 
data_txx015 
  
_audit_creation_method            'SHELXL-2019/1' 
_shelx_SHELXL_version_number      '2019/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C49 H68 N3 Sc, 2(C9 H12 N)' 
_chemical_formula_sum 
 'C67 H92 N5 Sc' 
_chemical_formula_weight          1012.41 
  
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       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                    12.7599(6) 
_cell_length_b                    16.3242(8) 
_cell_length_c                    17.1387(8) 
_cell_angle_alpha                 69.9530(10) 
_cell_angle_beta                  84.3070(10) 
_cell_angle_gamma                 74.6100(10) 
_cell_volume                      3233.2(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9873 
_cell_measurement_theta_min       2.45 
_cell_measurement_theta_max       25.34 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.040 
_exptl_crystal_F_000              1100 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.453 
_exptl_crystal_size_mid           0.359 
_exptl_crystal_size_min           0.236 
_exptl_absorpt_coefficient_mu     0.154 
_shelx_estimated_absorpt_T_min    0.934 
_shelx_estimated_absorpt_T_max    0.965 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.9141 
_exptl_absorpt_correction_T_max   0.9918 
_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             53421 
_diffrn_reflns_av_unetI/netI      0.0300 
_diffrn_reflns_av_R_equivalents   0.0349 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.074 
_diffrn_reflns_theta_max          25.367 
_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              11856 
_reflns_number_gt                 10165 
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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)+(0.0422P)²+2.4520P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      dual 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          11856 
_refine_ls_number_parameters      734 
_refine_ls_number_restraints      176 
_refine_ls_R_factor_all           0.0563 
_refine_ls_R_factor_gt            0.0472 
_refine_ls_wR_factor_ref          0.1149 
_refine_ls_wR_factor_gt           0.1089 
_refine_ls_goodness_of_fit_ref    1.027 
_refine_ls_restrained_S_all       1.033 
_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 0.71412(3) 0.60797(2) 0.32838(2) 0.02027(9) Uani 1 1 d . . . . . 
N1 N 0.63576(11) 0.65083(9) 0.22375(9) 0.0201(3) Uani 1 1 d . . . . . 
N2 N 0.57494(11) 0.62948(9) 0.10525(9) 0.0184(3) Uani 1 1 d . . . . . 
N3 N 0.51680(11) 0.76376(9) 0.11658(9) 0.0195(3) Uani 1 1 d . . . . . 
C1 C 0.58225(13) 0.67805(11) 0.15707(10) 0.0178(3) Uani 1 1 d . . . . . 
C2 C 0.50986(13) 0.68434(11) 0.03569(10) 0.0204(4) Uani 1 1 d . . . . . 
C3 C 0.47384(14) 0.76655(11) 0.04278(10) 0.0206(4) Uani 1 1 d . . . . . 
C4 C 0.49025(15) 0.64832(13) -0.02924(12) 0.0278(4) Uani 1 1 d . . . . . 
H4A H 0.452784 0.698027 -0.076345 0.042 Uiso 1 1 calc R U . . . 
H4B H 0.445151 0.605317 -0.005846 0.042 Uiso 1 1 calc R U . . . 
H4C H 0.559951 0.617967 -0.048139 0.042 Uiso 1 1 calc R U . . . 
C5 C 0.40541(16) 0.85109(12) -0.01369(12) 0.0287(4) Uani 1 1 d . . . . . 
H5A H 0.388136 0.840500 -0.063327 0.043 Uiso 1 1 calc R U . . . 
H5B H 0.445135 0.898299 -0.030015 0.043 Uiso 1 1 calc R U . . . 
H5C H 0.337913 0.870136 0.015086 0.043 Uiso 1 1 calc R U . . . 
C11 C 0.64018(13) 0.54063(11) 0.11473(10) 0.0180(3) Uani 1 1 d . . . . . 
C12 C 0.73151(14) 0.53028(11) 0.06283(10) 0.0196(3) Uani 1 1 d . . . . . 
C13 C 0.79170(14) 0.44318(11) 0.07115(11) 0.0219(4) Uani 1 1 d . . . . . 
H13 H 0.852492 0.434981 0.035371 0.026 Uiso 1 1 calc R U . . . 
C14 C 0.76626(14) 0.36746(11) 0.12997(11) 0.0200(4) Uani 1 1 d . . . . . 
C15 C 0.67570(14) 0.38156(11) 0.18067(11) 0.0209(4) Uani 1 1 d . . . . . 
H15 H 0.657148 0.330809 0.221252 0.025 Uiso 1 1 calc R U . . . 
C16 C 0.61118(13) 0.46712(11) 0.17427(11) 0.0199(4) Uani 1 1 d . . . . . 
C17 C 0.76765(14) 0.61227(11) 0.00458(11) 0.0225(4) Uani 1 1 d . . . . . 
H17 H 0.701325 0.663240 -0.011601 0.027 Uiso 1 1 calc R U . . . 
C18 C 0.82246(17) 0.59933(13) -0.07505(12) 0.0324(4) Uani 1 1 d . . . . . 
H18A H 0.774624 0.580171 -0.102943 0.049 Uiso 1 1 calc R U . . . 
H18B H 0.891232 0.553235 -0.061455 0.049 Uiso 1 1 calc R U . . . 
H18C H 0.836730 0.656248 -0.111928 0.049 Uiso 1 1 calc R U . . . 
C19 C 0.84241(17) 0.63879(14) 0.05090(13) 0.0345(5) Uani 1 1 d . . . . . 
H19A H 0.806568 0.645812 0.102319 0.052 Uiso 1 1 calc R U . . . 
H19B H 0.858196 0.695797 0.015787 0.052 Uiso 1 1 calc R U . . . 
H19C H 0.910425 0.591759 0.064317 0.052 Uiso 1 1 calc R U . . . 
C20 C 0.51241(14) 0.48075(12) 0.23039(11) 0.0241(4) Uani 1 1 d . . . . . 
H20 H 0.506607 0.538474 0.240754 0.029 Uiso 1 1 calc R U . . . 
C21 C 0.52138(16) 0.40709(13) 0.31463(12) 0.0314(4) Uani 1 1 d . . . . . 
H21A H 0.462616 0.425414 0.351181 0.047 Uiso 1 1 calc R U . . . 
H21B H 0.591679 0.397085 0.339316 0.047 Uiso 1 1 calc R U . . . 
H21C H 0.515637 0.351308 0.307673 0.047 Uiso 1 1 calc R U . . . 
C22 C 0.40828(16) 0.49147(17) 0.18730(14) 0.0429(5) Uani 1 1 d . . . . . 
H22A H 0.345669 0.503389 0.223371 0.064 Uiso 1 1 calc R U . . . 
H22B H 0.411201 0.436052 0.175864 0.064 Uiso 1 1 calc R U . . . 
H22C H 0.401041 0.541868 0.134944 0.064 Uiso 1 1 calc R U . . . 
C31 C 0.83725(14) 0.27297(11) 0.13835(11) 0.0228(4) Uani 1 1 d D . . . . 
