#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301711.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_4301711
loop_
_publ_author_name
'Christian Meermann'
'Karl W. Törnroos'
'Reiner Anwander'
_publ_contact_author_address
;
       Department of Chemistry,
       University of Bergen,
       Allegaten 41,
       N-5007 Bergen,
       Norway.
;
_publ_contact_author_email       karl.tornroos@kj.uib.no
_publ_contact_author_fax         '+47 55 58 3552'
_publ_contact_author_name
;
       Prof. Karl Wilhelm Törnroos
;
_publ_contact_author_phone       '+47 55 58 9490'
_publ_section_title
;
Scandium SALEN Complexes Bearing Chloro, Aryloxo, and Hydroxo Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2561
_journal_page_last               2570
_journal_paper_doi               10.1021/ic802082b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C105 H156 N6 O6 Sc2'
_chemical_formula_sum            'C105 H156 N6 O6 Sc2'
_chemical_formula_weight         1688.28
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.122(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5546(15)
_cell_length_b                   22.3221(16)
_cell_length_c                   28.192(2)
_cell_measurement_reflns_used    20943
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.820
_cell_measurement_theta_min      2.304
_cell_volume                     12805.4(16)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71454
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  28h
_diffrn_standards_number         824
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.97402
_exptl_absorpt_correction_T_min  0.89862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.125
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11395
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1478P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                6718
_reflns_number_total             11395
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic802082b_si_001_1.cif
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.38719(3) 0.53913(3) 0.60667(2) 0.0312(2) Uani 1 1 d . . .
N1 N 0.39759(14) 0.54066(12) 0.68899(10) 0.0271(6) Uani 1 1 d . . .
C1 C 0.5000 0.5548(2) 0.7500 0.0292(11) Uani 1 2 d S . .
O1 O 0.33988(12) 0.61619(11) 0.61823(8) 0.0342(6) Uani 1 1 d . . .
O2 O 0.43899(11) 0.46148(10) 0.61375(8) 0.0309(6) Uani 1 1 d . . .
N2 N 0.48783(15) 0.57374(13) 0.59835(10) 0.0303(7) Uani 1 1 d . . .
C2 C 0.44987(17) 0.51190(15) 0.72199(12) 0.0274(8) Uani 1 1 d . . .
H2A H 0.4739 0.4839 0.7034 0.033 Uiso 1 1 calc R . .
H2B H 0.4293 0.4878 0.7453 0.033 Uiso 1 1 calc R . .
O3 O 0.30526(12) 0.49463(11) 0.58421(9) 0.0355(6) Uani 1 1 d . . .
N3 N 0.37715(14) 0.56279(14) 0.52738(10) 0.0334(7) Uani 1 1 d . . .
C3 C 0.34661(18) 0.55540(15) 0.70753(12) 0.0314(8) Uani 1 1 d . . .
H3A H 0.3458 0.5426 0.7396 0.038 Uiso 1 1 calc R . .
C4 C 0.28962(17) 0.58930(16) 0.68571(12) 0.0306(8) Uani 1 1 d . . .
C5 C 0.23649(18) 0.59172(17) 0.71171(13) 0.0377(9) Uani 1 1 d . . .
H5A H 0.2391 0.5708 0.7413 0.045 Uiso 1 1 calc R . .
C6 C 0.18105(19) 0.62342(18) 0.69549(14) 0.0404(10) Uani 1 1 d . . .
C7 C 0.18218(19) 0.65570(18) 0.65277(14) 0.0412(10) Uani 1 1 d . . .
H7A H 0.1448 0.6796 0.6418 0.049 Uiso 1 1 calc R . .
C8 C 0.23307(18) 0.65571(17) 0.62526(13) 0.0359(9) Uani 1 1 d . . .
C9 C 0.28903(18) 0.62025(16) 0.64234(13) 0.0328(9) Uani 1 1 d . . .
C10 C 0.1221(2) 0.6275(2) 0.72271(16) 0.0545(12) Uani 1 1 d . . .
C11 C 0.1189(2) 0.6899(2) 0.74445(18) 0.0724(16) Uani 1 1 d . . .
H11A H 0.1184 0.7201 0.7192 0.109 Uiso 1 1 calc R . .
H11B H 0.1573 0.6961 0.7687 0.109 Uiso 1 1 calc R . .
H11C H 0.0788 0.6934 0.7594 0.109 Uiso 1 1 calc R . .
C12 C 0.1270(2) 0.5807(3) 0.7626(2) 0.085(2) Uani 1 1 d . . .
H12A H 0.0947 0.5897 0.7841 0.127 Uiso 1 1 calc R . .
H12B H 0.1713 0.5814 0.7808 0.127 Uiso 1 1 calc R . .
H12C H 0.1181 0.5408 0.7486 0.127 Uiso 1 1 calc R . .
C13 C 0.0589(2) 0.6159(3) 0.6885(2) 0.0718(15) Uani 1 1 d . . .
