# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jdq12
_database_code_depnum_ccdc_archive 'CCDC 2324189'
loop_
_audit_author_name
_audit_author_address
'Joe Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H75 N4 Sc3'
_chemical_formula_sum            'C50 H75 N4 Sc3'
_chemical_formula_weight         867.02

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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'

_cell_length_a                   43.206(8)
_cell_length_b                   9.8953(19)
_cell_length_c                   25.757(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.166(3)
_cell_angle_gamma                90
_cell_volume                     9616(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.36

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_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 
;
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117494
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.079
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14552
_reflns_number_gt                10089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A brown crystal of approximate dimensions 0.052 x 0.188 x 0.372 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to 
determine the unit-cell parameters and for data collection 
(120 sec/frame scan time).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package. 
The diffraction symmetry was 2/m and the systematic absences were 
consistent with the monoclinic space groups Cc and C2/c.  It was 
later determined that space group C2/c was correct. 
  
The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering 
factors for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model. 
  
Least-squares analysis yielded wR2 = 0.1226 and Goof = 1.025 
for 539 variables refined against 14552 data (0.70Ã?), 
R1 = 0.0446 for those 10089 data with I > 2.0sigma(I). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+8.4480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         14552
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.57656(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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 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_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_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) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.064



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-reducted
_database_code_depnum_ccdc_archive 'CCDC 2344841'
loop_
_audit_author_name
_audit_author_address
'Yuan Qiong'
;Peking University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 Cl O Sc'
_chemical_formula_sum            'C24 H38 Cl O Sc'
_chemical_formula_weight         422.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H38 O Sc Cl'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4652(3)
_cell_length_b                   16.6864(5)
_cell_length_c                   17.8292(6)
_cell_angle_alpha                63.797(3)
_cell_angle_beta                 88.175(2)
_cell_angle_gamma                87.697(2)
_cell_volume                     2257.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19874
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.1540
_cell_measurement_theta_min      2.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.136
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   0.50    8.00    --   -5.80 -82.00   0.00  198
  2  ω     -1.00  44.00   0.50    8.00    --   -5.80  61.00  79.60   90
  3  ω    -94.00 -67.00   0.50    8.00    --   -5.80 -82.00-150.00   54
  4  ω    -35.00  10.00   0.50    8.00    --   -5.80 -82.00-150.00   90
  5  ω    -31.00  15.00   0.50    8.00    --   -5.80  77.00  30.00   92
  6  ω     24.00  50.00   0.50    8.00    --   -5.80  77.00  30.00   52
  7  ω    -29.00  83.00   0.50    8.00    --   -5.80  57.00-180.00  224
  8  ω    -25.00  68.00   0.50    8.00    --   -5.80  57.00 120.00  186
  9  ω    -10.00  85.00   0.50    8.00    --    5.80  38.00 -30.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209489000
_diffrn_orient_matrix_UB_12      -0.0461650000
_diffrn_orient_matrix_UB_13      0.0168835000
_diffrn_orient_matrix_UB_21      0.0483619000
_diffrn_orient_matrix_UB_22      0.0080975000
_diffrn_orient_matrix_UB_23      -0.0357103000
_diffrn_orient_matrix_UB_31      0.0652393000
_diffrn_orient_matrix_UB_32      0.0070460000
_diffrn_orient_matrix_UB_33      0.0201545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9830
_reflns_number_total             11733
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0090(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         11733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C48(H48A,H48B), C24(H24A,H24B), C22(H22A,H22B), C23(H23A,
 H23B), C45(H45A,H45B), C47(H47A,H47B), C46(H46A,H46B)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C), C7(H7A,H7B,H7C), C18(H18A,H18B,
 H18C), C42(H42A,H42B,H42C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C016(H01A,
 H01B,H01C), C40(H40A,H40B,H40C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62844(3) 0.24531(2) 0.98878(2) 0.01417(7) Uani 1 1 d . . . . .
Sc2 Sc 0.86874(3) 0.25324(2) 0.48160(2) 0.01454(7) Uani 1 1 d . . . . .