C32X C 0.8166(3) 0.2467(2) 0.0642(2) 0.0345(8) Uani 0.690(4) 1 d D . P A 1 
H32A H 0.832470 0.291752 0.011680 0.041 Uiso 0.690(4) 1 calc R U P A 1 
H32B H 0.739200 0.246280 0.063892 0.041 Uiso 0.690(4) 1 calc R U P A 1 
C33X C 0.8898(3) 0.1521(3) 0.0700(3) 0.0394(9) Uani 0.690(4) 1 d D . P A 1 
H33A H 0.875455 0.134758 0.022267 0.047 Uiso 0.690(4) 1 calc R U P A 1 
C34X C 1.0076(3) 0.1554(3) 0.0686(3) 0.0378(10) Uani 0.690(4) 1 d D . P A 1 
H34A H 1.055483 0.096071 0.070549 0.045 Uiso 0.690(4) 1 calc R U P A 1 
H34B H 1.023116 0.200713 0.016229 0.045 Uiso 0.690(4) 1 calc R U P A 1 
C35X C 1.0319(3) 0.1792(3) 0.1414(3) 0.0363(10) Uani 0.690(4) 1 d D . P A 1 
H35A H 1.110140 0.180355 0.139583 0.044 Uiso 0.690(4) 1 calc R U P A 1 
C36X C 0.9589(2) 0.27356(18) 0.1347(2) 0.0313(8) Uani 0.690(4) 1 d D . P A 1 
H36A H 0.974546 0.318055 0.081767 0.038 Uiso 0.690(4) 1 calc R U P A 1 
H36B H 0.975122 0.291624 0.180867 0.038 Uiso 0.690(4) 1 calc R U P A 1 
C37X C 1.0075(4) 0.1114(3) 0.2225(3) 0.0456(11) Uani 0.690(4) 1 d D . P A 1 
H37A H 1.021816 0.128674 0.269734 0.055 Uiso 0.690(4) 1 calc R U P A 1 
H37B H 1.055363 0.051140 0.227905 0.055 Uiso 0.690(4) 1 calc R U P A 1 
C38X C 0.8879(4) 0.1083(3) 0.2246(3) 0.0447(10) Uani 0.690(4) 1 d D . P A 1 
H38A H 0.871642 0.062868 0.277502 0.054 Uiso 0.690(4) 1 calc R U P A 1 
C39X C 0.8158(3) 0.2033(2) 0.2184(2) 0.0404(9) Uani 0.690(4) 1 d D . P A 1 
H39A H 0.738249 0.202370 0.221355 0.049 Uiso 0.690(4) 1 calc R U P A 1 
H39B H 0.830966 0.219671 0.265895 0.049 Uiso 0.690(4) 1 calc R U P A 1 
C40X C 0.8640(3) 0.0854(3) 0.1512(4) 0.0455(11) Uani 0.690(4) 1 d D . P A 1 
H40A H 0.786200 0.085448 0.152470 0.055 Uiso 0.690(4) 1 calc R U P A 1 
H40B H 0.907697 0.024154 0.155189 0.055 Uiso 0.690(4) 1 calc R U P A 1 
C32Y C 0.8904(8) 0.2637(5) 0.0580(4) 0.048(2) Uani 0.310(4) 1 d D . P A 2 
H32C H 0.937454 0.306188 0.036763 0.057 Uiso 0.310(4) 1 calc R U P A 2 
H32D H 0.833303 0.280315 0.016288 0.057 Uiso 0.310(4) 1 calc R U P A 2 
C33Y C 0.9602(9) 0.1661(6) 0.0683(6) 0.041(2) Uani 0.310(4) 1 d D . P A 2 
H33B H 0.992523 0.162510 0.013581 0.050 Uiso 0.310(4) 1 calc R U P A 2 
C34Y C 1.0493(8) 0.1491(7) 0.1282(7) 0.042(2) Uani 0.310(4) 1 d D . P A 2 
H34C H 1.099526 0.089435 0.134821 0.051 Uiso 0.310(4) 1 calc R U P A 2 
H34D H 1.091452 0.195228 0.105146 0.051 Uiso 0.310(4) 1 calc R U P A 2 
C35Y C 1.0036(8) 0.1521(6) 0.2112(6) 0.042(2) Uani 0.310(4) 1 d D . P A 2 
H35B H 1.064189 0.138980 0.249863 0.051 Uiso 0.310(4) 1 calc R U P A 2 
C36Y C 0.9282(5) 0.2467(4) 0.2020(5) 0.0359(18) Uani 0.310(4) 1 d D . P A 2 
H36C H 0.895006 0.247052 0.256604 0.043 Uiso 0.310(4) 1 calc R U P A 2 
H36D H 0.971976 0.291818 0.183942 0.043 Uiso 0.310(4) 1 calc R U P A 2 
C37Y C 0.9363(9) 0.0862(6) 0.2469(6) 0.051(2) Uani 0.310(4) 1 d D . P A 2 
H37C H 0.903320 0.092554 0.299942 0.061 Uiso 0.310(4) 1 calc R U P A 2 
H37D H 0.983220 0.024429 0.258809 0.061 Uiso 0.310(4) 1 calc R U P A 2 
C38Y C 0.8476(8) 0.1006(6) 0.1880(8) 0.048(2) Uani 0.310(4) 1 d D . P A 2 
H38B H 0.805028 0.054065 0.211655 0.057 Uiso 0.310(4) 1 calc R U P A 2 
C39Y C 0.7710(6) 0.1979(4) 0.1732(7) 0.051(2) Uani 0.310(4) 1 d D . P A 2 
H39C H 0.735073 0.201602 0.226242 0.061 Uiso 0.310(4) 1 calc R U P A 2 
H39D H 0.713738 0.209138 0.133213 0.061 Uiso 0.310(4) 1 calc R U P A 2 
C40Y C 0.8935(8) 0.0991(7) 0.1033(7) 0.048(2) Uani 0.310(4) 1 d D . P A 2 
H40C H 0.939066 0.038146 0.108270 0.058 Uiso 0.310(4) 1 calc R U P A 2 
H40D H 0.833123 0.112876 0.065138 0.058 Uiso 0.310(4) 1 calc R U P A 2 
C41 C 0.49134(14) 0.83559(11) 0.15064(10) 0.0198(4) Uani 1 1 d . . . . . 
C42 C 0.57045(14) 0.88116(11) 0.14925(10) 0.0211(4) Uani 1 1 d . . . . . 
C43 C 0.54444(15) 0.94856(11) 0.18567(11) 0.0220(4) Uani 1 1 d . . . . . 
H43 H 0.597457 0.980031 0.185248 0.026 Uiso 1 1 calc R U . . . 
C44 C 0.44362(15) 0.97145(11) 0.22264(11) 0.0228(4) Uani 1 1 d . . . . . 
C45 C 0.36678(15) 0.92551(12) 0.22067(11) 0.0245(4) Uani 1 1 d . . . . . 
H45 H 0.297163 0.940959 0.244730 0.029 Uiso 1 1 calc R U . . . 
C46 C 0.38760(14) 0.85793(11) 0.18497(11) 0.0221(4) Uani 1 1 d . . . . . 
C47 C 0.68137(15) 0.85752(12) 0.10897(12) 0.0257(4) Uani 1 1 d . . . . . 
H47 H 0.707282 0.790409 0.128415 0.031 Uiso 1 1 calc R U . . . 
C48 C 0.76736(16) 0.89396(15) 0.13313(14) 0.0369(5) Uani 1 1 d . . . . . 