H13A H 0.0511 0.6491 0.6657 0.108 Uiso 1 1 calc R . .
H13B H 0.0219 0.6127 0.7069 0.108 Uiso 1 1 calc R . .
H13C H 0.0632 0.5784 0.6711 0.108 Uiso 1 1 calc R . .
C14 C 0.2285(2) 0.68900(19) 0.57786(15) 0.0494(11) Uani 1 1 d . . .
C15 C 0.2863(2) 0.7323(2) 0.57861(17) 0.0625(14) Uani 1 1 d . . .
H15A H 0.3276 0.7098 0.5835 0.094 Uiso 1 1 calc R . .
H15B H 0.2857 0.7612 0.6048 0.094 Uiso 1 1 calc R . .
H15C H 0.2826 0.7538 0.5480 0.094 Uiso 1 1 calc R . .
C16 C 0.2273(2) 0.6431(2) 0.53779(15) 0.0581(13) Uani 1 1 d . . .
H16A H 0.2661 0.6173 0.5441 0.087 Uiso 1 1 calc R . .
H16B H 0.2275 0.6639 0.5072 0.087 Uiso 1 1 calc R . .
H16C H 0.1875 0.6186 0.5363 0.087 Uiso 1 1 calc R . .
C17 C 0.1645(2) 0.7254(2) 0.56744(17) 0.0644(14) Uani 1 1 d . . .
H17A H 0.1639 0.7471 0.5372 0.097 Uiso 1 1 calc R . .
H17B H 0.1622 0.7541 0.5935 0.097 Uiso 1 1 calc R . .
H17C H 0.1267 0.6983 0.5651 0.097 Uiso 1 1 calc R . .
C18 C 0.53354(19) 0.59472(16) 0.71657(13) 0.0346(9) Uani 1 1 d . . .
H18A H 0.5642 0.6219 0.7357 0.052 Uiso 1 1 calc R . .
H18B H 0.5002 0.6182 0.6962 0.052 Uiso 1 1 calc R . .
H18C H 0.5576 0.5697 0.6964 0.052 Uiso 1 1 calc R . .
C19 C 0.47206(18) 0.63542(16) 0.52395(13) 0.0350(9) Uani 1 1 d . . .
C20 C 0.4911(2) 0.63432(16) 0.57824(13) 0.0350(9) Uani 1 1 d . . .
H20A H 0.5364 0.6500 0.5864 0.042 Uiso 1 1 calc R . .
H20B H 0.4613 0.6611 0.5931 0.042 Uiso 1 1 calc R . .
C21 C 0.54228(18) 0.54608(15) 0.60712(12) 0.0299(8) Uani 1 1 d . . .
H21A H 0.5805 0.5679 0.6021 0.036 Uiso 1 1 calc R . .
C22 C 0.55262(17) 0.48412(16) 0.62411(12) 0.0280(8) Uani 1 1 d . . .
C23 C 0.61671(19) 0.46688(17) 0.63981(13) 0.0354(9) Uani 1 1 d . . .
H23A H 0.6511 0.4948 0.6378 0.043 Uiso 1 1 calc R . .
C24 C 0.63233(18) 0.41137(17) 0.65803(13) 0.0354(9) Uani 1 1 d . A .
C25 C 0.58101(18) 0.37135(17) 0.65906(13) 0.0340(9) Uani 1 1 d . . .
H25A H 0.5913 0.3321 0.6709 0.041 Uiso 1 1 calc R . .
C26 C 0.51522(18) 0.38516(16) 0.64373(12) 0.0310(8) Uani 1 1 d . . .
C27 C 0.50004(16) 0.44431(16) 0.62707(12) 0.0279(8) Uani 1 1 d . . .
C28 C 0.70416(19) 0.39436(18) 0.67667(14) 0.0458(10) Uani 1 1 d D . .
