 H111 . 118.9 no
C11 2_565 C12 C10 . 119.4(5) yes
C11 2_565 C12 N12 . 115.2(7) yes
C10 . C12 N12 . 124.8(7) yes
C4 . N4 O7 . 117.8(7) yes
C4 . N4 O8 . 118.1(8) yes
O7 . N4 O8 . 124.1(7) yes
C8 . N8 O9 . 118.1(7) yes
C8 . N8 O10 . 117.5(7) yes
O9 . N8 O10 . 124.3(7) yes
C12 . N12 O11 . 116.6(7) yes
C12 . N12 O12 . 118.3(8) yes
O11 . N12 O12 . 124.5(8) yes
Sc2 . O1 C1 . 137.6(4) yes
Sc1 . O2 C1 . 157.7(8) yes
Sc2 . O3 C5 . 139.7(5) yes
Sc1 . O4 C5 . 155.9(6) yes
Sc2 . O5 C9 . 174.3(5) yes
Sc1 . O6 C9 . 129.2(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 O6 5_655 2.108(5) yes
Sc1 O2 5_655 2.052(6) yes
Sc1 O4 5_655 2.042(8) yes
Sc1 O2 . 2.052(6) yes
Sc1 O4 . 2.042(8) yes
Sc1 O6 . 2.108(5) yes
Sc2 O3 5_555 2.089(8) yes
Sc2 O1 5_555 2.085(6) yes
Sc2 O5 5_555 2.042(5) yes
Sc2 O1 . 2.085(6) yes
Sc2 O3 . 2.089(8) yes
Sc2 O5 . 2.042(5) yes
C1 C2 . 1.481(7) yes
C1 O1 . 1.253(6) yes
C1 O2 . 1.237(7) yes
C2 C3 . 1.331(7) yes
C2 C4 . 1.361(7) yes
C3 C4 4_565 1.398(7) yes
C3 H31 . 0.950 no
C4 N4 . 1.478(9) yes
C5 C6 . 1.503(7) yes
C5 O3 . 1.242(7) yes
C5 O4 . 1.253(7) yes
C6 C7 . 1.387(8) yes
C6 C8 . 1.379(8) yes
C7 C8 5_656 1.380(8) yes
C7 H71 . 0.950 no
C8 N8 . 1.514(8) yes
C9 C10 . 1.499(6) yes
C9 O5 . 1.245(6) yes
C9 O6 . 1.240(6) yes
C10 C11 . 1.359(7) yes
C10 C12 . 1.365(7) yes
C11 C12 2_565 1.397(7) yes
C11 H111 . 0.950 no
C12 N12 . 1.419(9) yes
N4 O7 . 1.230(9) yes
N4 O8 . 1.233(9) yes
N8 O9 . 1.239(9) yes
N8 O10 . 1.218(9) yes
N12 O11 . 1.216(9) yes
N12 O12 . 1.229(9) yes