H48A H 0.838374 0.869996 0.111202 0.055 Uiso 1 1 calc R U . . . 
H48B H 0.770647 0.875434 0.193793 0.055 Uiso 1 1 calc R U . . . 
H48C H 0.748223 0.959816 0.109904 0.055 Uiso 1 1 calc R U . . . 
C49 C 0.67393(17) 0.88945(15) 0.01395(12) 0.0364(5) Uani 1 1 d . . . . . 
H49A H 0.628911 0.857741 -0.002095 0.055 Uiso 1 1 calc R U . . . 
H49B H 0.746988 0.876635 -0.009977 0.055 Uiso 1 1 calc R U . . . 
H49C H 0.641145 0.954376 -0.006754 0.055 Uiso 1 1 calc R U . . . 
C50 C 0.29962(14) 0.81008(12) 0.18474(12) 0.0257(4) Uani 1 1 d . . . . . 
H50 H 0.319087 0.782249 0.139914 0.031 Uiso 1 1 calc R U . . . 
C51 C 0.18793(16) 0.87591(15) 0.16401(17) 0.0439(6) Uani 1 1 d . . . . . 
H51A H 0.193516 0.926250 0.113527 0.066 Uiso 1 1 calc R U . . . 
H51B H 0.162164 0.898795 0.210209 0.066 Uiso 1 1 calc R U . . . 
H51C H 0.136529 0.844885 0.155018 0.066 Uiso 1 1 calc R U . . . 
C52 C 0.2955(2) 0.73440(16) 0.26612(15) 0.0502(6) Uani 1 1 d . . . . . 
H52A H 0.366595 0.691043 0.276417 0.075 Uiso 1 1 calc R U . . . 
H52B H 0.240174 0.704066 0.262743 0.075 Uiso 1 1 calc R U . . . 
H52C H 0.277084 0.759341 0.311652 0.075 Uiso 1 1 calc R U . . . 
C61 C 0.41656(15) 1.04394(12) 0.26480(11) 0.0246(4) Uani 1 1 d D . . . . 
C62X C 0.5107(2) 1.08962(17) 0.25838(16) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H62A H 0.528174 1.117644 0.199168 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
H62B H 0.576273 1.043593 0.284979 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C63X C 0.4789(2) 1.1633(2) 0.30174(19) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H63A H 0.539614 1.192977 0.296813 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C64X C 0.3769(2) 1.23230(17) 0.26031(17) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H64A H 0.356114 1.280085 0.286200 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
H64B H 0.392215 1.260649 0.200701 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C65X C 0.2843(2) 1.18871(18) 0.26882(17) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H65A H 0.218078 1.235340 0.242072 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C66X C 0.2607(2) 1.14446(18) 0.35868(17) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H66A H 0.199582 1.116213 0.363416 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
H66B H 0.238716 1.190454 0.386633 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C67X C 0.3597(2) 1.07347(17) 0.40123(17) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H67A H 0.342981 1.044652 0.461150 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C68X C 0.3931(2) 1.00168(17) 0.35726(16) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H68A H 0.458721 0.955863 0.384041 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
H68B H 0.333845 0.971051 0.363563 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C69X C 0.3165(2) 1.11744(17) 0.22503(16) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H69A H 0.255087 1.089989 0.228195 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
H69B H 0.332061 1.146772 0.165661 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C70X C 0.4557(2) 1.11506(17) 0.39325(17) 0.0379(2) Uani 0.8394(17) 1 d D . P B 1 
H70A H 0.520903 1.067294 0.418135 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
H70B H 0.439413 1.158520 0.423979 0.046 Uiso 0.8394(17) 1 calc R U P B 1 
C62Y C 0.4982(10) 1.0277(8) 0.3263(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H62C H 0.572053 1.010123 0.303845 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
H62D H 0.488297 0.978237 0.377317 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C63Y C 0.4834(10) 1.1218(8) 0.3484(9) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H63B H 0.547644 1.122034 0.377331 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C64Y C 0.4452(12) 1.2046(9) 0.2800(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H64C H 0.431722 1.255996 0.300968 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
H64D H 0.503652 1.211272 0.237481 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C65Y C 0.3479(10) 1.2099(9) 0.2407(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H65B H 0.326936 1.269518 0.195768 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C66Y C 0.2587(10) 1.1988(8) 0.2975(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H66C H 0.194472 1.204803 0.266041 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
H66D H 0.241071 1.248317 0.321222 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C67Y C 0.2772(11) 1.1105(8) 0.3681(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H67B H 0.215158 1.106217 0.408578 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C68Y C 0.2957(10) 1.0413(8) 0.3176(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H68C H 0.235512 1.059161 0.278187 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
H68D H 0.298158 0.979834 0.356291 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C69Y C 0.3878(11) 1.1354(8) 0.2012(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H69C H 0.330247 1.138207 0.165022 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
H69D H 0.452444 1.146135 0.165988 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
C70Y C 0.3892(11) 1.0935(9) 0.4096(8) 0.0379(2) Uani 0.1606(17) 1 d D . P B 2 
H70C H 0.377152 1.126689 0.449746 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
H70D H 0.413447 1.028602 0.441500 0.046 Uiso 0.1606(17) 1 calc R U P B 2 
N1S N 0.88055(12) 0.50085(10) 0.32027(9) 0.0248(3) Uani 1 1 d . . . . . 
N2S N 0.60603(13) 0.68390(11) 0.41553(9) 0.0293(4) Uani 1 1 d . . . . . 
C1S C 0.85408(15) 0.67008(14) 0.33413(13) 0.0314(4) Uani 1 1 d . . . . . 
H1SA H 0.829429 0.736544 0.316368 0.038 Uiso 1 1 calc R U . . . 
H1SB H 0.883161 0.647408 0.391130 0.038 Uiso 1 1 calc R U . . . 
C2S C 0.93702(14) 0.64106(13) 0.27606(11) 0.0257(4) Uani 1 1 d . . . . . 
C3S C 1.00064(15) 0.69623(13) 0.22340(12) 0.0302(4) Uani 1 1 d . . . . . 
H3SA H 0.991359 0.755211 0.225325 0.036 Uiso 1 1 calc R U . . . 
C4S C 1.07626(16) 0.66746(14) 0.16891(12) 0.0322(4) Uani 1 1 d . . . . . 
H4SA H 1.117394 0.706825 0.133724 0.039 Uiso 1 1 calc R U . . . 
C5S C 1.09247(16) 0.58175(14) 0.16524(12) 0.0316(4) Uani 1 1 d . . . . . 
H5SA H 1.146062 0.561327 0.128942 0.038 Uiso 1 1 calc R U . . . 
C6S C 1.02945(15) 0.52568(13) 0.21528(11) 0.0270(4) Uani 1 1 d . . . . . 
H6SA H 1.039663 0.466777 0.212897 0.032 Uiso 1 1 calc R U . . . 
C7S C 0.95200(14) 0.55536(12) 0.26848(11) 0.0234(4) Uani 1 1 d . . . . . 
C8S C 0.85582(17) 0.43851(13) 0.28312(13) 0.0334(4) Uani 1 1 d . . . . . 
H8SA H 0.921571 0.391127 0.282677 0.050 Uiso 1 1 calc R U . . . 
H8SB H 0.830585 0.471883 0.226077 0.050 Uiso 1 1 calc R U . . . 
