#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121956.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_4121956
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_absolute_configuration ad
_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           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.621(2)
_cell_length_b                   32.033(3)
_cell_length_c                   8.6911(5)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     5184.1(8)
_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 0.657
_diffrn_measured_fraction_theta_max 0.619
_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  0.094
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4133
_diffrn_reflns_theta_full        17.477
_diffrn_reflns_theta_max         23.303
_diffrn_reflns_theta_min         3.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.76
_refine_ls_abs_structure_details 'Flack (1983), 542 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.23(19)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1170
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.0033354
_refine_ls_shift/su_mean         0.0001113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2575
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2575
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                866
_reflns_number_total             1171
_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   0.1322
_oxford_refine_ls_scale          0.08457(12)
_oxford_reflns_number_all        1170
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Sc2NO2BDC3 in Fdd2'
_cod_data_source_file            ScBDCNF4.cif
_cod_data_source_block           ScBDCNO2_FC77_@_1.31_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_cell_volume        5184.0(8)
_cod_original_sg_symbol_Hall     'F 2 -2d '
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_database_code               4121956
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT SC(1, U'S) 
CONT C(1, U[ISO]) UNTIL N(10) 
CONT ENANTIO 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST   1.505,.01= C(1) TO C(2) 
DIST   1.24,.01= C(1) TO O(1) 
DIST   1.24,.01= C(1) TO O(2) 
DIST   1.24,.01= C(8) TO O(3) 
DIST   1.24,.01= C(8) TO O(6) 
DIST   1.24,.01= C(12) TO O(4) 
DIST   1.24,.01= C(12) TO O(5) 
DIST   1.359,.01= C(2) TO C(3) 
DIST   1.375,.01= C(2) TO C(7) 
DIST   1.392,.01= C(3) TO C(4) 
DIST   1.375,.01= C(4) TO C(5) 
DIST   1.359,.01= C(5) TO C(6) 
DIST   1.499,.01= C(5) TO C(12,2,4,0,-1) 
DIST   1.392,.01= C(6) TO C(7) 
DIST   1.499,.01= C(8) TO C(9) 
DIST   1.375,.01= C(9) TO C(10) 
DIST   1.359,.01= C(9) TO C(11) 
DIST   1.392,.01= C(10) TO C(10,4,3,-1,1,-1) 
DIST   1.392,.01= C(11) TO C(11,4,3,-1,1,-1) 
