 
data_txx025 
  
_audit_creation_method            'SHELXL-2019/1' 
_shelx_SHELXL_version_number      '2019/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C82 H76 N4 Sc, C9 H12 N' 
_chemical_formula_sum 
 'C91 H88 N5 Sc' 
_chemical_formula_weight          1296.62 
  
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' 
 'Sc'  'Sc'   0.3119   1.5331 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            41 
_space_group_name_H-M_alt         'A b a 2' 
_space_group_name_Hall            'A 2 -2ac' 
  
_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' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z' 
 'x, y+1/2, z+1/2' 
 '-x, -y+1/2, z+1/2' 
 'x+1/2, -y+1, z+1/2' 
 '-x+1/2, y+1, z+1/2' 
  
_cell_length_a                    19.6196(6) 
_cell_length_b                    17.7629(5) 
_cell_length_c                    22.6924(6) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      7908.3(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9844 
_cell_measurement_theta_min       3.88 
_cell_measurement_theta_max       79.31 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.089 
_exptl_crystal_F_000              2760 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.442 
_exptl_crystal_size_mid           0.236 
_exptl_crystal_size_min           0.154 
_exptl_absorpt_coefficient_mu     1.143 
_shelx_estimated_absorpt_T_min    0.632 
_shelx_estimated_absorpt_T_max    0.844 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.6952 
_exptl_absorpt_correction_T_max   0.9117 
_exptl_absorpt_process_details    'SADABS (Krause et al., 2015)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker D8 Venture Photon II' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             28273 
_diffrn_reflns_av_unetI/netI      0.0581 
_diffrn_reflns_av_R_equivalents   0.0578 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          3.881 
_diffrn_reflns_theta_max          79.301 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.983 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max    0.983 
_diffrn_reflns_Laue_measured_fraction_full   0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.901 
_diffrn_reflns_point_group_measured_fraction_full  0.947 
_reflns_number_total              7739 
_reflns_number_gt                 6950 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.786 
_reflns_Friedel_fraction_max      0.814 
_reflns_Friedel_fraction_full     0.894 
  
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_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 
; 
 Refined as a 2-component inversion twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0487P)²+4.0234P] 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      'SHELXL-2019/1 (Sheldrick 2019)' 
_refine_ls_extinction_coef        0.00023(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
; 
_refine_ls_abs_structure_Flack    0.023(11) 
_chemical_absolute_configuration  syn 
_refine_ls_number_reflns          7739 
_refine_ls_number_parameters      507 
_refine_ls_number_restraints      147 
_refine_ls_R_factor_all           0.0533 
_refine_ls_R_factor_gt            0.0451 
_refine_ls_wR_factor_ref          0.1150 
_refine_ls_wR_factor_gt           0.1083 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.027 
_refine_ls_shift/su_max           0.015 
_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 0.500000 0.41030(4) 0.02811(16) Uani 1 2 d S T P . . 
N1 N 0.500000 0.500000 0.49805(14) 0.0274(7) Uani 1 2 d S T P . . 
N2 N 0.55369(12) 0.51645(14) 0.59371(10) 0.0294(5) Uani 1 1 d . . . . . 
C1 C 0.500000 0.500000 0.55451(17) 0.0249(7) Uani 1 2 d S T P . . 
C2 C 0.53263(18) 0.51012(17) 0.65232(12) 0.0342(6) Uani 1 1 d . . . . . 
H2 H 0.560054 0.518749 0.686157 0.041 Uiso 1 1 calc R U . . . 
C11 C 0.61803(15) 0.54703(16) 0.57628(12) 0.0291(6) Uani 1 1 d . . . . . 
C12 C 0.66986(15) 0.49884(14) 0.55795(13) 0.0288(6) Uani 1 1 d . . . . . 
C13 C 0.73085(16) 0.53029(16) 0.53963(14) 0.0333(6) Uani 1 1 d . . . . . 
H13 H 0.766105 0.498120 0.525859 0.040 Uiso 1 1 calc R U . . . 
C14 C 0.74216(15) 0.60857(15) 0.54080(12) 0.0298(6) Uani 1 1 d . . . . . 
C15 C 0.69055(15) 0.65454(15) 0.56199(13) 0.0306(6) Uani 1 1 d . . . . . 
H15 H 0.698019 0.707316 0.564099 0.037 Uiso 1 1 calc R U . . . 
C16 C 0.62771(15) 0.62537(16) 0.58038(13) 0.0301(6) Uani 1 1 d . . . . . 