Cl1 Cl 0.40857(5) 0.14475(3) 1.05532(2) 0.02798(9) Uani 1 1 d . . . . .
Cl2 Cl 1.09740(5) 0.14855(3) 0.52407(3) 0.02996(10) Uani 1 1 d . . . . .
O2 O 0.71473(13) 0.14507(7) 0.57417(6) 0.0222(2) Uani 1 1 d . . . . .
O1 O 0.79410(12) 0.14145(7) 1.08373(6) 0.0217(2) Uani 1 1 d . . . . .
C4 C 0.56348(17) 0.27861(10) 0.84007(9) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.83409(18) 0.34201(10) 0.32478(9) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.58049(17) 0.18424(10) 0.88214(9) 0.0197(3) Uani 1 1 d . . . . .
C39 C 0.86639(18) 0.28811(10) 0.60840(9) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.71400(18) 0.31454(10) 0.83556(9) 0.0196(3) Uani 1 1 d . . . . .
C44 C 0.8309(2) 0.22011(12) 0.69638(10) 0.0304(4) Uani 1 1 d . . . . .
H44A H 0.722921 0.230490 0.712274 0.046 Uiso 1 1 calc GR . . . .
H44B H 0.905778 0.225582 0.734571 0.046 Uiso 1 1 calc GR . . . .
H44C H 0.841002 0.159955 0.699615 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.72135(18) 0.38548(10) 0.99357(10) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.73919(17) 0.16177(10) 0.90648(9) 0.0192(3) Uani 1 1 d . . . . .
C35 C 0.75919(17) 0.35082(10) 0.55017(9) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.56810(18) 0.40735(10) 0.95828(9) 0.0217(3) Uani 1 1 d . . . . .
C36 C 0.84766(18) 0.40721(9) 0.47854(9) 0.0201(3) Uani 1 1 d . . . . .
C27 C 0.93891(18) 0.26919(11) 0.33712(9) 0.0248(3) Uani 1 1 d . . . . .
C25 C 0.68355(17) 0.30670(10) 0.35832(9) 0.0203(3) Uani 1 1 d . . . . .
C37 C 1.00846(17) 0.37789(10) 0.49132(9) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.82256(17) 0.24272(10) 0.87845(9) 0.0191(3) Uani 1 1 d . . . . .
C29 C 0.6956(2) 0.21260(10) 0.38794(9) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.99924(18) 0.25285(12) 0.87370(10) 0.0289(3) Uani 1 1 d . . . . .
H6A H 1.027994 0.286183 0.904546 0.043 Uiso 1 1 calc GR . . . .
H6B H 1.032941 0.285338 0.815094 0.043 Uiso 1 1 calc GR . . . .
H6C H 1.051652 0.193623 0.898389 0.043 Uiso 1 1 calc GR . . . .
C43 C 1.01974(17) 0.30564(10) 0.57264(9) 0.0197(3) Uani 1 1 d . . . . .
C21 C 0.7416(2) 0.06841(11) 1.16235(10) 0.0316(4) Uani 1 1 d . . . . .
H21A H 0.660898 0.033304 1.151934 0.038 Uiso 1 1 calc R . . . .
H21B H 0.695674 0.092010 1.200631 0.038 Uiso 1 1 calc R . . . .
C32 C 0.8670(2) 0.43777(12) 0.26602(10) 0.0345(4) Uani 1 1 d . . . . .
H32A H 0.774772 0.475734 0.264809 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.888576 0.443050 0.209714 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.959046 0.456865 0.285287 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.7634(2) 0.40672(11) 0.77572(10) 0.0328(4) Uani 1 1 d . . . . .
H10A H 0.669331 0.445987 0.755531 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.821172 0.404253 0.728250 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.831776 0.430112 0.804314 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.8527(2) 0.18953(11) 0.37534(10) 0.0274(3) Uani 1 1 d . . . . .
C48 C 0.7614(2) 0.05079(10) 0.61877(11) 0.0341(4) Uani 1 1 d . . . . .