DIST   1.22,.01= O(41) TO N(4) 
DIST   1.22,.01= O(42) TO N(4) 
DIST   1.22,.01= O(71) TO N(7) 
DIST   1.22,.01= O(72) TO N(7) 
DIST   1.22,.01= O(101) TO N(10) 
DIST   1.22,.01= O(102) TO N(10) 
DIST   1.424,.01= C(4) TO N(4) 
DIST   1.424,.01= C(7) TO N(7) 
DIST   1.424,.01= C(10) TO N(10) 
ANGL 118,1= O(1) TO C(1) TO C(2) 
ANGL 121,1= O(2) TO C(1) TO C(2) 
ANGL 122,1= O(2) TO C(1) TO O(1) 
ANGL 117,1= C(3) TO C(2) TO C(1) 
ANGL 122,1= C(7) TO C(2) TO C(1) 
ANGL 120,1= C(7) TO C(2) TO C(3) 
ANGL 120,1= C(4) TO C(3) TO C(2) 
ANGL 115,1= C(5) TO C(4) TO C(3) 
ANGL 118,1= N(4) TO C(4) TO C(3) 
ANGL 126,1= N(4) TO C(4) TO C(5) 
ANGL 124,1= C(6) TO C(5) TO C(4) 
ANGL 114,1= C(12,2,4,0,-1) TO C(5) TO C(4) 
ANGL 122,1= C(12,2,4,0,-1) TO C(5) TO C(6) 
ANGL 122,1= C(7) TO C(6) TO C(5) 
ANGL 118,1= C(6) TO C(7) TO C(2) 
ANGL 128,1= N(7) TO C(7) TO C(2) 
ANGL 114,1= N(7) TO C(7) TO C(6) 
ANGL 113,1= O(3) TO C(8) TO C(9) 
ANGL 114,1= O(6) TO C(8) TO C(9) 
ANGL 132,1= O(6) TO C(8) TO O(3) 
ANGL 122,1= C(10) TO C(9) TO C(8) 
ANGL 123,1= C(11) TO C(9) TO C(8) 
ANGL 115,1= C(11) TO C(9) TO C(10) 
ANGL 122,1= C(10,4,3,-1,1,-1) TO C(10) TO C(9) 
ANGL 128,1= N(10) TO C(10) TO C(9) 
ANGL 105,1= N(10) TO C(10) TO C(10,4,3,-1,1,-1) 
ANGL 124,1= C(11,4,3,-1,1,-1) TO C(11) TO C(9) 
ANGL 108,1= O(4) TO C(12) TO C(5,2,3,0,0,-1) 
ANGL 123,1= O(5) TO C(12) TO C(5,2,3,0,0,-1) 
ANGL 128,1= O(5) TO C(12) TO O(4) 
ANGL 106,1= N(10) TO O(102) TO O(102,4,3,-1,1,-1) 
ANGL 118,1= O(41) TO N(4) TO C(4) 
ANGL 112,1= O(42) TO N(4) TO C(4) 
ANGL 130,1= O(42) TO N(4) TO O(41) 
ANGL 105,1= O(71) TO N(7) TO C(7) 
ANGL 102,1= O(72) TO N(7) TO C(7) 
ANGL 148,1= O(72) TO N(7) TO O(71) 
ANGL 124,1= O(101) TO N(10) TO C(10) 
ANGL 118,1= O(102) TO N(10) TO C(10) 
ANGL 115,1= O(102) TO N(10) TO O(101) 
PLANAR 0.010000  C(10) O(101) O(102) N(10) 
PLANAR 0.010000  C(7) O(71) O(72) N(7) 
PLANAR 0.010000  C(4) O(41) O(42) N(4) 
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(7) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(7) TO C(1) 
VIBR .0, 0.00500 = C(7) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00500 = C(4) TO C(2) 
VIBR .0, 0.00200 = C(4) TO C(5) 
VIBR .0, 0.00500 = C(5) TO C(3) 
VIBR .0, 0.00200 = C(5) TO C(12,2,4,0,-1) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = C(4) TO C(12,2,4,0,-1) 
VIBR .0, 0.00500 = C(6) TO C(12,2,4,0,-1) 
VIBR .0, 0.00500 = C(6) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(2) TO C(6) 
VIBR .0, 0.00200 = C(8) TO C(9) 
VIBR .0, 0.00200 = C(8) TO O(3) 
VIBR .0, 0.00200 = C(8) TO O(6) 
VIBR .0, 0.00500 = O(3) TO C(9) 
VIBR .0, 0.00500 = O(6) TO C(9) 
VIBR .0, 0.00500 = O(6) TO O(3) 
VIBR .0, 0.00200 = C(9) TO C(10) 
VIBR .0, 0.00200 = C(9) TO C(11) 
