#------------------------------------------------------------------------------
#$Date: 2024-08-31 00:18:09 +0200 (Sat 31 de Aug de 2024) $
#$Revision: 294297 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/24/1572423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572423
loop_
_publ_author_name
'Queen, Joshua D.'
'Rajabi, Ahmadreza'
'Goudzwaard, Quinn E.'
'Yuan, Qiong'
'Nguyen, Dang Khoa'
'Ziller, Joseph W.'
'Furche, Filipp'
'Xi, Zhenfeng'
'Evans, William J.'
_publ_section_title
;
 Dinitrogen Reduction Chemistry with Scandium Provides a Complex with Two
 Side-on (N=N)2− Ligands Bound to One Metal:
 (C5Me5)Sc[(µ-η2:η2-N2)Sc(C5Me5)2]2
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC03977G
_journal_year                    2024
_chemical_formula_moiety         'C50 H75 N4 Sc3'
_chemical_formula_sum            'C50 H75 N4 Sc3'
_chemical_formula_weight         867.02
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-10 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.166(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.206(8)
_cell_length_b                   9.8953(19)
_cell_length_c                   25.757(5)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.21
_cell_volume                     9616(3)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            117494
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_min         1.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         14552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+8.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10089
_reflns_number_total             14552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03977g3.cif
_cod_data_source_block           jdq12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572423
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.977
_exptl_absorpt_special_details
; 
Reflections not merged 
120977 Corrected reflections written to file jdq12_0m.hkl 
Estimated minimum and maximum transmission:  0.7893  0.8724 
The ratio of these values is more reliable than their absolute values! 
Additional spherical absorption correction applied with mu*r =  0.0920 
Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.57656(2) 0.29791(3) 0.65222(2) 0.01844(7) Uani 1 1 d . . . . .
Sc2 Sc 0.66203(2) 0.39943(3) 0.62771(2) 0.01961(8) Uani 1 1 d . . . . .
Sc3 Sc 0.64282(2) 0.21003(3) 0.47284(2) 0.01986(8) Uani 1 1 d . . . . .
N1 N 0.62130(4) 0.28532(14) 0.63555(6) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.62162(4) 0.39918(14) 0.65496(6) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.66714(4) 0.32420(14) 0.55361(7) 0.0238(3) Uani 1 1 d . . . . .
N4 N 0.63501(4) 0.33447(14) 0.53519(6) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.62007(5) 0.16110(19) 0.73942(8) 0.0260(4) Uani 1 1 d . . . . .
C2 C 0.60742(5) 0.2636(2) 0.76236(8) 0.0276(4) Uani 1 1 d . . . . .
C3 C 0.57110(5) 0.2389(2) 0.74243(9) 0.0290(4) Uani 1 1 d . . . . .
C4 C 0.56119(5) 0.1214(2) 0.70665(9) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.59131(5) 0.07588(18) 0.70351(8) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.65774(6) 0.1396(2) 0.75414(10) 0.0392(5) Uani 1 1 d . . . . .
H6A H 0.6688 0.2270 0.7555 0.059 Uiso 1 1 calc R U . . .
H6B H 0.6584 0.0826 0.7236 0.059 Uiso 1 1 calc R U . . .
H6C H 0.6707 0.0950 0.7929 0.059 Uiso 1 1 calc R U . . .
C7 C 0.62846(7) 0.3725(2) 0.80570(10) 0.0430(5) Uani 1 1 d . . . . .
H7A H 0.6537 0.3600 0.8187 0.064 Uiso 1 1 calc R U . . .
H7B H 0.6247 0.3677 0.8402 0.064 Uiso 1 1 calc R U . . .
H7C H 0.6207 0.4609 0.7866 0.064 Uiso 1 1 calc R U . . .
C8 C 0.54999(7) 0.3122(3) 0.76561(11) 0.0475(6) Uani 1 1 d . . . . .
H8A H 0.5258 0.2765 0.7464 0.071 Uiso 1 1 calc R U . . .
H8B H 0.5494 0.4088 0.7568 0.071 Uiso 1 1 calc R U . . .
H8C H 0.5610 0.2992 0.8087 0.071 Uiso 1 1 calc R U . . .
C9 C 0.52755(6) 0.0415(3) 0.68488(12) 0.0501(6) Uani 1 1 d . . . . .
H9A H 0.5184 0.0178 0.6430 0.075 Uiso 1 1 calc R U . . .
H9B H 0.5099 0.0958 0.6890 0.075 Uiso 1 1 calc R U . . .
H9C H 0.5324 -0.0413 0.7085 0.075 Uiso 1 1 calc R U . . .
C10 C 0.59288(7) -0.0474(2) 0.67133(10) 0.0434(6) Uani 1 1 d . . . . .
H10A H 0.5978 -0.1267 0.6970 0.065 Uiso 1 1 calc R U . . .
H10B H 0.6118 -0.0369 0.6610 0.065 Uiso 1 1 calc R U . . .
H10C H 0.5701 -0.0594 0.6350 0.065 Uiso 1 1 calc R U . . .
C11 C 0.54956(5) 0.47805(19) 0.57475(8) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.53932(5) 0.3549(2) 0.54432(8) 0.0278(4) Uani 1 1 d . . . . .
C13 C 0.51702(5) 0.28720(18) 0.56182(8) 0.0269(4) Uani 1 1 d . . . . .
C14 C 0.51296(5) 0.37127(18) 0.60243(8) 0.0255(4) Uani 1 1 d . . . . .
C15 C 0.53403(5) 0.48781(17) 0.61183(8) 0.0263(4) Uani 1 1 d . . . . .
C16 C 0.57039(6) 0.5856(2) 0.56483(11) 0.0463(6) Uani 1 1 d . . . . .
H16A H 0.5888 0.5437 0.5583 0.069 Uiso 1 1 calc R U . . .
H16B H 0.5815 0.6446 0.5998 0.069 Uiso 1 1 calc R U . . .
H16C H 0.5545 0.6391 0.5298 0.069 Uiso 1 1 calc R U . . .
C17 C 0.54652(6) 0.3132(3) 0.49527(9) 0.0458(6) Uani 1 1 d . . . . .
H17A H 0.5341 0.3742 0.4613 0.069 Uiso 1 1 calc R U . . .
H17B H 0.5381 0.2205 0.4830 0.069 Uiso 1 1 calc R U . . .