C17 C 0.80982(15) 0.64204(16) 0.52203(14) 0.0320(6) Uani 1 1 d . . . . . 
H17 H 0.803646 0.697681 0.518018 0.038 Uiso 1 1 calc R U . . . 
C18 C 0.86338(17) 0.6282(2) 0.56938(16) 0.0424(7) Uani 1 1 d . . . . . 
H18A H 0.846765 0.647380 0.607251 0.064 Uiso 1 1 calc R U . . . 
H18B H 0.905620 0.654354 0.558729 0.064 Uiso 1 1 calc R U . . . 
H18C H 0.872228 0.574098 0.572634 0.064 Uiso 1 1 calc R U . . . 
C19 C 0.8338(2) 0.6116(2) 0.46262(16) 0.0489(8) Uani 1 1 d . . . . . 
H19A H 0.798658 0.620788 0.432809 0.073 Uiso 1 1 calc R U . . . 
H19B H 0.842147 0.557338 0.465869 0.073 Uiso 1 1 calc R U . . . 
H19C H 0.876056 0.637065 0.451064 0.073 Uiso 1 1 calc R U . . . 
C21 C 0.65963(17) 0.41363(16) 0.56261(15) 0.0367(6) Uani 1 1 d D . . . . 
H21A H 0.609577 0.403251 0.564400 0.044 Uiso 0.51(6) 1 calc R U P A 1 
H21B H 0.609244 0.405859 0.559926 0.044 Uiso 0.49(6) 1 calc R U P A 2 
C22X C 0.6935(11) 0.3819(7) 0.6205(6) 0.040(3) Uani 0.51(6) 1 d DG . P A 1 
C23X C 0.7417(10) 0.4221(8) 0.6525(7) 0.050(3) Uani 0.51(6) 1 d G . P A 1 
H23A H 0.756281 0.470133 0.639217 0.060 Uiso 0.51(6) 1 calc R U P A 1 
C24X C 0.7686(10) 0.3918(11) 0.7040(6) 0.060(4) Uani 0.51(6) 1 d G . P A 1 
H24A H 0.801511 0.419258 0.725924 0.072 Uiso 0.51(6) 1 calc R U P A 1 
C25X C 0.7472(14) 0.3215(10) 0.7235(5) 0.060(4) Uani 0.51(6) 1 d G . P A 1 
H25A H 0.765568 0.300822 0.758678 0.071 Uiso 0.51(6) 1 calc R U P A 1 
C26X C 0.6990(17) 0.2813(6) 0.6914(5) 0.064(5) Uani 0.51(6) 1 d G . P A 1 
H26A H 0.684394 0.233260 0.704724 0.076 Uiso 0.51(6) 1 calc R U P A 1 
C27X C 0.6721(15) 0.3116(7) 0.6399(5) 0.051(4) Uani 0.51(6) 1 d G . P A 1 
H27A H 0.639163 0.284134 0.618017 0.061 Uiso 0.51(6) 1 calc R U P A 1 
C22Y C 0.6797(12) 0.3834(9) 0.6229(6) 0.043(3) Uani 0.49(6) 1 d DG . P A 2 
C23Y C 0.7342(11) 0.4116(11) 0.6553(8) 0.057(4) Uani 0.49(6) 1 d G . P A 2 
H23B H 0.756813 0.456042 0.642672 0.068 Uiso 0.49(6) 1 calc R U P A 2 
C24Y C 0.7555(12) 0.3748(14) 0.7061(7) 0.074(4) Uani 0.49(6) 1 d G . P A 2 
H24B H 0.792664 0.394029 0.728206 0.089 Uiso 0.49(6) 1 calc R U P A 2 
C25Y C 0.7223(18) 0.3097(11) 0.7245(6) 0.076(5) Uani 0.49(6) 1 d G . P A 2 
H25B H 0.736863 0.284547 0.759213 0.092 Uiso 0.49(6) 1 calc R U P A 2 
C26Y C 0.668(2) 0.2815(8) 0.6921(7) 0.078(5) Uani 0.49(6) 1 d G . P A 2 
H26B H 0.645209 0.237078 0.704686 0.094 Uiso 0.49(6) 1 calc R U P A 2 
C27Y C 0.6466(16) 0.3184(10) 0.6413(6) 0.060(4) Uani 0.49(6) 1 d G . P A 2 
H27B H 0.609357 0.299091 0.619150 0.072 Uiso 0.49(6) 1 calc R U P A 2 
C28 C 0.68931(16) 0.37004(15) 0.51116(15) 0.0356(6) Uani 1 1 d . . . . . 
