#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121960.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_4121960
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             13-05-06
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 109.949(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6111(3)
_cell_length_b                   34.260(4)
_cell_length_c                   10.9614(4)
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     3039.8(4)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         27000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.492
_diffrn_measured_fraction_theta_max 0.474
_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  0.198
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6675
_diffrn_reflns_theta_full        15.259
_diffrn_reflns_theta_max         19.818
_diffrn_reflns_theta_min         3.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         443
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.3238
_refine_ls_R_factor_gt           0.1177
_refine_ls_shift/su_max          0.0000984
_refine_ls_shift/su_mean         0.0000098
_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: 
 3.51 2.18 2.60 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1352
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1190
_reflns_limit_h_max              7
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                443
_reflns_number_total             657
_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   0.1177
_oxford_refine_ls_scale          0.289(5)
_oxford_reflns_number_all        640
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'ST2047 in C2/c'
_cod_data_source_file            ScBDCNF1.cif
_cod_data_source_block           ScBDCNF1
_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_cell_volume        3039.7(4)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4121960
#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) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   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 0.6115(3) 0.2500 0.0644 1.0000 Uani S T
Sc2 Sc 0.0000 0.6336(3) 0.2500 0.0412 1.0000 Uani S T
C1 C 0.2286(16) 0.6807(4) 0.1393(19) 0.0688 1.0000 Uani D U
C2 C 0.2435(17) 0.7174(4) 0.0738(19) 0.0834 1.0000 Uani D U
C3 C 0.365(2) 0.7211(5) 0.025(2) 0.0986 1.0000 Uani D U
C4 C 0.136(2) 0.7479(5) 0.058(2) 0.0994 1.0000 Uani D U
C5 C 0.3368(10) 0.6234(7) 0.4727(6) 0.0674 1.0000 Uani D U
C6 C 0.4216(7) 0.6225(8) 0.6177(5) 0.0605 1.0000 Uani D U
C7 C 0.5921(8) 0.6243(8) 0.6687(7) 0.0576 1.0000 Uani D U
C8 C 0.3318(7) 0.6205(7) 0.6994(6) 0.0598 1.0000 Uani D U
C9 C 0.1874(9) 0.5657(4) 0.1385(14) 0.0636 1.0000 Uani D U
C10 C 0.0933(10) 0.5308(4) 0.0706(18) 0.0785 1.0000 Uani D U
C11 C -0.0710(11) 0.5281(4) 0.051(2) 0.0899 1.0000 Uani D U
C12 C 0.1641(11) 0.5039(4) 0.0131(17) 0.0834 1.0000 Uani D U
N4 N -0.005(3) 0.7466(9) 0.105(4) 0.33(2) 0.5000 Uiso D U
N8 N 0.1477(11) 0.6265(8) 0.6567(16) 0.126(7) 0.5000 Uiso D U
N12 N 0.3224(17) 0.5075(6) 0.000(2) 0.175(10) 0.5000 Uiso D U
O1 O 0.1067(11) 0.6768(5) 0.1750(10) 0.0659 1.0000 Uani D U
O2 O 0.3377(15) 0.6555(5) 0.1560(17) 0.0945 1.0000 Uani D U
O3 O 0.1895(8) 0.6334(6) 0.4292(7) 0.0677 1.0000 Uani D U
O4 O 0.4218(10) 0.6135(6) 0.4060(7) 0.0847 1.0000 Uani D U
O5 O 0.1110(11) 0.5901(5) 0.1813(14) 0.0829 1.0000 Uani D U
O6 O 0.3385(8) 0.5671(5) 0.1591(10) 0.0849 1.0000 Uani D U
O7 O -0.001(8) 0.768(2) 0.196(6) 0.33(2) 0.5000 Uiso D U
O8 O -0.128(5) 0.728(3) 0.041(7) 0.33(2) 0.5000 Uiso D U
O9 O 0.097(2) 0.6604(9) 0.650(3) 0.126(7) 0.5000 Uiso D U
O10 O 0.0597(18) 0.5975(10) 0.626(3) 0.126(7) 0.5000 Uiso D U
O11 O 0.420(3) 0.4811(12) 0.044(4) 0.175(10) 0.5000 Uiso D U
O12 O 0.340(4) 0.5324(13) -0.075(4) 0.175(10) 0.5000 Uiso D U
H31 H 0.4531 0.7028 0.0479 0.1222 1.0000 Uiso R .
