 
data_txx017 
  
_audit_creation_method            'SHELXL-2019/1' 
_shelx_SHELXL_version_number      '2019/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C44 H64 N4 Sc, C9 H12 N' 
_chemical_formula_sum 
 'C53 H76 N5 Sc' 
_chemical_formula_weight          828.14 
  
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' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            15 
_space_group_name_H-M_alt         'C 2/c' 
_space_group_name_Hall            '-C 2yc' 
  
_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+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' 
  
_cell_length_a                    23.2043(14) 
_cell_length_b                    14.7092(9) 
_cell_length_c                    18.2065(18) 
_cell_angle_alpha                 90 
_cell_angle_beta                  128.4100(10) 
_cell_angle_gamma                 90 
_cell_volume                      4869.3(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9916 
_cell_measurement_theta_min       2.24 
_cell_measurement_theta_max       27.49 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.130 
_exptl_crystal_F_000              1800 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.559 
_exptl_crystal_size_mid           0.409 
_exptl_crystal_size_min           0.317 
_exptl_absorpt_coefficient_mu     0.190 
_shelx_estimated_absorpt_T_min    0.901 
_shelx_estimated_absorpt_T_max    0.942 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.9150 
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details    'SADABS (Krause et al., 2015)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\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             50643 
_diffrn_reflns_av_unetI/netI      0.0152 
_diffrn_reflns_av_R_equivalents   0.0253 
_diffrn_reflns_limit_h_min        -30 
_diffrn_reflns_limit_h_max        30 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.285 
_diffrn_reflns_theta_max          27.524 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.998 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.998 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.998 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              5597 
_reflns_number_gt                 5056 
_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)+(0.0491P)²+6.2928P] 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          5597 
_refine_ls_number_parameters      277 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0491 
_refine_ls_R_factor_gt            0.0442 
_refine_ls_wR_factor_ref          0.1164 
_refine_ls_wR_factor_gt           0.1130 
_refine_ls_goodness_of_fit_ref    1.055 
_refine_ls_restrained_S_all       1.055 
_refine_ls_shift/su_max           0.000 
_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 0.500000 0.37512(2) 0.750000 0.02135(11) Uani 1 2 d S T P . . 
N1 N 0.500000 0.24207(11) 0.750000 0.0214(3) Uani 1 2 d S T P . . 
N2 N 0.52187(7) 0.09582(8) 0.71155(8) 0.0204(2) Uani 1 1 d . . . . . 
C1 C 0.500000 0.15531(13) 0.750000 0.0180(4) Uani 1 2 d S T P . . 
C2 C 0.51322(8) 0.00461(9) 0.72611(10) 0.0227(3) Uani 1 1 d . . . . . 
C3 C 0.52976(10) -0.07231(10) 0.68867(12) 0.0309(3) Uani 1 1 d . . . . . 
H3A H 0.512568 -0.129297 0.697023 0.046 Uiso 1 1 calc R U . . . 
H3B H 0.582948 -0.075743 0.722521 0.046 Uiso 1 1 calc R U . . . 
H3C H 0.504654 -0.062509 0.621820 0.046 Uiso 1 1 calc R U . . . 
C11 C 0.55504(8) 0.12342(9) 0.67033(10) 0.0199(3) Uani 1 1 d . . . . . 
C12 C 0.63167(8) 0.11565(9) 0.72364(10) 0.0233(3) Uani 1 1 d . . . . . 
C13 C 0.66286(8) 0.14077(10) 0.68154(11) 0.0261(3) Uani 1 1 d . . . . . 
H13 H 0.714561 0.135440 0.716255 0.031 Uiso 1 1 calc R U . . . 
C14 C 0.62040(8) 0.17354(10) 0.58982(11) 0.0243(3) Uani 1 1 d . . . . . 
C15 C 0.54489(8) 0.17946(10) 0.53946(10) 0.0230(3) Uani 1 1 d . . . . . 
H15 H 0.515572 0.201637 0.476948 0.028 Uiso 1 1 calc R U . . . 
C16 C 0.51049(8) 0.15387(9) 0.57771(10) 0.0213(3) Uani 1 1 d . . . . . 