H17C H 0.5721 0.3175 0.5094 0.069 Uiso 1 1 calc R U . . .
C18 C 0.49755(6) 0.1580(2) 0.53544(11) 0.0431(6) Uani 1 1 d . . . . .
H18A H 0.4842 0.1663 0.4920 0.065 Uiso 1 1 calc R U . . .
H18B H 0.4811 0.1395 0.5507 0.065 Uiso 1 1 calc R U . . .
H18C H 0.5146 0.0836 0.5464 0.065 Uiso 1 1 calc R U . . .
C19 C 0.48585(5) 0.3540(2) 0.62244(11) 0.0390(5) Uani 1 1 d . . . . .
H19A H 0.4919 0.4124 0.6568 0.059 Uiso 1 1 calc R U . . .
H19B H 0.4856 0.2595 0.6336 0.059 Uiso 1 1 calc R U . . .
H19C H 0.4624 0.3787 0.5900 0.059 Uiso 1 1 calc R U . . .
C20 C 0.53778(6) 0.6051(2) 0.65131(11) 0.0425(5) Uani 1 1 d . . . . .
H20A H 0.5281 0.6866 0.6271 0.064 Uiso 1 1 calc R U . . .
H20B H 0.5629 0.6193 0.6798 0.064 Uiso 1 1 calc R U . . .
H20C H 0.5248 0.5862 0.6729 0.064 Uiso 1 1 calc R U . . .
C21 C 0.72254(5) 0.4322(2) 0.71174(10) 0.0376(5) Uani 1 1 d . . . . .
C22 C 0.72305(5) 0.4843(2) 0.66204(10) 0.0368(5) Uani 1 1 d . . . . .
C23 C 0.70049(6) 0.5963(2) 0.64191(9) 0.0351(5) Uani 1 1 d . . . . .
C24 C 0.68597(5) 0.6140(2) 0.67994(10) 0.0355(5) Uani 1 1 d . . . . .
C25 C 0.70057(6) 0.5133(2) 0.72423(9) 0.0349(5) Uani 1 1 d . . . . .
C26 C 0.74394(7) 0.3138(3) 0.74899(13) 0.0688(9) Uani 1 1 d . . . . .
H26A H 0.7301 0.2645 0.7638 0.103 Uiso 1 1 calc R U . . .
H26B H 0.7659 0.3469 0.7827 0.103 Uiso 1 1 calc R U . . .
H26C H 0.7496 0.2534 0.7247 0.103 Uiso 1 1 calc R U . . .
C27 C 0.74579(7) 0.4350(3) 0.63659(15) 0.0672(9) Uani 1 1 d . . . . .
H27A H 0.7644 0.3758 0.6654 0.101 Uiso 1 1 calc R U . . .
H27B H 0.7566 0.5125 0.6279 0.101 Uiso 1 1 calc R U . . .
H27C H 0.7311 0.3846 0.5999 0.101 Uiso 1 1 calc R U . . .
C28 C 0.69502(9) 0.6901(3) 0.59216(13) 0.0697(9) Uani 1 1 d . . . . .
H28A H 0.6983 0.6401 0.5624 0.105 Uiso 1 1 calc R U . . .
H28B H 0.7122 0.7641 0.6080 0.105 Uiso 1 1 calc R U . . .
H28C H 0.6709 0.7270 0.5737 0.105 Uiso 1 1 calc R U . . .
C29 C 0.66179(7) 0.7249(3) 0.67793(15) 0.0665(9) Uani 1 1 d . . . . .
H29A H 0.6490 0.7621 0.6376 0.100 Uiso 1 1 calc R U . . .
H29B H 0.6758 0.7965 0.7058 0.100 Uiso 1 1 calc R U . . .
H29C H 0.6447 0.6886 0.6890 0.100 Uiso 1 1 calc R U . . .
C30 C 0.69539(9) 0.5067(3) 0.77744(12) 0.0697(9) Uani 1 1 d . . . . .
H30A H 0.6703 0.5221 0.7652 0.105 Uiso 1 1 calc R U . . .
H30B H 0.7099 0.5763 0.8061 0.105 Uiso 1 1 calc R U . . .
H30C H 0.7025 0.4174 0.7960 0.105 Uiso 1 1 calc R U . . .
C31 C 0.68219(5) 0.01165(19) 0.51846(9) 0.0297(4) Uani 1 1 d . . . . .
C32 C 0.66546(5) 0.03488(17) 0.55304(8) 0.0266(4) Uani 1 1 d . . . . .
C33 C 0.62888(5) 0.01056(17) 0.51682(9) 0.0262(4) Uani 1 1 d . . . . .
C34 C 0.62316(5) -0.03000(18) 0.45999(9) 0.0292(4) Uani 1 1 d . . . . .
C35 C 0.65616(6) -0.03231(18) 0.46151(9) 0.0308(4) Uani 1 1 d . . . . .
C36 C 0.72125(6) 0.0230(3) 0.54026(12) 0.0480(6) Uani 1 1 d . . . . .
H36A H 0.7333 -0.0572 0.5637 0.072 Uiso 1 1 calc R U . . .
H36B H 0.7305 0.1038 0.5651 0.072 Uiso 1 1 calc R U . . .
H36C H 0.7254 0.0298 0.5062 0.072 Uiso 1 1 calc R U . . .
C37 C 0.68379(6) 0.0710(2) 0.61757(9) 0.0399(5) Uani 1 1 d . . . . .
H37A H 0.6665 0.1079 0.6280 0.060 Uiso 1 1 calc R U . . .
H37B H 0.7021 0.1387 0.6256 0.060 Uiso 1 1 calc R U . . .
H37C H 0.6947 -0.0101 0.6414 0.060 Uiso 1 1 calc R U . . .
C38 C 0.60122(6) 0.0102(2) 0.53590(11) 0.0372(5) Uani 1 1 d . . . . .
H38A H 0.6002 -0.0794 0.5512 0.056 Uiso 1 1 calc R U . . .
H38B H 0.5781 0.0320 0.5018 0.056 Uiso 1 1 calc R U . . .
H38C H 0.6073 0.0778 0.5672 0.056 Uiso 1 1 calc R U . . .
C39 C 0.58835(6) -0.0806(2) 0.41110(11) 0.0457(6) Uani 1 1 d . . . . .
