#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004575.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_7004575
loop_
_publ_author_name
'Liu, Qiancai'
'Meermann, Christian'
'Görlitzer, Hans W.'
'Runte, Oliver'
'Herdtweck, Eberhardt'
'Sirsch, Peter'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Cationic rare-earth metal SALEN complexes
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6170
_journal_page_last               6178
_journal_paper_doi               10.1039/b808781d
_journal_year                    2008
_chemical_formula_moiety         'C40 H62 N2 O4 Sc, C24 H20 B, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H98 B N2 O6 Sc'
_chemical_formula_weight         1143.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2346(6)
_cell_length_b                   20.0205(8)
_cell_length_c                   21.9514(8)
_cell_measurement_reflns_used    15374
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.298
_cell_measurement_theta_min      2.236
_cell_volume                     6695.2(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91439
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  28h
_diffrn_standards_number         866
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.98122
_exptl_absorpt_correction_T_min  0.95189
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14.
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14704
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+5.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                10386
_reflns_number_total             14704
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b808781d.txt
_cod_data_source_block           Compound4a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Sc1 Sc -0.34715(3) 0.25900(2) -0.038044(17) 0.02093(10) Uani 1 1 d . . .
O1 O -0.31554(9) 0.21718(7) 0.04045(6) 0.0228(3) Uani 1 1 d . . .
N1 N -0.30182(11) 0.35040(9) 0.01124(8) 0.0240(4) Uani 1 1 d . . .
C1 C -0.36841(16) 0.41046(11) -0.07311(10) 0.0298(5) Uani 1 1 d . . .
H1A H -0.4241 0.4216 -0.0524 0.036 Uiso 1 1 calc R . .
H1B H -0.3576 0.4445 -0.1049 0.036 Uiso 1 1 calc R . .
B1 B 0.41754(16) 0.43673(12) 0.23857(11) 0.0242(5) Uani 1 1 d . . .
O2 O -0.39154(9) 0.20720(7) -0.10785(6) 0.0244(3) Uani 1 1 d . . .
N2 N -0.37444(11) 0.34349(9) -0.10096(8) 0.0249(4) Uani 1 1 d . . .
C2 C -0.29311(16) 0.40998(11) -0.02731(10) 0.0297(5) Uani 1 1 d . . .
H2A H -0.2363 0.4090 -0.0489 0.036 Uiso 1 1 calc R . .
H2B H -0.2951 0.4508 -0.0019 0.036 Uiso 1 1 calc R . .
O3 O -0.48047(9) 0.27337(8) -0.00534(6) 0.0268(3) Uani 1 1 d . . .
C3 C -0.28657(13) 0.35592(10) 0.06884(9) 0.0235(4) Uani 1 1 d . . .
H3A H -0.2745 0.3995 0.0838 0.028 Uiso 1 1 calc R . .
O4 O -0.21432(10) 0.24685(9) -0.06932(6) 0.0310(4) Uani 1 1 d . B .
C4 C -0.28601(13) 0.30211(10) 0.11317(9) 0.0212(4) Uani 1 1 d . . .
C5 C -0.27018(13) 0.32078(11) 0.17409(9) 0.0224(4) Uani 1 1 d . . .
H5A H -0.2642 0.3668 0.1839 0.027 Uiso 1 1 calc R . .
C6 C -0.26319(13) 0.27401(11) 0.21981(9) 0.0224(4) Uani 1 1 d . . .
C7 C -0.24753(14) 0.29238(11) 0.28684(9) 0.0269(5) Uani 1 1 d . . .
C8 C -0.16464(17) 0.25703(14) 0.31027(11) 0.0408(6) Uani 1 1 d . . .
H8A H -0.1733 0.2086 0.3085 0.061 Uiso 1 1 calc R . .
H8B H -0.1531 0.2705 0.3525 0.061 Uiso 1 1 calc R . .
H8C H -0.1146 0.2694 0.2848 0.061 Uiso 1 1 calc R . .
C9 C -0.32706(17) 0.27036(13) 0.32485(10) 0.0376(6) Uani 1 1 d . . .
H9A H -0.3796 0.2942 0.3107 0.056 Uiso 1 1 calc R . .
H9B H -0.3163 0.2808 0.3679 0.056 Uiso 1 1 calc R . .
H9C H -0.3359 0.2222 0.3201 0.056 Uiso 1 1 calc R . .
C10 C -0.23457(16) 0.36743(12) 0.29522(10) 0.0320(5) Uani 1 1 d . . .
H10A H -0.2864 0.3912 0.2799 0.048 Uiso 1 1 calc R . .
H10B H -0.1827 0.3819 0.2725 0.048 Uiso 1 1 calc R . .
H10C H -0.2262 0.3774 0.3386 0.048 Uiso 1 1 calc R . .
C11 C -0.27105(14) 0.20681(11) 0.20252(9) 0.0238(4) Uani 1 1 d . . .
H11A H -0.2650 0.1739 0.2335 0.029 Uiso 1 1 calc R . .
C12 C -0.28703(13) 0.18480(10) 0.14351(9) 0.0224(4) Uani 1 1 d . . .
C13 C -0.29441(16) 0.11017(11) 0.12769(10) 0.0293(5) Uani 1 1 d . . .
C14 C -0.38531(17) 0.09457(12) 0.10107(11) 0.0369(6) Uani 1 1 d . . .
H14A H -0.3943 0.1204 0.0636 0.055 Uiso 1 1 calc R . .
H14B H -0.4305 0.1065 0.1307 0.055 Uiso 1 1 calc R . .
H14C H -0.3893 0.0468 0.0918 0.055 Uiso 1 1 calc R . .
C15 C -0.2815(2) 0.06560(12) 0.18376(12) 0.0490(7) Uani 1 1 d . . .
H15A H -0.2231 0.0734 0.2012 0.073 Uiso 1 1 calc R . .
H15B H -0.2871 0.0186 0.1718 0.073 Uiso 1 1 calc R . .
H15C H -0.3263 0.0763 0.2142 0.073 Uiso 1 1 calc R . .
C16 C -0.22296(18) 0.09150(12) 0.08164(12) 0.0404(6) Uani 1 1 d . . .
H16A H -0.2313 0.1175 0.0442 0.061 Uiso 1 1 calc R . .
H16B H -0.2269 0.0437 0.0722 0.061 Uiso 1 1 calc R . .
H16C H -0.1651 0.1013 0.0991 0.061 Uiso 1 1 calc R . .
C17 C -0.29683(13) 0.23414(10) 0.09742(9) 0.0201(4) Uani 1 1 d . . .
C18 C -0.41227(13) 0.21503(11) -0.16621(9) 0.0239(4) Uani 1 1 d . . .