H48A H 0.863410 0.043589 0.647060 0.041 Uiso 1 1 calc R . . . .
H48B H 0.772277 0.023147 0.579779 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4144(2) 0.32882(12) 0.79792(11) 0.0308(4) Uani 1 1 d . . . . .
H9A H 0.337618 0.328532 0.840334 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.369534 0.299909 0.766411 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.439357 0.390617 0.759650 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.7028(2) 0.32212(11) 1.07825(10) 0.0256(3) Uani 1 1 d . . . . .
C41 C 0.7858(2) 0.49558(10) 0.41282(11) 0.0304(4) Uani 1 1 d . . . . .
H41A H 0.869050 0.524003 0.370887 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.753660 0.534464 0.439084 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.694576 0.485719 0.385768 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.96687(19) 0.14040(11) 1.08042(10) 0.0271(3) Uani 1 1 d . . . . .
H24A H 1.006233 0.201239 1.062945 0.033 Uiso 1 1 calc R . . . .
H24B H 1.007260 0.117978 1.040257 0.033 Uiso 1 1 calc R . . . .
C7 C 0.8078(2) 0.06794(11) 0.94557(11) 0.0306(4) Uani 1 1 d . . . . .
H7A H 0.922615 0.069367 0.936231 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.761073 0.033161 0.920174 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.784532 0.040163 1.005775 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.45832(18) 0.35494(10) 1.01981(11) 0.0256(3) Uani 1 1 d . . . . .
C18 C 0.5224(2) 0.48719(11) 0.87873(11) 0.0360(4) Uani 1 1 d . . . . .
H18A H 0.617951 0.514474 0.846555 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.462868 0.530859 0.892230 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.456504 0.468260 0.845564 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.8882(2) 0.01117(12) 1.19935(11) 0.0366(4) Uani 1 1 d . . . . .
H22A H 0.904525 -0.035004 1.178972 0.044 Uiso 1 1 calc R . . . .
H22B H 0.881767 -0.018317 1.261192 0.044 Uiso 1 1 calc R . . . .
C11 C 0.5420(2) 0.30280(11) 1.09452(10) 0.0277(3) Uani 1 1 d . . . . .
C42 C 1.1448(2) 0.42210(12) 0.43361(11) 0.0321(4) Uani 1 1 d . . . . .
H42A H 1.244071 0.391954 0.459744 0.048 Uiso 1 1 calc GR . . . .
H42B H 1.146175 0.485039 0.422577 0.048 Uiso 1 1 calc GR . . . .
H42C H 1.133063 0.418131 0.380849 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.5309(2) 0.35861(13) 0.35093(11) 0.0335(4) Uani 1 1 d . . . . .
H31A H 0.463927 0.326217 0.400270 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.476029 0.365983 0.300603 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.553158 0.417499 0.347093 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.4562(2) 0.12015(12) 0.88723(11) 0.0316(4) Uani 1 1 d . . . . .
H8A H 0.486111 0.059913 0.929075 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.446921 0.120093 0.832605 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.354455 0.138643 0.903334 0.047 Uiso 1 1 calc GR . . . .
C016 C 1.1692(2) 0.26333(12) 0.61830(11) 0.0300(4) Uani 1 1 d . . . . .
H01A H 1.152443 0.200072 0.655254 0.045 Uiso 1 1 calc GR . . . .
H01B H 1.198920 0.293742 0.651651 0.045 Uiso 1 1 calc GR . . . .
H01C H 1.254079 0.268524 0.577839 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.5905(2) 0.37067(12) 0.56696(12) 0.0335(4) Uani 1 1 d . . . . .
H40A H 0.522837 0.369846 0.523738 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.582436 0.429779 0.566195 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.556340 0.325329 0.621885 0.050 Uiso 1 1 calc GR . . . .
C23 C 1.0197(2) 0.07855(13) 1.16809(11) 0.0342(4) Uani 1 1 d . . . . .
H23A H 1.026549 0.110972 1.202822 0.041 Uiso 1 1 calc R . . . .
H23B H 1.123420 0.049202 1.167447 0.041 Uiso 1 1 calc R . . . .
