#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016134.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_7016134
loop_
_publ_author_name
'Katkova, Marina A.'
'Balashova, Tatyana V.'
'Pushkarev, Anatoly P.'
'Ilyin, Igor Yu'
'Fukin, Georgy K.'
'Baranov, Evgeny V.'
'Ketkov, Sergey Yu'
'Bochkarev, Mikhail N.'
_publ_section_title
;
 Anhydrous mono- and dinuclear tris(quinolinolate) complexes of
 scandium: the missing structures of rare earth metal 8-quinolinolates.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7713
_journal_page_last               7717
_journal_paper_doi               10.1039/c1dt10318k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C58 H46 N6 O8 Sc2'
_chemical_formula_weight         1044.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1114(2)
_cell_length_b                   22.8906(5)
_cell_length_c                   19.7559(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4852.40(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0377
_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)+(0.0447P)²+0.6034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                7099
_reflns_number_total             9901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10318k.txt
_cod_data_source_block           x:\nksgroup\konche~1\npt2\ref\npt2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sc1 Sc 0.02140(3) 0.158973(16) 0.206336(19) 0.01552(9) Uani 1 1 d . . .
Sc2 Sc 0.27748(3) 0.219547(16) 0.29846(2) 0.01636(9) Uani 1 1 d . . .
O2S O 0.35049(14) 0.40783(7) 0.12950(8) 0.0330(4) Uani 1 1 d . . .
O1S O 0.58045(14) 0.46677(7) 0.19113(8) 0.0339(4) Uani 1 1 d . . .
O11 O 0.21107(11) 0.18138(6) 0.19565(7) 0.0173(3) Uani 1 1 d . . .
O21 O -0.13838(12) 0.12009(6) 0.14046(7) 0.0206(3) Uani 1 1 d . . .
O31 O 0.14447(12) 0.15672(6) 0.31590(7) 0.0190(3) Uani 1 1 d . . .
O41 O 0.08425(11) 0.24910(6) 0.23730(7) 0.0179(3) Uani 1 1 d . . .
O51 O 0.41274(12) 0.15847(6) 0.30314(7) 0.0223(3) Uani 1 1 d . . .
O61 O 0.37515(12) 0.29133(6) 0.28105(7) 0.0207(3) Uani 1 1 d . . .
N11 N 0.10777(15) 0.07918(7) 0.15622(9) 0.0209(4) Uani 1 1 d . . .
N21 N -0.02894(14) 0.20855(7) 0.09779(9) 0.0201(4) Uani 1 1 d . . .
N31 N -0.03865(14) 0.08011(7) 0.27379(8) 0.0182(4) Uani 1 1 d . . .
N41 N -0.13686(14) 0.20958(7) 0.24046(9) 0.0197(4) Uani 1 1 d . . .
N51 N 0.43319(15) 0.21624(7) 0.42196(9) 0.0211(4) Uani 1 1 d . . .
N61 N 0.22523(14) 0.29319(7) 0.36600(9) 0.0196(4) Uani 1 1 d . . .
C4S C 0.2792(2) 0.35545(11) 0.12360(14) 0.0433(6) Uani 1 1 d . . .
H4S1 H 0.2619 0.3407 0.0755 0.065 Uiso 1 1 calc R . .
H4S2 H 0.2003 0.3636 0.1353 0.065 Uiso 1 1 calc R . .
H4S3 H 0.3262 0.3261 0.1560 0.065 Uiso 1 1 calc R . .
C3S C 0.4634(2) 0.39746(10) 0.11136(13) 0.0348(6) Uani 1 1 d . . .
H3S1 H 0.4454 0.3835 0.0623 0.042 Uiso 1 1 calc R . .
H3S2 H 0.5112 0.3667 0.1421 0.042 Uiso 1 1 calc R . .
C1S C 0.6734(2) 0.51085(11) 0.20352(15) 0.0453(7) Uani 1 1 d . . .
H1S1 H 0.7459 0.4968 0.1887 0.068 Uiso 1 1 calc R . .
H1S2 H 0.6984 0.5202 0.2536 0.068 Uiso 1 1 calc R . .
H1S3 H 0.6399 0.5459 0.1768 0.068 Uiso 1 1 calc R . .
C2S C 0.5397(2) 0.45230(11) 0.11908(12) 0.0357(6) Uani 1 1 d . . .
H2S1 H 0.6125 0.4463 0.0997 0.043 Uiso 1 1 calc R . .
H2S2 H 0.4889 0.4846 0.0929 0.043 Uiso 1 1 calc R . .