C29 C 0.7327(3) 0.4369(3) 0.7145(3) 0.063(2) Uani 0.707(7) 1 d PD A 1
H29A H 0.7061 0.4367 0.7407 0.095 Uiso 0.707(7) 1 calc PR A 1
H29B H 0.7331 0.4773 0.7009 0.095 Uiso 0.707(7) 1 calc PR A 1
H29C H 0.7777 0.4247 0.7267 0.095 Uiso 0.707(7) 1 calc PR A 1
C29A C 0.7075(9) 0.3818(7) 0.7316(4) 0.073(6) Uani 0.293(7) 1 d PD A 2
H29D H 0.7519 0.3688 0.7447 0.109 Uiso 0.293(7) 1 calc PR A 2
H29E H 0.6759 0.3503 0.7366 0.109 Uiso 0.293(7) 1 calc PR A 2
H29F H 0.6966 0.4185 0.7479 0.109 Uiso 0.293(7) 1 calc PR A 2
C30 C 0.7105(3) 0.3287(3) 0.6965(2) 0.055(2) Uani 0.707(7) 1 d PD A 1
H30A H 0.6849 0.3246 0.7231 0.083 Uiso 0.707(7) 1 calc PR A 1
H30B H 0.7568 0.3198 0.7079 0.083 Uiso 0.707(7) 1 calc PR A 1
H30C H 0.6938 0.3006 0.6710 0.083 Uiso 0.707(7) 1 calc PR A 1
C30A C 0.7281(7) 0.3419(6) 0.6519(5) 0.067(6) Uani 0.293(7) 1 d PD A 2
H30D H 0.7385 0.3543 0.6205 0.101 Uiso 0.293(7) 1 calc PR A 2
H30E H 0.6940 0.3110 0.6478 0.101 Uiso 0.293(7) 1 calc PR A 2
H30F H 0.7677 0.3259 0.6712 0.101 Uiso 0.293(7) 1 calc PR A 2
C31 C 0.7442(3) 0.3955(3) 0.6334(2) 0.0486(18) Uani 0.707(7) 1 d PD A 1
H31A H 0.7456 0.4365 0.6212 0.073 Uiso 0.707(7) 1 calc PR A 1
H31B H 0.7230 0.3692 0.6079 0.073 Uiso 0.707(7) 1 calc PR A 1
H31C H 0.7891 0.3814 0.6439 0.073 Uiso 0.707(7) 1 calc PR A 1
C31A C 0.7511(7) 0.4500(6) 0.6731(6) 0.070(6) Uani 0.293(7) 1 d PD A 2
H31D H 0.7371 0.4834 0.6919 0.105 Uiso 0.293(7) 1 calc PR A 2
H31E H 0.7489 0.4622 0.6395 0.105 Uiso 0.293(7) 1 calc PR A 2
H31F H 0.7964 0.4389 0.6858 0.105 Uiso 0.293(7) 1 calc PR A 2
C32 C 0.46021(18) 0.33902(17) 0.64724(14) 0.0364(9) Uani 1 1 d . . .
C33 C 0.41840(19) 0.35995(17) 0.68577(14) 0.0391(9) Uani 1 1 d . . .
H33A H 0.3841 0.3303 0.6887 0.059 Uiso 1 1 calc R . .
H33B H 0.3980 0.3986 0.6763 0.059 Uiso 1 1 calc R . .
H33C H 0.4467 0.3642 0.7166 0.059 Uiso 1 1 calc R . .
C34 C 0.4149(2) 0.33154(17) 0.59938(14) 0.0417(10) Uani 1 1 d . . .
H34A H 0.3800 0.3029 0.6034 0.062 Uiso 1 1 calc R . .
H34B H 0.4405 0.3166 0.5751 0.062 Uiso 1 1 calc R . .
H34C H 0.3954 0.3703 0.5892 0.062 Uiso 1 1 calc R . .
C35 C 0.4876(2) 0.27703(18) 0.66237(17) 0.0540(12) Uani 1 1 d . . .
H35A H 0.4512 0.2486 0.6622 0.081 Uiso 1 1 calc R . .
H35B H 0.5122 0.2793 0.6947 0.081 Uiso 1 1 calc R . .
H35C H 0.5168 0.2635 0.6399 0.081 Uiso 1 1 calc R . .
C36 C 0.4828(2) 0.69993(17) 0.50709(14) 0.0455(10) Uani 1 1 d . . .
H36A H 0.4674 0.7031 0.4727 0.068 Uiso 1 1 calc R . .
H36B H 0.5297 0.7097 0.5133 0.068 Uiso 1 1 calc R . .
H36C H 0.4581 0.7279 0.5246 0.068 Uiso 1 1 calc R . .
C37 C 0.51453(19) 0.59316(17) 0.49940(13) 0.0384(9) Uani 1 1 d . . .
H37A H 0.5055 0.5517 0.5080 0.058 Uiso 1 1 calc R . .
H37B H 0.5610 0.6023 0.5098 0.058 Uiso 1 1 calc R . .
H37C H 0.5045 0.5981 0.4646 0.058 Uiso 1 1 calc R . .
C38 C 0.40029(19) 0.62118(16) 0.50998(14) 0.0375(9) Uani 1 1 d . . .
H38A H 0.3743 0.6536 0.5221 0.045 Uiso 1 1 calc R . .
H38B H 0.3905 0.6217 0.4746 0.045 Uiso 1 1 calc R . .
C39 C 0.34791(18) 0.52815(16) 0.49579(14) 0.0353(9) Uani 1 1 d . . .
H39A H 0.3520 0.5381 0.4636 0.042 Uiso 1 1 calc R . .
C40 C 0.30960(18) 0.47618(17) 0.50208(13) 0.0363(9) Uani 1 1 d . . .
C41 C 0.2895(2) 0.4402(2) 0.46179(15) 0.0516(11) Uani 1 1 d . . .