H39A H 0.5910 -0.1055 0.3766 0.069 Uiso 1 1 calc R U . . .
H39B H 0.5704 -0.0094 0.3998 0.069 Uiso 1 1 calc R U . . .
H39C H 0.5809 -0.1600 0.4250 0.069 Uiso 1 1 calc R U . . .
C40 C 0.66397(7) -0.0942(2) 0.41588(11) 0.0473(6) Uani 1 1 d . . . . .
H40A H 0.6715 -0.1882 0.4267 0.071 Uiso 1 1 calc R U . . .
H40B H 0.6829 -0.0431 0.4143 0.071 Uiso 1 1 calc R U . . .
H40C H 0.6426 -0.0916 0.3768 0.071 Uiso 1 1 calc R U . . .
C41 C 0.65853(5) 0.3979(2) 0.42622(9) 0.0305(4) Uani 1 1 d . . . . .
C42 C 0.65513(6) 0.2809(2) 0.39193(10) 0.0374(5) Uani 1 1 d . . . . .
C43 C 0.61932(6) 0.2413(2) 0.36318(9) 0.0363(5) Uani 1 1 d . . . . .
C44 C 0.60068(5) 0.3309(2) 0.38105(8) 0.0297(4) Uani 1 1 d . . . . .
C45 C 0.62479(5) 0.42902(18) 0.41887(8) 0.0253(4) Uani 1 1 d . . . . .
C46 C 0.69159(6) 0.4798(2) 0.45841(12) 0.0461(6) Uani 1 1 d . . . . .
H46A H 0.6882 0.5492 0.4823 0.069 Uiso 1 1 calc R U . . .
H46B H 0.6970 0.5233 0.4295 0.069 Uiso 1 1 calc R U . . .
H46C H 0.7113 0.4208 0.4845 0.069 Uiso 1 1 calc R U . . .
C47 C 0.68436(8) 0.2261(3) 0.38216(14) 0.0607(8) Uani 1 1 d . . . . .
H47A H 0.6751 0.1525 0.3530 0.091 Uiso 1 1 calc R U . . .
H47B H 0.7036 0.1917 0.4198 0.091 Uiso 1 1 calc R U . . .
H47C H 0.6935 0.2982 0.3672 0.091 Uiso 1 1 calc R U . . .
C48 C 0.60215(9) 0.1397(3) 0.31461(10) 0.0605(8) Uani 1 1 d . . . . .
H48A H 0.5912 0.1858 0.2761 0.091 Uiso 1 1 calc R U . . .
H48B H 0.5839 0.0907 0.3192 0.091 Uiso 1 1 calc R U . . .
H48C H 0.6200 0.0758 0.3167 0.091 Uiso 1 1 calc R U . . .
C49 C 0.56169(6) 0.3274(3) 0.35924(10) 0.0439(5) Uani 1 1 d . . . . .
H49A H 0.5568 0.3671 0.3893 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5534 0.2335 0.3519 0.066 Uiso 1 1 calc R U . . .
H49C H 0.5493 0.3792 0.3222 0.066 Uiso 1 1 calc R U . . .
C50 C 0.61533(6) 0.5498(2) 0.44295(9) 0.0336(4) Uani 1 1 d . . . . .
H50A H 0.6015 0.6130 0.4105 0.050 Uiso 1 1 calc R U . . .
H50B H 0.6370 0.5943 0.4727 0.050 Uiso 1 1 calc R U . . .
H50C H 0.6012 0.5214 0.4615 0.050 Uiso 1 1 calc R U . . .
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'
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
N2 Sc1 N1 32.94(5) . . ?
N2 Sc1 C15 97.72(6) . . ?
N1 Sc1 C15 120.60(6) . . ?
N2 Sc1 C5 113.57(6) . . ?
N1 Sc1 C5 91.84(6) . . ?
C15 Sc1 C5 147.27(7) . . ?
N2 Sc1 C13 123.63(6) . . ?
N1 Sc1 C13 115.12(6) . . ?
C15 Sc1 C13 54.75(6) . . ?
C5 Sc1 C13 109.88(7) . . ?
N2 Sc1 C11 75.99(6) . . ?
N1 Sc1 C11 89.85(6) . . ?
C15 Sc1 C11 32.99(6) . . ?
C5 Sc1 C11 162.75(7) . . ?
C13 Sc1 C11 54.34(6) . . ?
N2 Sc1 C2 92.99(6) . . ?
N1 Sc1 C2 100.49(6) . . ?
C15 Sc1 C2 117.13(6) . . ?
C5 Sc1 C2 54.49(6) . . ?
C13 Sc1 C2 142.27(7) . . ?
C11 Sc1 C2 141.78(7) . . ?
N2 Sc1 C12 90.76(6) . . ?
N1 Sc1 C12 86.91(6) . . ?
C15 Sc1 C12 54.47(6) . . ?
C5 Sc1 C12 130.51(7) . . ?
C13 Sc1 C12 32.91(6) . . ?
C11 Sc1 C12 32.46(6) . . ?
C2 Sc1 C12 171.27(6) . . ?
N2 Sc1 C14 128.91(6) . . ?
N1 Sc1 C14 140.56(6) . . ?
C15 Sc1 C14 32.98(6) . . ?
C5 Sc1 C14 117.49(6) . . ?
C13 Sc1 C14 32.83(6) . . ?
C11 Sc1 C14 54.31(6) . . ?
C2 Sc1 C14 117.71(6) . . ?
C12 Sc1 C14 54.27(6) . . ?
N2 Sc1 C1 87.19(6) . . ?
N1 Sc1 C1 78.23(6) . . ?
C15 Sc1 C1 149.84(6) . . ?
C5 Sc1 C1 32.83(6) . . ?
C13 Sc1 C1 142.67(7) . . ?
C11 Sc1 C1 162.50(6) . . ?
C2 Sc1 C1 32.71(6) . . ?
C12 Sc1 C1 155.61(6) . . ?
C14 Sc1 C1 140.36(6) . . ?
N2 Sc1 C3 124.48(6) . . ?
N1 Sc1 C3 131.33(6) . . ?
C15 Sc1 C3 100.34(6) . . ?
C5 Sc1 C3 54.42(6) . . ?
C13 Sc1 C3 109.52(7) . . ?
C11 Sc1 C3 133.24(7) . . ?
