 
data_txx019 
  
_audit_creation_method            'SHELXL-2019/1' 
_shelx_SHELXL_version_number      '2019/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C39 H58 N3 O Sc' 
_chemical_formula_sum 
 'C39 H58 N3 O Sc' 
_chemical_formula_weight          629.84 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sc'  'Sc'   0.3119   1.5331 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.7544(2) 
_cell_length_b                    10.7984(2) 
_cell_length_c                    18.6252(4) 
_cell_angle_alpha                 82.2960(10) 
_cell_angle_beta                  81.3060(10) 
_cell_angle_gamma                 60.8790(10) 
_cell_volume                      1863.24(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9905 
_cell_measurement_theta_min       4.70 
_cell_measurement_theta_max       68.22 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.123 
_exptl_crystal_F_000              684 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.332 
_exptl_crystal_size_mid           0.143 
_exptl_crystal_size_min           0.096 
_exptl_absorpt_coefficient_mu     1.918 
_shelx_estimated_absorpt_T_min    0.568 
_shelx_estimated_absorpt_T_max    0.837 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.5785 
_exptl_absorpt_correction_T_max   0.7799 
_exptl_absorpt_process_details    'SADABS (Krause et al., 2015)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker D8 Venture Photon II' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             23463 
_diffrn_reflns_av_unetI/netI      0.0349 
_diffrn_reflns_av_R_equivalents   0.0365 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.406 
_diffrn_reflns_theta_max          68.276 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.996 
_diffrn_measured_fraction_theta_full  0.996 
_diffrn_reflns_Laue_measured_fraction_max    0.996 
_diffrn_reflns_Laue_measured_fraction_full   0.996 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  0.996 
_reflns_number_total              6791 
_reflns_number_gt                 6209 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX3' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXT (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0629P)²+0.8173P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      dual 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6791 
_refine_ls_number_parameters      407 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0481 
_refine_ls_R_factor_gt            0.0433 
_refine_ls_wR_factor_ref          0.1198 
_refine_ls_wR_factor_gt           0.1148 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sc Sc 0.86144(3) 0.38289(3) 0.27813(2) 0.02349(11) Uani 1 1 d . . . . . 
N1 N 0.73182(15) 0.58475(14) 0.25704(7) 0.0239(3) Uani 1 1 d . . . . . 
N2 N 0.59721(14) 0.80663(14) 0.18943(7) 0.0224(3) Uani 1 1 d . . . . . 
N3 N 0.63105(14) 0.81788(14) 0.30098(7) 0.0215(3) Uani 1 1 d . . . . . 
C1 C 0.66194(16) 0.71924(17) 0.25024(8) 0.0197(3) Uani 1 1 d . . . . . 
C2 C 0.55017(17) 0.95771(17) 0.27192(9) 0.0233(3) Uani 1 1 d . . . . . 
C3 C 0.5003(2) 1.08220(18) 0.31584(10) 0.0311(4) Uani 1 1 d . . . . . 
H3A H 0.451102 1.170224 0.285449 0.047 Uiso 1 1 calc R U . . . 
H3B H 0.582687 1.079972 0.333530 0.047 Uiso 1 1 calc R U . . . 
H3C H 0.434185 1.078220 0.357396 0.047 Uiso 1 1 calc R U . . . 
C4 C 0.53002(17) 0.95132(17) 0.20340(9) 0.0241(3) Uani 1 1 d . . . . . 
C5 C 0.4506(2) 1.06522(19) 0.14766(10) 0.0339(4) Uani 1 1 d . . . . . 
H5A H 0.410731 1.158270 0.167383 0.051 Uiso 1 1 calc R U . . . 
H5B H 0.372778 1.052117 0.134948 0.051 Uiso 1 1 calc R U . . . 
H5C H 0.516038 1.060135 0.104028 0.051 Uiso 1 1 calc R U . . . 