H41A H 0.3061 0.4490 0.4328 0.062 Uiso 1 1 calc R . .
C42 C 0.2474(2) 0.3932(2) 0.46241(16) 0.0559(12) Uani 1 1 d . . .
C43 C 0.2188(2) 0.3853(2) 0.50502(16) 0.0515(11) Uani 1 1 d . . .
H43A H 0.1868 0.3547 0.5054 0.062 Uiso 1 1 calc R . .
C44 C 0.2349(2) 0.4197(2) 0.54611(15) 0.0460(10) Uani 1 1 d . . .
C45 C 0.28405(18) 0.46388(18) 0.54537(14) 0.0387(9) Uani 1 1 d . . .
C46 C 0.2282(3) 0.3516(2) 0.41917(18) 0.0740(16) Uani 1 1 d . . .
C47 C 0.1527(3) 0.3545(3) 0.4035(2) 0.107(2) Uani 1 1 d . . .
H47A H 0.1300 0.3411 0.4300 0.160 Uiso 1 1 calc R . .
H47B H 0.1405 0.3284 0.3757 0.160 Uiso 1 1 calc R . .
H47C H 0.1398 0.3958 0.3950 0.160 Uiso 1 1 calc R . .
C48 C 0.2622(4) 0.3694(3) 0.3763(2) 0.109(3) Uani 1 1 d . . .
H48A H 0.3099 0.3660 0.3850 0.163 Uiso 1 1 calc R . .
H48B H 0.2508 0.4109 0.3672 0.163 Uiso 1 1 calc R . .
H48C H 0.2477 0.3428 0.3492 0.163 Uiso 1 1 calc R . .
C49 C 0.2498(4) 0.2882(3) 0.4340(2) 0.113(3) Uani 1 1 d . . .
H49A H 0.2974 0.2876 0.4441 0.170 Uiso 1 1 calc R . .
H49B H 0.2386 0.2611 0.4067 0.170 Uiso 1 1 calc R . .
H49C H 0.2273 0.2752 0.4606 0.170 Uiso 1 1 calc R . .
C50 C 0.1990(2) 0.4120(2) 0.58945(16) 0.0511(11) Uani 1 1 d . . .
C51 C 0.1443(2) 0.3643(2) 0.58121(19) 0.0700(15) Uani 1 1 d . . .
H51A H 0.1125 0.3756 0.5534 0.105 Uiso 1 1 calc R . .
H51B H 0.1219 0.3618 0.6096 0.105 Uiso 1 1 calc R . .
H51C H 0.1637 0.3254 0.5754 0.105 Uiso 1 1 calc R . .
C52 C 0.1660(2) 0.4717(2) 0.6005(2) 0.0683(14) Uani 1 1 d . . .
H52A H 0.1996 0.5029 0.6071 0.102 Uiso 1 1 calc R . .
H52B H 0.1433 0.4666 0.6285 0.102 Uiso 1 1 calc R . .
H52C H 0.1342 0.4835 0.5728 0.102 Uiso 1 1 calc R . .
C53 C 0.2464(2) 0.3912(2) 0.63323(16) 0.0565(12) Uani 1 1 d . . .
H53A H 0.2817 0.4207 0.6405 0.085 Uiso 1 1 calc R . .
H53B H 0.2653 0.3524 0.6264 0.085 Uiso 1 1 calc R . .
H53C H 0.2225 0.3872 0.6608 0.085 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sc O1 94.10(11) . . ?
O3 Sc O2 90.79(10) . . ?
O1 Sc O2 165.24(10) . . ?
O3 Sc N2 153.03(11) . . ?
O1 Sc N2 101.21(11) . . ?
O2 Sc N2 80.00(10) . . ?
O3 Sc N3 81.23(11) . . ?
O1 Sc N3 88.97(10) . . ?
O2 Sc N3 105.56(10) . . ?
N2 Sc N3 77.02(11) . . ?
O3 Sc N1 106.47(10) . . ?
O1 Sc N1 78.66(10) . . ?
O2 Sc N1 86.60(10) . . ?
N2 Sc N1 98.29(10) . . ?
N3 Sc N1 165.74(11) . . ?
C3 N1 C2 115.0(3) . . ?
C3 N1 Sc 116.8(2) . . ?
C2 N1 Sc 126.1(2) . . ?
C18 C1 C18 108.8(4) . 2_656 ?
C18 C1 C2 110.54(19) . 2_656 ?
C18 C1 C2 111.91(19) 2_656 2_656 ?
C18 C1 C2 111.91(19) . . ?
C18 C1 C2 110.5(2) 2_656 . ?
C2 C1 C2 103.1(4) 2_656 . ?
C9 O1 Sc 124.8(2) . . ?
C27 O2 Sc 138.0(2) . . ?
C21 N2 C20 115.7(3) . . ?
