 
data_24
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C36 H35 N6 O10 Sc' 
_chemical_formula_sum 
 'C36 H35 N6 O10 Sc' 
_chemical_formula_weight          756.66 
  
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                    11.921(3) 
_cell_length_b                    12.991(2) 
_cell_length_c                    13.445(3) 
_cell_angle_alpha                 89.814(15) 
_cell_angle_beta                  70.778(19) 
_cell_angle_gamma                 66.000(19) 
_cell_volume                      1775.3(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     963 
_cell_measurement_theta_min       4.3650 
_cell_measurement_theta_max       65.4190 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.416 
_exptl_crystal_F_000              788 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.301 
_exptl_crystal_size_mid           0.050 
_exptl_crystal_size_min           0.026 
_exptl_absorpt_coefficient_mu     2.347 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.723 
_exptl_absorpt_correction_T_max   0.948 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
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             11703 
_diffrn_reflns_av_unetI/netI      0.1507 
_diffrn_reflns_av_R_equivalents   0.1338 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.522 
_diffrn_reflns_theta_max          73.692 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.949 
_diffrn_measured_fraction_theta_full  0.984 
_diffrn_reflns_Laue_measured_fraction_max    0.949 
_diffrn_reflns_Laue_measured_fraction_full   0.984 
_diffrn_reflns_point_group_measured_fraction_max   0.949 
_diffrn_reflns_point_group_measured_fraction_full  0.984 
_reflns_number_total              6802 
_reflns_number_gt                 3141 
_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)+(0.1481P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6802 
_refine_ls_number_parameters      489 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.1903 
_refine_ls_R_factor_gt            0.1035 
_refine_ls_wR_factor_ref          0.3325 
_refine_ls_wR_factor_gt           0.2542 
_refine_ls_goodness_of_fit_ref    1.013 
_refine_ls_restrained_S_all       1.012 
_refine_ls_shift/su_max           0.007 
_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 0.35898(15) 0.31059(11) 0.20618(11) 0.0555(5) Uani 1 1 d . . . . . 
N1 N 0.3612(8) -0.0968(6) 0.2032(6) 0.077(2) Uani 1 1 d . . . . . 
N2 N 0.3285(7) -0.0015(5) 0.1506(5) 0.0648(18) Uani 1 1 d . . . . . 
C3 C 0.3620(8) 0.0771(6) 0.1854(6) 0.062(2) Uani 1 1 d . . . . . 
O3 O 0.3415(6) 0.1734(4) 0.1478(4) 0.0654(15) Uani 1 1 d . . . . . 
C4 C 0.4175(8) 0.0342(7) 0.2613(6) 0.063(2) Uani 1 1 d . . . . . 
C5 C 0.4117(9) -0.0736(7) 0.2689(7) 0.072(2) Uani 1 1 d . . . . . 
H5A H 0.441067 -0.123008 0.316264 0.086 Uiso 1 1 calc R U . . . 
C6 C 0.2786(8) 0.0000(7) 0.0714(7) 0.065(2) Uani 1 1 d . . . . . 
C7 C 0.2043(9) -0.0608(7) 0.0734(8) 0.078(3) Uani 1 1 d . . . . . 
H7A H 0.185705 -0.100622 0.131493 0.093 Uiso 1 1 calc R U . . . 
C8 C 0.1577(10) -0.0640(8) -0.0066(9) 0.085(3) Uani 1 1 d . . . . . 
H8A H 0.109531 -0.107338 -0.004805 0.102 Uiso 1 1 calc R U . . . 
C9 C 0.1813(11) -0.0036(9) -0.0902(9) 0.090(3) Uani 1 1 d . . . . . 
H9A H 0.147588 -0.003305 -0.145204 0.108 Uiso 1 1 calc R U . . . 
C10 C 0.2551(10) 0.0562(9) -0.0919(8) 0.082(3) Uani 1 1 d . . . . . 
H10A H 0.272380 0.097247 -0.149127 0.098 Uiso 1 1 calc R U . . . 
C11 C 0.3030(9) 0.0574(8) -0.0139(7) 0.072(2) Uani 1 1 d . . . . . 
H11A H 0.354216 0.098428 -0.017843 0.087 Uiso 1 1 calc R U . . . 