C11 C 0.65196(17) 0.77753(17) 0.37656(8) 0.0225(3) Uani 1 1 d . . . . . 
C12 C 0.53741(19) 0.78031(19) 0.42488(9) 0.0294(4) Uani 1 1 d . . . . . 
C13 C 0.5598(2) 0.7394(2) 0.49802(10) 0.0371(4) Uani 1 1 d . . . . . 
H13A H 0.484112 0.739400 0.531701 0.045 Uiso 1 1 calc R U . . . 
C14 C 0.6898(2) 0.6992(2) 0.52224(10) 0.0379(4) Uani 1 1 d . . . . . 
H14A H 0.703028 0.672017 0.572331 0.045 Uiso 1 1 calc R U . . . 
C15 C 0.8011(2) 0.6981(2) 0.47392(10) 0.0359(4) Uani 1 1 d . . . . . 
H15A H 0.890433 0.670119 0.491226 0.043 Uiso 1 1 calc R U . . . 
C16 C 0.78462(19) 0.73738(19) 0.40004(9) 0.0285(4) Uani 1 1 d . . . . . 
C17 C 0.3931(2) 0.8221(2) 0.39989(11) 0.0384(4) Uani 1 1 d . . . . . 
H17 H 0.391023 0.865264 0.348829 0.046 Uiso 1 1 calc R U . . . 
C18 C 0.3750(3) 0.6906(3) 0.39944(17) 0.0593(7) Uani 1 1 d . . . . . 
H18A H 0.452374 0.623453 0.367057 0.089 Uiso 1 1 calc R U . . . 
H18B H 0.282697 0.718463 0.382071 0.089 Uiso 1 1 calc R U . . . 
H18C H 0.378212 0.645429 0.448896 0.089 Uiso 1 1 calc R U . . . 
C19 C 0.2694(2) 0.9321(3) 0.44685(13) 0.0502(6) Uani 1 1 d . . . . . 
H19A H 0.282222 1.016151 0.446040 0.075 Uiso 1 1 calc R U . . . 
H19B H 0.267729 0.891274 0.497030 0.075 Uiso 1 1 calc R U . . . 
H19C H 0.178891 0.959483 0.427593 0.075 Uiso 1 1 calc R U . . . 
C20 C 0.9077(2) 0.7363(3) 0.34778(11) 0.0429(5) Uani 1 1 d . . . . . 
H20 H 0.888314 0.735588 0.297034 0.051 Uiso 1 1 calc R U . . . 
C21 C 0.9192(3) 0.8693(3) 0.3534(3) 0.0979(15) Uani 1 1 d . . . . . 
H21A H 0.828268 0.953543 0.343674 0.147 Uiso 1 1 calc R U . . . 
H21B H 0.995663 0.870369 0.317697 0.147 Uiso 1 1 calc R U . . . 
H21C H 0.941152 0.869873 0.402532 0.147 Uiso 1 1 calc R U . . . 
C22 C 1.0513(2) 0.6067(3) 0.36265(15) 0.0520(6) Uani 1 1 d . . . . . 
H22A H 1.041829 0.520203 0.366107 0.078 Uiso 1 1 calc R U . . . 
H22B H 1.079896 0.614938 0.408543 0.078 Uiso 1 1 calc R U . . . 
H22C H 1.123983 0.601873 0.322807 0.078 Uiso 1 1 calc R U . . . 
C31 C 0.59866(18) 0.75381(17) 0.12291(8) 0.0234(3) Uani 1 1 d . . . . . 
C32 C 0.49812(19) 0.70946(19) 0.11704(9) 0.0291(4) Uani 1 1 d . . . . . 
C33 C 0.5026(2) 0.6581(2) 0.05124(10) 0.0357(4) Uani 1 1 d . . . . . 
H33 H 0.435436 0.627530 0.045986 0.043 Uiso 1 1 calc R U . . . 
C34 C 0.6026(2) 0.6509(2) -0.00627(10) 0.0367(4) Uani 1 1 d . . . . . 