VIBR .0, 0.00500 = C(10) TO C(8) 
VIBR .0, 0.00500 = C(11) TO C(8) 
VIBR .0, 0.00500 = C(11) TO C(10) 
VIBR .0, 0.00200 = C(10) TO C(10,4,3,-1,1,-1) 
VIBR .0, 0.00500 = C(9) TO C(10,4,3,-1,1,-1) 
VIBR .0, 0.00200 = C(11) TO C(11,4,3,-1,1,-1) 
VIBR .0, 0.00500 = C(9) TO C(11,4,3,-1,1,-1) 
VIBR .0, 0.00200 = C(12) TO O(4) 
VIBR .0, 0.00200 = C(12) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(5,2,3,0,0,-1) 
VIBR .0, 0.00500 = O(5) TO C(5,2,3,0,0,-1) 
VIBR .0, 0.00500 = O(5) TO O(4) 
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(7) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(4) TO C(5) 
U(IJ) .0, 0.04000 = C(5) TO C(12,2,4,0,-1) 
U(IJ) .0, 0.04000 = C(5) TO C(6) 
U(IJ) .0, 0.04000 = C(6) TO C(7) 
U(IJ) .0, 0.04000 = C(8) TO C(9) 
U(IJ) .0, 0.08000 = C(8) TO O(3) 
U(IJ) .0, 0.08000 = C(8) TO O(6) 
U(IJ) .0, 0.04000 = C(9) TO C(10) 
U(IJ) .0, 0.04000 = C(9) TO C(11) 
U(IJ) .0, 0.04000 = C(10) TO C(10,4,3,-1,1,-1) 
U(IJ) .0, 0.04000 = C(11) TO C(11,4,3,-1,1,-1) 
U(IJ) .0, 0.08000 = C(12) TO O(4) 
U(IJ) .0, 0.08000 = C(12) TO O(5) 
VIBR .0, 0.00200 = O(41) TO N(4) 
VIBR .0, 0.00200 = O(42) TO N(4) 
VIBR .0, 0.00200 = O(71) TO N(7) 
VIBR .0, 0.00200 = O(72) TO N(7) 
VIBR .0, 0.00200 = O(101) TO N(10) 
VIBR .0, 0.00200 = O(102) TO N(10) 
VIBR .0, 0.00500 = O(42) TO O(41) 
VIBR .0, 0.00500 = O(72) TO O(71) 
VIBR .0, 0.00500 = O(101) TO O(102) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = O(41) TO N(4) 
U(IJ) .0, 0.08000 = O(42) TO N(4) 
U(IJ) .0, 0.08000 = O(71) TO N(7) 
U(IJ) .0, 0.08000 = O(72) TO N(7) 
U(IJ) .0, 0.08000 = O(101) TO N(10) 
U(IJ) .0, 0.08000 = O(102) TO N(10) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   END (DO NOT REMOV 
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+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-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
_atom_site_disorder_group
Sc1 Sc 0.2548(2) 0.48834(9) 0.3164(5) 0.0334 1.0000 Uani . . .
C1 C 0.2479(9) 0.4315(3) 0.5927(8) 0.0438(17) 1.0000 Uiso D U .
C2 C 0.2783(10) 0.3904(3) 0.6466(9) 0.0449(17) 1.0000 Uiso D U .
C3 C 0.2887(9) 0.3848(4) 0.8016(9) 0.0456(18) 1.0000 Uiso D U .
C4 C 0.3252(8) 0.3498(4) 0.8600(9) 0.0459(18) 1.0000 Uiso D U .
C5 C 0.3489(9) 0.3209(4) 0.7499(9) 0.0458(17) 1.0000 Uiso D U .
C6 C 0.3384(9) 0.3268(4) 0.5972(10) 0.0461(18) 1.0000 Uiso D U .
C7 C 0.3001(9) 0.3609(3) 0.5416(9) 0.0460(18) 1.0000 Uiso D U .
C8 C 0.1485(5) 0.5297(5) 0.5540(11) 0.051(2) 1.0000 Uiso D U .
C9 C 0.0708(5) 0.5170(5) 0.5503(10) 0.053(2) 1.0000 Uiso D U .
C10 C 0.0349(3) 0.5082(3) 0.4134(11) 0.054(2) 1.0000 Uiso D U .
C11 C 0.0338(5) 0.5091(6) 0.6807(12) 0.055(2) 1.0000 Uiso D U .
C12 C 0.3555(8) 0.5352(4) 0.5599(10) 0.0460(17) 1.0000 Uiso D U .
