 
data_25
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C76 H70 N8 O14 Sc2' 
_chemical_formula_sum 
 'C76 H70 N8 O14 Sc2' 
_chemical_formula_weight          1409.32 
  
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       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/n' 
_space_group_name_Hall            '-P 2yn' 
  
_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+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    19.2167(4) 
_cell_length_b                    9.81529(14) 
_cell_length_c                    20.1952(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  114.102(2) 
_cell_angle_gamma                 90 
_cell_volume                      3477.08(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     4512 
_cell_measurement_theta_min       4.1120 
_cell_measurement_theta_max       72.0520 
  
_exptl_crystal_description        plates 
_exptl_crystal_colour             'Pale yellow' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.346 
_exptl_crystal_F_000              1472 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.333 
_exptl_crystal_size_mid           0.125 
_exptl_crystal_size_min           0.030 
_exptl_absorpt_coefficient_mu     2.273 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.688 
_exptl_absorpt_correction_T_max   0.932 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             11566 
_diffrn_reflns_av_unetI/netI      0.0371 
_diffrn_reflns_av_R_equivalents   0.0282 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          4.128 
_diffrn_reflns_theta_max          73.700 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.952 
_diffrn_measured_fraction_theta_full  0.987 
_diffrn_reflns_Laue_measured_fraction_max    0.952 
_diffrn_reflns_Laue_measured_fraction_full   0.987 
_diffrn_reflns_point_group_measured_fraction_max   0.952 
_diffrn_reflns_point_group_measured_fraction_full  0.987 
_reflns_number_total              6681 
_reflns_number_gt                 5252 
_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        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_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)+(0.0541P)²+0.7323P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_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          6681 
_refine_ls_number_parameters      462 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.0545 
_refine_ls_R_factor_gt            0.0399 
_refine_ls_wR_factor_ref          0.1145 
_refine_ls_wR_factor_gt           0.1013 
_refine_ls_goodness_of_fit_ref    1.024 
_refine_ls_restrained_S_all       1.025 
_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 
Sc1 Sc 0.43838(2) 0.55009(4) 0.53101(2) 0.03500(11) Uani 1 1 d . . . . . 
N1 N 0.24652(13) 0.9180(2) 0.52618(11) 0.0584(5) Uani 1 1 d . . . . . 
N2 N 0.32342(12) 0.8877(2) 0.56434(10) 0.0483(5) Uani 1 1 d . . . . . 
C3 C 0.34815(13) 0.7928(2) 0.53098(12) 0.0429(5) Uani 1 1 d . . . . . 
O3 O 0.41625(9) 0.74558(16) 0.55844(8) 0.0446(3) Uani 1 1 d . . . . . 
C4 C 0.28493(13) 0.7614(2) 0.46476(11) 0.0446(5) Uani 1 1 d . . . . . 
C5 C 0.22505(15) 0.8438(3) 0.46719(13) 0.0553(6) Uani 1 1 d . . . . . 
H5A H 0.174868 0.844864 0.430018 0.066 Uiso 1 1 calc R U . . . 
C6 C 0.36523(15) 0.9344(2) 0.63828(13) 0.0512(6) Uani 1 1 d . . . . . 
H6A H 0.338124 1.012913 0.647564 0.061 Uiso 1 1 calc R U . . . 
H6B H 0.416359 0.965991 0.644160 0.061 Uiso 1 1 calc R U . . . 
C7 C 0.37412(13) 0.8239(2) 0.69348(12) 0.0452(5) Uani 1 1 d . . . . . 
C8 C 0.31592(14) 0.7325(3) 0.68437(13) 0.0514(6) Uani 1 1 d . . . . . 
H8A H 0.270147 0.737459 0.641555 0.062 Uiso 1 1 calc R U . . . 
C9 C 0.32252(14) 0.6342(2) 0.73588(13) 0.0514(5) Uani 1 1 d . . . . . 
H9A H 0.281423 0.573785 0.728652 0.062 Uiso 1 1 calc R U . . . 
C10 C 0.38955(14) 0.6247(2) 0.79803(12) 0.0476(5) Uani 1 1 d . . . . . 
C11 C 0.44941(14) 0.7117(3) 0.80677(13) 0.0538(6) Uani 1 1 d . . . . . 
H11A H 0.496209 0.703481 0.848282 0.065 Uiso 1 1 calc R U . . . 