H71 H 0.6553 0.6284 0.6137 0.0685 1.0000 Uiso R .
H111 H -0.1236 0.5484 0.0807 0.1100 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'
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'
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'
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
O2 5_655 Sc1 O6 5_655 93.8(7) yes
O2 5_655 Sc1 O4 5_655 91.9(6) yes
O6 5_655 Sc1 O4 5_655 94.0(6) yes
O2 5_655 Sc1 O2 . 86.7(11) yes
O6 5_655 Sc1 O2 . 179.1(6) yes
O4 5_655 Sc1 O2 . 85.3(6) yes
O2 5_655 Sc1 O4 . 85.3(6) yes
O6 5_655 Sc1 O4 . 88.9(5) yes
O4 5_655 Sc1 O4 . 176.1(13) yes
O2 . Sc1 O4 . 91.9(6) yes
O2 5_655 Sc1 O6 . 179.1(6) yes
O6 5_655 Sc1 O6 . 85.6(9) yes
O4 5_655 Sc1 O6 . 88.9(5) yes
O2 . Sc1 O6 . 93.8(7) yes
O4 . Sc1 O6 . 94.0(6) yes
O3 5_555 Sc2 O1 5_555 93.8(6) yes
O3 5_555 Sc2 O5 5_555 91.8(6) yes
O1 5_555 Sc2 O5 5_555 92.8(6) yes
O3 5_555 Sc2 O1 . 86.4(5) yes
O1 5_555 Sc2 O1 . 87.8(9) yes
O5 5_555 Sc2 O1 . 178.2(5) yes
O3 5_555 Sc2 O3 . 179.7(12) yes
O1 5_555 Sc2 O3 . 86.4(5) yes
O5 5_555 Sc2 O3 . 88.0(6) yes
O1 . Sc2 O3 . 93.8(6) yes
O3 5_555 Sc2 O5 . 88.0(6) yes
O1 5_555 Sc2 O5 . 178.2(5) yes
O5 5_555 Sc2 O5 . 86.7(9) yes
O1 . Sc2 O5 . 92.8(6) yes
O3 . Sc2 O5 . 91.8(6) yes
C2 . C1 O1 . 117.8(6) yes
C2 . C1 O2 . 118.5(5) yes
O1 . C1 O2 . 123.7(6) yes
C1 . C2 C3 . 119.2(6) yes
C1 . C2 C4 . 122.9(5) yes
C3 . C2 C4 . 117.9(5) yes
C4 4_565 C3 C2 . 120.4(6) yes
C4 4_565 C3 H31 . 119.9 no
C2 . C3 H31 . 119.7 no
C3 4_565 C4 C2 . 120.8(6) yes
C3 4_565 C4 N4 . 115.6(6) yes
C2 . C4 N4 . 122.6(6) yes
C6 . C5 O3 . 118.4(5) yes
C6 . C5 O4 . 116.3(5) yes
O3 . C5 O4 . 125.3(5) yes
C5 . C6 C7 . 119.4(5) yes
C5 . C6 C8 . 120.8(5) yes
C7 . C6 C8 . 119.7(4) yes
C6 . C7 C8 5_656 118.7(5) yes
C6 . C7 H71 . 120.6 no
C8 5_656 C7 H71 . 120.7 no
C7 5_656 C8 C6 . 120.7(5) yes
C7 5_656 C8 N8 . 112.8(6) yes
C6 . C8 N8 . 124.0(6) yes
C10 . C9 O5 . 117.2(5) yes
C10 . C9 O6 . 118.5(6) yes
O5 . C9 O6 . 123.9(5) yes