C17 C 0.67850(8) 0.08139(11) 0.82443(10) 0.0290(3) Uani 1 1 d . . . . . 
H17 H 0.648253 0.035997 0.828048 0.035 Uiso 1 1 calc R U . . . 
C18 C 0.74845(11) 0.03277(14) 0.85468(13) 0.0467(5) Uani 1 1 d . . . . . 
H18A H 0.735767 -0.013856 0.808335 0.070 Uiso 1 1 calc R U . . . 
H18B H 0.772269 0.004074 0.915899 0.070 Uiso 1 1 calc R U . . . 
H18C H 0.782153 0.076935 0.859199 0.070 Uiso 1 1 calc R U . . . 
C19 C 0.69710(10) 0.15833(13) 0.89271(11) 0.0364(4) Uani 1 1 d . . . . . 
H19A H 0.651797 0.189586 0.871410 0.055 Uiso 1 1 calc R U . . . 
H19B H 0.730307 0.201643 0.895060 0.055 Uiso 1 1 calc R U . . . 
H19C H 0.721111 0.132999 0.955352 0.055 Uiso 1 1 calc R U . . . 
C20 C 0.65577(9) 0.20182(12) 0.54579(13) 0.0338(4) Uani 1 1 d . . . . . 
H20 H 0.615754 0.224662 0.481254 0.041 Uiso 1 1 calc R U . . . 
C21 C 0.70990(11) 0.27980(14) 0.60040(15) 0.0472(5) Uani 1 1 d . . . . . 
H21A H 0.684318 0.331240 0.602888 0.071 Uiso 1 1 calc R U . . . 
H21B H 0.730296 0.298664 0.569115 0.071 Uiso 1 1 calc R U . . . 
H21C H 0.749839 0.259550 0.664255 0.071 Uiso 1 1 calc R U . . . 
C22 C 0.69271(14) 0.12201(15) 0.53609(18) 0.0539(6) Uani 1 1 d . . . . . 
H22A H 0.656328 0.074137 0.498253 0.081 Uiso 1 1 calc R U . . . 
H22B H 0.732311 0.097994 0.598376 0.081 Uiso 1 1 calc R U . . . 
H22C H 0.713192 0.142678 0.505401 0.081 Uiso 1 1 calc R U . . . 
C23 C 0.42719(8) 0.15565(12) 0.51860(10) 0.0282(3) Uani 1 1 d . . . . . 
H23 H 0.414259 0.134471 0.558932 0.034 Uiso 1 1 calc R U . . . 
C24 C 0.39124(11) 0.08994(15) 0.43506(16) 0.0496(5) Uani 1 1 d . . . . . 
H24A H 0.339009 0.082859 0.405689 0.074 Uiso 1 1 calc R U . . . 
H24B H 0.415672 0.030654 0.457142 0.074 Uiso 1 1 calc R U . . . 
H24C H 0.396140 0.114461 0.389128 0.074 Uiso 1 1 calc R U . . . 
C25 C 0.39506(11) 0.24899(15) 0.48319(17) 0.0568(6) Uani 1 1 d . . . . . 
H25A H 0.417017 0.290712 0.536353 0.085 Uiso 1 1 calc R U . . . 
H25B H 0.341731 0.246489 0.448514 0.085 Uiso 1 1 calc R U . . . 
H25C H 0.405474 0.270624 0.441597 0.085 Uiso 1 1 calc R U . . . 
N1S N 0.58360(8) 0.42189(9) 0.71826(10) 0.0306(3) Uani 1 1 d . . . . . 
C1S C 0.65609(11) 0.37587(13) 0.77250(16) 0.0449(4) Uani 1 1 d . . . . . 
H1SA H 0.686535 0.404485 0.758686 0.067 Uiso 1 1 calc R U . . . 
H1SB H 0.649030 0.311480 0.755013 0.067 Uiso 1 1 calc R U . . . 
H1SC H 0.680613 0.381222 0.839659 0.067 Uiso 1 1 calc R U . . . 