C21 N2 Sc 127.6(2) . . ?
C20 N2 Sc 116.7(2) . . ?
N1 C2 C1 115.5(3) . . ?
N1 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C45 O3 Sc 134.1(2) . . ?
C39 N3 C38 116.3(3) . . ?
C39 N3 Sc 121.1(3) . . ?
C38 N3 Sc 122.4(2) . . ?
N1 C3 C4 128.2(3) . . ?
N1 C3 H3A 115.9 . . ?
C4 C3 H3A 115.9 . . ?
C5 C4 C9 121.7(3) . . ?
C5 C4 C3 116.1(3) . . ?
C9 C4 C3 122.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 116.0(3) . . ?
C5 C6 C10 123.2(4) . . ?
C7 C6 C10 120.7(3) . . ?
C8 C7 C6 125.7(4) . . ?
C8 C7 H7A 117.1 . . ?
C6 C7 H7A 117.1 . . ?
C7 C8 C9 116.6(3) . . ?
C7 C8 C14 122.2(3) . . ?
C9 C8 C14 121.1(3) . . ?
O1 C9 C4 120.1(3) . . ?
O1 C9 C8 121.5(3) . . ?
C4 C9 C8 118.4(3) . . ?
C13 C10 C11 109.1(4) . . ?
C13 C10 C6 109.7(4) . . ?
C11 C10 C6 109.8(4) . . ?
C13 C10 C12 108.1(4) . . ?
C11 C10 C12 109.3(4) . . ?
C6 C10 C12 110.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C16 108.4(3) . . ?
C8 C14 C15 110.2(4) . . ?
C16 C14 C15 111.5(4) . . ?
C8 C14 C17 111.8(3) . . ?
C16 C14 C17 106.9(4) . . ?
C15 C14 C17 108.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C38 C19 C37 110.8(3) . . ?
C38 C19 C20 111.2(3) . . ?
C37 C19 C20 111.4(3) . . ?
C38 C19 C36 107.1(3) . . ?
C37 C19 C36 108.9(3) . . ?
C20 C19 C36 107.2(3) . . ?
N2 C20 C19 112.5(3) . . ?
N2 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 C22 127.1(3) . . ?
N2 C21 H21A 116.4 . . ?
C22 C21 H21A 116.4 . . ?
C23 C22 C27 120.6(3) . . ?
C23 C22 C21 117.0(3) . . ?
C27 C22 C21 122.4(3) . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C23 C24 C25 117.0(3) . . ?
C23 C24 C28 121.0(4) . . ?
C25 C24 C28 121.9(3) . . ?
C24 C25 C26 124.0(3) . . ?
C24 C25 H25A 118.0 . . ?
C26 C25 H25A 118.0 . . ?
C25 C26 C27 117.8(3) . . ?
C25 C26 C32 121.3(3) . . ?
C27 C26 C32 120.8(3) . . ?
O2 C27 C22 120.5(3) . . ?
O2 C27 C26 121.4(3) . . ?
C22 C27 C26 118.1(3) . . ?
C30A C28 C29 136.0(7) . . ?
C30A C28 C24 113.6(7) . . ?
C29 C28 C24 110.4(4) . . ?
C30A C28 C29A 110.7(8) . . ?
C29 C28 C29A 56.4(7) . . ?
C24 C28 C29A 106.7(7) . . ?
C30A C28 C31 53.1(6) . . ?
C29 C28 C31 110.6(4) . . ?
C24 C28 C31 108.3(4) . . ?
C29A C28 C31 145.1(7) . . ?
C30A C28 C30 54.1(7) . . ?
C29 C28 C30 109.7(4) . . ?
C24 C28 C30 112.3(4) . . ?
C29A C28 C30 59.4(6) . . ?
C31 C28 C30 105.5(4) . . ?
C30A C28 C31A 110.1(7) . . ?
C29 C28 C31A 50.4(6) . . ?
C24 C28 C31A 110.3(6) . . ?
C29A C28 C31A 105.1(8) . . ?
C31 C28 C31A 63.0(6) . . ?
C30 C28 C31A 137.3(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C28 C30A H30D 109.5 . . ?
C28 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C28 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
C28 C31A H31D 109.5 . . ?
C28 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C28 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C35 C32 C34 107.4(3) . . ?
C35 C32 C26 112.2(3) . . ?
C34 C32 C26 112.0(3) . . ?
C35 C32 C33 107.2(3) . . ?
C34 C32 C33 108.7(3) . . ?
C26 C32 C33 109.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C36 H36A 109.5 . . ?
C19 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C19 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C37 H37A 109.5 . . ?
C19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C19 116.3(3) . . ?
N3 C38 H38A 108.2 . . ?
C19 C38 H38A 108.2 . . ?
N3 C38 H38B 108.2 . . ?
C19 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
N3 C39 C40 128.7(4) . . ?
N3 C39 H39A 115.7 . . ?