C2 Sc1 C3 32.75(6) . . ?
C12 Sc1 C3 141.11(7) . . ?
C14 Sc1 C3 88.09(6) . . ?
C1 Sc1 C3 54.17(6) . . ?
N2 Sc1 C4 141.28(6) . . ?
N1 Sc1 C4 124.69(6) . . ?
C15 Sc1 C4 114.61(7) . . ?
C5 Sc1 C4 32.86(6) . . ?
C13 Sc1 C4 93.34(7) . . ?
C11 Sc1 C4 142.21(6) . . ?
C2 Sc1 C4 54.18(7) . . ?
C12 Sc1 C4 124.88(7) . . ?
C14 Sc1 C4 87.99(6) . . ?
C1 Sc1 C4 54.14(6) . . ?
C3 Sc1 C4 32.60(7) . . ?
N3 Sc2 N2 136.78(6) . . ?
N3 Sc2 N4 33.04(6) . . ?
N2 Sc2 N4 105.42(6) . . ?
N3 Sc2 N1 109.76(6) . . ?
N2 Sc2 N1 32.79(5) . . ?
N4 Sc2 N1 85.53(6) . . ?
N3 Sc2 C24 125.84(7) . . ?
N2 Sc2 C24 90.82(6) . . ?
N4 Sc2 C24 135.45(7) . . ?
N1 Sc2 C24 122.70(7) . . ?
N3 Sc2 C23 92.97(7) . . ?
N2 Sc2 C23 122.74(7) . . ?
N4 Sc2 C23 110.98(6) . . ?
N1 Sc2 C23 155.45(7) . . ?
C24 Sc2 C23 33.22(7) . . ?
N3 Sc2 C21 107.42(7) . . ?
N2 Sc2 C21 112.97(7) . . ?
N4 Sc2 C21 140.45(7) . . ?
N1 Sc2 C21 122.92(7) . . ?
C24 Sc2 C21 54.80(7) . . ?
C23 Sc2 C21 54.46(7) . . ?
N3 Sc2 C22 83.29(6) . . ?
N2 Sc2 C22 139.91(6) . . ?
N4 Sc2 C22 113.55(7) . . ?
N1 Sc2 C22 155.02(7) . . ?
C24 Sc2 C22 54.68(7) . . ?
C23 Sc2 C22 32.80(7) . . ?
C21 Sc2 C22 32.59(8) . . ?
N3 Sc2 C25 137.15(7) . . ?
N2 Sc2 C25 85.97(6) . . ?
N4 Sc2 C25 165.48(6) . . ?
N1 Sc2 C25 108.61(6) . . ?
C24 Sc2 C25 33.16(7) . . ?
C23 Sc2 C25 54.57(7) . . ?
C21 Sc2 C25 32.68(7) . . ?
C22 Sc2 C25 54.09(7) . . ?
N3 Sc3 N4 33.19(6) . . ?
N3 Sc3 C44 117.21(6) . . ?
N4 Sc3 C44 97.17(6) . . ?
N3 Sc3 C41 87.39(7) . . ?
N4 Sc3 C41 96.35(6) . . ?
C44 Sc3 C41 54.80(7) . . ?
N3 Sc3 C45 87.42(6) . . ?
N4 Sc3 C45 78.49(6) . . ?
C44 Sc3 C45 33.00(6) . . ?
C41 Sc3 C45 32.98(6) . . ?
N3 Sc3 C31 93.37(6) . . ?
N4 Sc3 C31 114.49(6) . . ?
C44 Sc3 C31 147.94(7) . . ?
C41 Sc3 C31 122.34(7) . . ?
C45 Sc3 C31 155.29(6) . . ?
N3 Sc3 C42 117.46(7) . . ?
N4 Sc3 C42 129.15(6) . . ?
C44 Sc3 C42 54.74(7) . . ?
C41 Sc3 C42 33.18(7) . . ?
C45 Sc3 C42 54.75(6) . . ?
C31 Sc3 C42 104.01(7) . . ?
N3 Sc3 C34 127.38(6) . . ?
N4 Sc3 C34 118.19(6) . . ?
C44 Sc3 C34 106.81(7) . . ?
C41 Sc3 C34 143.77(7) . . ?
C45 Sc3 C34 139.79(7) . . ?
C31 Sc3 C34 54.55(7) . . ?
C42 Sc3 C34 110.84(7) . . ?
N3 Sc3 C33 95.12(6) . . ?
N4 Sc3 C33 87.37(6) . . ?
C44 Sc3 C33 126.03(7) . . ?
C41 Sc3 C33 176.10(6) . . ?
C45 Sc3 C33 149.95(6) . . ?
C31 Sc3 C33 54.61(6) . . ?
C42 Sc3 C33 143.27(7) . . ?
C34 Sc3 C33 33.10(6) . . ?
N3 Sc3 C32 75.75(6) . . ?
N4 Sc3 C32 85.50(6) . . ?
C44 Sc3 C32 158.77(7) . . ?
C41 Sc3 C32 146.08(7) . . ?
C45 Sc3 C32 162.85(6) . . ?
C31 Sc3 C32 32.91(6) . . ?
C42 Sc3 C32 136.83(7) . . ?
C34 Sc3 C32 54.52(6) . . ?
C33 Sc3 C32 32.82(6) . . ?
N3 Sc3 C43 140.02(7) . . ?
N4 Sc3 C43 129.57(6) . . ?
C44 Sc3 C43 32.99(7) . . ?
C41 Sc3 C43 54.51(7) . . ?
C45 Sc3 C43 54.49(6) . . ?
C31 Sc3 C43 115.92(7) . . ?
C42 Sc3 C43 32.67(8) . . ?
C34 Sc3 C43 92.47(7) . . ?
C33 Sc3 C43 123.64(7) . . ?
C32 Sc3 C43 142.65(7) . . ?
N3 Sc3 C35 125.75(6) . . ?
N4 Sc3 C35 138.71(6) . . ?
C44 Sc3 C35 116.91(7) . . ?
C41 Sc3 C35 121.73(7) . . ?
C45 Sc3 C35 142.46(6) . . ?
C31 Sc3 C35 32.82(7) . . ?
C42 Sc3 C35 90.98(7) . . ?
C34 Sc3 C35 32.64(6) . . ?
C33 Sc3 C35 54.37(6) . . ?