C11 C 0.0574(2) 0.02736(9) 0.13836(12) 0.0290(5) Uani 1 1 d . . .
H11 H -0.0194 0.0187 0.1489 0.035 Uiso 1 1 calc R . .
C12 C 0.1112(2) -0.01573(10) 0.10460(13) 0.0369(6) Uani 1 1 d . . .
H12 H 0.0724 -0.0528 0.0940 0.044 Uiso 1 1 calc R . .
C13 C 0.2194(2) -0.00370(10) 0.08739(12) 0.0338(6) Uani 1 1 d . . .
H13 H 0.2565 -0.0324 0.0645 0.041 Uiso 1 1 calc R . .
C14 C 0.27663(19) 0.05145(9) 0.10349(11) 0.0242(5) Uani 1 1 d . . .
C15 C 0.3875(2) 0.06928(10) 0.08677(11) 0.0287(5) Uani 1 1 d . . .
H15 H 0.4299 0.0432 0.0635 0.034 Uiso 1 1 calc R . .
C16 C 0.4332(2) 0.12398(10) 0.10414(12) 0.0288(5) Uani 1 1 d . . .
H16 H 0.5065 0.1358 0.0917 0.035 Uiso 1 1 calc R . .
C17 C 0.37486(18) 0.16353(9) 0.13998(11) 0.0235(5) Uani 1 1 d . . .
H17 H 0.4085 0.2016 0.1508 0.028 Uiso 1 1 calc R . .
C18 C 0.26929(17) 0.14731(9) 0.15945(10) 0.0185(4) Uani 1 1 d . . .
C19 C 0.21729(17) 0.09146(9) 0.13922(10) 0.0192(4) Uani 1 1 d . . .
C21 C 0.02784(19) 0.25413(9) 0.07853(12) 0.0261(5) Uani 1 1 d . . .
H21 H 0.1007 0.2690 0.1103 0.031 Uiso 1 1 calc R . .
C22 C -0.0156(2) 0.28138(10) 0.01269(12) 0.0304(5) Uani 1 1 d . . .
H22 H 0.0268 0.3143 0.0009 0.036 Uiso 1 1 calc R . .
C23 C -0.1191(2) 0.25997(10) -0.03381(12) 0.0302(5) Uani 1 1 d . . .
H23 H -0.1484 0.2780 -0.0784 0.036 Uiso 1 1 calc R . .
C24 C -0.18326(19) 0.21118(9) -0.01627(11) 0.0247(5) Uani 1 1 d . . .
C25 C -0.2927(2) 0.18608(10) -0.05950(11) 0.0296(5) Uani 1 1 d . . .
H25 H -0.3280 0.2011 -0.1052 0.036 Uiso 1 1 calc R . .
C26 C -0.34745(19) 0.13991(10) -0.03480(11) 0.0272(5) Uani 1 1 d . . .
H26 H -0.4215 0.1235 -0.0639 0.033 Uiso 1 1 calc R . .
C27 C -0.29777(18) 0.11607(9) 0.03207(11) 0.0227(5) Uani 1 1 d . . .
H27 H -0.3382 0.0838 0.0470 0.027 Uiso 1 1 calc R . .
C28 C -0.19078(17) 0.13886(8) 0.07656(10) 0.0183(4) Uani 1 1 d . . .
C29 C -0.13345(18) 0.18721(9) 0.05130(11) 0.0201(4) Uani 1 1 d . . .
C31 C -0.13375(18) 0.04328(9) 0.25370(11) 0.0229(5) Uani 1 1 d . . .
H31 H -0.1894 0.0483 0.2086 0.027 Uiso 1 1 calc R . .
C32 C -0.15601(19) -0.00283(9) 0.29605(11) 0.0252(5) Uani 1 1 d . . .
H32 H -0.2262 -0.0276 0.2799 0.030 Uiso 1 1 calc R . .
C33 C -0.07673(19) -0.01168(9) 0.35997(12) 0.0254(5) Uani 1 1 d . . .
H33 H -0.0905 -0.0431 0.3885 0.031 Uiso 1 1 calc R . .
C34 C 0.02630(18) 0.02577(9) 0.38427(11) 0.0207(4) Uani 1 1 d . . .
C35 C 0.1140(2) 0.01998(10) 0.44951(12) 0.0289(5) Uani 1 1 d . . .
H35 H 0.1071 -0.0112 0.4800 0.035 Uiso 1 1 calc R . .