C2S C 0.55020(12) 0.41429(13) 0.61824(13) 0.0411(4) Uani 1 1 d . . . . . 
H2SA H 0.584388 0.438209 0.608463 0.062 Uiso 1 1 calc R U . . . 
H2SB H 0.504367 0.449311 0.580587 0.062 Uiso 1 1 calc R U . . . 
H2SC H 0.539645 0.350302 0.599220 0.062 Uiso 1 1 calc R U . . . 
C3S C 0.59150(8) 0.51525(10) 0.75051(11) 0.0268(3) Uani 1 1 d . . . . . 
C4S C 0.58940(10) 0.58964(11) 0.70187(12) 0.0339(4) Uani 1 1 d . . . . . 
H4S H 0.585626 0.580477 0.647367 0.041 Uiso 1 1 calc R U . . . 
C5S C 0.59279(11) 0.67724(12) 0.73256(14) 0.0408(4) Uani 1 1 d . . . . . 
H5S H 0.591759 0.728075 0.699581 0.049 Uiso 1 1 calc R U . . . 
C6S C 0.59770(11) 0.69002(12) 0.81161(14) 0.0405(4) Uani 1 1 d . . . . . 
H6SA H 0.599241 0.749850 0.832429 0.049 Uiso 1 1 calc R U . . . 
C7S C 0.60034(9) 0.61615(11) 0.86015(12) 0.0339(4) Uani 1 1 d . . . . . 
H7S H 0.603371 0.626439 0.913971 0.041 Uiso 1 1 calc R U . . . 
C8S C 0.59873(8) 0.52626(10) 0.83306(11) 0.0273(3) Uani 1 1 d . . . . . 
C9S C 0.59655(9) 0.44738(11) 0.88105(11) 0.0327(4) Uani 1 1 d . . . . . 
H9SA H 0.585755 0.464935 0.923878 0.039 Uiso 1 1 calc R U . . . 
H9SB H 0.642359 0.411079 0.915393 0.039 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 1.9570(17) . ? 
Sc C9S 2.2804(16) 2_656 ? 
Sc C9S 2.2804(16) . ? 
Sc N1S 2.4420(14) . ? 
Sc N1S 2.4420(14) 2_656 ? 
Sc C8S 2.8588(15) 2_656 ? 
Sc C8S 2.8588(15) . ? 
N1 C1 1.276(3) . ? 
N2 C1 1.3982(16) . ? 
N2 C2 1.4060(17) . ? 
N2 C11 1.4275(17) . ? 
C2 C2 1.340(3) 2_656 ? 
C2 C3 1.4891(19) . ? 
C11 C16 1.3953(19) . ? 
C11 C12 1.404(2) . ? 
C12 C13 1.392(2) . ? 
C12 C17 1.525(2) . ? 
C13 C14 1.396(2) . ? 
C14 C15 1.387(2) . ? 
C14 C20 1.519(2) . ? 
C15 C16 1.3979(19) . ? 
C16 C23 1.520(2) . ? 
C17 C18 1.529(2) . ? 
C17 C19 1.532(2) . ? 
C20 C21 1.526(3) . ? 
C20 C22 1.527(3) . ? 
C23 C25 1.503(3) . ? 
C23 C24 1.539(2) . ? 
N1S C3S 1.4596(19) . ? 
N1S C2S 1.475(2) . ? 
N1S C1S 1.483(2) . ? 
C3S C4S 1.389(2) . ? 
C3S C8S 1.414(2) . ? 
C4S C5S 1.387(2) . ? 
C5S C6S 1.384(3) . ? 
C6S C7S 1.378(3) . ? 
C7S C8S 1.404(2) . ? 
C8S C9S 1.472(2) . ? 
  
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 C9S 117.79(4) . 2_656 ? 
N1 Sc C9S 117.79(4) . . ? 
C9S Sc C9S 124.43(9) 2_656 . ? 
N1 Sc N1S 106.36(3) . . ? 
C9S Sc N1S 91.70(6) 2_656 . ? 
C9S Sc N1S 73.01(6) . . ? 
N1 Sc N1S 106.36(3) . 2_656 ? 