C12 C 0.4802(9) 0.0838(7) 0.3025(6) 0.065(2) Uani 1 1 d . . . . . 
O12 O 0.4783(5) 0.1806(4) 0.2840(4) 0.0618(14) Uani 1 1 d . . . . . 
O13 O 0.5473(6) 0.0221(5) 0.3600(5) 0.0738(16) Uani 1 1 d . . . . . 
C14 C 0.6275(11) 0.0616(9) 0.3953(9) 0.087(3) Uani 1 1 d . . . . . 
H14A H 0.573584 0.115608 0.462657 0.104 Uiso 1 1 calc R U . . . 
H14B H 0.666937 0.100697 0.340806 0.104 Uiso 1 1 calc R U . . . 
C15 C 0.7322(11) -0.0412(10) 0.4115(9) 0.105(4) Uani 1 1 d . . . . . 
H15A H 0.789174 -0.090843 0.343089 0.157 Uiso 1 1 calc R U . . . 
H15B H 0.691728 -0.082531 0.461011 0.157 Uiso 1 1 calc R U . . . 
H15C H 0.784625 -0.017962 0.441272 0.157 Uiso 1 1 calc R U . . . 
N21 N 0.7380(6) 0.3874(5) -0.0832(4) 0.0545(16) Uani 1 1 d . . . . . 
N22 N 0.7070(6) 0.3574(5) 0.0184(5) 0.0544(16) Uani 1 1 d . . . . . 
C23 C 0.5942(8) 0.3406(6) 0.0443(6) 0.058(2) Uani 1 1 d . . . . . 
O23 O 0.5436(5) 0.3113(4) 0.1343(4) 0.0580(13) Uani 1 1 d . . . . . 
C24 C 0.5548(7) 0.3588(6) -0.0423(6) 0.0524(18) Uani 1 1 d . . . . . 
C25 C 0.6479(8) 0.3889(6) -0.1185(5) 0.056(2) Uani 1 1 d . . . . . 
H25A H 0.644660 0.407516 -0.186234 0.067 Uiso 1 1 calc R U . . . 
C26 C 0.7925(8) 0.3392(6) 0.0741(6) 0.058(2) Uani 1 1 d . . . . . 
C27 C 0.9171(9) 0.3374(8) 0.0228(7) 0.069(2) Uani 1 1 d . . . . . 
H27A H 0.942517 0.350362 -0.049132 0.083 Uiso 1 1 calc R U . . . 
C28 C 1.0013(10) 0.3171(9) 0.0767(7) 0.079(3) Uani 1 1 d . . . . . 
H28A H 1.086236 0.313559 0.040366 0.095 Uiso 1 1 calc R U . . . 
C29 C 0.9675(9) 0.3019(8) 0.1808(7) 0.076(2) Uani 1 1 d . . . . . 
H29A H 1.026588 0.290386 0.217368 0.091 Uiso 1 1 calc R U . . . 
C30 C 0.8447(10) 0.3035(8) 0.2326(7) 0.075(2) Uani 1 1 d . . . . . 
H30A H 0.820654 0.290439 0.304572 0.090 Uiso 1 1 calc R U . . . 
C31 C 0.7597(9) 0.3233(7) 0.1816(6) 0.067(2) Uani 1 1 d . . . . . 
H31A H 0.675132 0.326675 0.219302 0.081 Uiso 1 1 calc R U . . . 
C32 C 0.4396(8) 0.3505(6) -0.0439(5) 0.0544(19) Uani 1 1 d . . . . . 
O32 O 0.3656(5) 0.3313(4) 0.0385(4) 0.0611(14) Uani 1 1 d . . . . . 
O33 O 0.4108(5) 0.3647(5) -0.1302(4) 0.0612(14) Uani 1 1 d . . . . . 
C34 C 0.2932(9) 0.3536(8) -0.1253(7) 0.070(2) Uani 1 1 d . . . . . 
H34A H 0.215521 0.411739 -0.068521 0.084 Uiso 1 1 calc R U . . . 
H34B H 0.300751 0.277233 -0.108685 0.084 Uiso 1 1 calc R U . . . 