H8SC H 0.798952 0.411272 0.316021 0.050 Uiso 1 1 calc R U . . . 
C9S C 0.93014(16) 0.44766(14) 0.40295(12) 0.0345(5) Uani 1 1 d . . . . . 
H9SA H 0.997438 0.404487 0.396412 0.052 Uiso 1 1 calc R U . . . 
H9SB H 0.879211 0.415139 0.438677 0.052 Uiso 1 1 calc R U . . . 
H9SC H 0.946498 0.488242 0.428314 0.052 Uiso 1 1 calc R U . . . 
C11S C 0.65246(16) 0.49985(13) 0.43472(11) 0.0293(4) Uani 1 1 d . . . . . 
H11A H 0.573012 0.507401 0.433266 0.035 Uiso 1 1 calc R U . . . 
H11B H 0.691879 0.437704 0.438124 0.035 Uiso 1 1 calc R U . . . 
C12S C 0.68485(14) 0.52872(12) 0.49911(11) 0.0249(4) Uani 1 1 d . . . . . 
C13S C 0.74815(16) 0.46841(13) 0.56786(11) 0.0305(4) Uani 1 1 d . . . . . 
H13B H 0.762745 0.405685 0.576947 0.037 Uiso 1 1 calc R U . . . 
C14S C 0.78978(16) 0.49669(15) 0.62249(12) 0.0348(5) Uani 1 1 d . . . . . 
H14A H 0.832508 0.453713 0.667932 0.042 Uiso 1 1 calc R U . . . 
C15S C 0.76955(15) 0.58749(15) 0.61138(12) 0.0332(5) Uani 1 1 d . . . . . 
H15B H 0.798104 0.607133 0.649031 0.040 Uiso 1 1 calc R U . . . 
C16S C 0.70731(15) 0.64945(13) 0.54489(12) 0.0290(4) Uani 1 1 d . . . . . 
H16A H 0.692803 0.711891 0.537102 0.035 Uiso 1 1 calc R U . . . 
C17S C 0.66594(14) 0.62105(12) 0.48952(11) 0.0235(4) Uani 1 1 d . . . . . 
C18S C 0.6175(2) 0.77681(14) 0.39235(13) 0.0421(5) Uani 1 1 d . . . . . 
H18D H 0.580145 0.803849 0.433725 0.063 Uiso 1 1 calc R U . . . 
H18E H 0.585115 0.812196 0.337702 0.063 Uiso 1 1 calc R U . . . 
H18F H 0.694694 0.776156 0.390212 0.063 Uiso 1 1 calc R U . . . 
C19S C 0.48808(17) 0.68721(18) 0.42580(15) 0.0467(6) Uani 1 1 d . . . . . 
H19D H 0.457475 0.713717 0.468997 0.070 Uiso 1 1 calc R U . . . 
H19E H 0.478044 0.626076 0.441973 0.070 Uiso 1 1 calc R U . . . 
H19F H 0.450967 0.724033 0.373198 0.070 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 1.9569(14) . ? 
Sc C1S 2.3004(19) . ? 
Sc C11S 2.3028(19) . ? 
Sc N2S 2.3712(16) . ? 
Sc N1S 2.3925(15) . ? 
N1 C1 1.271(2) . ? 
N2 C1 1.402(2) . ? 
N2 C2 1.408(2) . ? 
N2 C11 1.431(2) . ? 
N3 C1 1.402(2) . ? 
N3 C3 1.410(2) . ? 
N3 C41 1.432(2) . ? 
C2 C3 1.342(2) . ? 
C2 C4 1.493(2) . ? 
C3 C5 1.489(2) . ? 
C11 C16 1.393(2) . ? 
C11 C12 1.404(2) . ? 
C12 C13 1.391(2) . ? 
C12 C17 1.523(2) . ? 
C13 C14 1.394(2) . ? 
C14 C15 1.393(2) . ? 
C14 C31 1.534(2) . ? 
C15 C16 1.394(2) . ? 
C16 C20 1.523(2) . ? 
C17 C18 1.525(3) . ? 
C17 C19 1.527(3) . ? 
C20 C21 1.521(3) . ? 
C20 C22 1.525(3) . ? 
C31 C39X 1.506(3) . ? 
C31 C32Y 1.511(7) . ? 
C31 C32X 1.539(3) . ? 
C31 C36Y 1.544(6) . ? 
C31 C36X 1.550(3) . ? 
C31 C39Y 1.587(7) . ? 
C32X C33X 1.555(4) . ? 
C33X C40X 1.514(6) . ? 
C33X C34X 1.516(5) . ? 
C34X C35X 1.509(6) . ? 
C35X C37X 1.516(6) . ? 
C35X C36X 1.546(4) . ? 
C37X C38X 1.537(6) . ? 
C38X C40X 1.507(7) . ? 
C38X C39X 1.553(5) . ? 
C32Y C33Y 1.565(10) . ? 
C33Y C40Y 1.491(13) . ? 
C33Y C34Y 1.515(13) . ? 
C34Y C35Y 1.494(12) . ? 
C35Y C37Y 1.483(12) . ? 
C35Y C36Y 1.552(10) . ? 
C37Y C38Y 1.511(12) . ? 
C38Y C40Y 1.515(12) . ? 
C38Y C39Y 1.579(10) . ? 
C41 C42 1.398(2) . ? 
C41 C46 1.403(2) . ? 
C42 C43 1.395(2) . ? 
C42 C47 1.526(2) . ? 
C43 C44 1.393(3) . ? 
C44 C45 1.393(3) . ? 
C44 C61 1.537(2) . ? 
C45 C46 1.392(2) . ? 
C46 C50 1.529(2) . ? 
C47 C48 1.528(3) . ? 
C47 C49 1.535(3) . ? 
C50 C52 1.521(3) . ? 
C50 C51 1.529(3) . ? 
C61 C62Y 1.465(11) . ? 
C61 C69Y 1.492(12) . ? 
C61 C69X 1.527(3) . ? 
C61 C68X 1.531(3) . ? 
C61 C62X 1.550(3) . ? 
C61 C68Y 1.712(13) . ? 
C62X C63X 1.568(3) . ? 
C63X C64X 1.524(4) . ? 
C63X C70X 1.534(4) . ? 
C64X C65X 1.505(4) . ? 
C65X C66X 1.498(4) . ? 
C65X C69X 1.539(3) . ? 
C66X C67X 1.515(4) . ? 
C67X C70X 1.525(4) . ? 
C67X C68X 1.549(3) . ? 
C62Y C63Y 1.664(13) . ? 
C63Y C64Y 1.455(14) . ? 
C63Y C70Y 1.573(15) . ? 
C64Y C65Y 1.439(14) . ? 
C65Y C66Y 1.430(14) . ? 
C65Y C69Y 1.538(13) . ? 
C66Y C67Y 1.509(14) . ? 
C67Y C70Y 1.574(14) . ? 
C67Y C68Y 1.603(14) . ? 
N1S C7S 1.463(2) . ? 
N1S C8S 1.482(2) . ? 
N1S C9S 1.485(2) . ? 
N2S C17S 1.459(2) . ? 
N2S C18S 1.474(3) . ? 
N2S C19S 1.486(3) . ? 
C1S C2S 1.478(3) . ? 
C2S C3S 1.404(3) . ? 