H34 H 0.604042 0.615159 -0.050483 0.044 Uiso 1 1 calc R U . . . 
C35 C 0.7007(2) 0.6956(2) 0.00031(9) 0.0335(4) Uani 1 1 d . . . . . 
H35 H 0.769483 0.689813 -0.039488 0.040 Uiso 1 1 calc R U . . . 
C36 C 0.69998(19) 0.74912(18) 0.06466(9) 0.0266(3) Uani 1 1 d . . . . . 
C37 C 0.3888(2) 0.7126(2) 0.17959(11) 0.0390(4) Uani 1 1 d . . . . . 
H37 H 0.395267 0.761925 0.219511 0.047 Uiso 1 1 calc R U . . . 
C38 C 0.4219(3) 0.5619(3) 0.20946(13) 0.0528(6) Uani 1 1 d . . . . . 
H38A H 0.519159 0.510924 0.224309 0.079 Uiso 1 1 calc R U . . . 
H38B H 0.414166 0.511761 0.171612 0.079 Uiso 1 1 calc R U . . . 
H38C H 0.353481 0.566391 0.251613 0.079 Uiso 1 1 calc R U . . . 
C39 C 0.2361(2) 0.7969(3) 0.15665(16) 0.0600(6) Uani 1 1 d . . . . . 
H39A H 0.218536 0.892011 0.136494 0.090 Uiso 1 1 calc R U . . . 
H39B H 0.167230 0.805190 0.199159 0.090 Uiso 1 1 calc R U . . . 
H39C H 0.225050 0.747369 0.119651 0.090 Uiso 1 1 calc R U . . . 
C40 C 0.8088(2) 0.7963(2) 0.07163(10) 0.0331(4) Uani 1 1 d . . . . . 
H40 H 0.774212 0.854858 0.114762 0.040 Uiso 1 1 calc R U . . . 
C41 C 0.9523(3) 0.6670(3) 0.08644(15) 0.0537(6) Uani 1 1 d . . . . . 
H41A H 0.939605 0.612722 0.130868 0.080 Uiso 1 1 calc R U . . . 
H41B H 1.021143 0.698604 0.092675 0.080 Uiso 1 1 calc R U . . . 
H41C H 0.988232 0.606672 0.045288 0.080 Uiso 1 1 calc R U . . . 
C42 C 0.8240(3) 0.8894(2) 0.00483(12) 0.0456(5) Uani 1 1 d . . . . . 
H42A H 0.730606 0.972016 -0.002497 0.068 Uiso 1 1 calc R U . . . 
H42B H 0.859533 0.834107 -0.038268 0.068 Uiso 1 1 calc R U . . . 
H42C H 0.891626 0.921539 0.012532 0.068 Uiso 1 1 calc R U . . . 
O1S O 0.81619(15) 0.29829(14) 0.19018(7) 0.0350(3) Uani 1 1 d . . . . . 
C1S C 0.7254(2) 0.2890(2) 0.35999(11) 0.0386(4) Uani 1 1 d . . . . . 
H1SA H 0.629325 0.359911 0.379706 0.046 Uiso 1 1 calc R U . . . 
H1SB H 0.726500 0.203997 0.344836 0.046 Uiso 1 1 calc R U . . . 
C2S C 0.8380(2) 0.2634(2) 0.39765(11) 0.0431(5) Uani 1 1 d . . . . . 
H2SA H 0.911554 0.161877 0.406141 0.052 Uiso 1 1 calc R U . . . 
C3S C 0.8725(3) 0.3644(3) 0.41026(11) 0.0485(5) Uani 1 1 d . . . . . 
H3SA H 0.968461 0.328643 0.426413 0.058 Uiso 1 1 calc R U . . . 
H3SB H 0.796775 0.445475 0.437126 0.058 Uiso 1 1 calc R U . . . 