C29 C 0.75815(17) 0.35199(17) 0.50672(16) 0.0397(7) Uani 1 1 d . . . . . 
H29A H 0.788078 0.365813 0.537805 0.048 Uiso 1 1 calc R U . . . 
C30 C 0.7843(2) 0.3143(2) 0.45808(18) 0.0495(8) Uani 1 1 d . . . . . 
H30A H 0.831672 0.303703 0.455650 0.059 Uiso 1 1 calc R U . . . 
C31 C 0.7409(2) 0.29224(19) 0.41315(19) 0.0555(9) Uani 1 1 d . . . . . 
H31A H 0.758466 0.266691 0.379642 0.067 Uiso 1 1 calc R U . . . 
C32 C 0.6726(2) 0.3074(2) 0.4172(2) 0.0577(11) Uani 1 1 d . . . . . 
H32A H 0.642753 0.291764 0.386584 0.069 Uiso 1 1 calc R U . . . 
C33 C 0.64648(19) 0.34566(18) 0.46595(18) 0.0474(9) Uani 1 1 d . . . . . 
H33A H 0.598921 0.355223 0.468376 0.057 Uiso 1 1 calc R U . . . 
C41 C 0.57339(18) 0.67487(17) 0.60787(15) 0.0391(7) Uani 1 1 d D . . . . 
H41A H 0.528820 0.648159 0.603398 0.047 Uiso 0.48(3) 1 calc R U P B 1 
H41B H 0.529567 0.648465 0.598963 0.047 Uiso 0.52(3) 1 calc R U P B 2 
C42X C 0.5904(8) 0.6775(7) 0.6759(3) 0.039(3) Uani 0.48(3) 1 d DG . P B 1 
C43X C 0.6511(7) 0.6529(7) 0.7010(5) 0.047(3) Uani 0.48(3) 1 d G . P B 1 
H43A H 0.686752 0.634526 0.676637 0.056 Uiso 0.48(3) 1 calc R U P B 1 
C44X C 0.6595(9) 0.6551(6) 0.7618(5) 0.058(4) Uani 0.48(3) 1 d G . P B 1 
H44A H 0.701002 0.638264 0.778975 0.069 Uiso 0.48(3) 1 calc R U P B 1 
C45X C 0.6073(12) 0.6819(5) 0.7975(3) 0.059(4) Uani 0.48(3) 1 d G . P B 1 
H45A H 0.613123 0.683426 0.839064 0.071 Uiso 0.48(3) 1 calc R U P B 1 
C46X C 0.5467(11) 0.7065(6) 0.7724(4) 0.062(4) Uani 0.48(3) 1 d G . P B 1 
H46A H 0.510992 0.724849 0.796816 0.074 Uiso 0.48(3) 1 calc R U P B 1 
C47X C 0.5382(9) 0.7043(7) 0.7116(4) 0.052(3) Uani 0.48(3) 1 d G . P B 1 
H47A H 0.496741 0.721111 0.694479 0.063 Uiso 0.48(3) 1 calc R U P B 1 
C42Y C 0.5730(8) 0.6844(8) 0.6743(4) 0.051(3) Uani 0.52(3) 1 d DG . P B 2 
C43Y C 0.6321(8) 0.6709(10) 0.7064(4) 0.059(3) Uani 0.52(3) 1 d G . P B 2 
H43B H 0.673046 0.657774 0.686684 0.071 Uiso 0.52(3) 1 calc R U P B 2 
C44Y C 0.6311(10) 0.6767(11) 0.7675(4) 0.070(4) Uani 0.52(3) 1 d G . P B 2 
H44B H 0.671481 0.667521 0.789510 0.084 Uiso 0.52(3) 1 calc R U P B 2 
C45Y C 0.5712(13) 0.6960(8) 0.7964(4) 0.070(4) Uani 0.52(3) 1 d G . P B 2 
H45B H 0.570518 0.699953 0.838182 0.084 Uiso 0.52(3) 1 calc R U P B 2 
C46Y C 0.5121(12) 0.7095(6) 0.7643(6) 0.074(4) Uani 0.52(3) 1 d G . P B 2 
H46B H 0.471120 0.722637 0.784029 0.088 Uiso 0.52(3) 1 calc R U P B 2 
C47Y C 0.5130(10) 0.7037(8) 0.7032(6) 0.066(3) Uani 0.52(3) 1 d G . P B 2 
H47B H 0.472684 0.712890 0.681202 0.079 Uiso 0.52(3) 1 calc R U P B 2 
C48 C 0.56637(18) 0.75131(18) 0.57776(16) 0.0418(7) Uani 1 1 d . . . . . 