C36 C 0.2090(2) 0.05925(10) 0.46886(12) 0.0324(5) Uani 1 1 d . . .
H36 H 0.2684 0.0548 0.5128 0.039 Uiso 1 1 calc R . .
C37 C 0.22133(19) 0.10637(10) 0.42518(11) 0.0283(5) Uani 1 1 d . . .
H37 H 0.2875 0.1335 0.4406 0.034 Uiso 1 1 calc R . .
C38 C 0.13879(17) 0.11349(8) 0.36056(10) 0.0180(4) Uani 1 1 d . . .
C39 C 0.03997(17) 0.07227(8) 0.33912(10) 0.0180(4) Uani 1 1 d . . .
C41 C -0.24667(18) 0.18884(9) 0.24460(11) 0.0253(5) Uani 1 1 d . . .
H41 H -0.2596 0.1478 0.2417 0.030 Uiso 1 1 calc R . .
C42 C -0.34389(18) 0.22452(10) 0.25308(11) 0.0261(5) Uani 1 1 d . . .
H42 H -0.4197 0.2077 0.2574 0.031 Uiso 1 1 calc R . .
C43 C -0.32907(18) 0.28364(10) 0.25510(11) 0.0252(5) Uani 1 1 d . . .
H43 H -0.3955 0.3082 0.2596 0.030 Uiso 1 1 calc R . .
C44 C -0.21484(18) 0.30857(9) 0.25056(11) 0.0221(4) Uani 1 1 d . . .
C45 C -0.1901(2) 0.36917(9) 0.25115(12) 0.0289(5) Uani 1 1 d . . .
H45 H -0.2517 0.3965 0.2558 0.035 Uiso 1 1 calc R . .
C46 C -0.07657(19) 0.38809(9) 0.24497(12) 0.0283(5) Uani 1 1 d . . .
H46 H -0.0613 0.4289 0.2442 0.034 Uiso 1 1 calc R . .
C47 C 0.01830(18) 0.34897(9) 0.23968(11) 0.0215(4) Uani 1 1 d . . .
H47 H 0.0958 0.3637 0.2352 0.026 Uiso 1 1 calc R . .
C48 C -0.00036(17) 0.28942(8) 0.24090(10) 0.0173(4) Uani 1 1 d . . .
C49 C -0.11997(17) 0.26882(8) 0.24441(10) 0.0183(4) Uani 1 1 d . . .
C51 C 0.44646(19) 0.24600(9) 0.48098(11) 0.0257(5) Uani 1 1 d . . .
H51 H 0.3855 0.2747 0.4828 0.031 Uiso 1 1 calc R . .
C52 C 0.5458(2) 0.23760(10) 0.54126(12) 0.0284(5) Uani 1 1 d . . .
H52 H 0.5516 0.2607 0.5819 0.034 Uiso 1 1 calc R . .
C53 C 0.6331(2) 0.19626(10) 0.54077(12) 0.0295(5) Uani 1 1 d . . .
H53 H 0.7001 0.1901 0.5812 0.035 Uiso 1 1 calc R . .
C54 C 0.62390(19) 0.16239(9) 0.47976(11) 0.0251(5) Uani 1 1 d . . .
C55 C 0.7086(2) 0.11799(10) 0.47392(12) 0.0310(5) Uani 1 1 d . . .
H55 H 0.7765 0.1086 0.5127 0.037 Uiso 1 1 calc R . .
C56 C 0.6924(2) 0.08845(10) 0.41200(12) 0.0329(5) Uani 1 1 d . . .
H56 H 0.7496 0.0584 0.4087 0.039 Uiso 1 1 calc R . .
C57 C 0.59360(19) 0.10115(9) 0.35284(12) 0.0273(5) Uani 1 1 d . . .
H57 H 0.5859 0.0801 0.3105 0.033 Uiso 1 1 calc R . .
C58 C 0.50760(18) 0.14421(9) 0.35629(11) 0.0212(4) Uani 1 1 d . . .
C59 C 0.52256(17) 0.17492(8) 0.42100(11) 0.0202(4) Uani 1 1 d . . .
C61 C 0.14602(19) 0.29333(10) 0.40569(11) 0.0269(5) Uani 1 1 d . . .
H61 H 0.1033 0.2582 0.4102 0.032 Uiso 1 1 calc R . .
C62 C 0.1223(2) 0.34311(11) 0.44146(12) 0.0342(6) Uani 1 1 d . . .
H62 H 0.0650 0.3415 0.4697 0.041 Uiso 1 1 calc R . .