C32 Sc3 C35 54.27(6) . . ?
C43 Sc3 C35 88.67(7) . . ?
N2 N1 Sc1 72.70(10) . . ?
N2 N1 Sc2 73.37(10) . . ?
Sc1 N1 Sc2 145.28(7) . . ?
N1 N2 Sc1 74.35(10) . . ?
N1 N2 Sc2 73.84(10) . . ?
Sc1 N2 Sc2 147.35(7) . . ?
N4 N3 Sc3 75.05(10) . . ?
N4 N3 Sc2 74.38(10) . . ?
Sc3 N3 Sc2 145.97(8) . . ?
N3 N4 Sc3 71.77(10) . . ?
N3 N4 Sc2 72.57(10) . . ?
Sc3 N4 Sc2 141.36(7) . . ?
C5 C1 C2 107.88(17) . . ?
C5 C1 C6 125.68(19) . . ?
C2 C1 C6 126.28(19) . . ?
C5 C1 Sc1 72.51(10) . . ?
C2 C1 Sc1 73.32(10) . . ?
C6 C1 Sc1 123.48(12) . . ?
C1 C2 C3 108.16(17) . . ?
C1 C2 C7 127.67(19) . . ?
C3 C2 C7 123.86(18) . . ?
C1 C2 Sc1 73.96(10) . . ?
C3 C2 Sc1 74.22(11) . . ?
C7 C2 Sc1 122.82(14) . . ?
C4 C3 C2 107.94(17) . . ?
C4 C3 C8 127.4(2) . . ?
C2 C3 C8 123.7(2) . . ?
C4 C3 Sc1 73.96(11) . . ?
C2 C3 Sc1 73.03(11) . . ?
C8 C3 Sc1 127.22(14) . . ?
C3 C4 C5 107.70(17) . . ?
C3 C4 C9 127.3(2) . . ?
C5 C4 C9 124.0(2) . . ?
C3 C4 Sc1 73.44(11) . . ?
C5 C4 Sc1 71.97(10) . . ?
C9 C4 Sc1 128.74(14) . . ?
C1 C5 C4 108.23(17) . . ?
C1 C5 C10 126.00(19) . . ?
C4 C5 C10 125.6(2) . . ?
C1 C5 Sc1 74.66(10) . . ?
C4 C5 Sc1 75.17(11) . . ?
C10 C5 Sc1 119.77(13) . . ?
C12 C11 C15 108.28(17) . . ?
C12 C11 C16 125.2(2) . . ?
C15 C11 C16 126.23(19) . . ?
C12 C11 Sc1 73.94(10) . . ?
C15 C11 Sc1 72.54(10) . . ?
C16 C11 Sc1 123.96(13) . . ?
C11 C12 C13 108.20(17) . . ?
C11 C12 C17 125.0(2) . . ?
C13 C12 C17 126.2(2) . . ?
C11 C12 Sc1 73.60(10) . . ?
C13 C12 Sc1 73.08(10) . . ?
C17 C12 Sc1 126.04(13) . . ?
C14 C13 C12 107.84(16) . . ?
C14 C13 C18 126.38(19) . . ?
C12 C13 C18 125.32(19) . . ?
C14 C13 Sc1 74.17(10) . . ?
C12 C13 Sc1 74.00(10) . . ?
C18 C13 Sc1 123.74(13) . . ?
C13 C14 C15 107.76(17) . . ?
C13 C14 C19 125.87(18) . . ?
C15 C14 C19 125.34(18) . . ?
C13 C14 Sc1 73.00(10) . . ?
C15 C14 Sc1 72.26(10) . . ?
C19 C14 Sc1 129.43(14) . . ?
C11 C15 C14 107.84(16) . . ?
C11 C15 C20 125.55(18) . . ?
C14 C15 C20 126.52(19) . . ?
C11 C15 Sc1 74.47(10) . . ?
C14 C15 Sc1 74.76(10) . . ?
C20 C15 Sc1 119.36(13) . . ?
C22 C21 C25 108.46(19) . . ?
C22 C21 C26 126.4(2) . . ?
C25 C21 C26 125.0(2) . . ?
C22 C21 Sc2 74.14(12) . . ?
C25 C21 Sc2 74.28(11) . . ?
C26 C21 Sc2 120.89(15) . . ?
C21 C22 C23 108.35(18) . . ?
C21 C22 C27 126.0(2) . . ?
C23 C22 C27 125.5(2) . . ?
C21 C22 Sc2 73.27(12) . . ?
C23 C22 Sc2 73.07(11) . . ?
C27 C22 Sc2 122.76(15) . . ?
C22 C23 C24 107.85(19) . . ?
C22 C23 C28 126.6(2) . . ?
C24 C23 C28 125.3(2) . . ?
C22 C23 Sc2 74.12(12) . . ?
C24 C23 Sc2 72.85(11) . . ?
C28 C23 Sc2 123.05(16) . . ?
C23 C24 C25 107.45(18) . . ?
C23 C24 C29 127.3(2) . . ?
C25 C24 C29 125.1(2) . . ?
C23 C24 Sc2 73.93(11) . . ?
C25 C24 Sc2 74.66(11) . . ?
C29 C24 Sc2 120.91(14) . . ?
C21 C25 C24 107.82(19) . . ?
C21 C25 C30 127.6(2) . . ?
C24 C25 C30 124.4(2) . . ?
C21 C25 Sc2 73.04(11) . . ?
C24 C25 Sc2 72.18(11) . . ?
C30 C25 Sc2 124.79(15) . . ?
C32 C31 C35 108.15(17) . . ?
C32 C31 C36 125.4(2) . . ?
C35 C31 C36 126.34(19) . . ?
C32 C31 Sc3 74.16(10) . . ?
C35 C31 Sc3 74.77(11) . . ?
C36 C31 Sc3 120.23(14) . . ?
C33 C32 C31 107.93(17) . . ?
C33 C32 C37 126.29(18) . . ?
C31 C32 C37 125.69(19) . . ?
C33 C32 Sc3 73.19(10) . . ?
C31 C32 Sc3 72.93(10) . . ?
C37 C32 Sc3 122.33(13) . . ?
C32 C33 C34 107.83(17) . . ?
C32 C33 C38 126.84(18) . . ?
C34 C33 C38 124.94(18) . . ?
C32 C33 Sc3 73.99(10) . . ?