C2S C7S 1.410(3) . ? 
C3S C4S 1.380(3) . ? 
C4S C5S 1.381(3) . ? 
C5S C6S 1.391(3) . ? 
C6S C7S 1.383(3) . ? 
C11S C12S 1.470(3) . ? 
C12S C13S 1.408(3) . ? 
C12S C17S 1.415(3) . ? 
C13S C14S 1.377(3) . ? 
C14S C15S 1.383(3) . ? 
C15S C16S 1.384(3) . ? 
C16S C17S 1.388(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 C1S 118.06(7) . . ? 
N1 Sc C11S 115.12(6) . . ? 
C1S Sc C11S 126.82(7) . . ? 
N1 Sc N2S 106.57(6) . . ? 
C1S Sc N2S 90.32(6) . . ? 
C11S Sc N2S 73.93(6) . . ? 
N1 Sc N1S 109.48(6) . . ? 
C1S Sc N1S 72.69(6) . . ? 
C11S Sc N1S 90.84(6) . . ? 
N2S Sc N1S 143.94(5) . . ? 
N1 Sc C12S 140.65(6) . . ? 
C1S Sc C12S 98.19(7) . . ? 
C11S Sc C12S 31.67(6) . . ? 
N2S Sc C12S 55.48(5) . . ? 
N1S Sc C12S 94.84(5) . . ? 
N1 Sc C17S 135.99(6) . . ? 
C1S Sc C17S 83.16(6) . . ? 
C11S Sc C17S 57.40(6) . . ? 
N2S Sc C17S 30.92(5) . . ? 
N1S Sc C17S 113.74(5) . . ? 
C12S Sc C17S 29.08(5) . . ? 
C1 N1 Sc 178.21(13) . . ? 
C1 N2 C2 111.22(13) . . ? 
C1 N2 C11 123.65(13) . . ? 
C2 N2 C11 124.31(14) . . ? 
C1 N3 C3 111.07(13) . . ? 
C1 N3 C41 123.27(14) . . ? 
C3 N3 C41 125.48(14) . . ? 
N1 C1 N2 128.34(15) . . ? 
N1 C1 N3 128.98(15) . . ? 
N2 C1 N3 102.68(13) . . ? 
C3 C2 N2 107.46(14) . . ? 
C3 C2 C4 131.05(16) . . ? 
N2 C2 C4 121.48(15) . . ? 
C2 C3 N3 107.55(14) . . ? 
C2 C3 C5 130.69(16) . . ? 
N3 C3 C5 121.71(15) . . ? 
C16 C11 C12 121.91(15) . . ? 
C16 C11 N2 119.45(15) . . ? 
C12 C11 N2 118.64(15) . . ? 
C13 C12 C11 117.71(15) . . ? 
C13 C12 C17 121.59(15) . . ? 
C11 C12 C17 120.53(15) . . ? 
C12 C13 C14 122.54(16) . . ? 
C15 C14 C13 117.40(15) . . ? 
C15 C14 C31 122.09(15) . . ? 
C13 C14 C31 120.50(15) . . ? 
C14 C15 C16 122.66(16) . . ? 
C11 C16 C15 117.75(15) . . ? 
C11 C16 C20 120.60(15) . . ? 
C15 C16 C20 121.65(15) . . ? 
C12 C17 C18 113.84(14) . . ? 
C12 C17 C19 109.49(15) . . ? 
C18 C17 C19 110.48(16) . . ? 
C21 C20 C16 113.67(15) . . ? 
C21 C20 C22 110.38(16) . . ? 
C16 C20 C22 111.01(15) . . ? 
C39X C31 C14 112.38(17) . . ? 
C32Y C31 C14 114.0(3) . . ? 
C39X C31 C32X 109.7(2) . . ? 
C14 C31 C32X 109.22(16) . . ? 
C32Y C31 C36Y 107.8(5) . . ? 
C14 C31 C36Y 110.0(3) . . ? 
C39X C31 C36X 108.7(2) . . ? 
C14 C31 C36X 109.65(16) . . ? 
C32X C31 C36X 107.1(2) . . ? 
C32Y C31 C39Y 106.8(5) . . ? 
C14 C31 C39Y 112.4(3) . . ? 
C36Y C31 C39Y 105.4(5) . . ? 
C31 C32X C33X 110.2(2) . . ? 
C40X C33X C34X 110.0(4) . . ? 
C40X C33X C32X 108.1(3) . . ? 
C34X C33X C32X 108.4(3) . . ? 
C35X C34X C33X 111.1(3) . . ? 
C34X C35X C37X 110.5(4) . . ? 
C34X C35X C36X 108.0(3) . . ? 
C37X C35X C36X 109.3(4) . . ? 
C35X C36X C31 110.5(2) . . ? 
C35X C37X C38X 109.7(3) . . ? 
C40X C38X C37X 110.3(4) . . ? 
C40X C38X C39X 108.4(4) . . ? 
C37X C38X C39X 108.0(3) . . ? 
C31 C39X C38X 111.2(3) . . ? 
C38X C40X C33X 111.3(3) . . ? 
C31 C32Y C33Y 112.7(6) . . ? 
C40Y C33Y C34Y 110.1(8) . . ? 
C40Y C33Y C32Y 110.9(9) . . ? 
C34Y C33Y C32Y 105.2(8) . . ? 
C35Y C34Y C33Y 111.4(8) . . ? 
C37Y C35Y C34Y 111.3(8) . . ? 
C37Y C35Y C36Y 106.9(7) . . ? 
C34Y C35Y C36Y 109.8(8) . . ? 
C31 C36Y C35Y 111.8(5) . . ? 
C35Y C37Y C38Y 111.2(8) . . ? 
C37Y C38Y C40Y 111.4(9) . . ? 
C37Y C38Y C39Y 108.4(9) . . ? 
C40Y C38Y C39Y 105.8(8) . . ? 
C38Y C39Y C31 111.4(6) . . ? 
C33Y C40Y C38Y 111.1(8) . . ? 
C42 C41 C46 121.80(15) . . ? 
C42 C41 N3 119.27(15) . . ? 
C46 C41 N3 118.92(15) . . ? 
C43 C42 C41 117.85(16) . . ? 
C43 C42 C47 121.45(16) . . ? 
C41 C42 C47 120.70(15) . . ? 
C44 C43 C42 122.47(16) . . ? 
C45 C44 C43 117.43(16) . . ? 
C45 C44 C61 120.35(16) . . ? 
C43 C44 C61 122.22(16) . . ? 
C46 C45 C44 122.82(17) . . ? 
C45 C46 C41 117.57(16) . . ? 
C45 C46 C50 120.27(16) . . ? 
C41 C46 C50 122.15(15) . . ? 
C42 C47 C48 113.68(15) . . ? 
C42 C47 C49 111.66(15) . . ? 
C48 C47 C49 109.19(16) . . ? 
C52 C50 C51 110.84(18) . . ? 
C52 C50 C46 111.97(16) . . ? 
C51 C50 C46 111.87(15) . . ? 
C62Y C61 C69Y 117.2(7) . . ? 
C69X C61 C68X 108.84(18) . . ? 
C62Y C61 C44 111.9(4) . . ? 
C69Y C61 C44 110.2(4) . . ? 
C69X C61 C44 110.18(16) . . ? 