C49 C 0.5879(2) 0.81862(19) 0.6038(2) 0.0508(9) Uani 1 1 d . . . . . 
H49A H 0.608847 0.817891 0.641555 0.061 Uiso 1 1 calc R U . . . 
C50 C 0.5787(2) 0.8867(2) 0.5744(3) 0.0674(14) Uani 1 1 d . . . . . 
H50A H 0.592387 0.932181 0.592945 0.081 Uiso 1 1 calc R U . . . 
C51 C 0.5505(3) 0.8893(3) 0.5199(3) 0.0746(16) Uani 1 1 d . . . . . 
H51A H 0.545371 0.936230 0.500279 0.090 Uiso 1 1 calc R U . . . 
C52 C 0.5295(2) 0.8238(3) 0.4930(2) 0.0722(14) Uani 1 1 d . . . . . 
H52A H 0.510065 0.825465 0.454655 0.087 Uiso 1 1 calc R U . . . 
C53 C 0.5366(2) 0.7546(2) 0.52212(19) 0.0548(9) Uani 1 1 d . . . . . 
H53A H 0.521019 0.709705 0.503781 0.066 Uiso 1 1 calc R U . . . 
N1S N 0.39429(14) 0.44065(15) 0.38309(11) 0.0346(5) Uani 1 1 d . . . . . 
C1S C 0.52741(16) 0.39433(18) 0.35723(14) 0.0370(7) Uani 1 1 d . . . . . 
H1SA H 0.575093 0.395314 0.342991 0.044 Uiso 1 1 calc R U . . . 
H1SB H 0.519068 0.347474 0.379733 0.044 Uiso 1 1 calc R U . . . 
C2S C 0.47749(15) 0.40477(16) 0.30866(13) 0.0312(6) Uani 1 1 d . . . . . 
C3S C 0.49544(16) 0.39870(19) 0.24890(15) 0.0374(7) Uani 1 1 d . . . . . 
H3SA H 0.540554 0.384116 0.238842 0.045 Uiso 1 1 calc R U . . . 
C4S C 0.44903(19) 0.4135(2) 0.20414(15) 0.0447(8) Uani 1 1 d . . . . . 
H4SA H 0.462496 0.408558 0.164109 0.054 Uiso 1 1 calc R U . . . 
C5S C 0.38314(19) 0.4353(2) 0.21784(15) 0.0473(8) Uani 1 1 d . . . . . 
H5SA H 0.351256 0.445002 0.187263 0.057 Uiso 1 1 calc R U . . . 
C6S C 0.36382(16) 0.4430(2) 0.27644(14) 0.0388(7) Uani 1 1 d . . . . . 
H6SA H 0.318690 0.458000 0.286008 0.047 Uiso 1 1 calc R U . . . 
C7S C 0.41064(15) 0.42857(16) 0.32110(13) 0.0312(6) Uani 1 1 d . . . . . 
C8S C 0.3803(2) 0.3676(2) 0.41260(18) 0.0497(8) Uani 1 1 d . . . . . 
H8SA H 0.335667 0.348766 0.400122 0.074 Uiso 1 1 calc R U . . . 
H8SB H 0.380467 0.374791 0.455423 0.074 Uiso 1 1 calc R U . . . 
H8SC H 0.415643 0.331172 0.401732 0.074 Uiso 1 1 calc R U . . . 
C9S C 0.33504(18) 0.4902(2) 0.39275(16) 0.0443(8) Uani 1 1 d . . . . . 
H9SA H 0.293209 0.463477 0.381849 0.067 Uiso 1 1 calc R U . . . 
H9SB H 0.339672 0.535509 0.368411 0.067 Uiso 1 1 calc R U . . . 
H9SC H 0.332867 0.504611 0.434395 0.067 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 1.991(3) . ? 
Sc C1S 2.294(3) 2_665 ? 
Sc C1S 2.294(3) . ? 
Sc N1S 2.407(3) 2_665 ? 
Sc N1S 2.407(3) . ? 
N1 C1 1.281(5) . ? 
N2 C2 1.397(4) . ? 
N2 C1 1.409(3) . ? 
N2 C11 1.430(4) . ? 
C2 C2 1.330(7) 2_665 ? 
C11 C12 1.393(4) . ? 