C40 C39 H39A 115.7 . . ?
C41 C40 C45 118.8(4) . . ?
C41 C40 C39 118.0(4) . . ?
C45 C40 C39 122.7(3) . . ?
C42 C41 C40 123.0(4) . . ?
C42 C41 H41A 118.5 . . ?
C40 C41 H41A 118.5 . . ?
C41 C42 C43 116.5(4) . . ?
C41 C42 C46 123.2(4) . . ?
C43 C42 C46 120.3(4) . . ?
C44 C43 C42 123.9(4) . . ?
C44 C43 H43A 118.0 . . ?
C42 C43 H43A 118.0 . . ?
C43 C44 C45 117.3(4) . . ?
C43 C44 C50 121.4(4) . . ?
C45 C44 C50 121.2(4) . . ?
O3 C45 C44 120.4(4) . . ?
O3 C45 C40 119.7(3) . . ?
C44 C45 C40 119.9(4) . . ?
C49 C46 C48 108.0(6) . . ?
C49 C46 C42 108.1(4) . . ?
C48 C46 C42 111.9(4) . . ?
C49 C46 C47 110.9(5) . . ?
C48 C46 C47 108.3(5) . . ?
C42 C46 C47 109.5(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 C53 110.8(4) . . ?
C44 C50 C51 112.5(4) . . ?
C53 C50 C51 106.3(4) . . ?
C44 C50 C52 109.9(4) . . ?
C53 C50 C52 110.2(4) . . ?
C51 C50 C52 107.1(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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
Sc O3 1.980(3) . ?
Sc O1 2.025(2) . ?
Sc O2 2.029(2) . ?
Sc N2 2.251(3) . ?
Sc N3 2.278(3) . ?
Sc N1 2.301(3) . ?
N1 C3 1.278(4) . ?
N1 C2 1.466(4) . ?
C1 C18 1.530(4) . ?
C1 C18 1.530(4) 2_656 ?
C1 C2 1.541(4) 2_656 ?
C1 C2 1.541(4) . ?
O1 C9 1.328(4) . ?
O2 C27 1.315(4) . ?
N2 C21 1.272(4) . ?
N2 C20 1.472(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C45 1.314(4) . ?
N3 C39 1.265(5) . ?
N3 C38 1.494(5) . ?
C3 C4 1.456(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C9 1.403(5) . ?
C5 C6 1.364(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(5) . ?
C6 C10 1.526(5) . ?
C7 C8 1.388(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.423(5) . ?
C8 C14 1.520(5) . ?
C10 C13 1.525(7) . ?
C10 C11 1.526(7) . ?
C10 C12 1.529(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.522(6) . ?
C14 C15 1.531(7) . ?
C14 C17 1.538(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C38 1.506(5) . ?
C19 C37 1.517(5) . ?
C19 C20 1.526(5) . ?
C19 C36 1.542(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.469(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(5) . ?
C22 C27 1.411(5) . ?
C23 C24 1.362(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(5) . ?
C24 C28 1.543(5) . ?
C25 C26 1.395(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.421(5) . ?
C26 C32 1.543(5) . ?
C28 C30A 1.482(10) . ?
C28 C29 1.484(7) . ?
C28 C29A 1.565(10) . ?
C28 C31 1.566(6) . ?
C28 C30 1.568(6) . ?
C28 C31A 1.586(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 C35 1.531(5) . ?
C32 C34 1.536(5) . ?
C32 C33 1.549(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.427(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.405(6) . ?
C40 C45 1.422(5) . ?
C41 C42 1.361(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.421(6) . ?
C42 C46 1.539(7) . ?
C43 C44 1.390(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.414(6) . ?
C44 C50 1.524(6) . ?
C46 C49 1.523(8) . ?
C46 C48 1.532(7) . ?
C46 C47 1.554(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C53 1.532(6) . ?
C50 C51 1.540(6) . ?
C50 C52 1.547(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
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
O3 Sc N1 C3 -47.6(3) . . . . ?
O1 Sc N1 C3 43.4(3) . . . . ?
O2 Sc N1 C3 -137.4(3) . . . . ?
N2 Sc N1 C3 143.3(3) . . . . ?
N3 Sc N1 C3 73.6(5) . . . . ?
O3 Sc N1 C2 115.2(3) . . . . ?
O1 Sc N1 C2 -153.8(3) . . . . ?
O2 Sc N1 C2 25.4(3) . . . . ?
N2 Sc N1 C2 -54.0(3) . . . . ?
N3 Sc N1 C2 -123.6(4) . . . . ?
O3 Sc O1 C9 48.9(3) . . . . ?
O2 Sc O1 C9 -60.1(5) . . . . ?
N2 Sc O1 C9 -153.4(3) . . . . ?
N3 Sc O1 C9 130.0(3) . . . . ?
N1 Sc O1 C9 -57.1(3) . . . . ?