C12 C 0.44137(14) 0.8103(3) 0.75545(13) 0.0506(5) Uani 1 1 d . . . . . 
H12A H 0.482662 0.870244 0.762609 0.061 Uiso 1 1 calc R U . . . 
O13 O 0.40160(11) 0.5325(2) 0.85263(9) 0.0616(5) Uani 1 1 d . . . . . 
C14 C 0.33710(17) 0.4547(3) 0.84839(16) 0.0637(7) Uani 1 1 d . . . . . 
H14A H 0.349627 0.405534 0.894062 0.096 Uiso 1 1 calc R U . . . 
H14B H 0.323424 0.389348 0.808385 0.096 Uiso 1 1 calc R U . . . 
H14C H 0.293989 0.515961 0.839831 0.096 Uiso 1 1 calc R U . . . 
C15 C 0.28787(12) 0.6633(2) 0.41509(11) 0.0411(5) Uani 1 1 d . . . . . 
O15 O 0.34565(8) 0.58803(15) 0.42945(7) 0.0406(3) Uani 1 1 d . . . . . 
C16 C 0.22210(12) 0.6396(2) 0.34403(11) 0.0417(5) Uani 1 1 d . . . . . 
C17 C 0.20602(15) 0.5085(3) 0.31819(14) 0.0542(6) Uani 1 1 d . . . . . 
H17A H 0.236744 0.435359 0.345572 0.065 Uiso 1 1 calc R U . . . 
C18 C 0.14538(16) 0.4821(3) 0.25255(15) 0.0632(7) Uani 1 1 d . . . . . 
H18A H 0.133455 0.391024 0.235799 0.076 Uiso 1 1 calc R U . . . 
C19 C 0.10230(13) 0.5891(3) 0.21154(14) 0.0557(6) Uani 1 1 d . . . . . 
H19A H 0.061041 0.571695 0.166236 0.067 Uiso 1 1 calc R U . . . 
C20 C 0.11912(14) 0.7201(3) 0.23623(13) 0.0548(6) Uani 1 1 d . . . . . 
H20A H 0.090016 0.793431 0.207522 0.066 Uiso 1 1 calc R U . . . 
C21 C 0.17846(14) 0.7464(3) 0.30298(13) 0.0509(6) Uani 1 1 d . . . . . 
H21A H 0.189098 0.837244 0.320444 0.061 Uiso 1 1 calc R U . . . 
N31 N 0.33304(11) 0.2583(2) 0.69026(10) 0.0474(4) Uani 1 1 d . . . . . 
N32 N 0.30879(10) 0.31963(19) 0.62251(10) 0.0428(4) Uani 1 1 d . . . . . 
C33 C 0.36423(12) 0.3914(2) 0.61402(11) 0.0376(4) Uani 1 1 d . . . . . 
O33 O 0.35423(8) 0.45247(16) 0.55470(7) 0.0419(3) Uani 1 1 d . . . . . 
C34 C 0.43012(12) 0.3771(2) 0.68016(11) 0.0380(4) Uani 1 1 d . . . . . 
C35 C 0.40502(13) 0.2923(2) 0.72354(12) 0.0438(5) Uani 1 1 d . . . . . 
H35A H 0.436982 0.263643 0.771298 0.053 Uiso 1 1 calc R U . . . 
C36 C 0.23094(13) 0.3017(3) 0.56842(13) 0.0486(5) Uani 1 1 d . . . . . 
H36A H 0.210919 0.214025 0.577482 0.058 Uiso 1 1 calc R U . . . 
H36B H 0.231669 0.296712 0.519751 0.058 Uiso 1 1 calc R U . . . 
C37 C 0.17788(13) 0.4143(2) 0.56861(12) 0.0463(5) Uani 1 1 d . . . . . 
C38 C 0.14495(15) 0.4991(3) 0.50963(14) 0.0588(6) Uani 1 1 d . . . . . 
H38A H 0.156826 0.487430 0.468700 0.071 Uiso 1 1 calc R U . . . 
C39 C 0.09417(16) 0.6022(3) 0.50892(15) 0.0618(7) Uani 1 1 d . . . . . 
H39A H 0.071395 0.659180 0.467593 0.074 Uiso 1 1 calc R U . . . 
C40 C 0.07756(14) 0.6204(3) 0.56836(14) 0.0528(6) Uani 1 1 d . . . . . 