C19 C -0.43560(13) 0.15940(12) -0.20301(9) 0.0256(4) Uani 1 1 d . . .
C20 C -0.44260(14) 0.08934(11) -0.17576(10) 0.0279(5) Uani 1 1 d . . .
C21 C -0.50468(15) 0.08853(12) -0.12074(10) 0.0308(5) Uani 1 1 d . . .
H21A H -0.4831 0.1198 -0.0897 0.046 Uiso 1 1 calc R . .
H21B H -0.5067 0.0434 -0.1035 0.046 Uiso 1 1 calc R . .
H21C H -0.5637 0.1019 -0.1339 0.046 Uiso 1 1 calc R . .
C22 C -0.47843(18) 0.03802(13) -0.22173(11) 0.0394(6) Uani 1 1 d . . .
H22A H -0.4386 0.0350 -0.2565 0.059 Uiso 1 1 calc R . .
H22B H -0.5367 0.0521 -0.2359 0.059 Uiso 1 1 calc R . .
H22C H -0.4829 -0.0058 -0.2020 0.059 Uiso 1 1 calc R . .
C23 C -0.35076(16) 0.06579(13) -0.15608(11) 0.0355(5) Uani 1 1 d . . .
H23A H -0.3276 0.0959 -0.1247 0.053 Uiso 1 1 calc R . .
H23B H -0.3116 0.0661 -0.1914 0.053 Uiso 1 1 calc R . .
H23C H -0.3545 0.0204 -0.1396 0.053 Uiso 1 1 calc R . .
C24 C -0.44930(14) 0.17103(13) -0.26459(10) 0.0311(5) Uani 1 1 d . . .
H24A H -0.4620 0.1336 -0.2898 0.037 Uiso 1 1 calc R . .
C25 C -0.44583(14) 0.23406(13) -0.29244(10) 0.0324(5) Uani 1 1 d . . .
C26 C -0.45924(16) 0.24025(15) -0.36157(11) 0.0413(6) Uani 1 1 d . . .
C27 C -0.3807(2) 0.20853(19) -0.39332(12) 0.0594(9) Uani 1 1 d . . .
H27A H -0.3756 0.1616 -0.3810 0.089 Uiso 1 1 calc R . .
H27B H -0.3270 0.2325 -0.3817 0.089 Uiso 1 1 calc R . .
H27C H -0.3889 0.2111 -0.4376 0.089 Uiso 1 1 calc R . .
C28 C -0.5428(2) 0.2049(3) -0.38066(15) 0.0889(15) Uani 1 1 d . . .
H28A H -0.5396 0.1579 -0.3686 0.133 Uiso 1 1 calc R . .
H28B H -0.5499 0.2079 -0.4250 0.133 Uiso 1 1 calc R . .
H28C H -0.5931 0.2261 -0.3608 0.133 Uiso 1 1 calc R . .
C29 C -0.4638(2) 0.31332(19) -0.38196(13) 0.0678(10) Uani 1 1 d . . .
H29A H -0.5147 0.3349 -0.3633 0.102 Uiso 1 1 calc R . .
H29B H -0.4695 0.3153 -0.4264 0.102 Uiso 1 1 calc R . .
H29C H -0.4101 0.3365 -0.3692 0.102 Uiso 1 1 calc R . .
C30 C -0.42930(14) 0.28775(13) -0.25502(10) 0.0306(5) Uani 1 1 d . . .
H30A H -0.4295 0.3314 -0.2719 0.037 Uiso 1 1 calc R . .
C31 C -0.41200(14) 0.27968(11) -0.19225(9) 0.0262(5) Uani 1 1 d . . .
C32 C -0.39722(14) 0.33985(11) -0.15753(10) 0.0269(5) Uani 1 1 d . . .
H32A H -0.4051 0.3810 -0.1785 0.032 Uiso 1 1 calc R . .
C33 C -0.50748(15) 0.27532(13) 0.05882(10) 0.0317(5) Uani 1 1 d . . .
H33A H -0.4775 0.3123 0.0805 0.038 Uiso 1 1 calc R . .
H33B H -0.4926 0.2328 0.0794 0.038 Uiso 1 1 calc R . .
C34 C -0.60445(18) 0.28599(19) 0.05831(13) 0.0558(8) Uani 1 1 d . . .
H34A H -0.6356 0.2439 0.0678 0.067 Uiso 1 1 calc R . .
H34B H -0.6211 0.3201 0.0887 0.067 Uiso 1 1 calc R . .
C35 C -0.6259(2) 0.3084(3) -0.00253(14) 0.0845(14) Uani 1 1 d . . .
H35A H -0.6264 0.3578 -0.0042 0.101 Uiso 1 1 calc R . .
H35B H -0.6846 0.2918 -0.0147 0.101 Uiso 1 1 calc R . .
C36 C -0.55744(15) 0.28121(14) -0.04423(11) 0.0380(6) Uani 1 1 d . . .
H36A H -0.5759 0.2377 -0.0616 0.046 Uiso 1 1 calc R . .
H36B H -0.5456 0.3127 -0.0780 0.046 Uiso 1 1 calc R . .
C37 C -0.13743(16) 0.24788(18) -0.03017(11) 0.0514(8) Uani 1 1 d D . .
H37A H -0.1255 0.2029 -0.0133 0.062 Uiso 1 1 calc R A 1
H37B H -0.1456 0.2795 0.0040 0.062 Uiso 1 1 calc R A 1
C38 C -0.0657(3) 0.2696(4) -0.0694(2) 0.0390(12) Uani 0.548(8) 1 d PD B 1
H38A H -0.0092 0.2507 -0.0550 0.047 Uiso 0.548(8) 1 calc PR B 1
H38B H -0.0611 0.3189 -0.0695 0.047 Uiso 0.548(8) 1 calc PR B 1
C38A C -0.0598(4) 0.2357(5) -0.0676(2) 0.0390(12) Uani 0.452(8) 1 d PD B 2
H38C H -0.0374 0.1899 -0.0609 0.047 Uiso 0.452(8) 1 calc PR B 2
H38D H -0.0126 0.2678 -0.0572 0.047 Uiso 0.452(8) 1 calc PR B 2
C39 C -0.08749(16) 0.24434(16) -0.13165(11) 0.0426(6) Uani 1 1 d D . .
H39A H -0.0605 0.2000 -0.1387 0.051 Uiso 1 1 calc R B 1
H39B H -0.0665 0.2757 -0.1632 0.051 Uiso 1 1 calc R B 1
C40 C -0.18600(15) 0.23953(13) -0.13278(9) 0.0314(5) Uani 1 1 d . B .