C35 C 0.2778(11) 0.3690(9) -0.2276(8) 0.084(3) Uani 1 1 d . . . . . 
H35A H 0.358315 0.315537 -0.284093 0.126 Uiso 1 1 calc R U . . . 
H35B H 0.261432 0.447275 -0.240163 0.126 Uiso 1 1 calc R U . . . 
H35C H 0.203399 0.354475 -0.227859 0.126 Uiso 1 1 calc R U . . . 
N41 N 0.0479(6) 0.4195(5) 0.6179(5) 0.0595(16) Uani 1 1 d . . . . . 
N42 N 0.0747(6) 0.3490(5) 0.5273(4) 0.0533(15) Uani 1 1 d . . . . . 
C43 C 0.1694(7) 0.3600(6) 0.4418(5) 0.0512(18) Uani 1 1 d . . . . . 
O43 O 0.2108(5) 0.3073(4) 0.3479(4) 0.0593(14) Uani 1 1 d . . . . . 
C44 C 0.2058(7) 0.4364(6) 0.4811(5) 0.0518(17) Uani 1 1 d . . . . . 
C45 C 0.1256(7) 0.4716(7) 0.5879(6) 0.0582(19) Uani 1 1 d . . . . . 
H45A H 0.126537 0.526563 0.633743 0.070 Uiso 1 1 calc R U . . . 
C46 C 0.0090(7) 0.2778(6) 0.5343(6) 0.0539(18) Uani 1 1 d . . . . . 
C47 C -0.0683(8) 0.2683(7) 0.6322(6) 0.065(2) Uani 1 1 d . . . . . 
H47A H -0.077636 0.309204 0.695122 0.079 Uiso 1 1 calc R U . . . 
C48 C -0.1329(9) 0.1984(7) 0.6390(7) 0.077(3) Uani 1 1 d . . . . . 
H48A H -0.187463 0.193256 0.706831 0.092 Uiso 1 1 calc R U . . . 
C49 C -0.1193(9) 0.1386(7) 0.5518(7) 0.076(3) Uani 1 1 d . . . . . 
H49A H -0.162744 0.090476 0.557422 0.091 Uiso 1 1 calc R U . . . 
C50 C -0.0412(8) 0.1476(7) 0.4533(7) 0.069(2) Uani 1 1 d . . . . . 
H50A H -0.032044 0.105691 0.391070 0.083 Uiso 1 1 calc R U . . . 
C51 C 0.0234(8) 0.2157(7) 0.4436(6) 0.063(2) Uani 1 1 d . . . . . 
H51A H 0.077431 0.220308 0.375360 0.075 Uiso 1 1 calc R U . . . 
C52 C 0.3009(7) 0.4718(6) 0.4163(5) 0.0531(18) Uani 1 1 d . . . . . 
O52 O 0.3622(5) 0.4358(4) 0.3181(4) 0.0618(14) Uani 1 1 d . . . . . 
O53 O 0.3220(5) 0.5463(4) 0.4657(4) 0.0609(14) Uani 1 1 d . . . . . 
C54 C 0.4160(9) 0.5871(7) 0.4039(7) 0.071(2) Uani 1 1 d . . . . . 
H54A H 0.387691 0.626460 0.347282 0.085 Uiso 1 1 calc R U . . . 
H54B H 0.503620 0.522466 0.369869 0.085 Uiso 1 1 calc R U . . . 
C55 C 0.4223(9) 0.6671(7) 0.4777(7) 0.074(2) Uani 1 1 d . . . . . 
H55A H 0.488814 0.693195 0.438792 0.111 Uiso 1 1 calc R U . . . 
H55B H 0.446024 0.628367 0.535348 0.111 Uiso 1 1 calc R U . . . 
H55C H 0.336334 0.732845 0.507797 0.111 Uiso 1 1 calc R U . . . 
O60 O 0.1857(3) 0.4616(3) 0.2092(2) 0.0617(15) Uani 1 1 d D . . . . 
H60A H 0.1041(5) 0.5062(12) 0.2549(7) 0.048(19) Uiso 1 1 d D . . . . 
H60B H 0.200(2) 0.4986(4) 0.1530(3) 0.17(6) Uiso 1 1 d D . . . . 