C34 C33 Sc3 73.38(11) . . ?
C38 C33 Sc3 124.02(12) . . ?
C35 C34 C33 108.14(17) . . ?
C35 C34 C39 127.27(19) . . ?
C33 C34 C39 124.00(19) . . ?
C35 C34 Sc3 74.72(11) . . ?
C33 C34 Sc3 73.52(10) . . ?
C39 C34 Sc3 124.57(14) . . ?
C34 C35 C31 107.88(17) . . ?
C34 C35 C40 126.6(2) . . ?
C31 C35 C40 124.7(2) . . ?
C34 C35 Sc3 72.64(10) . . ?
C31 C35 Sc3 72.41(10) . . ?
C40 C35 Sc3 129.10(14) . . ?
C45 C41 C42 107.94(19) . . ?
C45 C41 C46 127.06(19) . . ?
C42 C41 C46 124.67(19) . . ?
C45 C41 Sc3 73.72(10) . . ?
C42 C41 Sc3 73.76(11) . . ?
C46 C41 Sc3 123.46(14) . . ?
C43 C42 C41 107.99(18) . . ?
C43 C42 C47 127.5(2) . . ?
C41 C42 C47 123.9(2) . . ?
C43 C42 Sc3 74.54(11) . . ?
C41 C42 Sc3 73.05(11) . . ?
C47 C42 Sc3 125.28(15) . . ?
C42 C43 C44 107.91(18) . . ?
C42 C43 C48 126.9(2) . . ?
C44 C43 C48 124.4(2) . . ?
C42 C43 Sc3 72.79(12) . . ?
C44 C43 Sc3 72.18(11) . . ?
C48 C43 Sc3 128.61(16) . . ?
C45 C44 C43 108.05(18) . . ?
C45 C44 C49 126.44(19) . . ?
C43 C44 C49 125.3(2) . . ?
C45 C44 Sc3 73.81(11) . . ?
C43 C44 Sc3 74.82(11) . . ?
C49 C44 Sc3 121.13(14) . . ?
C41 C45 C44 108.05(17) . . ?
C41 C45 C50 126.44(19) . . ?
C44 C45 C50 125.37(18) . . ?
C41 C45 Sc3 73.30(10) . . ?
C44 C45 Sc3 73.19(10) . . ?
C50 C45 Sc3 122.71(12) . . ?
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 Cnt1 2.199 . ?
Sc1 Cnt2 2.189 . ?
Sc2 Cnt3 2.168 . ?
Sc3 Cnt4 2.189 . ?
Sc3 Cnt5 2.180 . ?
Sc1 N2 2.1596(15) . ?
Sc1 N1 2.1781(15) . ?
Sc1 C15 2.4753(18) . ?
Sc1 C5 2.4815(18) . ?
Sc1 C13 2.4925(18) . ?
Sc1 C11 2.5001(18) . ?
Sc1 C2 2.5009(19) . ?
Sc1 C12 2.5044(19) . ?
Sc1 C14 2.5076(18) . ?
Sc1 C1 2.5091(18) . ?
Sc1 C3 2.5162(19) . ?
Sc1 C4 2.5229(19) . ?
Sc2 N3 2.1577(16) . ?
Sc2 N2 2.1765(15) . ?
Sc2 N4 2.1780(15) . ?
Sc2 N1 2.1818(15) . ?
Sc2 C24 2.4556(19) . ?
Sc2 C23 2.469(2) . ?
Sc2 C21 2.472(2) . ?
Sc2 C22 2.483(2) . ?
Sc2 C25 2.487(2) . ?
Sc3 N3 2.1395(16) . ?
Sc3 N4 2.1764(15) . ?
Sc3 C44 2.4778(19) . ?
Sc3 C41 2.4804(19) . ?
Sc3 C45 2.4858(18) . ?
Sc3 C31 2.4859(18) . ?
Sc3 C42 2.490(2) . ?
Sc3 C34 2.4897(19) . ?
Sc3 C33 2.4914(18) . ?
Sc3 C32 2.5017(18) . ?
Sc3 C43 2.512(2) . ?
Sc3 C35 2.5163(19) . ?
N1 N2 1.2300(19) . ?
N3 N4 1.233(2) . ?
C1 C5 1.411(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.496(3) . ?
C2 C3 1.415(3) . ?
C2 C7 1.498(3) . ?
C3 C4 1.414(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.416(3) . ?
C4 C9 1.503(3) . ?
C5 C10 1.495(3) . ?
C11 C12 1.399(3) . ?
C11 C15 1.413(3) . ?
C11 C16 1.494(3) . ?
C12 C13 1.415(3) . ?
C12 C17 1.499(3) . ?
C13 C14 1.413(3) . ?
C13 C18 1.499(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.502(3) . ?
C15 C20 1.499(3) . ?
C21 C22 1.390(3) . ?
C21 C25 1.395(3) . ?
C21 C26 1.510(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.504(3) . ?
C23 C24 1.408(3) . ?
C23 C28 1.504(3) . ?
C24 C25 1.411(3) . ?
C24 C29 1.499(3) . ?
C25 C30 1.494(3) . ?
C31 C32 1.413(3) . ?
C31 C35 1.413(3) . ?
C31 C36 1.501(3) . ?
C32 C33 1.410(3) . ?
C32 C37 1.495(3) . ?
C33 C34 1.419(3) . ?
C33 C38 1.497(3) . ?
C34 C35 1.407(3) . ?
C34 C39 1.501(3) . ?
C35 C40 1.502(3) . ?
C41 C45 1.409(3) . ?
C41 C42 1.419(3) . ?
C41 C46 1.494(3) . ?
C42 C43 1.407(3) . ?
C42 C47 1.505(3) . ?
C43 C44 1.417(3) . ?
C43 C48 1.490(3) . ?
C44 C45 1.410(3) . ?
C44 C49 1.494(3) . ?
C45 C50 1.492(3) . ?
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
Sc2 N1 N2 Sc1 172.53(6) . . . . ?
Sc1 N1 N2 Sc2 -172.53(6) . . . . ?
Sc2 N3 N4 Sc3 -164.87(6) . . . . ?
Sc3 N3 N4 Sc2 164.87(6) . . . . ?
C5 C1 C2 C3 2.1(2) . . . . ?
C6 C1 C2 C3 -173.45(18) . . . . ?