H40A H -0.2115 0.2754 -0.1584 0.038 Uiso 1 1 calc R . .
H40B H -0.2049 0.1958 -0.1494 0.038 Uiso 1 1 calc R . .
C41 C 0.44455(15) 0.44217(11) 0.31115(11) 0.0285(5) Uani 1 1 d . . .
C42 C 0.38411(16) 0.44873(13) 0.35821(11) 0.0366(5) Uani 1 1 d . . .
H42A H 0.3239 0.4544 0.3480 0.044 Uiso 1 1 calc R . .
C43 C 0.4079(2) 0.44739(16) 0.41948(12) 0.0504(7) Uani 1 1 d . . .
H43A H 0.3642 0.4522 0.4499 0.060 Uiso 1 1 calc R . .
C44 C 0.4945(2) 0.43913(16) 0.43642(13) 0.0551(8) Uani 1 1 d . . .
H44A H 0.5112 0.4385 0.4782 0.066 Uiso 1 1 calc R . .
C45 C 0.55645(19) 0.43172(15) 0.39121(14) 0.0512(7) Uani 1 1 d . . .
H45A H 0.6164 0.4253 0.4018 0.061 Uiso 1 1 calc R . .
C46 C 0.53161(17) 0.43359(13) 0.33051(12) 0.0394(6) Uani 1 1 d . . .
H46A H 0.5758 0.4288 0.3005 0.047 Uiso 1 1 calc R . .
C47 C 0.41050(13) 0.35647(10) 0.22460(9) 0.0214(4) Uani 1 1 d . . .
C48 C 0.48607(13) 0.31807(10) 0.21396(9) 0.0225(4) Uani 1 1 d . . .
H48A H 0.5412 0.3402 0.2125 0.027 Uiso 1 1 calc R . .
C49 C 0.48416(14) 0.24960(10) 0.20551(9) 0.0240(4) Uani 1 1 d . . .
H49A H 0.5373 0.2258 0.1992 0.029 Uiso 1 1 calc R . .
C50 C 0.40456(14) 0.21558(11) 0.20628(9) 0.0257(4) Uani 1 1 d . . .
H50A H 0.4025 0.1687 0.1997 0.031 Uiso 1 1 calc R . .
C51 C 0.32836(14) 0.25148(10) 0.21685(9) 0.0245(4) Uani 1 1 d . . .
H51A H 0.2734 0.2291 0.2176 0.029 Uiso 1 1 calc R . .
C52 C 0.33185(13) 0.32022(10) 0.22644(9) 0.0221(4) Uani 1 1 d . . .
H52A H 0.2788 0.3434 0.2345 0.026 Uiso 1 1 calc R . .
C53 C 0.32721(14) 0.47707(10) 0.22078(10) 0.0266(5) Uani 1 1 d . . .
C54 C 0.30419(16) 0.53730(11) 0.24912(12) 0.0346(5) Uani 1 1 d . . .
H54A H 0.3388 0.5525 0.2825 0.042 Uiso 1 1 calc R . .
C55 C 0.23290(18) 0.57571(12) 0.23050(14) 0.0455(7) Uani 1 1 d . . .
H55A H 0.2199 0.6162 0.2512 0.055 Uiso 1 1 calc R . .
C56 C 0.18114(18) 0.55562(14) 0.18246(15) 0.0484(8) Uani 1 1 d . . .
H56A H 0.1322 0.5817 0.1699 0.058 Uiso 1 1 calc R . .
C57 C 0.20136(16) 0.49667(14) 0.15263(12) 0.0410(6) Uani 1 1 d . . .
H57A H 0.1664 0.4822 0.1192 0.049 Uiso 1 1 calc R . .
C58 C 0.27318(15) 0.45853(12) 0.17167(11) 0.0319(5) Uani 1 1 d . . .
H58A H 0.2860 0.4184 0.1505 0.038 Uiso 1 1 calc R . .
C59 C 0.49154(15) 0.47182(11) 0.19464(11) 0.0307(5) Uani 1 1 d . . .
C60 C 0.54383(17) 0.52573(13) 0.21267(15) 0.0456(7) Uani 1 1 d . . .
H60A H 0.5404 0.5416 0.2534 0.055 Uiso 1 1 calc R . .
C61 C 0.6017(2) 0.55717(15) 0.1717(2) 0.0653(10) Uani 1 1 d . . .
H61A H 0.6368 0.5935 0.1854 0.078 Uiso 1 1 calc R . .
C62 C 0.6079(2) 0.53606(17) 0.11254(18) 0.0614(9) Uani 1 1 d . . .
H62A H 0.6475 0.5572 0.0854 0.074 Uiso 1 1 calc R . .
C63 C 0.55644(19) 0.48414(15) 0.09301(14) 0.0509(8) Uani 1 1 d . . .
H63A H 0.5595 0.4695 0.0519 0.061 Uiso 1 1 calc R . .
C64 C 0.49963(17) 0.45282(12) 0.13345(12) 0.0384(6) Uani 1 1 d . . .
H64A H 0.4647 0.4169 0.1189 0.046 Uiso 1 1 calc R . .
O1S O 0.36578(16) 0.10206(13) 0.08066(11) 0.0708(7) Uani 1 1 d D . .
C1S C 0.3752(8) 0.1266(8) 0.0211(3) 0.15(2) Uiso 0.126(12) 1 d PD C 3
H1S1 H 0.4336 0.1145 0.0049 0.179 Uiso 0.126(12) 1 calc PR C 3
H1S2 H 0.3698 0.1759 0.0209 0.179 Uiso 0.126(12) 1 calc PR C 3
C1SA C 0.3769(3) 0.0724(3) 0.02324(17) 0.087(2) Uani 0.874(12) 1 d PDU C 4
H1S3 H 0.3746 0.0231 0.0268 0.104 Uiso 0.874(12) 1 calc PR C 4
H1S4 H 0.4345 0.0851 0.0060 0.104 Uiso 0.874(12) 1 calc PR C 4
C2S C 0.3053(3) 0.0965(2) -0.01643(16) 0.0816(12) Uani 1 1 d D . .
H2SA H 0.3126 0.0476 -0.0215 0.098 Uiso 1 1 calc R C 3
H2SB H 0.2989 0.1182 -0.0567 0.098 Uiso 1 1 calc R C 3
C3S C 0.2333(2) 0.1138(2) 0.02586(15) 0.0783(11) Uani 1 1 d D C .
H3SA H 0.1845 0.0814 0.0222 0.094 Uiso 1 1 calc R . .
H3SB H 0.2105 0.1591 0.0171 0.094 Uiso 1 1 calc R . .