C4S C 1.1044(3) 0.1180(3) 0.26367(17) 0.0603(7) Uani 1 1 d . . . . . 
H4SA H 1.120191 0.045924 0.305125 0.072 Uiso 1 1 calc R U . . . 
H4SB H 1.131739 0.078878 0.215219 0.072 Uiso 1 1 calc R U . . . 
C5S C 1.1305(2) 0.2259(3) 0.27155(15) 0.0554(6) Uani 1 1 d . . . . . 
H5SA H 1.178159 0.217883 0.315334 0.066 Uiso 1 1 calc R U . . . 
C6S C 1.0870(2) 0.3528(3) 0.22691(14) 0.0492(5) Uani 1 1 d . . . . . 
H6SA H 1.107178 0.340840 0.173917 0.059 Uiso 1 1 calc R U . . . 
H6SB H 1.114144 0.420966 0.241075 0.059 Uiso 1 1 calc R U . . . 
C11S C 0.7856(3) 0.1804(3) 0.19435(13) 0.0539(6) Uani 1 1 d . . . . . 
H11A H 0.685818 0.209201 0.215119 0.065 Uiso 1 1 calc R U . . . 
H11B H 0.851152 0.099058 0.225034 0.065 Uiso 1 1 calc R U . . . 
C12S C 0.8081(4) 0.1421(3) 0.11757(16) 0.0645(7) Uani 1 1 d . . . . . 
H12A H 0.748085 0.099449 0.110194 0.077 Uiso 1 1 calc R U . . . 
H12B H 0.909687 0.075184 0.103594 0.077 Uiso 1 1 calc R U . . . 
C13S C 0.7619(3) 0.2846(3) 0.07522(13) 0.0529(6) Uani 1 1 d . . . . . 
H13B H 0.805657 0.273029 0.024184 0.063 Uiso 1 1 calc R U . . . 
H13C H 0.656530 0.338520 0.075537 0.063 Uiso 1 1 calc R U . . . 
C14S C 0.8163(2) 0.3574(2) 0.11562(10) 0.0368(4) Uani 1 1 d . . . . . 
H14B H 0.914053 0.337793 0.095132 0.044 Uiso 1 1 calc R U . . . 
H14C H 0.752680 0.461467 0.112782 0.044 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 N1 1.9564(14) . ? 
Sc O1S 2.1977(13) . ? 
Sc C6S 2.349(2) . ? 
Sc C1S 2.4181(19) . ? 
Sc C3S 2.458(2) . ? 
Sc C2S 2.4619(19) . ? 
Sc C5S 2.537(2) . ? 
Sc C4S 2.793(2) . ? 
N1 C1 1.268(2) . ? 
N2 C1 1.404(2) . ? 
N2 C4 1.409(2) . ? 
N2 C31 1.427(2) . ? 
N3 C1 1.403(2) . ? 
N3 C2 1.405(2) . ? 
N3 C11 1.435(2) . ? 
C2 C4 1.343(2) . ? 
C2 C3 1.491(2) . ? 
C4 C5 1.491(2) . ? 
C11 C16 1.397(2) . ? 
C11 C12 1.402(2) . ? 
C12 C13 1.394(3) . ? 
C12 C17 1.520(3) . ? 
C13 C14 1.376(3) . ? 
C14 C15 1.381(3) . ? 
C15 C16 1.396(3) . ? 
C16 C20 1.516(3) . ? 
C17 C18 1.525(3) . ? 
C17 C19 1.528(3) . ? 
C20 C21 1.519(4) . ? 
C20 C22 1.530(3) . ? 
C31 C32 1.401(2) . ? 
C31 C36 1.404(2) . ? 
C32 C33 1.396(3) . ? 
C32 C37 1.517(3) . ? 
C33 C34 1.379(3) . ? 
C34 C35 1.383(3) . ? 
C35 C36 1.396(2) . ? 
C36 C40 1.514(3) . ? 