Sc1 C1 C2 C3 66.91(13) . . . . ?
C5 C1 C2 C7 175.86(19) . . . . ?
C6 C1 C2 C7 0.3(3) . . . . ?
Sc1 C1 C2 C7 -119.4(2) . . . . ?
C5 C1 C2 Sc1 -64.76(12) . . . . ?
C6 C1 C2 Sc1 119.64(18) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 C2 C3 C4 -174.49(18) . . . . ?
Sc1 C2 C3 C4 66.27(13) . . . . ?
C1 C2 C3 C8 169.42(18) . . . . ?
C7 C2 C3 C8 -4.6(3) . . . . ?
Sc1 C2 C3 C8 -123.8(2) . . . . ?
C1 C2 C3 Sc1 -66.74(13) . . . . ?
C7 C2 C3 Sc1 119.24(19) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C8 C3 C4 C5 -170.79(19) . . . . ?
Sc1 C3 C4 C5 64.28(13) . . . . ?
C2 C3 C4 C9 167.9(2) . . . . ?
C8 C3 C4 C9 -1.5(3) . . . . ?
Sc1 C3 C4 C9 -126.5(2) . . . . ?
C2 C3 C4 Sc1 -65.65(13) . . . . ?
C8 C3 C4 Sc1 124.9(2) . . . . ?
C2 C1 C5 C4 -3.0(2) . . . . ?
C6 C1 C5 C4 172.63(17) . . . . ?
Sc1 C1 C5 C4 -68.30(13) . . . . ?
C2 C1 C5 C10 -178.78(18) . . . . ?
C6 C1 C5 C10 -3.1(3) . . . . ?
Sc1 C1 C5 C10 115.92(18) . . . . ?
C2 C1 C5 Sc1 65.30(13) . . . . ?
C6 C1 C5 Sc1 -119.06(18) . . . . ?
C3 C4 C5 C1 2.7(2) . . . . ?
C9 C4 C5 C1 -167.00(19) . . . . ?
Sc1 C4 C5 C1 67.96(13) . . . . ?
C3 C4 C5 C10 178.50(18) . . . . ?
C9 C4 C5 C10 8.8(3) . . . . ?
Sc1 C4 C5 C10 -116.25(19) . . . . ?
C3 C4 C5 Sc1 -65.25(13) . . . . ?
C9 C4 C5 Sc1 125.0(2) . . . . ?
C15 C11 C12 C13 0.5(2) . . . . ?
C16 C11 C12 C13 -174.03(17) . . . . ?
Sc1 C11 C12 C13 65.42(13) . . . . ?
C15 C11 C12 C17 172.22(17) . . . . ?
C16 C11 C12 C17 -2.3(3) . . . . ?
Sc1 C11 C12 C17 -122.86(18) . . . . ?
C15 C11 C12 Sc1 -64.92(13) . . . . ?
C16 C11 C12 Sc1 120.56(18) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C17 C12 C13 C14 -170.33(18) . . . . ?
Sc1 C12 C13 C14 67.03(13) . . . . ?
C11 C12 C13 C18 173.92(17) . . . . ?
C17 C12 C13 C18 2.3(3) . . . . ?
Sc1 C12 C13 C18 -120.33(18) . . . . ?
C11 C12 C13 Sc1 -65.76(12) . . . . ?
C17 C12 C13 Sc1 122.65(18) . . . . ?
C12 C13 C14 C15 -2.5(2) . . . . ?
C18 C13 C14 C15 -175.09(18) . . . . ?
Sc1 C13 C14 C15 64.37(13) . . . . ?
C12 C13 C14 C19 166.32(18) . . . . ?
C18 C13 C14 C19 -6.2(3) . . . . ?
Sc1 C13 C14 C19 -126.76(19) . . . . ?
C12 C13 C14 Sc1 -66.91(12) . . . . ?
C18 C13 C14 Sc1 120.54(19) . . . . ?
C12 C11 C15 C14 -2.1(2) . . . . ?
C16 C11 C15 C14 172.38(18) . . . . ?
Sc1 C11 C15 C14 -67.91(12) . . . . ?
C12 C11 C15 C20 -178.91(18) . . . . ?
C16 C11 C15 C20 -4.4(3) . . . . ?
Sc1 C11 C15 C20 115.26(19) . . . . ?
C12 C11 C15 Sc1 65.83(12) . . . . ?
C16 C11 C15 Sc1 -119.71(19) . . . . ?
C13 C14 C15 C11 2.9(2) . . . . ?
C19 C14 C15 C11 -166.09(18) . . . . ?
Sc1 C14 C15 C11 67.71(12) . . . . ?
C13 C14 C15 C20 179.64(18) . . . . ?
C19 C14 C15 C20 10.7(3) . . . . ?
Sc1 C14 C15 C20 -115.50(19) . . . . ?
C13 C14 C15 Sc1 -64.86(13) . . . . ?
C19 C14 C15 Sc1 126.20(19) . . . . ?
C25 C21 C22 C23 -1.8(2) . . . . ?
C26 C21 C22 C23 -177.9(2) . . . . ?
Sc2 C21 C22 C23 65.17(14) . . . . ?
C25 C21 C22 C27 174.4(2) . . . . ?
C26 C21 C22 C27 -1.7(3) . . . . ?
Sc2 C21 C22 C27 -118.7(2) . . . . ?
C25 C21 C22 Sc2 -66.94(14) . . . . ?
C26 C21 C22 Sc2 117.0(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C27 C22 C23 C24 -175.9(2) . . . . ?
Sc2 C22 C23 C24 65.56(14) . . . . ?
C21 C22 C23 C28 175.0(2) . . . . ?
C27 C22 C23 C28 -1.1(3) . . . . ?
Sc2 C22 C23 C28 -119.7(2) . . . . ?
C21 C22 C23 Sc2 -65.29(14) . . . . ?
C27 C22 C23 Sc2 118.5(2) . . . . ?
C22 C23 C24 C25 1.3(2) . . . . ?
C28 C23 C24 C25 -173.5(2) . . . . ?
Sc2 C23 C24 C25 67.71(13) . . . . ?
C22 C23 C24 C29 176.7(2) . . . . ?
C28 C23 C24 C29 1.8(3) . . . . ?
Sc2 C23 C24 C29 -116.9(2) . . . . ?