C41 C 0.11005(15) 0.5370(3) 0.62793(14) 0.0544(6) Uani 1 1 d . . . . . 
H41A H 0.098629 0.549772 0.669048 0.065 Uiso 1 1 calc R U . . . 
C42 C 0.15932(14) 0.4345(3) 0.62782(13) 0.0501(5) Uani 1 1 d . . . . . 
H42A H 0.180981 0.376623 0.668906 0.060 Uiso 1 1 calc R U . . . 
O43 O 0.02890(11) 0.7186(2) 0.57360(11) 0.0643(5) Uani 1 1 d . . . . . 
C44 C -0.00702(17) 0.8045(3) 0.51212(17) 0.0704(8) Uani 1 1 d . . . . . 
H44A H -0.037236 0.874037 0.523286 0.106 Uiso 1 1 calc R U . . . 
H44B H -0.040490 0.749740 0.470815 0.106 Uiso 1 1 calc R U . . . 
H44C H 0.031935 0.848867 0.499964 0.106 Uiso 1 1 calc R U . . . 
C45 C 0.50060(12) 0.4341(2) 0.69002(10) 0.0363(4) Uani 1 1 d . . . . . 
O45 O 0.50815(8) 0.50252(15) 0.64007(7) 0.0401(3) Uani 1 1 d . . . . . 
C46 C 0.57125(12) 0.4098(2) 0.75649(11) 0.0382(4) Uani 1 1 d . . . . . 
C47 C 0.63976(12) 0.3986(2) 0.74902(12) 0.0430(5) Uani 1 1 d . . . . . 
H47A H 0.640517 0.409658 0.702582 0.052 Uiso 1 1 calc R U . . . 
C48 C 0.70679(13) 0.3717(3) 0.80849(13) 0.0506(5) Uani 1 1 d . . . . . 
H48A H 0.753289 0.362975 0.802821 0.061 Uiso 1 1 calc R U . . . 
C49 C 0.70601(14) 0.3575(3) 0.87596(13) 0.0537(6) Uani 1 1 d . . . . . 
H49A H 0.752024 0.338389 0.916841 0.064 Uiso 1 1 calc R U . . . 
C50 C 0.63861(14) 0.3709(3) 0.88448(12) 0.0532(6) Uani 1 1 d . . . . . 
H50A H 0.638712 0.362609 0.931390 0.064 Uiso 1 1 calc R U . . . 
C51 C 0.57099(13) 0.3963(2) 0.82528(11) 0.0441(5) Uani 1 1 d . . . . . 
H51A H 0.524658 0.404449 0.831310 0.053 Uiso 1 1 calc R U . . . 
O60 O 0.52846(8) 0.62026(14) 0.50921(7) 0.0365(3) Uani 1 1 d D . . . . 
C61 C 0.5604(4) 0.7534(4) 0.5198(4) 0.0527(12) Uani 0.785(16) 1 d D U P A 1 
H61A H 0.615182 0.746907 0.529588 0.063 Uiso 0.785(16) 1 calc R U P A 1 
H61B H 0.556447 0.795225 0.562729 0.063 Uiso 0.785(16) 1 calc R U P A 1 
C62 C 0.5206(6) 0.8431(3) 0.4545(4) 0.077(2) Uani 0.785(16) 1 d D U P A 1 
H62A H 0.544073 0.933737 0.463713 0.116 Uiso 0.785(16) 1 calc R U P A 1 
H62B H 0.525262 0.802842 0.412071 0.116 Uiso 0.785(16) 1 calc R U P A 1 
H62C H 0.466559 0.851134 0.445195 0.116 Uiso 0.785(16) 1 calc R U P A 1 
C61' C 0.5781(12) 0.7331(17) 0.5415(11) 0.059(5) Uiso 0.215(16) 1 d D U P A 2 
H61C H 0.631973 0.703258 0.559944 0.071 Uiso 0.215(16) 1 calc R U P A 2 
H61D H 0.568523 0.769370 0.582736 0.071 Uiso 0.215(16) 1 calc R U P A 2 
C62' C 0.5631(12) 0.8420(14) 0.4846(11) 0.063(4) Uiso 0.215(16) 1 d D U P A 2 
H62D H 0.596668 0.920030 0.505867 0.095 Uiso 0.215(16) 1 calc R U P A 2 
H62E H 0.573046 0.805464 0.444171 0.095 Uiso 0.215(16) 1 calc R U P A 2 
H62F H 0.509804 0.871358 0.466887 0.095 Uiso 0.215(16) 1 calc R U P A 2 
  
  
_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 
Sc1 O60 2.0698(14) 3_666 ? 