C4S C 0.2733(2) 0.11111(17) 0.08772(14) 0.0552(8) Uani 1 1 d D C .
H4SA H 0.2614 0.1531 0.1100 0.066 Uiso 1 1 calc R . .
H4SB H 0.2481 0.0735 0.1111 0.066 Uiso 1 1 calc R . .
O2S O 0.8725(12) 0.4922(4) 0.0592(5) 0.183(7) Uani 0.575(13) 1 d PDU D 5
C5S C 0.8967(17) 0.5532(9) 0.0348(6) 0.291(17) Uani 0.575(13) 1 d PDU D 5
H5S1 H 0.8446 0.5823 0.0299 0.350 Uiso 0.575(13) 1 calc PR D 5
H5S2 H 0.9237 0.5467 -0.0057 0.350 Uiso 0.575(13) 1 calc PR D 5
C6S C 0.9610(14) 0.5843(9) 0.0775(6) 0.352(19) Uani 0.575(13) 1 d PDU D 5
H6S1 H 0.9675 0.6329 0.0705 0.423 Uiso 0.575(13) 1 calc PR D 5
H6S2 H 1.0192 0.5624 0.0760 0.423 Uiso 0.575(13) 1 calc PR D 5
C8S C 0.9036(14) 0.4988(5) 0.1197(6) 0.193(9) Uani 0.575(13) 1 d PDU D 5
H8S1 H 0.9610 0.4760 0.1240 0.232 Uiso 0.575(13) 1 calc PR D 5
H8S2 H 0.8618 0.4775 0.1481 0.232 Uiso 0.575(13) 1 calc PR D 5
O2SA O 0.8387(9) 0.4903(5) 0.0748(4) 0.146(7) Uani 0.425(13) 1 d PDU D 6
C5SA C 0.8651(11) 0.5453(7) 0.0402(4) 0.133(9) Uani 0.425(13) 1 d PDU D 6
H5S3 H 0.8225 0.5538 0.0069 0.160 Uiso 0.425(13) 1 calc PR D 6
H5S4 H 0.9235 0.5371 0.0222 0.160 Uiso 0.425(13) 1 calc PR D 6
C6SA C 0.8686(10) 0.6035(4) 0.0828(5) 0.108(6) Uani 0.425(13) 1 d PDU D 6
H6S3 H 0.8094 0.6197 0.0938 0.130 Uiso 0.425(13) 1 calc PR D 6
H6S4 H 0.9039 0.6408 0.0664 0.130 Uiso 0.425(13) 1 calc PR D 6
C8SA C 0.8519(8) 0.5156(7) 0.1343(4) 0.122(7) Uani 0.425(13) 1 d PDU D 6
H8S3 H 0.8735 0.4792 0.1611 0.147 Uiso 0.425(13) 1 calc PR D 6
H8S4 H 0.7951 0.5314 0.1507 0.147 Uiso 0.425(13) 1 calc PR D 6
C7S C 0.9135(6) 0.5693(3) 0.1351(3) 0.170(3) Uani 1 1 d D . .
H7S1 H 0.9497 0.5769 0.1721 0.205 Uiso 1 1 calc R D 5
H7S2 H 0.8567 0.5931 0.1384 0.205 Uiso 1 1 calc R D 5
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'
B B 0.0013 0.0007 '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
O2 Sc1 O1 122.53(6) . . ?
O2 Sc1 O4 90.67(6) . . ?
O1 Sc1 O4 90.31(6) . . ?
O2 Sc1 O3 90.53(6) . . ?
O1 Sc1 O3 89.52(6) . . ?
O4 Sc1 O3 178.68(6) . . ?
O2 Sc1 N2 81.65(6) . . ?
O1 Sc1 N2 155.50(7) . . ?
O4 Sc1 N2 93.48(6) . . ?
O3 Sc1 N2 86.14(6) . . ?
O2 Sc1 N1 155.98(6) . . ?
O1 Sc1 N1 81.45(6) . . ?
O4 Sc1 N1 87.62(6) . . ?
O3 Sc1 N1 91.06(6) . . ?
N2 Sc1 N1 74.55(7) . . ?
C17 O1 Sc1 139.95(13) . . ?
C3 N1 C2 118.63(18) . . ?
C3 N1 Sc1 126.79(14) . . ?
C2 N1 Sc1 114.51(13) . . ?
N2 C1 C2 108.23(18) . . ?
N2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C47 B1 C53 112.58(18) . . ?
C47 B1 C59 110.68(17) . . ?
C53 B1 C59 103.11(17) . . ?
C47 B1 C41 105.17(17) . . ?
C53 B1 C41 113.72(17) . . ?
C59 B1 C41 111.75(18) . . ?
C18 O2 Sc1 140.23(14) . . ?
C32 N2 C1 117.75(18) . . ?
C32 N2 Sc1 127.17(15) . . ?
C1 N2 Sc1 115.04(13) . . ?
N1 C2 C1 108.40(17) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C36 O3 C33 109.28(16) . . ?
C36 O3 Sc1 124.83(13) . . ?
C33 O3 Sc1 125.89(12) . . ?
N1 C3 C4 126.46(19) . . ?
N1 C3 H3A 116.8 . . ?
C4 C3 H3A 116.8 . . ?
C37 O4 C40 108.86(17) . . ?
C37 O4 Sc1 124.54(13) . . ?
C40 O4 Sc1 126.53(12) . . ?
C5 C4 C17 120.46(18) . . ?
C5 C4 C3 116.10(18) . . ?
C17 C4 C3 123.38(18) . . ?
C6 C5 C4 121.61(19) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C11 116.68(18) . . ?
C5 C6 C7 123.18(19) . . ?
C11 C6 C7 120.13(18) . . ?
C10 C7 C8 107.95(19) . . ?
C10 C7 C6 111.77(18) . . ?
C8 C7 C6 109.52(18) . . ?
C10 C7 C9 108.56(19) . . ?
C8 C7 C9 109.6(2) . . ?
C6 C7 C9 109.42(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 124.82(19) . . ?
C12 C11 H11A 117.6 . . ?
C6 C11 H11A 117.6 . . ?
C11 C12 C17 117.44(19) . . ?
C11 C12 C13 122.09(18) . . ?
C17 C12 C13 120.48(18) . . ?
C15 C13 C14 107.4(2) . . ?
C15 C13 C16 107.4(2) . . ?
C14 C13 C16 110.0(2) . . ?
C15 C13 C12 112.06(18) . . ?
C14 C13 C12 110.42(18) . . ?
C16 C13 C12 109.51(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C4 120.11(17) . . ?
O1 C17 C12 120.98(18) . . ?