C11 C16 1.407(4) . ? 
C12 C13 1.384(4) . ? 
C12 C21 1.530(4) . ? 
C13 C14 1.408(4) . ? 
C14 C15 1.387(4) . ? 
C14 C17 1.516(4) . ? 
C15 C16 1.401(4) . ? 
C16 C41 1.516(4) . ? 
C17 C18 1.523(4) . ? 
C17 C19 1.527(5) . ? 
C21 C28 1.517(5) . ? 
C21 C22Y 1.521(11) . ? 
C21 C22X 1.575(10) . ? 
C22X C23X 1.3900 . ? 
C22X C27X 1.3900 . ? 
C23X C24X 1.3900 . ? 
C24X C25X 1.3900 . ? 
C25X C26X 1.3900 . ? 
C26X C27X 1.3900 . ? 
C22Y C23Y 1.3900 . ? 
C22Y C27Y 1.3900 . ? 
C23Y C24Y 1.3900 . ? 
C24Y C25Y 1.3900 . ? 
C25Y C26Y 1.3900 . ? 
C26Y C27Y 1.3900 . ? 
C28 C29 1.392(5) . ? 
C28 C33 1.395(4) . ? 
C29 C30 1.389(5) . ? 
C30 C31 1.384(6) . ? 
C31 C32 1.371(6) . ? 
C32 C33 1.396(6) . ? 
C41 C42Y 1.516(9) . ? 
C41 C48 1.526(5) . ? 
C41 C42X 1.581(7) . ? 
C42X C43X 1.3900 . ? 
C42X C47X 1.3900 . ? 
C43X C44X 1.3900 . ? 
C44X C45X 1.3900 . ? 
C45X C46X 1.3900 . ? 
C46X C47X 1.3900 . ? 
C42Y C43Y 1.3900 . ? 
C42Y C47Y 1.3900 . ? 
C43Y C44Y 1.3900 . ? 
C44Y C45Y 1.3900 . ? 
C45Y C46Y 1.3900 . ? 
C46Y C47Y 1.3900 . ? 
C48 C53 1.393(6) . ? 
C48 C49 1.399(5) . ? 
C49 C50 1.393(6) . ? 
C50 C51 1.356(9) . ? 
C51 C52 1.378(9) . ? 
C52 C53 1.402(6) . ? 
N1S C7S 1.459(4) . ? 
N1S C9S 1.475(5) . ? 
N1S C8S 1.485(4) . ? 
C1S C2S 1.486(4) . ? 
C2S C3S 1.405(5) . ? 
C2S C7S 1.407(4) . ? 
C3S C4S 1.389(5) . ? 
C4S C5S 1.385(5) . ? 
C5S C6S 1.390(5) . ? 
C6S C7S 1.391(4) . ? 
  
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 121.66(8) . 2_665 ? 
N1 Sc C1S 121.66(8) . . ? 
C1S Sc C1S 116.68(16) 2_665 . ? 
N1 Sc N1S 104.86(6) . 2_665 ? 
C1S Sc N1S 73.08(10) 2_665 2_665 ? 
C1S Sc N1S 91.25(11) . 2_665 ? 
N1 Sc N1S 104.86(6) . . ? 
C1S Sc N1S 91.25(11) 2_665 . ? 
C1S Sc N1S 73.08(10) . . ? 
N1S Sc N1S 150.28(13) 2_665 . ? 
C1 N1 Sc 180.0 . . ? 
C2 N2 C1 111.3(2) . . ? 
C2 N2 C11 123.7(2) . . ? 
C1 N2 C11 124.3(2) . . ? 
N1 C1 N2 129.14(15) . 2_665 ? 
N1 C1 N2 129.14(15) . . ? 
N2 C1 N2 101.7(3) 2_665 . ? 
C2 C2 N2 107.84(16) 2_665 . ? 
C12 C11 C16 121.9(3) . . ? 
C12 C11 N2 119.6(2) . . ? 
C16 C11 N2 118.4(3) . . ? 
C13 C12 C11 118.2(2) . . ? 
C13 C12 C21 122.2(3) . . ? 
C11 C12 C21 119.4(3) . . ? 
C12 C13 C14 121.9(3) . . ? 
C15 C14 C13 118.2(3) . . ? 
C15 C14 C17 120.4(2) . . ? 
C13 C14 C17 121.3(3) . . ? 
C14 C15 C16 121.9(3) . . ? 
C15 C16 C11 117.7(3) . . ? 