Sc1 O60 2.0705(14) . ? 
Sc1 O3 2.0885(15) . ? 
Sc1 O33 2.0960(15) . ? 
Sc1 O45 2.1106(14) . ? 
Sc1 O15 2.1297(14) . ? 
Sc1 Sc1 3.2508(7) 3_666 ? 
N1 C5 1.311(3) . ? 
N1 N2 1.391(3) . ? 
N2 C3 1.345(3) . ? 
N2 C6 1.451(3) . ? 
C3 O3 1.281(3) . ? 
C3 C4 1.426(3) . ? 
C4 C15 1.408(3) . ? 
C4 C5 1.423(3) . ? 
C6 C7 1.514(3) . ? 
C7 C8 1.386(3) . ? 
C7 C12 1.390(3) . ? 
C8 C9 1.387(4) . ? 
C9 C10 1.387(3) . ? 
C10 O13 1.371(3) . ? 
C10 C11 1.385(4) . ? 
C11 C12 1.380(4) . ? 
O13 C14 1.428(3) . ? 
C15 O15 1.265(3) . ? 
C15 C16 1.493(3) . ? 
C16 C17 1.376(4) . ? 
C16 C21 1.386(3) . ? 
C17 C18 1.386(4) . ? 
C18 C19 1.384(4) . ? 
C19 C20 1.369(4) . ? 
C20 C21 1.389(3) . ? 
N31 C35 1.310(3) . ? 
N31 N32 1.390(3) . ? 
N32 C33 1.345(3) . ? 
N32 C36 1.459(3) . ? 
C33 O33 1.282(2) . ? 
C33 C34 1.423(3) . ? 
C34 C45 1.403(3) . ? 
C34 C35 1.428(3) . ? 
C36 C37 1.505(3) . ? 
C37 C38 1.377(4) . ? 
C37 C42 1.394(3) . ? 
C38 C39 1.402(4) . ? 
C39 C40 1.374(4) . ? 
C40 C41 1.377(4) . ? 
C40 O43 1.377(3) . ? 
C41 C42 1.382(4) . ? 
O43 C44 1.424(3) . ? 
C45 O45 1.268(2) . ? 
C45 C46 1.488(3) . ? 
C46 C47 1.389(3) . ? 
C46 C51 1.398(3) . ? 
C47 C48 1.381(3) . ? 
C48 C49 1.376(3) . ? 
C49 C50 1.381(3) . ? 
C50 C51 1.383(3) . ? 
O60 C61 1.422(4) . ? 
O60 C61' 1.433(15) . ? 
C61 C62 1.510(6) . ? 
C61' C62' 1.508(15) . ? 
  
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 
O60 Sc1 O60 76.53(6) 3_666 . ? 
O60 Sc1 O3 167.13(6) 3_666 . ? 
O60 Sc1 O3 91.67(6) . . ? 
O60 Sc1 O33 96.32(6) 3_666 . ? 
O60 Sc1 O33 172.08(6) . . ? 
O3 Sc1 O33 95.73(6) . . ? 
O60 Sc1 O45 93.71(6) 3_666 . ? 
O60 Sc1 O45 93.75(6) . . ? 
O3 Sc1 O45 92.17(6) . . ? 
O33 Sc1 O45 83.18(6) . . ? 
O60 Sc1 O15 91.95(6) 3_666 . ? 
O60 Sc1 O15 100.40(6) . . ? 
O3 Sc1 O15 85.06(6) . . ? 
O33 Sc1 O15 83.08(6) . . ? 
O45 Sc1 O15 165.64(6) . . ? 
O60 Sc1 Sc1 38.27(4) 3_666 3_666 ? 
O60 Sc1 Sc1 38.26(4) . 3_666 ? 
O3 Sc1 Sc1 129.74(5) . 3_666 ? 
O33 Sc1 Sc1 134.51(5) . 3_666 ? 
O45 Sc1 Sc1 94.75(4) . 3_666 ? 
O15 Sc1 Sc1 97.85(4) . 3_666 ? 