C4 C17 C12 118.91(18) . . ?
O2 C18 C31 119.8(2) . . ?
O2 C18 C19 120.93(19) . . ?
C31 C18 C19 119.27(19) . . ?
C24 C19 C18 117.3(2) . . ?
C24 C19 C20 121.7(2) . . ?
C18 C19 C20 120.98(18) . . ?
C19 C20 C23 109.04(18) . . ?
C19 C20 C22 112.42(19) . . ?
C23 C20 C22 107.38(19) . . ?
C19 C20 C21 111.19(18) . . ?
C23 C20 C21 109.82(19) . . ?
C22 C20 C21 106.89(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 C25 124.7(2) . . ?
C19 C24 H24A 117.6 . . ?
C25 C24 H24A 117.6 . . ?
C30 C25 C24 116.7(2) . . ?
C30 C25 C26 123.4(2) . . ?
C24 C25 C26 119.9(2) . . ?
C28 C26 C27 109.9(3) . . ?
C28 C26 C29 109.2(3) . . ?
C27 C26 C29 107.4(2) . . ?
C28 C26 C25 110.0(2) . . ?
C27 C26 C25 108.5(2) . . ?
C29 C26 C25 111.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 121.8(2) . . ?
C25 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C30 C31 C18 119.9(2) . . ?
C30 C31 C32 116.6(2) . . ?
C18 C31 C32 123.46(19) . . ?
N2 C32 C31 126.6(2) . . ?
N2 C32 H32A 116.7 . . ?
C31 C32 H32A 116.7 . . ?
O3 C33 C34 106.21(19) . . ?
O3 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 105.7(2) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 107.4(3) . . ?
C34 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O3 C36 C35 104.1(2) . . ?
O3 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O3 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
O4 C37 C38 105.0(3) . . ?
O4 C37 C38A 108.5(3) . . ?
C38 C37 C38A 27.1(3) . . ?
O4 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
C38A C37 H37A 84.9 . . ?
O4 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C38A C37 H37B 129.6 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 106.0(3) . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C37 C38A C39 106.7(4) . . ?
C37 C38A H38C 110.4 . . ?
C39 C38A H38C 110.4 . . ?
C37 C38A H38D 110.4 . . ?
C39 C38A H38D 110.4 . . ?
H38C C38A H38D 108.6 . . ?
C38A C39 C38 26.7(3) . . ?
C38A C39 C40 106.8(3) . . ?
C38 C39 C40 104.7(3) . . ?
C38A C39 H39A 85.8 . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38A C39 H39B 130.5 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O4 C40 C39 106.06(17) . . ?
O4 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O4 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C42 C41 C46 114.5(2) . . ?
C42 C41 B1 124.1(2) . . ?
C46 C41 B1 121.1(2) . . ?
C43 C42 C41 123.0(2) . . ?
C43 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44A 120.8 . . ?
C45 C44 H44A 120.8 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 123.3(2) . . ?
C45 C46 H46A 118.4 . . ?
C41 C46 H46A 118.4 . . ?
C52 C47 C48 115.02(19) . . ?
C52 C47 B1 123.86(18) . . ?
C48 C47 B1 120.97(18) . . ?
C49 C48 C47 123.22(19) . . ?
C49 C48 H48A 118.4 . . ?
C47 C48 H48A 118.4 . . ?
C48 C49 C50 120.07(19) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 118.63(19) . . ?
C51 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
C50 C51 C52 120.42(19) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 C47 122.62(19) . . ?
C51 C52 H52A 118.7 . . ?
C47 C52 H52A 118.7 . . ?
C54 C53 C58 114.9(2) . . ?
C54 C53 B1 121.9(2) . . ?
C58 C53 B1 122.71(19) . . ?
C55 C54 C53 122.8(3) . . ?
C55 C54 H54A 118.6 . . ?
C53 C54 H54A 118.6 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.0(2) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C53 122.7(2) . . ?
C57 C58 H58A 118.6 . . ?
C53 C58 H58A 118.6 . . ?
C60 C59 C64 115.3(2) . . ?
C60 C59 B1 123.7(2) . . ?
C64 C59 B1 120.7(2) . . ?
C59 C60 C61 121.4(3) . . ?
C59 C60 H60A 119.3 . . ?
C61 C60 H60A 119.3 . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61A 119.5 . . ?
C60 C61 H61A 119.5 . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C62 C63 C64 119.9(3) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 123.1(3) . . ?
C63 C64 H64A 118.4 . . ?
C59 C64 H64A 118.4 . . ?
C1S O1S C1SA 45.5(7) . . ?
C1S O1S C4S 99.4(6) . . ?
C1SA O1S C4S 106.0(3) . . ?
O1S C1S C2S 107.4(3) . . ?
O1S C1S H1S1 110.2 . . ?
C2S C1S H1S1 110.2 . . ?
O1S C1S H1S2 110.2 . . ?
C2S C1S H1S2 110.2 . . ?
H1S1 C1S H1S2 108.5 . . ?
O1S C1SA C2S 107.4(3) . . ?
O1S C1SA H1S3 110.2 . . ?
C2S C1SA H1S3 110.2 . . ?
O1S C1SA H1S4 110.2 . . ?
C2S C1SA H1S4 110.2 . . ?
H1S3 C1SA H1S4 108.5 . . ?
C1SA C2S C1S 43.3(7) . . ?
C1SA C2S C3S 104.7(3) . . ?
C1S C2S C3S 95.1(6) . . ?
C1SA C2S H2SA 70.1 . . ?
C1S C2S H2SA 112.7 . . ?
C3S C2S H2SA 112.7 . . ?
C1SA C2S H2SB 137.8 . . ?
C1S C2S H2SB 112.7 . . ?
C3S C2S H2SB 112.7 . . ?
H2SA C2S H2SB 110.2 . . ?
C2S C3S C4S 105.3(3) . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 107.7(2) . . ?
O1S C4S H4SA 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
C5S O2S C8S 101.0(5) . . ?
O2S C5S C6S 107.5(7) . . ?
O2S C5S H5S1 110.2 . . ?
C6S C5S H5S1 110.2 . . ?
O2S C5S H5S2 110.2 . . ?
C6S C5S H5S2 110.2 . . ?
H5S1 C5S H5S2 108.5 . . ?
C5S C6S C7S 97.5(9) . . ?
C5S C6S H6S1 112.3 . . ?
C7S C6S H6S1 112.3 . . ?
C5S C6S H6S2 112.3 . . ?
C7S C6S H6S2 112.3 . . ?
H6S1 C6S H6S2 109.9 . . ?
O2S C8S C7S 110.0(6) . . ?