C9S Sc N1S 73.01(5) 2_656 2_656 ? 
C9S Sc N1S 91.70(6) . 2_656 ? 
N1S Sc N1S 147.27(6) . 2_656 ? 
N1 Sc C8S 141.05(3) . 2_656 ? 
C9S Sc C8S 30.74(5) 2_656 2_656 ? 
C9S Sc C8S 97.73(6) . 2_656 ? 
N1S Sc C8S 98.57(5) . 2_656 ? 
N1S Sc C8S 54.04(4) 2_656 2_656 ? 
N1 Sc C8S 141.05(3) . . ? 
C9S Sc C8S 97.73(6) 2_656 . ? 
C9S Sc C8S 30.74(5) . . ? 
N1S Sc C8S 54.04(5) . . ? 
N1S Sc C8S 98.57(5) 2_656 . ? 
C8S Sc C8S 77.91(6) 2_656 . ? 
C1 N1 Sc 180.0 . . ? 
C1 N2 C2 111.34(11) . . ? 
C1 N2 C11 124.56(11) . . ? 
C2 N2 C11 123.87(11) . . ? 
N1 C1 N2 128.74(8) . 2_656 ? 
N1 C1 N2 128.74(8) . . ? 
N2 C1 N2 102.52(15) 2_656 . ? 
C2 C2 N2 107.40(7) 2_656 . ? 
C2 C2 C3 130.49(8) 2_656 . ? 
N2 C2 C3 122.08(12) . . ? 
C16 C11 C12 122.05(13) . . ? 
C16 C11 N2 119.34(12) . . ? 
C12 C11 N2 118.57(12) . . ? 
C13 C12 C11 117.79(13) . . ? 
C13 C12 C17 121.66(13) . . ? 
C11 C12 C17 120.55(13) . . ? 
C12 C13 C14 121.91(13) . . ? 
C15 C14 C13 118.40(13) . . ? 
C15 C14 C20 120.61(14) . . ? 
C13 C14 C20 120.99(14) . . ? 
C14 C15 C16 122.13(13) . . ? 
C11 C16 C15 117.70(13) . . ? 
C11 C16 C23 121.51(12) . . ? 
C15 C16 C23 120.74(13) . . ? 
C12 C17 C18 113.04(14) . . ? 
C12 C17 C19 111.30(13) . . ? 
C18 C17 C19 110.63(14) . . ? 
C14 C20 C21 110.97(14) . . ? 
C14 C20 C22 112.13(14) . . ? 
C21 C20 C22 111.04(16) . . ? 
C25 C23 C16 113.15(15) . . ? 
C25 C23 C24 109.27(16) . . ? 
C16 C23 C24 111.04(13) . . ? 
C3S N1S C2S 113.97(13) . . ? 
C3S N1S C1S 110.77(13) . . ? 
C2S N1S C1S 107.23(15) . . ? 
C3S N1S Sc 95.14(9) . . ? 
C2S N1S Sc 112.67(11) . . ? 
C1S N1S Sc 116.94(11) . . ? 
C4S C3S C8S 121.42(14) . . ? 
C4S C3S N1S 122.60(14) . . ? 
C8S C3S N1S 115.94(13) . . ? 
C5S C4S C3S 120.27(16) . . ? 
C6S C5S C4S 119.51(16) . . ? 
C7S C6S C5S 120.12(16) . . ? 
C6S C7S C8S 122.47(16) . . ? 
C7S C8S C3S 116.16(14) . . ? 
C7S C8S C9S 122.50(15) . . ? 
C3S C8S C9S 121.03(14) . . ? 
C7S C8S Sc 139.13(11) . . ? 
C3S C8S Sc 79.74(9) . . ? 
C9S C8S Sc 52.36(8) . . ? 
C8S C9S Sc 96.89(10) . . ? 
  
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 
C2 N2 C1 N1 -179.81(7) . . . . ? 
C11 N2 C1 N1 5.54(15) . . . . ? 
C2 N2 C1 N2 0.19(7) . . . 2_656 ? 
C11 N2 C1 N2 -174.46(15) . . . 2_656 ? 