O1 O 0.2410(7) 0.4366(3) 0.4499(9) 0.0435(19) 1.0000 Uiso D U .
O2 O 0.2285(7) 0.4586(3) 0.6864(9) 0.0429(19) 1.0000 Uiso D U .
O3 O 0.1795(6) 0.5242(4) 0.4309(10) 0.051(2) 1.0000 Uiso D U .
O4 O 0.3400(7) 0.5096(3) 0.4571(10) 0.047(2) 1.0000 Uiso D U .
O5 O 0.3317(7) 0.5347(3) 0.6905(10) 0.048(2) 1.0000 Uiso D U .
O6 O 0.1703(6) 0.5421(3) 0.6805(10) 0.051(2) 1.0000 Uiso D U .
O41 O 0.3977(10) 0.3771(6) 1.047(2) 0.127(8) 0.5000 Uiso D U .
O42 O 0.3162(12) 0.3297(6) 1.1026(19) 0.127(8) 0.5000 Uiso D U .
O71 O 0.2205(17) 0.3558(3) 0.362(3) 0.222(16) 0.5000 Uiso D U .
O72 O 0.344(2) 0.3635(3) 0.319(3) 0.222(16) 0.5000 Uiso D U .
O101 O 0.0725(6) 0.5637(5) 0.254(2) 0.087(6) 0.5000 Uiso D U 1
O102 O 0.0363(6) 0.5106(6) 0.1469(15) 0.087(6) 0.5000 Uiso D U .
N4 N 0.3493(9) 0.3527(5) 1.0171(12) 0.127(8) 0.5000 Uiso D U .
N7 N 0.2855(16) 0.3597(3) 0.3781(13) 0.222(16) 0.5000 Uiso D U .
N10 N 0.0463(5) 0.5289(4) 0.2682(12) 0.087(6) 0.5000 Uiso D U 1
H31 H 0.2710 0.4043 0.8719 0.0843 1.0000 Uiso R . .
H61 H 0.3505 0.3056 0.5280 0.0753 1.0000 Uiso R . .
H111 H 0.0562 0.5124 0.7769 0.1049 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
O5 13_564 Sc1 O6 13_564 93.1(5) yes
O5 13_564 Sc1 O2 13_564 96.9(4) yes
O6 13_564 Sc1 O2 13_564 88.5(4) yes
O5 13_564 Sc1 O1 . 85.1(4) yes
O6 13_564 Sc1 O1 . 91.6(4) yes
O2 13_564 Sc1 O1 . 178.0(5) yes
O5 13_564 Sc1 O3 . 85.7(5) yes
O6 13_564 Sc1 O3 . 173.0(4) yes
O2 13_564 Sc1 O3 . 84.8(4) yes
O1 . Sc1 O3 . 95.2(4) yes
O5 13_564 Sc1 O4 . 176.2(4) yes
O6 13_564 Sc1 O4 . 88.6(5) yes
O2 13_564 Sc1 O4 . 86.5(4) yes
O1 . Sc1 O4 . 91.6(4) yes
O3 . Sc1 O4 . 93.0(4) yes
C2 . C1 O1 . 117.3(6) yes
C2 . C1 O2 . 121.0(6) yes
O1 . C1 O2 . 121.7(6) yes
C1 . C2 C3 . 118.2(5) yes
C1 . C2 C7 . 120.4(5) yes
C3 . C2 C7 . 121.3(5) yes
C2 . C3 C4 . 121.8(6) yes
C2 . C3 H31 . 120.4 no
C4 . C3 H31 . 117.8 no
C3 . C4 C5 . 115.6(5) yes
C3 . C4 N4 . 116.2(6) yes
C5 . C4 N4 . 126.2(6) yes
C12 8_545 C5 C4 . 116.1(5) yes
C12 8_545 C5 C6 . 121.5(6) yes
C4 . C5 C6 . 122.0(6) yes
C5 . C6 C7 . 121.6(6) yes
C5 . C6 H61 . 119.6 no
C7 . C6 H61 . 118.1 no