O2S C8S H8S1 109.7 . . ?
C7S C8S H8S1 109.7 . . ?
O2S C8S H8S2 109.7 . . ?
C7S C8S H8S2 109.7 . . ?
H8S1 C8S H8S2 108.2 . . ?
C5SA O2SA C8SA 100.4(5) . . ?
O2SA C5SA C6SA 106.5(6) . . ?
O2SA C5SA H5S3 110.4 . . ?
C6SA C5SA H5S3 110.4 . . ?
O2SA C5SA H5S4 110.4 . . ?
C6SA C5SA H5S4 110.4 . . ?
H5S3 C5SA H5S4 108.6 . . ?
C5SA C6SA C7S 98.0(7) . . ?
C5SA C6SA H6S3 112.2 . . ?
C7S C6SA H6S3 112.2 . . ?
C5SA C6SA H6S4 112.2 . . ?
C7S C6SA H6S4 112.2 . . ?
H6S3 C6SA H6S4 109.8 . . ?
O2SA C8SA C7S 111.7(6) . . ?
O2SA C8SA H8S3 109.3 . . ?
C7S C8SA H8S3 109.3 . . ?
O2SA C8SA H8S4 109.3 . . ?
C7S C8SA H8S4 109.3 . . ?
H8S3 C8SA H8S4 107.9 . . ?
C8SA C7S C8S 37.0(8) . . ?
C8SA C7S C6S 117.6(7) . . ?
C8S C7S C6S 92.7(8) . . ?
C8SA C7S C6SA 92.2(7) . . ?
C8S C7S C6SA 102.6(6) . . ?
C6S C7S C6SA 58.7(10) . . ?
C8SA C7S H7S1 119.2 . . ?
C8S C7S H7S1 113.2 . . ?
C6S C7S H7S1 113.2 . . ?
C6SA C7S H7S1 143.9 . . ?
C8SA C7S H7S2 77.8 . . ?
C8S C7S H7S2 113.2 . . ?
C6S C7S H7S2 113.2 . . ?
C6SA C7S H7S2 56.0 . . ?
H7S1 C7S H7S2 110.5 . . ?
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
Sc1 O2 1.9670(15) . ?
Sc1 O1 1.9729(14) . ?
Sc1 O4 2.1543(15) . ?
Sc1 O3 2.1771(15) . ?
Sc1 N2 2.2215(17) . ?
Sc1 N1 2.2333(18) . ?
O1 C17 1.325(2) . ?
N1 C3 1.289(3) . ?
N1 C2 1.469(3) . ?
C1 N2 1.476(3) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 C47 1.639(3) . ?
B1 C53 1.641(3) . ?
B1 C59 1.645(3) . ?
B1 C41 1.647(3) . ?
O2 C18 1.327(2) . ?
N2 C32 1.290(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C36 1.455(3) . ?
O3 C33 1.470(2) . ?
C3 C4 1.452(3) . ?
C3 H3A 0.9500 . ?
O4 C37 1.449(3) . ?
O4 C40 1.468(2) . ?
C4 C5 1.408(3) . ?
C4 C17 1.413(3) . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.403(3) . ?
C6 C7 1.534(3) . ?
C7 C10 1.526(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.388(3) . ?
C11 H11A 0.9500 . ?
C12 C17 1.421(3) . ?
C12 C13 1.538(3) . ?
C13 C15 1.532(3) . ?
C13 C14 1.532(3) . ?
C13 C16 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C31 1.415(3) . ?
C18 C19 1.420(3) . ?
C19 C24 1.386(3) . ?
C19 C20 1.529(3) . ?
C20 C23 1.536(3) . ?
C20 C22 1.538(3) . ?
C20 C21 1.538(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.403(3) . ?
C24 H24A 0.9500 . ?
C25 C30 1.375(4) . ?
C25 C26 1.535(3) . ?
C26 C28 1.514(4) . ?
C26 C27 1.527(4) . ?
C26 C29 1.531(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.411(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.443(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.493(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.444(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.494(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.461(5) . ?
C37 C38A 1.465(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.492(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38A C39 1.475(6) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39 C40 1.504(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.394(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.391(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.378(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C52 1.402(3) . ?
C47 C48 1.405(3) . ?
C48 C49 1.384(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.391(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.386(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.393(3) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.402(3) . ?
C53 C58 1.403(3) . ?
C54 C55 1.390(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.373(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.385(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.396(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(3) . ?
C59 C64 1.402(4) . ?
C60 C61 1.410(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.370(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.370(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.393(3) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
O1S C1S 1.404(4) . ?
O1S C1SA 1.404(4) . ?
O1S C4S 1.430(4) . ?
C1S C2S 1.473(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1SA C2S 1.473(5) . ?
C1SA H1S3 0.9900 . ?
C1SA H1S4 0.9900 . ?
C2S C3S 1.481(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.486(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.385(9) . ?
O2S C8S 1.414(7) . ?
C5S C6S 1.489(10) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S C7S 1.490(9) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C8S C7S 1.459(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
O2SA C5SA 1.397(9) . ?
O2SA C8SA 1.415(8) . ?
C5SA C6SA 1.496(10) . ?
C5SA H5S3 0.9900 . ?
C5SA H5S4 0.9900 . ?
C6SA C7S 1.497(8) . ?
C6SA H6S3 0.9900 . ?
C6SA H6S4 0.9900 . ?
C8SA C7S 1.428(8) . ?
C8SA H8S3 0.9900 . ?
C8SA H8S4 0.9900 . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
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
O2 Sc1 O1 C17 -167.53(18) . . . . ?
O4 Sc1 O1 C17 101.5(2) . . . . ?
O3 Sc1 O1 C17 -77.2(2) . . . . ?
N2 Sc1 O1 C17 2.4(3) . . . . ?
N1 Sc1 O1 C17 13.9(2) . . . . ?
O2 Sc1 N1 C3 170.50(16) . . . . ?
O1 Sc1 N1 C3 -12.54(17) . . . . ?
O4 Sc1 N1 C3 -103.21(18) . . . . ?
O3 Sc1 N1 C3 76.82(18) . . . . ?
N2 Sc1 N1 C3 162.52(19) . . . . ?
O2 Sc1 N1 C2 -6.6(3) . . . . ?
O1 Sc1 N1 C2 170.36(15) . . . . ?
O4 Sc1 N1 C2 79.69(15) . . . . ?
O3 Sc1 N1 C2 -100.28(15) . . . . ?
N2 Sc1 N1 C2 -14.58(14) . . . . ?
O1 Sc1 O2 C18 -173.22(19) . . . . ?
O4 Sc1 O2 C18 -82.4(2) . . . . ?