C9 . C10 C11 . 119.5(5) yes
C9 . C10 C12 . 121.1(5) yes
C11 . C10 C12 . 118.8(5) yes
C12 2_565 C11 C10 . 121.5(5) yes
C12 2_565 C11 H111 . 119.3 no
C10 . C11 H111 . 119.2 no
C11 2_565 C12 C10 . 119.2(5) yes
C11 2_565 C12 N12 . 115.1(6) yes
C10 . C12 N12 . 125.3(6) yes
C4 . N4 O7 . 117.7(7) yes
C4 . N4 O8 . 117.6(7) yes
O7 . N4 O8 . 123.9(7) yes
C8 . N8 O9 . 117.5(6) yes
C8 . N8 O10 . 117.6(6) yes
O9 . N8 O10 . 124.8(6) yes
C12 . N12 O11 . 116.8(6) yes
C12 . N12 O12 . 117.9(7) yes
O11 . N12 O12 . 123.7(7) yes
Sc2 . O1 C1 . 137.8(9) yes
Sc1 . O2 C1 . 157.7(11) yes
Sc2 . O3 C5 . 137.1(7) yes
Sc1 . O4 C5 . 158.3(10) yes
Sc2 . O5 C9 . 175.1(9) yes
Sc1 . O6 C9 . 127.2(8) yes
N4 . O7 O7 5_555 143(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 O2 5_655 2.076(14) yes
Sc1 O6 5_655 2.071(14) yes
Sc1 O4 5_655 2.041(7) yes
Sc1 O2 . 2.076(14) yes
Sc1 O4 . 2.041(7) yes
Sc1 O6 . 2.071(14) yes
Sc2 O3 5_555 2.082(7) yes
Sc2 O1 5_555 2.057(14) yes
Sc2 O5 5_555 2.046(13) yes
Sc2 O1 . 2.057(14) yes
Sc2 O3 . 2.082(7) yes
Sc2 O5 . 2.046(13) yes
C1 C2 . 1.476(7) yes
C1 O1 . 1.246(6) yes
C1 O2 . 1.242(7) yes
C2 C3 . 1.333(7) yes
C2 C4 . 1.369(7) yes
C3 C4 4_565 1.398(7) yes
C3 H31 . 0.950 no
C4 N4 . 1.473(7) yes
C5 C6 . 1.506(6) yes
C5 O3 . 1.241(6) yes
C5 O4 . 1.245(6) yes
C6 C7 . 1.383(6) yes
C6 C8 . 1.370(7) yes
C7 C8 5_656 1.375(7) yes
C7 H71 . 0.950 no
C8 N8 . 1.506(7) yes
C9 C10 . 1.494(7) yes
C9 O5 . 1.250(7) yes
C9 O6 . 1.243(6) yes
C10 C11 . 1.359(7) yes
C10 C12 . 1.371(7) yes
C11 C12 2_565 1.395(7) yes
C11 H111 . 0.950 no
C12 N12 . 1.425(7) yes
N4 O7 . 1.229(8) yes
N4 O8 . 1.229(8) yes
N8 O9 . 1.235(8) yes
N8 O10 . 1.223(7) yes
N12 O11 . 1.218(7) yes
N12 O12 . 1.226(7) yes
O7 O7 5_555 1.18(10) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
6 0 4 x
1 7 4 x
-1 9 6 x
-1 5 3 x
-1 7 7 x
1 1 8 x
-7 9 7 x
1 3 1 x
-6 8 3 x
4 0 6 x
3 9 7 x
4 4 4 x
-4 0 6 x
-1 7 5 x
#END Loops that were not found in dictionaries