C22 C23 C24 Sc2 -66.41(14) . . . . ?
C28 C23 C24 Sc2 118.7(2) . . . . ?
C22 C21 C25 C24 2.6(2) . . . . ?
C26 C21 C25 C24 178.7(2) . . . . ?
Sc2 C21 C25 C24 -64.27(14) . . . . ?
C22 C21 C25 C30 -172.0(2) . . . . ?
C26 C21 C25 C30 4.2(3) . . . . ?
Sc2 C21 C25 C30 121.2(2) . . . . ?
C22 C21 C25 Sc2 66.85(14) . . . . ?
C26 C21 C25 Sc2 -117.0(2) . . . . ?
C23 C24 C25 C21 -2.4(2) . . . . ?
C29 C24 C25 C21 -177.90(19) . . . . ?
Sc2 C24 C25 C21 64.84(14) . . . . ?
C23 C24 C25 C30 172.4(2) . . . . ?
C29 C24 C25 C30 -3.1(3) . . . . ?
Sc2 C24 C25 C30 -120.4(2) . . . . ?
C23 C24 C25 Sc2 -67.22(13) . . . . ?
C29 C24 C25 Sc2 117.3(2) . . . . ?
C35 C31 C32 C33 -2.3(2) . . . . ?
C36 C31 C32 C33 -178.54(18) . . . . ?
Sc3 C31 C32 C33 65.34(12) . . . . ?
C35 C31 C32 C37 174.43(17) . . . . ?
C36 C31 C32 C37 -1.8(3) . . . . ?
Sc3 C31 C32 C37 -117.92(18) . . . . ?
C35 C31 C32 Sc3 -67.65(13) . . . . ?
C36 C31 C32 Sc3 116.1(2) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C37 C32 C33 C34 -175.76(18) . . . . ?
Sc3 C32 C33 C34 66.12(13) . . . . ?
C31 C32 C33 C38 174.01(17) . . . . ?
C37 C32 C33 C38 -2.7(3) . . . . ?
Sc3 C32 C33 C38 -120.82(18) . . . . ?
C31 C32 C33 Sc3 -65.16(12) . . . . ?
C37 C32 C33 Sc3 118.12(18) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C38 C33 C34 C35 -172.46(17) . . . . ?
Sc3 C33 C34 C35 67.29(13) . . . . ?
C32 C33 C34 C39 172.53(18) . . . . ?
C38 C33 C34 C39 -0.7(3) . . . . ?
Sc3 C33 C34 C39 -120.94(19) . . . . ?
C32 C33 C34 Sc3 -66.53(12) . . . . ?
C38 C33 C34 Sc3 120.25(18) . . . . ?
C33 C34 C35 C31 -2.2(2) . . . . ?
C39 C34 C35 C31 -173.6(2) . . . . ?
Sc3 C34 C35 C31 64.30(13) . . . . ?
C33 C34 C35 C40 167.30(19) . . . . ?
C39 C34 C35 C40 -4.1(3) . . . . ?
Sc3 C34 C35 C40 -126.2(2) . . . . ?
C33 C34 C35 Sc3 -66.49(13) . . . . ?
C39 C34 C35 Sc3 122.1(2) . . . . ?
C32 C31 C35 C34 2.8(2) . . . . ?
C36 C31 C35 C34 178.96(19) . . . . ?
Sc3 C31 C35 C34 -64.45(13) . . . . ?
C32 C31 C35 C40 -166.95(18) . . . . ?
C36 C31 C35 C40 9.2(3) . . . . ?
Sc3 C31 C35 C40 125.82(19) . . . . ?
C32 C31 C35 Sc3 67.23(12) . . . . ?
C36 C31 C35 Sc3 -116.6(2) . . . . ?
C45 C41 C42 C43 0.6(2) . . . . ?
C46 C41 C42 C43 -173.29(19) . . . . ?
Sc3 C41 C42 C43 66.92(14) . . . . ?
C45 C41 C42 C47 172.1(2) . . . . ?
C46 C41 C42 C47 -1.7(3) . . . . ?
Sc3 C41 C42 C47 -121.5(2) . . . . ?
C45 C41 C42 Sc3 -66.35(13) . . . . ?
C46 C41 C42 Sc3 119.8(2) . . . . ?
C41 C42 C43 C44 -1.8(2) . . . . ?
C47 C42 C43 C44 -173.0(2) . . . . ?
Sc3 C42 C43 C44 64.10(14) . . . . ?
C41 C42 C43 C48 168.3(2) . . . . ?
C47 C42 C43 C48 -2.9(4) . . . . ?
Sc3 C42 C43 C48 -125.7(2) . . . . ?
C41 C42 C43 Sc3 -65.93(14) . . . . ?
C47 C42 C43 Sc3 122.9(2) . . . . ?
C42 C43 C44 C45 2.4(2) . . . . ?
C48 C43 C44 C45 -168.0(2) . . . . ?
Sc3 C43 C44 C45 66.90(13) . . . . ?
C42 C43 C44 C49 177.83(19) . . . . ?
C48 C43 C44 C49 7.4(3) . . . . ?
Sc3 C43 C44 C49 -117.7(2) . . . . ?
C42 C43 C44 Sc3 -64.50(14) . . . . ?
C48 C43 C44 Sc3 125.0(2) . . . . ?
C42 C41 C45 C44 0.9(2) . . . . ?
C46 C41 C45 C44 174.59(19) . . . . ?
Sc3 C41 C45 C44 -65.46(13) . . . . ?
C42 C41 C45 C50 -174.95(17) . . . . ?
C46 C41 C45 C50 -1.3(3) . . . . ?
Sc3 C41 C45 C50 118.67(18) . . . . ?
C42 C41 C45 Sc3 66.38(13) . . . . ?
C46 C41 C45 Sc3 -120.0(2) . . . . ?
C43 C44 C45 C41 -2.1(2) . . . . ?
C49 C44 C45 C41 -177.41(19) . . . . ?
Sc3 C44 C45 C41 65.53(13) . . . . ?
C43 C44 C45 C50 173.88(17) . . . . ?
C49 C44 C45 C50 -1.5(3) . . . . ?
Sc3 C44 C45 C50 -118.54(17) . . . . ?
C43 C44 C45 Sc3 -67.58(13) . . . . ?
C49 C44 C45 Sc3 117.1(2) . . . . ?