C63 C 0.1824(2) 0.39384(10) 0.43522(12) 0.0341(6) Uani 1 1 d . . .
H63 H 0.1671 0.4278 0.4594 0.041 Uiso 1 1 calc R . .
C64 C 0.26747(19) 0.39648(9) 0.39300(11) 0.0262(5) Uani 1 1 d . . .
C65 C 0.3327(2) 0.44706(9) 0.38147(12) 0.0330(5) Uani 1 1 d . . .
H65 H 0.3243 0.4826 0.4047 0.040 Uiso 1 1 calc R . .
C66 C 0.4077(2) 0.44449(9) 0.33667(12) 0.0321(5) Uani 1 1 d . . .
H66 H 0.4505 0.4788 0.3291 0.039 Uiso 1 1 calc R . .
C67 C 0.42376(18) 0.39320(9) 0.30159(11) 0.0248(5) Uani 1 1 d . . .
H67 H 0.4756 0.3936 0.2702 0.030 Uiso 1 1 calc R . .
C68 C 0.36495(17) 0.34163(9) 0.31199(10) 0.0194(4) Uani 1 1 d . . .
C69 C 0.28535(18) 0.34406(9) 0.35873(11) 0.0208(4) Uani 1 1 d . . .
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'
Sc Sc 0.2519 0.3716 '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'
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
O21 Sc1 O41 136.02(5) . . ?
O21 Sc1 O11 134.73(5) . . ?
O41 Sc1 O11 64.78(5) . . ?
O21 Sc1 O31 142.38(5) . . ?
O41 Sc1 O31 71.62(5) . . ?
O11 Sc1 O31 75.06(5) . . ?
O21 Sc1 N41 79.16(5) . . ?
O41 Sc1 N41 70.51(5) . . ?
O11 Sc1 N41 135.26(5) . . ?
O31 Sc1 N41 92.79(5) . . ?
O21 Sc1 N21 71.29(5) . . ?
O41 Sc1 N21 77.66(5) . . ?
O11 Sc1 N21 79.07(5) . . ?
O31 Sc1 N21 146.05(5) . . ?
N41 Sc1 N21 90.30(6) . . ?
O21 Sc1 N11 77.65(5) . . ?
O41 Sc1 N11 133.96(5) . . ?
O11 Sc1 N11 69.29(5) . . ?
O31 Sc1 N11 99.93(5) . . ?
N41 Sc1 N11 155.02(6) . . ?
N21 Sc1 N11 90.97(6) . . ?
O21 Sc1 N31 73.64(5) . . ?
O41 Sc1 N31 130.61(5) . . ?
O11 Sc1 N31 128.41(5) . . ?
O31 Sc1 N31 68.89(5) . . ?
N41 Sc1 N31 82.91(5) . . ?
N21 Sc1 N31 144.93(6) . . ?
N11 Sc1 N31 81.78(5) . . ?
O21 Sc1 Sc2 175.80(4) . . ?
O41 Sc1 Sc2 44.15(3) . . ?
O11 Sc1 Sc2 41.13(3) . . ?
O31 Sc1 Sc2 41.04(3) . . ?
N41 Sc1 Sc2 103.89(4) . . ?
N21 Sc1 Sc2 105.60(4) . . ?
N11 Sc1 Sc2 99.78(4) . . ?
N31 Sc1 Sc2 109.43(4) . . ?
O51 Sc2 O61 98.13(5) . . ?
O51 Sc2 O31 93.63(5) . . ?
O61 Sc2 O31 168.23(5) . . ?
O51 Sc2 O11 80.37(5) . . ?
O61 Sc2 O11 103.50(5) . . ?
O31 Sc2 O11 78.41(5) . . ?
O51 Sc2 O41 144.21(5) . . ?
O61 Sc2 O41 98.07(5) . . ?
O31 Sc2 O41 72.02(5) . . ?
O11 Sc2 O41 64.89(5) . . ?
O51 Sc2 N61 139.99(6) . . ?
O61 Sc2 N61 74.67(5) . . ?
O31 Sc2 N61 96.25(5) . . ?
O11 Sc2 N61 139.61(6) . . ?
O41 Sc2 N61 75.31(5) . . ?
O51 Sc2 N51 68.54(5) . . ?
O61 Sc2 N51 85.90(5) . . ?
O31 Sc2 N51 98.49(5) . . ?
O11 Sc2 N51 148.57(5) . . ?
O41 Sc2 N51 144.39(5) . . ?