C37 C38 1.529(3) . ? 
C37 C39 1.537(3) . ? 
C40 C41 1.528(3) . ? 
C40 C42 1.532(3) . ? 
O1S C14S 1.449(2) . ? 
O1S C11S 1.451(2) . ? 
C1S C2S 1.383(3) . ? 
C2S C3S 1.368(3) . ? 
C4S C5S 1.354(4) . ? 
C5S C6S 1.406(4) . ? 
C11S C12S 1.494(4) . ? 
C12S C13S 1.512(4) . ? 
C13S C14S 1.505(3) . ? 
  
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 
N1 Sc O1S 98.33(5) . . ? 
N1 Sc C6S 104.18(7) . . ? 
O1S Sc C6S 97.40(8) . . ? 
N1 Sc C1S 106.83(7) . . ? 
O1S Sc C1S 86.58(6) . . ? 
C6S Sc C1S 147.80(8) . . ? 
N1 Sc C3S 103.24(7) . . ? 
O1S Sc C3S 144.17(7) . . ? 
C6S Sc C3S 104.50(9) . . ? 
C1S Sc C3S 60.00(8) . . ? 
N1 Sc C2S 120.76(7) . . ? 
O1S Sc C2S 111.89(6) . . ? 
C6S Sc C2S 119.87(8) . . ? 
C1S Sc C2S 32.90(8) . . ? 
C3S Sc C2S 32.29(8) . . ? 
N1 Sc C5S 135.74(8) . . ? 
O1S Sc C5S 98.91(8) . . ? 
C6S Sc C5S 33.17(9) . . ? 
C1S Sc C5S 114.63(8) . . ? 
C3S Sc C5S 85.23(9) . . ? 
C2S Sc C5S 89.37(8) . . ? 
N1 Sc C4S 158.56(7) . . ? 
O1S Sc C4S 77.46(8) . . ? 
C6S Sc C4S 56.34(8) . . ? 
C1S Sc C4S 94.00(8) . . ? 
C3S Sc C4S 91.42(9) . . ? 
C2S Sc C4S 79.74(8) . . ? 
C5S Sc C4S 28.93(9) . . ? 
C1 N1 Sc 169.47(12) . . ? 
C1 N2 C4 111.16(13) . . ? 
C1 N2 C31 123.74(13) . . ? 
C4 N2 C31 125.10(13) . . ? 
C1 N3 C2 111.04(13) . . ? 
C1 N3 C11 122.65(13) . . ? 
C2 N3 C11 124.87(13) . . ? 
N1 C1 N3 128.92(14) . . ? 
N1 C1 N2 128.40(14) . . ? 
N3 C1 N2 102.67(13) . . ? 
C4 C2 N3 107.81(14) . . ? 
C4 C2 C3 130.68(16) . . ? 
N3 C2 C3 121.50(15) . . ? 
C2 C4 N2 107.30(14) . . ? 
C2 C4 C5 131.33(16) . . ? 
N2 C4 C5 121.34(15) . . ? 
C16 C11 C12 121.90(15) . . ? 
C16 C11 N3 119.49(14) . . ? 
C12 C11 N3 118.61(15) . . ? 
C13 C12 C11 117.93(17) . . ? 
C13 C12 C17 119.64(16) . . ? 
C11 C12 C17 122.42(16) . . ? 
C14 C13 C12 121.10(17) . . ? 
C13 C14 C15 120.15(17) . . ? 
C14 C15 C16 121.08(17) . . ? 
C15 C16 C11 117.84(16) . . ? 
C15 C16 C20 120.41(16) . . ? 
C11 C16 C20 121.75(16) . . ? 
C12 C17 C18 110.18(18) . . ? 
C12 C17 C19 112.04(18) . . ? 
C18 C17 C19 110.61(18) . . ? 
C16 C20 C21 109.9(2) . . ? 
C16 C20 C22 112.58(18) . . ? 