  
  
_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 O3 2.062(5) . ? 
Sc1 O23 2.096(5) . ? 
Sc1 O43 2.144(4) . ? 
Sc1 O60 2.183(4) . ? 
Sc1 O12 2.232(6) . ? 
Sc1 O52 2.239(5) . ? 
Sc1 O32 2.249(5) . ? 
N1 C5 1.317(12) . ? 
N1 N2 1.402(9) . ? 
N2 C3 1.372(10) . ? 
N2 C6 1.378(11) . ? 
C3 O3 1.307(9) . ? 
C3 C4 1.389(12) . ? 
C4 C12 1.397(12) . ? 
C4 C5 1.431(11) . ? 
C6 C11 1.381(12) . ? 
C6 C7 1.401(11) . ? 
C7 C8 1.371(13) . ? 
C8 C9 1.386(14) . ? 
C9 C10 1.386(13) . ? 
C10 C11 1.351(13) . ? 
C12 O12 1.274(9) . ? 
C12 O13 1.326(10) . ? 
O13 C14 1.451(11) . ? 
C14 C15 1.487(14) . ? 
N21 C25 1.304(10) . ? 
N21 N22 1.391(8) . ? 
N22 C23 1.382(9) . ? 
N22 C26 1.399(10) . ? 
C23 O23 1.295(8) . ? 
C23 C24 1.379(11) . ? 
C24 C25 1.427(9) . ? 
C24 C32 1.427(11) . ? 
C26 C31 1.406(10) . ? 
C26 C27 1.408(11) . ? 
C27 C28 1.366(12) . ? 
C28 C29 1.361(12) . ? 
C29 C30 1.390(12) . ? 
C30 C31 1.344(12) . ? 
C32 O32 1.265(8) . ? 
C32 O33 1.307(9) . ? 
O33 C34 1.447(9) . ? 
C34 C35 1.450(11) . ? 
N41 C45 1.320(9) . ? 
N41 N42 1.392(8) . ? 
N42 C43 1.376(8) . ? 
N42 C46 1.421(8) . ? 
C43 O43 1.275(8) . ? 
C43 C44 1.400(10) . ? 
C44 C45 1.389(10) . ? 
C44 C52 1.424(9) . ? 
C46 C47 1.375(10) . ? 
C46 C51 1.387(11) . ? 
C47 C48 1.396(11) . ? 
C48 C49 1.335(12) . ? 
C49 C50 1.382(11) . ? 
C50 C51 1.371(11) . ? 
C52 O52 1.259(8) . ? 
C52 O53 1.325(9) . ? 
O53 C54 1.447(8) . ? 
C54 C55 1.480(11) . ? 
  
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 
O3 Sc1 O23 114.7(2) . . ? 
O3 Sc1 O43 82.9(2) . . ? 
O23 Sc1 O43 148.5(2) . . ? 
O3 Sc1 O60 106.0(2) . . ? 
O23 Sc1 O60 117.86(18) . . ? 
O43 Sc1 O60 78.15(17) . . ? 
O3 Sc1 O12 83.0(2) . . ? 
O23 Sc1 O12 78.8(2) . . ? 
O43 Sc1 O12 77.8(2) . . ? 
O60 Sc1 O12 152.96(16) . . ? 
O3 Sc1 O52 161.5(2) . . ? 
O23 Sc1 O52 75.52(19) . . ? 
O43 Sc1 O52 81.39(18) . . ? 
O60 Sc1 O52 80.28(19) . . ? 
O12 Sc1 O52 84.1(2) . . ? 
O3 Sc1 O32 73.20(19) . . ? 
O23 Sc1 O32 78.6(2) . . ? 
O43 Sc1 O32 132.8(2) . . ? 
O60 Sc1 O32 70.61(17) . . ? 
O12 Sc1 O32 136.1(2) . . ? 
O52 Sc1 O32 125.08(18) . . ? 
C5 N1 N2 105.1(6) . . ? 
C3 N2 C6 129.3(7) . . ? 
C3 N2 N1 110.2(7) . . ? 
C6 N2 N1 120.4(6) . . ? 
O3 C3 N2 121.6(8) . . ? 
O3 C3 C4 130.2(7) . . ? 