C68X C61 C44 109.81(16) . . ? 
C69X C61 C62X 107.70(18) . . ? 
C68X C61 C62X 107.28(18) . . ? 
C44 C61 C62X 112.90(16) . . ? 
C62Y C61 C68Y 106.4(7) . . ? 
C69Y C61 C68Y 100.8(7) . . ? 
C44 C61 C68Y 109.3(4) . . ? 
C61 C62X C63X 110.9(2) . . ? 
C64X C63X C70X 110.5(2) . . ? 
C64X C63X C62X 108.2(2) . . ? 
C70X C63X C62X 106.6(2) . . ? 
C65X C64X C63X 110.9(2) . . ? 
C66X C65X C64X 110.3(2) . . ? 
C66X C65X C69X 109.5(2) . . ? 
C64X C65X C69X 108.6(2) . . ? 
C65X C66X C67X 110.9(2) . . ? 
C66X C67X C70X 110.4(2) . . ? 
C66X C67X C68X 109.0(2) . . ? 
C70X C67X C68X 107.1(2) . . ? 
C61 C68X C67X 111.4(2) . . ? 
C61 C69X C65X 111.3(2) . . ? 
C67X C70X C63X 110.6(2) . . ? 
C61 C62Y C63Y 108.5(8) . . ? 
C64Y C63Y C70Y 112.5(10) . . ? 
C64Y C63Y C62Y 114.9(11) . . ? 
C70Y C63Y C62Y 87.2(9) . . ? 
C65Y C64Y C63Y 115.0(11) . . ? 
C66Y C65Y C64Y 113.0(11) . . ? 
C66Y C65Y C69Y 114.5(12) . . ? 
C64Y C65Y C69Y 101.5(10) . . ? 
C65Y C66Y C67Y 115.4(11) . . ? 
C66Y C67Y C70Y 108.6(11) . . ? 
C66Y C67Y C68Y 100.5(10) . . ? 
C70Y C67Y C68Y 106.3(10) . . ? 
C67Y C68Y C61 107.5(8) . . ? 
C61 C69Y C65Y 112.2(9) . . ? 
C63Y C70Y C67Y 115.8(10) . . ? 
C7S N1S C8S 113.47(15) . . ? 
C7S N1S C9S 110.07(14) . . ? 
C8S N1S C9S 108.71(15) . . ? 
C7S N1S Sc 104.43(10) . . ? 
C8S N1S Sc 107.59(11) . . ? 
C9S N1S Sc 112.58(11) . . ? 
C17S N2S C18S 114.54(16) . . ? 
C17S N2S C19S 110.98(15) . . ? 
C18S N2S C19S 107.67(17) . . ? 
C17S N2S Sc 92.46(10) . . ? 
C18S N2S Sc 111.17(12) . . ? 
C19S N2S Sc 119.70(13) . . ? 
C2S C1S Sc 104.37(12) . . ? 
C3S C2S C7S 116.34(17) . . ? 
C3S C2S C1S 123.54(17) . . ? 
C7S C2S C1S 120.05(17) . . ? 
C4S C3S C2S 122.05(18) . . ? 
C3S C4S C5S 120.37(18) . . ? 
C4S C5S C6S 119.27(18) . . ? 
C7S C6S C5S 120.25(18) . . ? 
C6S C7S C2S 121.62(17) . . ? 
C6S C7S N1S 122.78(16) . . ? 
C2S C7S N1S 115.60(15) . . ? 
C12S C11S Sc 93.01(11) . . ? 
C13S C12S C17S 115.69(17) . . ? 
C13S C12S C11S 122.70(17) . . ? 
C17S C12S C11S 121.11(16) . . ? 
C13S C12S Sc 137.90(13) . . ? 
C17S C12S Sc 77.05(10) . . ? 
C11S C12S Sc 55.32(9) . . ? 
C14S C13S C12S 122.63(19) . . ? 
C13S C14S C15S 120.18(18) . . ? 
C14S C15S C16S 119.37(18) . . ? 
C15S C16S C17S 120.49(18) . . ? 
C16S C17S C12S 121.64(17) . . ? 
C16S C17S N2S 122.50(17) . . ? 
C12S C17S N2S 115.77(16) . . ? 
C16S C17S Sc 138.42(13) . . ? 
C12S C17S Sc 73.86(10) . . ? 
N2S C17S Sc 56.62(8) . . ? 
  
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 -178.24(17) . . . . ? 
C11 N2 C1 N1 -8.2(3) . . . . ? 
C2 N2 C1 N3 1.30(17) . . . . ? 
C11 N2 C1 N3 171.30(14) . . . . ? 
C3 N3 C1 N1 178.48(17) . . . . ? 
C41 N3 C1 N1 -6.2(3) . . . . ? 
C3 N3 C1 N2 -1.05(17) . . . . ? 
C41 N3 C1 N2 174.31(14) . . . . ? 
C1 N2 C2 C3 -1.10(19) . . . . ? 
C11 N2 C2 C3 -171.02(15) . . . . ? 
C1 N2 C2 C4 179.51(15) . . . . ? 
C11 N2 C2 C4 9.6(3) . . . . ? 
N2 C2 C3 N3 0.39(19) . . . . ? 
C4 C2 C3 N3 179.70(18) . . . . ? 
N2 C2 C3 C5 177.86(18) . . . . ? 
C4 C2 C3 C5 -2.8(3) . . . . ? 
C1 N3 C3 C2 0.44(19) . . . . ? 
C41 N3 C3 C2 -174.80(16) . . . . ? 
C1 N3 C3 C5 -177.31(16) . . . . ? 
C41 N3 C3 C5 7.5(3) . . . . ? 
C1 N2 C11 C16 80.5(2) . . . . ? 
C2 N2 C11 C16 -110.79(19) . . . . ? 
C1 N2 C11 C12 -100.02(19) . . . . ? 
C2 N2 C11 C12 68.7(2) . . . . ? 
C16 C11 C12 C13 1.6(2) . . . . ? 
N2 C11 C12 C13 -177.87(15) . . . . ? 
C16 C11 C12 C17 -173.69(15) . . . . ? 
N2 C11 C12 C17 6.9(2) . . . . ? 
C11 C12 C13 C14 -1.8(3) . . . . ? 
C17 C12 C13 C14 173.40(16) . . . . ? 
C12 C13 C14 C15 1.0(3) . . . . ? 
C12 C13 C14 C31 -178.18(16) . . . . ? 
C13 C14 C15 C16 0.2(3) . . . . ? 
C31 C14 C15 C16 179.32(16) . . . . ? 
C12 C11 C16 C15 -0.5(2) . . . . ? 
N2 C11 C16 C15 178.93(15) . . . . ? 
C12 C11 C16 C20 179.18(15) . . . . ? 
N2 C11 C16 C20 -1.4(2) . . . . ? 
C14 C15 C16 C11 -0.4(3) . . . . ? 
C14 C15 C16 C20 179.91(16) . . . . ? 
C13 C12 C17 C18 35.5(2) . . . . ? 
C11 C12 C17 C18 -149.41(16) . . . . ? 
C13 C12 C17 C19 -88.7(2) . . . . ? 
C11 C12 C17 C19 86.4(2) . . . . ? 
C11 C16 C20 C21 -151.45(16) . . . . ? 