O3 Sc1 O2 C18 97.0(2) . . . . ?
N2 Sc1 O2 C18 11.0(2) . . . . ?
N1 Sc1 O2 C18 3.2(3) . . . . ?
C2 C1 N2 C32 -144.97(19) . . . . ?
C2 C1 N2 Sc1 37.1(2) . . . . ?
O2 Sc1 N2 C32 -7.52(17) . . . . ?
O1 Sc1 N2 C32 -178.93(16) . . . . ?
O4 Sc1 N2 C32 82.64(18) . . . . ?
O3 Sc1 N2 C32 -98.63(18) . . . . ?
N1 Sc1 N2 C32 169.20(19) . . . . ?
O2 Sc1 N2 C1 170.13(15) . . . . ?
O1 Sc1 N2 C1 -1.3(2) . . . . ?
O4 Sc1 N2 C1 -99.71(15) . . . . ?
O3 Sc1 N2 C1 79.02(15) . . . . ?
N1 Sc1 N2 C1 -13.15(14) . . . . ?
C3 N1 C2 C1 -138.9(2) . . . . ?
Sc1 N1 C2 C1 38.5(2) . . . . ?
N2 C1 C2 N1 -48.0(2) . . . . ?
O2 Sc1 O3 C36 -34.33(18) . . . . ?
O1 Sc1 O3 C36 -156.86(18) . . . . ?
O4 Sc1 O3 C36 121(3) . . . . ?
N2 Sc1 O3 C36 47.27(18) . . . . ?
N1 Sc1 O3 C36 121.70(18) . . . . ?
O2 Sc1 O3 C33 144.31(17) . . . . ?
O1 Sc1 O3 C33 21.78(17) . . . . ?
O4 Sc1 O3 C33 -61(3) . . . . ?
N2 Sc1 O3 C33 -134.09(17) . . . . ?
N1 Sc1 O3 C33 -59.66(17) . . . . ?
C2 N1 C3 C4 -175.5(2) . . . . ?
Sc1 N1 C3 C4 7.5(3) . . . . ?
O2 Sc1 O4 C37 -153.4(2) . . . . ?
O1 Sc1 O4 C37 -30.8(2) . . . . ?
O3 Sc1 O4 C37 52(3) . . . . ?
N2 Sc1 O4 C37 125.0(2) . . . . ?
N1 Sc1 O4 C37 50.6(2) . . . . ?
O2 Sc1 O4 C40 29.81(18) . . . . ?
O1 Sc1 O4 C40 152.34(18) . . . . ?
O3 Sc1 O4 C40 -125(3) . . . . ?
N2 Sc1 O4 C40 -51.87(18) . . . . ?
N1 Sc1 O4 C40 -126.23(18) . . . . ?
N1 C3 C4 C5 -178.1(2) . . . . ?
N1 C3 C4 C17 4.4(3) . . . . ?
C17 C4 C5 C6 1.2(3) . . . . ?
C3 C4 C5 C6 -176.34(19) . . . . ?
C4 C5 C6 C11 1.1(3) . . . . ?
C4 C5 C6 C7 -178.94(19) . . . . ?
C5 C6 C7 C10 -3.9(3) . . . . ?
C11 C6 C7 C10 176.01(19) . . . . ?
C5 C6 C7 C8 -123.5(2) . . . . ?
C11 C6 C7 C8 56.4(3) . . . . ?
C5 C6 C7 C9 116.3(2) . . . . ?
C11 C6 C7 C9 -63.7(3) . . . . ?
C5 C6 C11 C12 -1.4(3) . . . . ?
C7 C6 C11 C12 178.61(19) . . . . ?
C6 C11 C12 C17 -0.5(3) . . . . ?
C6 C11 C12 C13 179.7(2) . . . . ?
C11 C12 C13 C15 -0.4(3) . . . . ?
C17 C12 C13 C15 179.8(2) . . . . ?
C11 C12 C13 C14 119.3(2) . . . . ?
C17 C12 C13 C14 -60.5(3) . . . . ?
C11 C12 C13 C16 -119.5(2) . . . . ?
C17 C12 C13 C16 60.8(3) . . . . ?
Sc1 O1 C17 C4 -7.9(3) . . . . ?
Sc1 O1 C17 C12 172.36(15) . . . . ?
C5 C4 C17 O1 177.03(18) . . . . ?
C3 C4 C17 O1 -5.6(3) . . . . ?
C5 C4 C17 C12 -3.2(3) . . . . ?
C3 C4 C17 C12 174.14(19) . . . . ?
C11 C12 C17 O1 -177.38(18) . . . . ?
C13 C12 C17 O1 2.4(3) . . . . ?
C11 C12 C17 C4 2.8(3) . . . . ?
C13 C12 C17 C4 -177.39(19) . . . . ?
Sc1 O2 C18 C31 -6.7(3) . . . . ?
Sc1 O2 C18 C19 173.84(15) . . . . ?
O2 C18 C19 C24 -174.80(19) . . . . ?
C31 C18 C19 C24 5.8(3) . . . . ?
O2 C18 C19 C20 3.5(3) . . . . ?
C31 C18 C19 C20 -175.96(19) . . . . ?
C24 C19 C20 C23 110.8(2) . . . . ?
C18 C19 C20 C23 -67.4(2) . . . . ?
C24 C19 C20 C22 -8.1(3) . . . . ?
C18 C19 C20 C22 173.67(19) . . . . ?
C24 C19 C20 C21 -127.9(2) . . . . ?
C18 C19 C20 C21 53.9(3) . . . . ?
C18 C19 C24 C25 -3.2(3) . . . . ?
C20 C19 C24 C25 178.6(2) . . . . ?
C19 C24 C25 C30 -1.4(3) . . . . ?
C19 C24 C25 C26 178.0(2) . . . . ?
C30 C25 C26 C28 -128.9(3) . . . . ?
C24 C25 C26 C28 51.8(4) . . . . ?
C30 C25 C26 C27 110.8(3) . . . . ?
C24 C25 C26 C27 -68.5(3) . . . . ?
C30 C25 C26 C29 -7.4(3) . . . . ?
C24 C25 C26 C29 173.3(2) . . . . ?
C24 C25 C30 C31 3.3(3) . . . . ?
C26 C25 C30 C31 -176.0(2) . . . . ?
C25 C30 C31 C18 -0.7(3) . . . . ?
C25 C30 C31 C32 -178.9(2) . . . . ?
O2 C18 C31 C30 176.53(18) . . . . ?
C19 C18 C31 C30 -4.0(3) . . . . ?
O2 C18 C31 C32 -5.4(3) . . . . ?