C6 . C7 C2 . 117.5(6) yes
C6 . C7 N7 . 114.7(6) yes
C2 . C7 N7 . 127.8(6) yes
C9 . C8 O3 . 113.3(6) yes
C9 . C8 O6 . 115.0(6) yes
O3 . C8 O6 . 131.6(7) yes
C8 . C9 C10 . 122.4(5) yes
C8 . C9 C11 . 121.6(6) yes
C10 . C9 C11 . 115.6(6) yes
C10 15_464 C10 C9 . 121.4(3) yes
C10 15_464 C10 N10 . 108.0(6) yes
C9 . C10 N10 . 125.8(6) yes
C11 15_464 C11 C9 . 122.9(4) yes
C11 15_464 C11 H111 . 116.8 no
C9 . C11 H111 . 119.8 no
C5 7_554 C12 O4 . 112.3(6) yes
C5 7_554 C12 O5 . 122.2(6) yes
O4 . C12 O5 . 125.1(7) yes
Sc1 . O1 C1 . 130.8(8) yes
Sc1 13_565 O2 C1 . 152.8(12) yes
Sc1 . O3 C8 . 144.9(11) yes
Sc1 . O4 C12 . 143.0(12) yes
Sc1 13_565 O5 C12 . 140.8(8) yes
Sc1 13_565 O6 C8 . 125.2(11) yes
O71 10_555 O41 N4 . 159.8(14) yes
O41 12_454 O71 N7 . 149.2(17) yes
O102 15_464 O102 N10 . 110.5(6) yes
C4 . N4 O41 . 118.1(8) yes
C4 . N4 O42 . 112.5(8) yes
O41 . N4 O42 . 129.3(8) yes
C7 . N7 O71 . 107.4(8) yes
C7 . N7 O72 . 104.1(8) yes
O71 . N7 O72 . 148.4(8) yes
C10 . N10 O101 . 124.3(7) yes
C10 . N10 O102 . 120.9(7) yes
O101 . N10 O102 . 114.4(8) 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 O5 13_564 2.082(11) yes
Sc1 O6 13_564 2.071(11) yes
Sc1 O2 13_564 2.064(10) yes
Sc1 O1 . 2.040(10) yes
Sc1 O3 . 2.067(11) yes
Sc1 O4 . 2.116(12) yes
C1 C2 . 1.508(8) yes
C1 O1 . 1.258(8) yes
C1 O2 . 1.244(8) yes
C2 C3 . 1.372(8) yes
C2 C7 . 1.376(8) yes
C3 C4 . 1.406(8) yes
C3 H31 . 0.934 no
C4 C5 . 1.404(8) yes
C4 N4 . 1.440(9) yes
C5 C12 8_545 1.516(8) yes
C5 C6 . 1.355(8) yes
C6 C7 . 1.390(9) yes
C6 H61 . 0.935 no
C7 N7 . 1.448(10) yes
C8 C9 . 1.501(8) yes
C8 O3 . 1.229(8) yes
C8 O6 . 1.238(8) yes
C9 C10 . 1.393(8) yes
C9 C11 . 1.352(8) yes
C10 C10 15_464 1.404(9) yes
C10 N10 . 1.440(9) yes
C11 C11 15_464 1.386(10) yes
C11 H111 . 0.941 no
C12 O4 . 1.246(8) yes
C12 O5 . 1.218(8) yes
O41 O71 10_555 1.57(3) yes
O41 N4 . 1.219(10) yes
O42 N4 . 1.215(10) yes
O71 N7 . 1.224(10) yes
O72 N7 . 1.220(10) yes
O101 N10 . 1.225(10) yes
O102 O102 15_464 1.51(3) yes
O102 N10 . 1.221(9) 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
8 4 4 x
#END Loops that were not found in dictionaries