N2 C3 C4 108.2(7) . . ? 
C3 O3 Sc1 126.7(5) . . ? 
C3 C4 C12 123.7(7) . . ? 
C3 C4 C5 103.8(8) . . ? 
C12 C4 C5 131.8(9) . . ? 
N1 C5 C4 112.8(8) . . ? 
N2 C6 C11 121.9(7) . . ? 
N2 C6 C7 120.3(8) . . ? 
C11 C6 C7 117.8(9) . . ? 
C8 C7 C6 121.3(9) . . ? 
C7 C8 C9 119.8(9) . . ? 
C10 C9 C8 118.6(10) . . ? 
C11 C10 C9 121.6(10) . . ? 
C10 C11 C6 121.0(9) . . ? 
O12 C12 O13 121.0(8) . . ? 
O12 C12 C4 123.0(8) . . ? 
O13 C12 C4 115.9(7) . . ? 
C12 O12 Sc1 129.1(6) . . ? 
C12 O13 C14 119.3(7) . . ? 
O13 C14 C15 106.6(9) . . ? 
C25 N21 N22 106.6(6) . . ? 
C23 N22 N21 109.9(6) . . ? 
C23 N22 C26 129.7(6) . . ? 
N21 N22 C26 120.2(6) . . ? 
O23 C23 C24 130.3(7) . . ? 
O23 C23 N22 122.9(8) . . ? 
C24 C23 N22 106.8(6) . . ? 
C23 O23 Sc1 130.8(6) . . ? 
C23 C24 C25 105.5(7) . . ? 
C23 C24 C32 122.7(6) . . ? 
C25 C24 C32 131.7(8) . . ? 
N21 C25 C24 111.2(7) . . ? 
N22 C26 C31 123.0(7) . . ? 
N22 C26 C27 120.0(7) . . ? 
C31 C26 C27 117.0(8) . . ? 
C28 C27 C26 119.8(8) . . ? 
C29 C28 C27 122.1(9) . . ? 
C28 C29 C30 118.7(10) . . ? 
C31 C30 C29 120.5(9) . . ? 
C30 C31 C26 121.8(8) . . ? 
O32 C32 O33 120.8(7) . . ? 
O32 C32 C24 119.9(7) . . ? 
O33 C32 C24 119.4(6) . . ? 
C32 O32 Sc1 136.1(6) . . ? 
C32 O33 C34 115.8(6) . . ? 
O33 C34 C35 108.5(7) . . ? 
C45 N41 N42 105.9(5) . . ? 
C43 N42 N41 110.2(6) . . ? 
C43 N42 C46 130.0(6) . . ? 
N41 N42 C46 119.8(5) . . ? 
O43 C43 N42 123.7(6) . . ? 
O43 C43 C44 130.3(6) . . ? 
N42 C43 C44 106.0(6) . . ? 
C43 O43 Sc1 129.1(4) . . ? 
C45 C44 C43 106.1(6) . . ? 
C45 C44 C52 130.4(7) . . ? 
C43 C44 C52 123.4(6) . . ? 
N41 C45 C44 111.7(7) . . ? 
C47 C46 C51 119.2(7) . . ? 
C47 C46 N42 119.8(7) . . ? 
C51 C46 N42 121.0(6) . . ? 
C46 C47 C48 119.8(8) . . ? 
C49 C48 C47 121.1(7) . . ? 
C48 C49 C50 119.2(8) . . ? 
C51 C50 C49 121.3(8) . . ? 
C50 C51 C46 119.4(7) . . ? 
O52 C52 O53 121.1(6) . . ? 
O52 C52 C44 123.2(7) . . ? 
O53 C52 C44 115.7(6) . . ? 
C52 O52 Sc1 132.5(4) . . ? 
C52 O53 C54 118.4(6) . . ? 
O53 C54 C55 107.5(6) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O60 H60A N41  0.9000(4) 1.920(7) 2.794(7) 163.2(12) 2_566 yes 
O60 H60B N21  0.9000(2) 2.013(13) 2.821(6) 148.7(19) 2_665 yes 
  
_refine_diff_density_max    0.827 
_refine_diff_density_min   -0.673 
_refine_diff_density_rms    0.099 
  
  
  
#===END