C45 C 0.55158(19) 0.15732(11) 0.59712(11) 0.0307(4) Uani 1 1 d . . . . .
H45A H 0.489854 0.194908 0.546709 0.037 Uiso 1 1 calc R . . . .
H45B H 0.548103 0.186390 0.635030 0.037 Uiso 1 1 calc R . . . .
C33 C 1.1063(2) 0.27681(17) 0.30473(12) 0.0455(5) Uani 1 1 d . . . . .
H33A H 1.151356 0.331023 0.302487 0.068 Uiso 1 1 calc GR . . . .
H33B H 1.107694 0.279953 0.248512 0.068 Uiso 1 1 calc GR . . . .
H33C H 1.169010 0.224426 0.342050 0.068 Uiso 1 1 calc GR . . . .
C20 C 0.8724(2) 0.43191(13) 0.95479(13) 0.0380(4) Uani 1 1 d . . . . .
H20A H 0.938861 0.393827 0.936919 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.929018 0.443515 0.995941 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.847805 0.488640 0.906267 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.2820(2) 0.36231(14) 1.01061(16) 0.0471(5) Uani 1 1 d . . . . .
H17A H 0.256041 0.384613 0.951460 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.237975 0.403779 1.031746 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.236827 0.303340 1.042605 0.071 Uiso 1 1 calc GR . . . .
C47 C 0.6300(3) 0.00859(13) 0.68204(14) 0.0494(6) Uani 1 1 d . . . . .
H47A H 0.617263 -0.054420 0.693151 0.059 Uiso 1 1 calc R . . . .
H47B H 0.650895 0.010940 0.735342 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8294(3) 0.29297(14) 1.14337(13) 0.0474(5) Uani 1 1 d . . . . .
H19A H 0.814865 0.230406 1.183316 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.821923 0.330477 1.172964 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.933587 0.299087 1.116165 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.5599(3) 0.15003(14) 0.41455(12) 0.0424(5) Uani 1 1 d . . . . .
H30A H 0.590182 0.094719 0.463332 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.532885 0.136197 0.368576 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.468081 0.178368 0.429072 0.064 Uiso 1 1 calc GR . . . .
C34 C 0.9124(3) 0.09798(13) 0.38947(13) 0.0482(5) Uani 1 1 d . . . . .
H34A H 1.026893 0.093129 0.397760 0.072 Uiso 1 1 calc GR . . . .
H34B H 0.888997 0.088246 0.340691 0.072 Uiso 1 1 calc GR . . . .
H34C H 0.860141 0.052871 0.439191 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.4665(3) 0.24767(14) 1.17832(13) 0.0511(6) Uani 1 1 d . . . . .
H16A H 0.390158 0.208001 1.172830 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.411812 0.287254 1.198762 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.548125 0.211813 1.217988 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.4859(2) 0.06502(13) 0.64050(13) 0.0454(5) Uani 1 1 d . . . . .
H46A H 0.441526 0.046668 0.599932 0.054 Uiso 1 1 calc R . . . .
H46B H 0.403067 0.061591 0.682199 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 Cl1 2.4576(4) . ?
Sc1 O1 2.2806(10) . ?
Sc1 C4 2.5316(14) . ?
Sc1 C3 2.5714(14) . ?
Sc1 C5 2.5449(14) . ?
Sc1 C14 2.5347(14) . ?
Sc1 C2 2.5671(14) . ?
Sc1 C13 2.5446(14) . ?
Sc1 C1 2.5368(14) . ?
Sc1 C15 2.5529(15) . ?
Sc1 C12 2.5214(15) . ?
Sc1 C11 2.5421(15) . ?
Sc2 Cl2 2.4547(4) . ?
Sc2 O2 2.2590(10) . ?
Sc2 C26 2.5412(14) . ?
Sc2 C39 2.5705(14) . ?
Sc2 C35 2.5633(14) . ?
Sc2 C36 2.5446(14) . ?
Sc2 C27 2.5237(15) . ?
Sc2 C25 2.5417(14) . ?