C21 C20 C22 108.4(2) . . ? 
C32 C31 C36 121.67(15) . . ? 
C32 C31 N2 119.29(15) . . ? 
C36 C31 N2 119.03(15) . . ? 
C33 C32 C31 117.85(16) . . ? 
C33 C32 C37 119.75(17) . . ? 
C31 C32 C37 122.39(16) . . ? 
C34 C33 C32 121.32(17) . . ? 
C33 C34 C35 120.10(16) . . ? 
C34 C35 C36 120.89(17) . . ? 
C35 C36 C31 118.15(16) . . ? 
C35 C36 C40 120.50(16) . . ? 
C31 C36 C40 121.32(15) . . ? 
C32 C37 C38 110.83(18) . . ? 
C32 C37 C39 111.20(18) . . ? 
C38 C37 C39 111.1(2) . . ? 
C36 C40 C41 109.99(16) . . ? 
C36 C40 C42 112.03(16) . . ? 
C41 C40 C42 111.67(18) . . ? 
C14S O1S C11S 109.75(15) . . ? 
C14S O1S Sc 121.67(11) . . ? 
C11S O1S Sc 128.57(12) . . ? 
C2S C1S Sc 75.29(12) . . ? 
C3S C2S C1S 124.9(2) . . ? 
C3S C2S Sc 73.71(12) . . ? 
C1S C2S Sc 71.81(11) . . ? 
C2S C3S Sc 74.00(12) . . ? 
C5S C4S Sc 64.96(13) . . ? 
C4S C5S C6S 126.0(3) . . ? 
C4S C5S Sc 86.11(14) . . ? 
C6S C5S Sc 66.08(12) . . ? 
C5S C6S Sc 80.75(13) . . ? 
O1S C11S C12S 105.15(19) . . ? 
C11S C12S C13S 102.3(2) . . ? 
C14S C13S C12S 103.21(19) . . ? 
O1S C14S C13S 105.02(17) . . ? 
  
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 
Sc N1 C1 N3 -35.9(8) . . . . ? 
Sc N1 C1 N2 143.4(6) . . . . ? 
C2 N3 C1 N1 -179.91(16) . . . . ? 
C11 N3 C1 N1 -13.0(2) . . . . ? 
C2 N3 C1 N2 0.62(16) . . . . ? 
C11 N3 C1 N2 167.54(13) . . . . ? 
C4 N2 C1 N1 -179.70(16) . . . . ? 
C31 N2 C1 N1 1.1(3) . . . . ? 
C4 N2 C1 N3 -0.23(16) . . . . ? 
C31 N2 C1 N3 -179.42(14) . . . . ? 
C1 N3 C2 C4 -0.81(18) . . . . ? 
C11 N3 C2 C4 -167.38(15) . . . . ? 
C1 N3 C2 C3 178.40(14) . . . . ? 
C11 N3 C2 C3 11.8(2) . . . . ? 
N3 C2 C4 N2 0.63(18) . . . . ? 
C3 C2 C4 N2 -178.48(16) . . . . ? 
N3 C2 C4 C5 178.65(17) . . . . ? 
C3 C2 C4 C5 -0.5(3) . . . . ? 
C1 N2 C4 C2 -0.25(18) . . . . ? 
C31 N2 C4 C2 178.92(15) . . . . ? 
C1 N2 C4 C5 -178.51(15) . . . . ? 
C31 N2 C4 C5 0.7(2) . . . . ? 
C1 N3 C11 C16 88.24(19) . . . . ? 
C2 N3 C11 C16 -106.68(19) . . . . ? 
C1 N3 C11 C12 -92.03(19) . . . . ? 
C2 N3 C11 C12 73.1(2) . . . . ? 
C16 C11 C12 C13 -0.9(3) . . . . ? 
N3 C11 C12 C13 179.37(16) . . . . ? 
C16 C11 C12 C17 -179.24(17) . . . . ? 