C15 C16 C20 C21 28.2(2) . . . . ? 
C11 C16 C20 C22 83.4(2) . . . . ? 
C15 C16 C20 C22 -96.9(2) . . . . ? 
C15 C14 C31 C39X -14.5(3) . . . . ? 
C13 C14 C31 C39X 164.6(2) . . . . ? 
C15 C14 C31 C32Y 149.9(5) . . . . ? 
C13 C14 C31 C32Y -31.0(5) . . . . ? 
C15 C14 C31 C32X 107.4(2) . . . . ? 
C13 C14 C31 C32X -73.5(2) . . . . ? 
C15 C14 C31 C36Y -88.9(4) . . . . ? 
C13 C14 C31 C36Y 90.2(4) . . . . ? 
C15 C14 C31 C36X -135.5(2) . . . . ? 
C13 C14 C31 C36X 43.6(2) . . . . ? 
C15 C14 C31 C39Y 28.2(5) . . . . ? 
C13 C14 C31 C39Y -152.7(5) . . . . ? 
C39X C31 C32X C33X -57.9(3) . . . . ? 
C14 C31 C32X C33X 178.6(3) . . . . ? 
C36X C31 C32X C33X 59.9(3) . . . . ? 
C31 C32X C33X C40X 58.8(4) . . . . ? 
C31 C32X C33X C34X -60.4(4) . . . . ? 
C40X C33X C34X C35X -57.1(5) . . . . ? 
C32X C33X C34X C35X 60.9(5) . . . . ? 
C33X C34X C35X C37X 58.4(5) . . . . ? 
C33X C34X C35X C36X -61.1(5) . . . . ? 
C34X C35X C36X C31 61.1(4) . . . . ? 
C37X C35X C36X C31 -59.1(4) . . . . ? 
C39X C31 C36X C35X 57.9(3) . . . . ? 
C14 C31 C36X C35X -178.9(3) . . . . ? 
C32X C31 C36X C35X -60.6(3) . . . . ? 
C34X C35X C37X C38X -57.8(5) . . . . ? 
C36X C35X C37X C38X 60.9(5) . . . . ? 
C35X C37X C38X C40X 57.4(5) . . . . ? 
C35X C37X C38X C39X -60.9(5) . . . . ? 
C14 C31 C39X C38X 179.4(3) . . . . ? 
C32X C31 C39X C38X 57.7(4) . . . . ? 
C36X C31 C39X C38X -59.1(4) . . . . ? 
C40X C38X C39X C31 -58.6(5) . . . . ? 
C37X C38X C39X C31 60.9(5) . . . . ? 
C37X C38X C40X C33X -57.3(5) . . . . ? 
C39X C38X C40X C33X 60.7(5) . . . . ? 
C34X C33X C40X C38X 56.8(5) . . . . ? 
C32X C33X C40X C38X -61.3(4) . . . . ? 
C14 C31 C32Y C33Y -178.8(6) . . . . ? 
C36Y C31 C32Y C33Y 58.8(9) . . . . ? 
C39Y C31 C32Y C33Y -54.1(9) . . . . ? 
C31 C32Y C33Y C40Y 56.5(11) . . . . ? 
C31 C32Y C33Y C34Y -62.5(11) . . . . ? 
C40Y C33Y C34Y C35Y -57.1(11) . . . . ? 
C32Y C33Y C34Y C35Y 62.5(10) . . . . ? 
C33Y C34Y C35Y C37Y 57.0(11) . . . . ? 
C33Y C34Y C35Y C36Y -61.2(10) . . . . ? 
C32Y C31 C36Y C35Y -54.0(7) . . . . ? 
C14 C31 C36Y C35Y -178.9(5) . . . . ? 
C39Y C31 C36Y C35Y 59.8(7) . . . . ? 
C37Y C35Y C36Y C31 -65.0(9) . . . . ? 
C34Y C35Y C36Y C31 55.8(9) . . . . ? 
C34Y C35Y C37Y C38Y -55.4(11) . . . . ? 
C36Y C35Y C37Y C38Y 64.5(10) . . . . ? 
C35Y C37Y C38Y C40Y 54.4(11) . . . . ? 
C35Y C37Y C38Y C39Y -61.6(11) . . . . ? 
C37Y C38Y C39Y C31 57.2(11) . . . . ? 
C40Y C38Y C39Y C31 -62.4(11) . . . . ? 
C32Y C31 C39Y C38Y 58.8(9) . . . . ? 
C14 C31 C39Y C38Y -175.5(7) . . . . ? 
C36Y C31 C39Y C38Y -55.7(9) . . . . ? 
C34Y C33Y C40Y C38Y 55.9(11) . . . . ? 
C32Y C33Y C40Y C38Y -60.1(11) . . . . ? 
C37Y C38Y C40Y C33Y -55.2(11) . . . . ? 
C39Y C38Y C40Y C33Y 62.4(11) . . . . ? 
C1 N3 C41 C42 75.5(2) . . . . ? 
C3 N3 C41 C42 -109.80(19) . . . . ? 
C1 N3 C41 C46 -104.12(19) . . . . ? 
C3 N3 C41 C46 70.6(2) . . . . ? 
C46 C41 C42 C43 2.0(2) . . . . ? 
N3 C41 C42 C43 -177.67(15) . . . . ? 
C46 C41 C42 C47 -177.98(16) . . . . ? 
N3 C41 C42 C47 2.4(2) . . . . ? 
C41 C42 C43 C44 -0.1(3) . . . . ? 
C47 C42 C43 C44 179.85(16) . . . . ? 
C42 C43 C44 C45 -1.4(3) . . . . ? 
C42 C43 C44 C61 178.26(16) . . . . ? 
C43 C44 C45 C46 1.1(3) . . . . ? 
C61 C44 C45 C46 -178.57(16) . . . . ? 
C44 C45 C46 C41 0.7(3) . . . . ? 
C44 C45 C46 C50 -179.93(16) . . . . ? 
C42 C41 C46 C45 -2.2(3) . . . . ? 
N3 C41 C46 C45 177.39(15) . . . . ? 
C42 C41 C46 C50 178.38(16) . . . . ? 
N3 C41 C46 C50 -2.0(2) . . . . ? 
C43 C42 C47 C48 16.0(2) . . . . ? 
C41 C42 C47 C48 -164.09(17) . . . . ? 
C43 C42 C47 C49 -108.12(19) . . . . ? 
C41 C42 C47 C49 71.8(2) . . . . ? 
C45 C46 C50 C52 -83.1(2) . . . . ? 
C41 C46 C50 C52 96.3(2) . . . . ? 
C45 C46 C50 C51 42.0(2) . . . . ? 
C41 C46 C50 C51 -138.62(19) . . . . ? 
C45 C44 C61 C62Y 127.1(6) . . . . ? 
C43 C44 C61 C62Y -52.5(6) . . . . ? 
C45 C44 C61 C69Y -100.5(6) . . . . ? 
C43 C44 C61 C69Y 79.9(6) . . . . ? 
C45 C44 C61 C69X -57.8(2) . . . . ? 
C43 C44 C61 C69X 122.6(2) . . . . ? 
C45 C44 C61 C68X 62.1(2) . . . . ? 
C43 C44 C61 C68X -117.5(2) . . . . ? 
C45 C44 C61 C62X -178.22(18) . . . . ? 