N61 Sc2 N51 71.69(5) . . ?
O51 Sc2 Sc1 105.07(4) . . ?
O61 Sc2 Sc1 132.16(4) . . ?
O31 Sc2 Sc1 43.10(4) . . ?
O11 Sc2 Sc1 42.87(3) . . ?
O41 Sc2 Sc1 42.63(3) . . ?
N61 Sc2 Sc1 108.54(4) . . ?
N51 Sc2 Sc1 141.50(4) . . ?
C3S O2S C4S 110.48(18) . . ?
C2S O1S C1S 111.59(18) . . ?
C18 O11 Sc2 130.29(12) . . ?
C18 O11 Sc1 121.19(12) . . ?
Sc2 O11 Sc1 96.00(5) . . ?
C28 O21 Sc1 123.09(12) . . ?
C38 O31 Sc2 138.71(12) . . ?
C38 O31 Sc1 122.17(11) . . ?
Sc2 O31 Sc1 95.87(5) . . ?
C48 O41 Sc1 118.96(11) . . ?
C48 O41 Sc2 139.37(12) . . ?
Sc1 O41 Sc2 93.22(5) . . ?
C58 O51 Sc2 129.24(13) . . ?
C68 O61 Sc2 120.57(12) . . ?
C11 N11 C19 117.39(17) . . ?
C11 N11 Sc1 127.48(13) . . ?
C19 N11 Sc1 114.88(12) . . ?
C21 N21 C29 118.17(18) . . ?
C21 N21 Sc1 128.39(14) . . ?
C29 N21 Sc1 113.40(12) . . ?
C31 N31 C39 117.47(17) . . ?
C31 N31 Sc1 128.00(14) . . ?
C39 N31 Sc1 114.46(12) . . ?
C41 N41 C49 117.66(16) . . ?
C41 N41 Sc1 127.50(14) . . ?
C49 N41 Sc1 113.82(11) . . ?
C51 N51 C59 116.75(18) . . ?
C51 N51 Sc2 134.88(14) . . ?
C59 N51 Sc2 108.30(12) . . ?
C61 N61 C69 118.59(17) . . ?
C61 N61 Sc2 130.44(14) . . ?
C69 N61 Sc2 110.90(12) . . ?
O2S C4S H4S1 109.5 . . ?
O2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O2S C3S C2S 110.46(18) . . ?
O2S C3S H3S1 109.6 . . ?
C2S C3S H3S1 109.6 . . ?
O2S C3S H3S2 109.6 . . ?
C2S C3S H3S2 109.6 . . ?
H3S1 C3S H3S2 108.1 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C3S 108.81(19) . . ?
O1S C2S H2S1 109.9 . . ?
C3S C2S H2S1 109.9 . . ?
O1S C2S H2S2 109.9 . . ?
C3S C2S H2S2 109.9 . . ?
H2S1 C2S H2S2 108.3 . . ?
N11 C11 C12 123.6(2) . . ?
N11 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 124.98(19) . . ?
C13 C14 C19 116.67(18) . . ?
C15 C14 C19 118.35(19) . . ?
C16 C15 C14 119.74(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.94(19) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 120.27(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O11 C18 C17 123.99(18) . . ?
O11 C18 C19 117.37(16) . . ?
C17 C18 C19 118.63(18) . . ?
N11 C19 C18 116.00(17) . . ?
N11 C19 C14 123.04(18) . . ?
C18 C19 C14 120.96(17) . . ?
N21 C21 C22 122.6(2) . . ?
N21 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 125.6(2) . . ?
C25 C24 C29 118.44(19) . . ?
C23 C24 C29 115.96(19) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 122.2(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
O21 C28 C27 125.35(18) . . ?
O21 C28 C29 117.44(17) . . ?
C27 C28 C29 117.20(19) . . ?
N21 C29 C24 123.34(18) . . ?
N21 C29 C28 114.76(18) . . ?
C24 C29 C28 121.89(18) . . ?
N31 C31 C32 123.1(2) . . ?
N31 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 119.61(19) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.02(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 124.25(19) . . ?
C35 C34 C39 118.95(18) . . ?
C33 C34 C39 116.79(19) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 120.78(19) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
O31 C38 C37 124.45(18) . . ?
O31 C38 C39 117.26(17) . . ?
C37 C38 C39 118.29(18) . . ?
N31 C39 C34 122.92(18) . . ?
N31 C39 C38 116.53(17) . . ?
C34 C39 C38 120.55(18) . . ?
N41 C41 C42 123.2(2) . . ?