C1 N2 C2 C2 -0.51(19) . . . 2_656 ? 
C11 N2 C2 C2 174.18(15) . . . 2_656 ? 
C1 N2 C2 C3 177.52(12) . . . . ? 
C11 N2 C2 C3 -7.8(2) . . . . ? 
C1 N2 C11 C16 -81.95(16) . . . . ? 
C2 N2 C11 C16 104.05(16) . . . . ? 
C1 N2 C11 C12 100.45(14) . . . . ? 
C2 N2 C11 C12 -73.54(18) . . . . ? 
C16 C11 C12 C13 0.9(2) . . . . ? 
N2 C11 C12 C13 178.45(12) . . . . ? 
C16 C11 C12 C17 -179.51(13) . . . . ? 
N2 C11 C12 C17 -2.0(2) . . . . ? 
C11 C12 C13 C14 0.6(2) . . . . ? 
C17 C12 C13 C14 -178.96(14) . . . . ? 
C12 C13 C14 C15 -1.1(2) . . . . ? 
C12 C13 C14 C20 179.11(14) . . . . ? 
C13 C14 C15 C16 0.1(2) . . . . ? 
C20 C14 C15 C16 179.87(14) . . . . ? 
C12 C11 C16 C15 -1.9(2) . . . . ? 
N2 C11 C16 C15 -179.38(12) . . . . ? 
C12 C11 C16 C23 175.62(13) . . . . ? 
N2 C11 C16 C23 -1.9(2) . . . . ? 
C14 C15 C16 C11 1.4(2) . . . . ? 
C14 C15 C16 C23 -176.15(14) . . . . ? 
C13 C12 C17 C18 -29.5(2) . . . . ? 
C11 C12 C17 C18 150.96(15) . . . . ? 
C13 C12 C17 C19 95.74(17) . . . . ? 
C11 C12 C17 C19 -83.81(17) . . . . ? 
C15 C14 C20 C21 119.17(17) . . . . ? 
C13 C14 C20 C21 -61.0(2) . . . . ? 
C15 C14 C20 C22 -116.01(18) . . . . ? 
C13 C14 C20 C22 63.8(2) . . . . ? 
C11 C16 C23 C25 121.00(17) . . . . ? 
C15 C16 C23 C25 -61.6(2) . . . . ? 
C11 C16 C23 C24 -115.70(17) . . . . ? 
C15 C16 C23 C24 61.7(2) . . . . ? 
C2S N1S C3S C4S -18.6(2) . . . . ? 
C1S N1S C3S C4S 102.39(18) . . . . ? 
Sc N1S C3S C4S -136.24(14) . . . . ? 
C2S N1S C3S C8S 159.06(14) . . . . ? 
C1S N1S C3S C8S -79.93(18) . . . . ? 
Sc N1S C3S C8S 41.45(14) . . . . ? 
C8S C3S C4S C5S -1.4(3) . . . . ? 
N1S C3S C4S C5S 176.15(16) . . . . ? 
C3S C4S C5S C6S -0.5(3) . . . . ? 
C4S C5S C6S C7S 1.0(3) . . . . ? 
C5S C6S C7S C8S 0.4(3) . . . . ? 
C6S C7S C8S C3S -2.2(2) . . . . ? 
C6S C7S C8S C9S -175.81(17) . . . . ? 
C6S C7S C8S Sc -107.5(2) . . . . ? 
C4S C3S C8S C7S 2.7(2) . . . . ? 
N1S C3S C8S C7S -175.02(14) . . . . ? 
C4S C3S C8S C9S 176.39(15) . . . . ? 
N1S C3S C8S C9S -1.3(2) . . . . ? 
C4S C3S C8S Sc 142.80(15) . . . . ? 
N1S C3S C8S Sc -34.91(12) . . . . ? 
C7S C8S C9S Sc 129.86(14) . . . . ? 
C3S C8S C9S Sc -43.42(16) . . . . ? 
  
_refine_diff_density_max    0.827 
_refine_diff_density_min   -0.356 
_refine_diff_density_rms    0.046 
  
  
  