C5 N1 N2 104.68(19) . . ? 
C3 N2 N1 112.54(19) . . ? 
C3 N2 C6 125.0(2) . . ? 
N1 N2 C6 121.26(19) . . ? 
O3 C3 N2 122.8(2) . . ? 
O3 C3 C4 131.0(2) . . ? 
N2 C3 C4 106.22(19) . . ? 
C3 O3 Sc1 120.00(14) . . ? 
C15 C4 C5 132.9(2) . . ? 
C15 C4 C3 123.3(2) . . ? 
C5 C4 C3 103.7(2) . . ? 
N1 C5 C4 112.8(2) . . ? 
N2 C6 C7 112.3(2) . . ? 
C8 C7 C12 117.4(2) . . ? 
C8 C7 C6 121.6(2) . . ? 
C12 C7 C6 121.0(2) . . ? 
C7 C8 C9 122.0(2) . . ? 
C8 C9 C10 119.5(2) . . ? 
O13 C10 C11 116.5(2) . . ? 
O13 C10 C9 124.2(2) . . ? 
C11 C10 C9 119.3(2) . . ? 
C12 C11 C10 120.3(2) . . ? 
C11 C12 C7 121.4(2) . . ? 
C10 O13 C14 116.6(2) . . ? 
O15 C15 C4 121.5(2) . . ? 
O15 C15 C16 116.64(19) . . ? 
C4 C15 C16 121.79(19) . . ? 
C15 O15 Sc1 129.34(13) . . ? 
C17 C16 C21 119.6(2) . . ? 
C17 C16 C15 118.8(2) . . ? 
C21 C16 C15 121.6(2) . . ? 
C16 C17 C18 120.6(2) . . ? 
C19 C18 C17 119.6(3) . . ? 
C20 C19 C18 120.0(2) . . ? 
C19 C20 C21 120.4(2) . . ? 
C16 C21 C20 119.7(2) . . ? 
C35 N31 N32 104.72(17) . . ? 
C33 N32 N31 112.82(17) . . ? 
C33 N32 C36 126.23(19) . . ? 
N31 N32 C36 120.94(18) . . ? 
O33 C33 N32 122.66(19) . . ? 
O33 C33 C34 131.27(19) . . ? 
N32 C33 C34 106.02(18) . . ? 
C33 O33 Sc1 126.29(13) . . ? 
C45 C34 C33 122.09(19) . . ? 
C45 C34 C35 134.0(2) . . ? 
C33 C34 C35 103.85(18) . . ? 
N31 C35 C34 112.58(19) . . ? 
N32 C36 C37 113.49(19) . . ? 
C38 C37 C42 117.9(2) . . ? 
C38 C37 C36 120.9(2) . . ? 
C42 C37 C36 121.1(2) . . ? 
C37 C38 C39 121.1(2) . . ? 
C40 C39 C38 119.6(2) . . ? 
C39 C40 C41 120.1(2) . . ? 
C39 C40 O43 124.4(2) . . ? 
C41 C40 O43 115.4(2) . . ? 
C40 C41 C42 119.9(2) . . ? 
C41 C42 C37 121.3(2) . . ? 
C40 O43 C44 116.7(2) . . ? 
O45 C45 C34 121.05(18) . . ? 
O45 C45 C46 116.35(18) . . ? 
C34 C45 C46 122.45(18) . . ? 
C45 O45 Sc1 135.78(14) . . ? 
C47 C46 C51 119.25(19) . . ? 
C47 C46 C45 118.08(18) . . ? 
C51 C46 C45 122.67(19) . . ? 
C48 C47 C46 120.6(2) . . ? 
C49 C48 C47 119.8(2) . . ? 
C48 C49 C50 120.3(2) . . ? 
C49 C50 C51 120.5(2) . . ? 
C50 C51 C46 119.5(2) . . ? 
C61 O60 Sc1 128.1(2) . 3_666 ? 
C61 O60 Sc1 128.4(2) . . ? 
C61' O60 Sc1 128.3(10) . . ? 
Sc1 O60 Sc1 103.47(6) 3_666 . ? 
O60 C61 C62 111.8(3) . . ? 
O60 C61' C62' 108.4(11) . . ? 
  
_refine_diff_density_max    0.329 
_refine_diff_density_min   -0.214 
_refine_diff_density_rms    0.044 
  
  
  
#===END