N41 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C43 C42 C41 119.49(18) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.14(18) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 124.81(18) . . ?
C45 C44 C49 118.80(18) . . ?
C43 C44 C49 116.39(19) . . ?
C46 C45 C44 119.44(19) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 122.0(2) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 120.56(18) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
O41 C48 C47 124.90(17) . . ?
O41 C48 C49 116.88(17) . . ?
C47 C48 C49 118.21(17) . . ?
N41 C49 C44 123.06(17) . . ?
N41 C49 C48 116.09(16) . . ?
C44 C49 C48 120.85(18) . . ?
N51 C51 C52 123.8(2) . . ?
N51 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C53 C52 C51 119.5(2) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 119.6(2) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 124.2(2) . . ?
C55 C54 C59 118.9(2) . . ?
C53 C54 C59 116.90(19) . . ?
C56 C55 C54 119.6(2) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 122.1(2) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C58 C57 C56 120.3(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
O51 C58 C57 123.66(19) . . ?
O51 C58 C59 118.20(17) . . ?
C57 C58 C59 118.14(19) . . ?
N51 C59 C54 123.32(19) . . ?
N51 C59 C58 115.70(18) . . ?
C54 C59 C58 120.97(18) . . ?
N61 C61 C62 122.8(2) . . ?
N61 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C63 C62 C61 119.1(2) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.6(2) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 125.3(2) . . ?
C63 C64 C69 116.3(2) . . ?
C65 C64 C69 118.3(2) . . ?
C66 C65 C64 119.6(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 122.4(2) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C68 C67 C66 120.9(2) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
O61 C68 C67 124.83(18) . . ?
O61 C68 C69 118.16(17) . . ?
C67 C68 C69 117.00(18) . . ?
N61 C69 C64 122.52(18) . . ?
N61 C69 C68 115.70(17) . . ?
C64 C69 C68 121.75(18) . . ?
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 O21 2.1067(13) . ?
Sc1 O41 2.2126(13) . ?
Sc1 O11 2.2317(12) . ?
Sc1 O31 2.2406(14) . ?
Sc1 N41 2.3462(15) . ?
Sc1 N21 2.3614(17) . ?
Sc1 N11 2.3941(16) . ?
Sc1 N31 2.4375(16) . ?
Sc1 Sc2 3.2621(5) . ?
Sc2 O51 2.0371(13) . ?
Sc2 O61 2.0469(13) . ?
Sc2 O31 2.1530(13) . ?
Sc2 O11 2.1575(14) . ?
Sc2 O41 2.2759(13) . ?
Sc2 N61 2.3155(16) . ?
Sc2 N51 2.5998(18) . ?
O2S C3S 1.412(3) . ?
O2S C4S 1.425(3) . ?
O1S C2S 1.416(3) . ?
O1S C1S 1.419(3) . ?
O11 C18 1.334(2) . ?
O21 C28 1.317(2) . ?
O31 C38 1.338(2) . ?
O41 C48 1.332(2) . ?
O51 C58 1.321(2) . ?
O61 C68 1.322(2) . ?
N11 C11 1.320(3) . ?
N11 C19 1.373(2) . ?
N21 C21 1.325(3) . ?
N21 C29 1.370(3) . ?
N31 C31 1.329(2) . ?
N31 C39 1.369(2) . ?
N41 C41 1.332(2) . ?
N41 C49 1.368(2) . ?
N51 C51 1.325(3) . ?
N51 C59 1.375(2) . ?
N61 C61 1.322(2) . ?
N61 C69 1.368(2) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C3S C2S 1.500(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C11 C12 1.408(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(3) . ?
C14 C19 1.419(3) . ?
C15 C16 1.361(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(3) . ?
C21 C22 1.410(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.414(3) . ?
C24 C29 1.416(3) . ?
C25 C26 1.371(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.430(3) . ?
C31 C32 1.408(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.354(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(3) . ?
C34 C39 1.422(3) . ?
C35 C36 1.363(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.426(3) . ?
C41 C42 1.399(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.363(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.416(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.414(3) . ?
C44 C49 1.421(3) . ?
C45 C46 1.369(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.408(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.429(3) . ?
C51 C52 1.411(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.357(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.414(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.410(3) . ?
C54 C59 1.421(3) . ?
C55 C56 1.368(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.411(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.430(3) . ?
C61 C62 1.402(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.361(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.415(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.415(3) . ?
C64 C69 1.417(3) . ?
C65 C66 1.365(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.398(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.436(3) . ?