C19 C18 C31 C32 174.09(19) . . . . ?
C1 N2 C32 C31 -176.1(2) . . . . ?
Sc1 N2 C32 C31 1.5(3) . . . . ?
C30 C31 C32 N2 -174.8(2) . . . . ?
C18 C31 C32 N2 7.0(3) . . . . ?
C36 O3 C33 C34 -1.0(3) . . . . ?
Sc1 O3 C33 C34 -179.85(18) . . . . ?
O3 C33 C34 C35 -15.7(4) . . . . ?
C33 C34 C35 C36 26.5(4) . . . . ?
C33 O3 C36 C35 16.7(3) . . . . ?
Sc1 O3 C36 C35 -164.5(2) . . . . ?
C34 C35 C36 O3 -26.9(4) . . . . ?
C40 O4 C37 C38 23.4(4) . . . . ?
Sc1 O4 C37 C38 -153.9(3) . . . . ?
C40 O4 C37 C38A -4.6(5) . . . . ?
Sc1 O4 C37 C38A 178.1(4) . . . . ?
O4 C37 C38 C39 -31.1(5) . . . . ?
C38A C37 C38 C39 70.2(7) . . . . ?
O4 C37 C38A C39 14.2(7) . . . . ?
C38 C37 C38A C39 -72.8(7) . . . . ?
C37 C38A C39 C38 71.4(7) . . . . ?
C37 C38A C39 C40 -18.1(7) . . . . ?
C37 C38 C39 C38A -71.3(7) . . . . ?
C37 C38 C39 C40 26.9(5) . . . . ?
C37 O4 C40 C39 -6.6(3) . . . . ?
Sc1 O4 C40 C39 170.66(16) . . . . ?
C38A C39 C40 O4 15.2(5) . . . . ?
C38 C39 C40 O4 -12.5(4) . . . . ?
C47 B1 C41 C42 -93.0(2) . . . . ?
C53 B1 C41 C42 30.6(3) . . . . ?
C59 B1 C41 C42 146.9(2) . . . . ?
C47 B1 C41 C46 80.4(2) . . . . ?
C53 B1 C41 C46 -156.0(2) . . . . ?
C59 B1 C41 C46 -39.7(3) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
B1 C41 C42 C43 174.2(2) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C41 -0.7(5) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
B1 C41 C46 C45 -174.0(2) . . . . ?
C53 B1 C47 C52 -29.4(3) . . . . ?
C59 B1 C47 C52 -144.2(2) . . . . ?
C41 B1 C47 C52 95.0(2) . . . . ?
C53 B1 C47 C48 155.26(18) . . . . ?
C59 B1 C47 C48 40.5(3) . . . . ?
C41 B1 C47 C48 -80.4(2) . . . . ?
C52 C47 C48 C49 0.3(3) . . . . ?
B1 C47 C48 C49 176.08(19) . . . . ?
C47 C48 C49 C50 1.1(3) . . . . ?
C48 C49 C50 C51 -1.3(3) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C47 1.5(3) . . . . ?
C48 C47 C52 C51 -1.6(3) . . . . ?
B1 C47 C52 C51 -177.24(19) . . . . ?
C47 B1 C53 C54 154.4(2) . . . . ?
C59 B1 C53 C54 -86.3(2) . . . . ?
C41 B1 C53 C54 34.9(3) . . . . ?
C47 B1 C53 C58 -33.5(3) . . . . ?
C59 B1 C53 C58 85.9(2) . . . . ?
C41 B1 C53 C58 -152.9(2) . . . . ?
C58 C53 C54 C55 0.5(3) . . . . ?
B1 C53 C54 C55 173.2(2) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C56 C57 C58 C53 0.2(4) . . . . ?
C54 C53 C58 C57 -0.6(3) . . . . ?
B1 C53 C58 C57 -173.2(2) . . . . ?
C47 B1 C59 C60 -146.7(2) . . . . ?
C53 B1 C59 C60 92.6(3) . . . . ?
C41 B1 C59 C60 -29.9(3) . . . . ?
C47 B1 C59 C64 39.7(3) . . . . ?
C53 B1 C59 C64 -80.9(2) . . . . ?
C41 B1 C59 C64 156.5(2) . . . . ?
C64 C59 C60 C61 -1.3(4) . . . . ?
B1 C59 C60 C61 -175.2(2) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 0.7(5) . . . . ?
C61 C62 C63 C64 -1.0(4) . . . . ?
C62 C63 C64 C59 0.1(4) . . . . ?
C60 C59 C64 C63 1.0(4) . . . . ?
B1 C59 C64 C63 175.1(2) . . . . ?
C1SA O1S C1S C2S 56.5(6) . . . . ?
C4S O1S C1S C2S -46.7(11) . . . . ?
C1S O1S C1SA C2S -56.6(6) . . . . ?
C4S O1S C1SA C2S 30.9(5) . . . . ?
O1S C1SA C2S C1S 55.9(6) . . . . ?
O1S C1SA C2S C3S -25.7(5) . . . . ?
O1S C1S C2S C1SA -55.9(6) . . . . ?
O1S C1S C2S C3S 50.3(11) . . . . ?
C1SA C2S C3S C4S 10.5(5) . . . . ?
C1S C2S C3S C4S -32.5(6) . . . . ?
C1S O1S C4S C3S 22.4(6) . . . . ?
C1SA O1S C4S C3S -23.9(4) . . . . ?
C2S C3S C4S O1S 7.7(4) . . . . ?
C8S O2S C5S C6S 15(2) . . . . ?
O2S C5S C6S C7S -44(2) . . . . ?
C5S O2S C8S C7S 22(2) . . . . ?
C8SA O2SA C5SA C6SA -14.7(16) . . . . ?
O2SA C5SA C6SA C7S 43.9(13) . . . . ?
C5SA O2SA C8SA C7S -22.4(17) . . . . ?
O2SA C8SA C7S C8S -60.1(12) . . . . ?
O2SA C8SA C7S C6S -7.3(19) . . . . ?
O2SA C8SA C7S C6SA 48.1(14) . . . . ?
O2S C8S C7S C8SA 87.4(14) . . . . ?
O2S C8S C7S C6S -47.7(15) . . . . ?
O2S C8S C7S C6SA 10.8(17) . . . . ?
C5S C6S C7S C8SA 22.3(17) . . . . ?
C5S C6S C7S C8S 51.0(14) . . . . ?
C5S C6S C7S C6SA -52.1(12) . . . . ?
C5SA C6SA C7S C8SA -51.1(11) . . . . ?
C5SA C6SA C7S C8S -15.2(13) . . . . ?
C5SA C6SA C7S C6S 70.2(10) . . . . ?