O3 Sc O2 C27 179.9(3) . . . . ?
O1 Sc O2 C27 -70.6(5) . . . . ?
N2 Sc O2 C27 25.4(3) . . . . ?
N3 Sc O2 C27 98.8(3) . . . . ?
N1 Sc O2 C27 -73.6(3) . . . . ?
O3 Sc N2 C21 -83.7(4) . . . . ?
O1 Sc N2 C21 152.9(3) . . . . ?
O2 Sc N2 C21 -12.1(3) . . . . ?
N3 Sc N2 C21 -120.8(3) . . . . ?
N1 Sc N2 C21 72.9(3) . . . . ?
O3 Sc N2 C20 93.0(3) . . . . ?
O1 Sc N2 C20 -30.4(2) . . . . ?
O2 Sc N2 C20 164.6(2) . . . . ?
N3 Sc N2 C20 55.9(2) . . . . ?
N1 Sc N2 C20 -110.3(2) . . . . ?
C3 N1 C2 C1 -88.3(3) . . . . ?
Sc N1 C2 C1 108.6(3) . . . . ?
C18 C1 C2 N1 -57.3(4) . . . . ?
C18 C1 C2 N1 64.2(3) 2_656 . . . ?
C2 C1 C2 N1 -176.1(3) 2_656 . . . ?
O1 Sc O3 C45 125.7(3) . . . . ?
O2 Sc O3 C45 -68.2(3) . . . . ?
N2 Sc O3 C45 0.9(5) . . . . ?
N3 Sc O3 C45 37.4(3) . . . . ?
N1 Sc O3 C45 -154.9(3) . . . . ?
O3 Sc N3 C39 -27.5(3) . . . . ?
O1 Sc N3 C39 -121.8(3) . . . . ?
O2 Sc N3 C39 60.9(3) . . . . ?
N2 Sc N3 C39 136.5(3) . . . . ?
N1 Sc N3 C39 -151.4(4) . . . . ?
O3 Sc N3 C38 148.3(3) . . . . ?
O1 Sc N3 C38 54.0(3) . . . . ?
O2 Sc N3 C38 -123.3(3) . . . . ?
N2 Sc N3 C38 -47.8(3) . . . . ?
N1 Sc N3 C38 24.4(6) . . . . ?
C2 N1 C3 C4 173.7(3) . . . . ?
Sc N1 C3 C4 -21.6(5) . . . . ?
N1 C3 C4 C5 171.1(4) . . . . ?
N1 C3 C4 C9 -11.9(6) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C7 -3.2(6) . . . . ?
C4 C5 C6 C10 -179.8(4) . . . . ?
C5 C6 C7 C8 3.0(6) . . . . ?
C10 C6 C7 C8 179.6(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C6 C7 C8 C14 176.2(4) . . . . ?
Sc O1 C9 C4 44.1(4) . . . . ?
Sc O1 C9 C8 -136.0(3) . . . . ?
C5 C4 C9 O1 -178.9(3) . . . . ?
C3 C4 C9 O1 4.3(5) . . . . ?
C5 C4 C9 C8 1.2(5) . . . . ?
C3 C4 C9 C8 -175.6(3) . . . . ?
C7 C8 C9 O1 178.7(3) . . . . ?
C14 C8 C9 O1 1.8(6) . . . . ?
C7 C8 C9 C4 -1.5(5) . . . . ?
C14 C8 C9 C4 -178.3(4) . . . . ?
C5 C6 C10 C13 -132.7(5) . . . . ?
C7 C6 C10 C13 50.9(6) . . . . ?
C5 C6 C10 C11 107.3(5) . . . . ?
C7 C6 C10 C11 -69.0(5) . . . . ?
C5 C6 C10 C12 -13.5(7) . . . . ?
C7 C6 C10 C12 170.2(5) . . . . ?
C7 C8 C14 C16 -112.9(4) . . . . ?
C9 C8 C14 C16 63.8(5) . . . . ?
C7 C8 C14 C15 124.9(4) . . . . ?
C9 C8 C14 C15 -58.5(5) . . . . ?
C7 C8 C14 C17 4.7(6) . . . . ?
C9 C8 C14 C17 -178.6(4) . . . . ?
C21 N2 C20 C19 99.1(4) . . . . ?
Sc N2 C20 C19 -78.0(3) . . . . ?
C38 C19 C20 N2 67.6(4) . . . . ?
C37 C19 C20 N2 -56.6(4) . . . . ?
C36 C19 C20 N2 -175.6(3) . . . . ?
C20 N2 C21 C22 -175.6(3) . . . . ?
Sc N2 C21 C22 1.1(5) . . . . ?
N2 C21 C22 C23 -168.2(3) . . . . ?
N2 C21 C22 C27 8.4(5) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C24 177.5(3) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C22 C23 C24 C28 -178.1(3) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C28 C24 C25 C26 178.4(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 C32 -178.2(3) . . . . ?