C43 C44 C61 C62X 2.1(2) . . . . ? 
C45 C44 C61 C68Y 9.4(5) . . . . ? 
C43 C44 C61 C68Y -170.2(5) . . . . ? 
C69X C61 C62X C63X 57.8(3) . . . . ? 
C68X C61 C62X C63X -59.3(3) . . . . ? 
C44 C61 C62X C63X 179.63(19) . . . . ? 
C61 C62X C63X C64X -58.3(3) . . . . ? 
C61 C62X C63X C70X 60.5(3) . . . . ? 
C70X C63X C64X C65X -56.3(3) . . . . ? 
C62X C63X C64X C65X 60.0(3) . . . . ? 
C63X C64X C65X C66X 58.5(3) . . . . ? 
C63X C64X C65X C69X -61.4(3) . . . . ? 
C64X C65X C66X C67X -59.3(3) . . . . ? 
C69X C65X C66X C67X 60.1(3) . . . . ? 
C65X C66X C67X C70X 58.0(3) . . . . ? 
C65X C66X C67X C68X -59.4(3) . . . . ? 
C69X C61 C68X C67X -56.4(3) . . . . ? 
C44 C61 C68X C67X -177.12(19) . . . . ? 
C62X C61 C68X C67X 59.8(2) . . . . ? 
C66X C67X C68X C61 57.8(3) . . . . ? 
C70X C67X C68X C61 -61.7(3) . . . . ? 
C68X C61 C69X C65X 56.8(3) . . . . ? 
C44 C61 C69X C65X 177.3(2) . . . . ? 
C62X C61 C69X C65X -59.2(3) . . . . ? 
C66X C65X C69X C61 -59.1(3) . . . . ? 
C64X C65X C69X C61 61.3(3) . . . . ? 
C66X C67X C70X C63X -55.6(3) . . . . ? 
C68X C67X C70X C63X 63.0(3) . . . . ? 
C64X C63X C70X C67X 54.8(3) . . . . ? 
C62X C63X C70X C67X -62.5(3) . . . . ? 
C69Y C61 C62Y C63Y 35.0(12) . . . . ? 
C44 C61 C62Y C63Y 163.8(7) . . . . ? 
C68Y C61 C62Y C63Y -76.8(10) . . . . ? 
C61 C62Y C63Y C64Y -31.8(15) . . . . ? 
C61 C62Y C63Y C70Y 81.8(10) . . . . ? 
C70Y C63Y C64Y C65Y -45.4(16) . . . . ? 
C62Y C63Y C64Y C65Y 52.3(16) . . . . ? 
C63Y C64Y C65Y C66Y 56.8(17) . . . . ? 
C63Y C64Y C65Y C69Y -66.3(14) . . . . ? 
C64Y C65Y C66Y C67Y -59.7(16) . . . . ? 
C69Y C65Y C66Y C67Y 55.8(16) . . . . ? 
C65Y C66Y C67Y C70Y 49.4(15) . . . . ? 
C65Y C66Y C67Y C68Y -61.9(14) . . . . ? 
C66Y C67Y C68Y C61 68.4(11) . . . . ? 
C70Y C67Y C68Y C61 -44.7(12) . . . . ? 
C62Y C61 C68Y C67Y 53.1(10) . . . . ? 
C69Y C61 C68Y C67Y -69.7(9) . . . . ? 
C44 C61 C68Y C67Y 174.1(7) . . . . ? 
C62Y C61 C69Y C65Y -56.7(12) . . . . ? 
C44 C61 C69Y C65Y 173.7(8) . . . . ? 
C68Y C61 C69Y C65Y 58.2(11) . . . . ? 
C66Y C65Y C69Y C61 -55.0(14) . . . . ? 
C64Y C65Y C69Y C61 67.0(13) . . . . ? 
C64Y C63Y C70Y C67Y 38.0(15) . . . . ? 
C62Y C63Y C70Y C67Y -77.9(11) . . . . ? 
C66Y C67Y C70Y C63Y -38.7(15) . . . . ? 
C68Y C67Y C70Y C63Y 68.7(13) . . . . ? 
Sc C1S C2S C3S 141.53(16) . . . . ? 
Sc C1S C2S C7S -35.3(2) . . . . ? 
C7S C2S C3S C4S -2.0(3) . . . . ? 
C1S C2S C3S C4S -178.95(18) . . . . ? 
C2S C3S C4S C5S -0.7(3) . . . . ? 
C3S C4S C5S C6S 1.9(3) . . . . ? 
C4S C5S C6S C7S -0.4(3) . . . . ? 
C5S C6S C7S C2S -2.3(3) . . . . ? 
C5S C6S C7S N1S 177.65(16) . . . . ? 
C3S C2S C7S C6S 3.5(3) . . . . ? 
C1S C2S C7S C6S -179.45(17) . . . . ? 
C3S C2S C7S N1S -176.53(15) . . . . ? 
C1S C2S C7S N1S 0.6(2) . . . . ? 
C8S N1S C7S C6S -30.1(2) . . . . ? 
C9S N1S C7S C6S 92.0(2) . . . . ? 
Sc N1S C7S C6S -146.97(15) . . . . ? 
C8S N1S C7S C2S 149.88(16) . . . . ? 
C9S N1S C7S C2S -88.06(19) . . . . ? 
Sc N1S C7S C2S 33.01(17) . . . . ? 
Sc C11S C12S C13S -128.91(16) . . . . ? 
Sc C11S C12S C17S 42.63(18) . . . . ? 
C17S C12S C13S C14S -0.3(3) . . . . ? 
C11S C12S C13S C14S 171.72(18) . . . . ? 
Sc C12S C13S C14S 99.1(2) . . . . ? 
C12S C13S C14S C15S 0.4(3) . . . . ? 
C13S C14S C15S C16S -0.1(3) . . . . ? 
C14S C15S C16S C17S -0.3(3) . . . . ? 
C15S C16S C17S C12S 0.5(3) . . . . ? 
C15S C16S C17S N2S -175.86(17) . . . . ? 
C15S C16S C17S Sc -101.2(2) . . . . ? 
C13S C12S C17S C16S -0.2(3) . . . . ? 
C11S C12S C17S C16S -172.29(17) . . . . ? 
Sc C12S C17S C16S -137.43(17) . . . . ? 
C13S C12S C17S N2S 176.39(15) . . . . ? 
C11S C12S C17S N2S 4.3(2) . . . . ? 
Sc C12S C17S N2S 39.14(13) . . . . ? 
C13S C12S C17S Sc 137.25(16) . . . . ? 
C11S C12S C17S Sc -34.86(15) . . . . ? 
C18S N2S C17S C16S 15.3(2) . . . . ? 
C19S N2S C17S C16S -106.8(2) . . . . ? 
Sc N2S C17S C16S 129.98(16) . . . . ? 
C18S N2S C17S C12S -161.20(16) . . . . ? 
C19S N2S C17S C12S 76.6(2) . . . . ? 
Sc N2S C17S C12S -46.56(15) . . . . ? 
C18S N2S C17S Sc -114.64(16) . . . . ? 
C19S N2S C17S Sc 123.20(17) . . . . ? 
  
_refine_diff_density_max    0.549 
_refine_diff_density_min   -0.425 
_refine_diff_density_rms    0.043 
  
  
  
  