C15 C16 C41 121.8(2) . . ? 
C11 C16 C41 120.4(3) . . ? 
C14 C17 C18 110.1(2) . . ? 
C14 C17 C19 112.3(3) . . ? 
C18 C17 C19 110.7(3) . . ? 
C28 C21 C22Y 114.3(8) . . ? 
C28 C21 C12 113.7(3) . . ? 
C22Y C21 C12 112.2(7) . . ? 
C28 C21 C22X 107.3(8) . . ? 
C12 C21 C22X 110.8(6) . . ? 
C23X C22X C27X 120.0 . . ? 
C23X C22X C21 122.6(8) . . ? 
C27X C22X C21 117.3(8) . . ? 
C24X C23X C22X 120.0 . . ? 
C23X C24X C25X 120.0 . . ? 
C24X C25X C26X 120.0 . . ? 
C27X C26X C25X 120.0 . . ? 
C26X C27X C22X 120.0 . . ? 
C23Y C22Y C27Y 120.0 . . ? 
C23Y C22Y C21 123.2(9) . . ? 
C27Y C22Y C21 116.3(10) . . ? 
C22Y C23Y C24Y 120.0 . . ? 
C23Y C24Y C25Y 120.0 . . ? 
C24Y C25Y C26Y 120.0 . . ? 
C27Y C26Y C25Y 120.0 . . ? 
C26Y C27Y C22Y 120.0 . . ? 
C29 C28 C33 117.4(3) . . ? 
C29 C28 C21 123.1(3) . . ? 
C33 C28 C21 119.6(3) . . ? 
C30 C29 C28 121.8(3) . . ? 
C31 C30 C29 119.6(4) . . ? 
C32 C31 C30 119.7(4) . . ? 
C31 C32 C33 120.5(3) . . ? 
C28 C33 C32 120.9(4) . . ? 
C16 C41 C42Y 118.5(7) . . ? 
C16 C41 C48 113.3(3) . . ? 
C42Y C41 C48 110.2(6) . . ? 
C16 C41 C42X 105.7(5) . . ? 
C48 C41 C42X 115.5(5) . . ? 
C43X C42X C47X 120.0 . . ? 
C43X C42X C41 124.9(6) . . ? 
C47X C42X C41 115.1(6) . . ? 
C42X C43X C44X 120.0 . . ? 
C43X C44X C45X 120.0 . . ? 
C46X C45X C44X 120.0 . . ? 
C45X C46X C47X 120.0 . . ? 
C46X C47X C42X 120.0 . . ? 
C43Y C42Y C47Y 120.0 . . ? 
C43Y C42Y C41 119.9(7) . . ? 
C47Y C42Y C41 120.0(7) . . ? 
C42Y C43Y C44Y 120.0 . . ? 
C45Y C44Y C43Y 120.0 . . ? 
C44Y C45Y C46Y 120.0 . . ? 
C47Y C46Y C45Y 120.0 . . ? 
C46Y C47Y C42Y 120.0 . . ? 
C53 C48 C49 118.3(4) . . ? 
C53 C48 C41 118.8(3) . . ? 
C49 C48 C41 123.0(4) . . ? 
C50 C49 C48 120.0(5) . . ? 
C51 C50 C49 121.4(5) . . ? 
C50 C51 C52 119.8(4) . . ? 
C51 C52 C53 120.1(5) . . ? 
C48 C53 C52 120.4(5) . . ? 
C7S N1S C9S 113.9(3) . . ? 
C7S N1S C8S 110.3(3) . . ? 
C9S N1S C8S 108.0(3) . . ? 
C7S N1S Sc 97.03(18) . . ? 
C9S N1S Sc 112.3(2) . . ? 
C8S N1S Sc 115.2(2) . . ? 
C2S C1S Sc 97.63(18) . . ? 
C3S C2S C7S 116.8(3) . . ? 
C3S C2S C1S 122.7(3) . . ? 
C7S C2S C1S 120.2(3) . . ? 
C4S C3S C2S 121.8(3) . . ? 
C5S C4S C3S 120.0(3) . . ? 
C4S C5S C6S 119.8(3) . . ? 
C5S C6S C7S 119.9(3) . . ? 
C6S C7S C2S 121.6(3) . . ? 
C6S C7S N1S 122.0(3) . . ? 
C2S C7S N1S 116.3(3) . . ? 
  
_refine_diff_density_max    0.178 
_refine_diff_density_min   -0.348 
_refine_diff_density_rms    0.041 
  
  
  
  