Sc O2 C27 C22 -24.3(5) . . . . ?
Sc O2 C27 C26 157.2(3) . . . . ?
C23 C22 C27 O2 177.5(3) . . . . ?
C21 C22 C27 O2 1.1(5) . . . . ?
C23 C22 C27 C26 -3.9(5) . . . . ?
C21 C22 C27 C26 179.7(3) . . . . ?
C25 C26 C27 O2 -177.4(3) . . . . ?
C32 C26 C27 O2 -0.6(5) . . . . ?
C25 C26 C27 C22 4.1(5) . . . . ?
C32 C26 C27 C22 -179.2(3) . . . . ?
C23 C24 C28 C30A -121.6(8) . . . . ?
C25 C24 C28 C30A 58.5(8) . . . . ?
C23 C24 C28 C29 56.6(6) . . . . ?
C25 C24 C28 C29 -123.3(5) . . . . ?
C23 C24 C28 C29A 116.2(7) . . . . ?
C25 C24 C28 C29A -63.7(8) . . . . ?
C23 C24 C28 C31 -64.7(5) . . . . ?
C25 C24 C28 C31 115.4(4) . . . . ?
C23 C24 C28 C30 179.3(4) . . . . ?
C25 C24 C28 C30 -0.6(6) . . . . ?
C23 C24 C28 C31A 2.6(8) . . . . ?
C25 C24 C28 C31A -177.3(7) . . . . ?
C25 C26 C32 C35 -7.7(5) . . . . ?
C27 C26 C32 C35 175.7(3) . . . . ?
C25 C26 C32 C34 -128.6(4) . . . . ?
C27 C26 C32 C34 54.8(4) . . . . ?
C25 C26 C32 C33 111.0(4) . . . . ?
C27 C26 C32 C33 -65.7(4) . . . . ?
C39 N3 C38 C19 -125.5(4) . . . . ?
Sc N3 C38 C19 58.5(4) . . . . ?
C37 C19 C38 N3 67.6(4) . . . . ?
C20 C19 C38 N3 -56.9(4) . . . . ?
C36 C19 C38 N3 -173.9(3) . . . . ?
C38 N3 C39 C40 -166.3(4) . . . . ?
Sc N3 C39 C40 9.8(5) . . . . ?
N3 C39 C40 C41 -171.3(4) . . . . ?
N3 C39 C40 C45 17.1(6) . . . . ?
C45 C40 C41 C42 -1.2(7) . . . . ?
C39 C40 C41 C42 -173.1(4) . . . . ?
C40 C41 C42 C43 6.1(7) . . . . ?
C40 C41 C42 C46 -176.6(5) . . . . ?
C41 C42 C43 C44 -4.7(7) . . . . ?
C46 C42 C43 C44 177.9(5) . . . . ?
C42 C43 C44 C45 -1.8(7) . . . . ?
C42 C43 C44 C50 175.6(4) . . . . ?
Sc O3 C45 C44 156.9(3) . . . . ?
Sc O3 C45 C40 -24.6(5) . . . . ?
C43 C44 C45 O3 -174.6(4) . . . . ?
C50 C44 C45 O3 8.1(6) . . . . ?
C43 C44 C45 C40 6.9(6) . . . . ?
C50 C44 C45 C40 -170.4(4) . . . . ?
C41 C40 C45 O3 175.9(4) . . . . ?
C39 C40 C45 O3 -12.6(6) . . . . ?
C41 C40 C45 C44 -5.6(6) . . . . ?
C39 C40 C45 C44 165.9(4) . . . . ?
C41 C42 C46 C49 119.1(6) . . . . ?
C43 C42 C46 C49 -63.6(7) . . . . ?
C41 C42 C46 C48 0.3(8) . . . . ?
C43 C42 C46 C48 177.5(5) . . . . ?
C41 C42 C46 C47 -119.9(6) . . . . ?
C43 C42 C46 C47 57.3(6) . . . . ?
C43 C44 C50 C53 117.6(5) . . . . ?
C45 C44 C50 C53 -65.2(5) . . . . ?
C43 C44 C50 C51 -1.2(6) . . . . ?
C45 C44 C50 C51 176.0(4) . . . . ?
C43 C44 C50 C52 -120.4(5) . . . . ?
C45 C44 C50 C52 56.8(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 -0.016 1846.1 214.0
2 0.123 0.257 0.486 6.7 0.0
3 0.123 0.743 0.986 7.0 -0.3
4 0.500 0.000 0.295 1846.0 214.0
5 0.377 0.757 0.014 6.2 -0.2
6 0.376 0.243 0.514 6.5 -0.4
7 0.623 0.757 0.486 6.7 0.0
8 0.623 0.243 0.986 7.0 -0.3
9 0.877 0.257 0.014 6.2 -0.2
10 0.876 0.743 0.514 6.5 -0.4