N3 C11 C12 C17 1.0(3) . . . . ? 
C11 C12 C13 C14 0.7(3) . . . . ? 
C17 C12 C13 C14 179.10(19) . . . . ? 
C12 C13 C14 C15 -0.3(3) . . . . ? 
C13 C14 C15 C16 0.0(3) . . . . ? 
C14 C15 C16 C11 -0.1(3) . . . . ? 
C14 C15 C16 C20 179.70(19) . . . . ? 
C12 C11 C16 C15 0.6(3) . . . . ? 
N3 C11 C16 C15 -179.65(15) . . . . ? 
C12 C11 C16 C20 -179.22(18) . . . . ? 
N3 C11 C16 C20 0.5(3) . . . . ? 
C13 C12 C17 C18 -73.0(2) . . . . ? 
C11 C12 C17 C18 105.3(2) . . . . ? 
C13 C12 C17 C19 50.6(3) . . . . ? 
C11 C12 C17 C19 -131.11(19) . . . . ? 
C15 C16 C20 C21 -79.7(3) . . . . ? 
C11 C16 C20 C21 100.2(3) . . . . ? 
C15 C16 C20 C22 41.2(3) . . . . ? 
C11 C16 C20 C22 -138.92(19) . . . . ? 
C1 N2 C31 C32 82.4(2) . . . . ? 
C4 N2 C31 C32 -96.68(19) . . . . ? 
C1 N2 C31 C36 -98.30(18) . . . . ? 
C4 N2 C31 C36 82.6(2) . . . . ? 
C36 C31 C32 C33 0.8(3) . . . . ? 
N2 C31 C32 C33 -179.90(15) . . . . ? 
C36 C31 C32 C37 179.45(17) . . . . ? 
N2 C31 C32 C37 -1.3(3) . . . . ? 
C31 C32 C33 C34 0.1(3) . . . . ? 
C37 C32 C33 C34 -178.60(18) . . . . ? 
C32 C33 C34 C35 -0.3(3) . . . . ? 
C33 C34 C35 C36 -0.3(3) . . . . ? 
C34 C35 C36 C31 1.2(3) . . . . ? 
C34 C35 C36 C40 179.34(17) . . . . ? 
C32 C31 C36 C35 -1.4(2) . . . . ? 
N2 C31 C36 C35 179.29(15) . . . . ? 
C32 C31 C36 C40 -179.59(16) . . . . ? 
N2 C31 C36 C40 1.1(2) . . . . ? 
C33 C32 C37 C38 68.2(2) . . . . ? 
C31 C32 C37 C38 -110.4(2) . . . . ? 
C33 C32 C37 C39 -56.0(3) . . . . ? 
C31 C32 C37 C39 125.5(2) . . . . ? 
C35 C36 C40 C41 -78.5(2) . . . . ? 
C31 C36 C40 C41 99.6(2) . . . . ? 
C35 C36 C40 C42 46.3(2) . . . . ? 
C31 C36 C40 C42 -135.60(17) . . . . ? 
Sc C1S C2S C3S 53.9(2) . . . . ? 
C1S C2S C3S Sc -53.1(2) . . . . ? 
Sc C4S C5S C6S -56.5(2) . . . . ? 
C4S C5S C6S Sc 65.6(2) . . . . ? 
C14S O1S C11S C12S 15.8(3) . . . . ? 
Sc O1S C11S C12S -163.08(17) . . . . ? 
O1S C11S C12S C13S -33.2(3) . . . . ? 
C11S C12S C13S C14S 38.0(3) . . . . ? 
C11S O1S C14S C13S 8.4(2) . . . . ? 
Sc O1S C14S C13S -172.62(14) . . . . ? 
C12S C13S C14S O1S -28.9(2) . . . . ? 
  
_refine_diff_density_max    0.557 
_refine_diff_density_min   -0.417 
_refine_diff_density_rms    0.048 
  
  
  