Sc2 C37 2.5067(14) . ?
Sc2 C29 2.5753(15) . ?
Sc2 C43 2.5511(14) . ?
Sc2 C28 2.5583(15) . ?
O2 C48 1.4590(18) . ?
O2 C45 1.4601(19) . ?
O1 C21 1.4639(18) . ?
O1 C24 1.4616(19) . ?
C4 C3 1.417(2) . ?
C4 C5 1.415(2) . ?
C4 C9 1.509(2) . ?
C26 C27 1.415(2) . ?
C26 C25 1.425(2) . ?
C26 C32 1.506(2) . ?
C3 C2 1.410(2) . ?
C3 C8 1.503(2) . ?
C39 C44 1.505(2) . ?
C39 C35 1.421(2) . ?
C39 C43 1.411(2) . ?
C5 C1 1.419(2) . ?
C5 C10 1.501(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C14 C13 1.422(2) . ?
C14 C15 1.418(2) . ?
C14 C20 1.505(2) . ?
C2 C1 1.425(2) . ?
C2 C7 1.505(2) . ?
C35 C36 1.418(2) . ?
C35 C40 1.503(2) . ?
C13 C12 1.409(2) . ?
C13 C18 1.504(2) . ?
C36 C37 1.418(2) . ?
C36 C41 1.507(2) . ?
C27 C28 1.418(2) . ?
C27 C33 1.502(2) . ?
C25 C29 1.419(2) . ?
C25 C31 1.503(2) . ?
C37 C43 1.421(2) . ?
C37 C42 1.502(2) . ?
C1 C6 1.507(2) . ?
C29 C28 1.409(2) . ?
C29 C30 1.503(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C43 C016 1.500(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 C34 1.503(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.512(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 C11 1.403(2) . ?
C15 C19 1.507(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.514(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 C11 1.421(2) . ?
C12 C17 1.501(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(3) . ?
C11 C16 1.503(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.506(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.508(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
Cl1 Sc1 C4 96.15(4) . . ?
Cl1 Sc1 C3 78.26(3) . . ?
Cl1 Sc1 C5 127.92(4) . . ?
Cl1 Sc1 C14 134.02(4) . . ?
Cl1 Sc1 C2 95.69(4) . . ?
Cl1 Sc1 C13 114.24(4) . . ?
Cl1 Sc1 C1 127.71(4) . . ?
Cl1 Sc1 C15 110.04(4) . . ?
Cl1 Sc1 C12 83.62(4) . . ?
Cl1 Sc1 C11 81.42(4) . . ?
O1 Sc1 Cl1 88.65(3) . . ?
O1 Sc1 C4 131.91(4) . . ?
O1 Sc1 C3 104.46(4) . . ?
O1 Sc1 C5 118.01(4) . . ?
O1 Sc1 C14 99.96(5) . . ?
O1 Sc1 C2 78.48(4) . . ?
O1 Sc1 C13 130.25(4) . . ?
O1 Sc1 C1 85.98(4) . . ?
O1 Sc1 C15 77.77(5) . . ?
O1 Sc1 C12 123.32(5) . . ?
O1 Sc1 C11 90.72(5) . . ?
C4 Sc1 C3 32.24(5) . . ?
C4 Sc1 C5 32.36(5) . . ?
C4 Sc1 C14 109.85(5) . . ?
C4 Sc1 C2 53.44(5) . . ?
C4 Sc1 C13 90.82(5) . . ?
C4 Sc1 C1 53.84(5) . . ?
C4 Sc1 C15 141.65(5) . . ?
C4 Sc1 C11 137.34(5) . . ?
C5 Sc1 C3 53.14(5) . . ?
C5 Sc1 C2 53.36(5) . . ?
C5 Sc1 C15 118.55(5) . . ?
C14 Sc1 C3 139.91(5) . . ?
C14 Sc1 C5 87.35(5) . . ?
C14 Sc1 C2 130.28(5) . . ?
C14 Sc1 C13 32.53(5) . . ?
C14 Sc1 C1 98.06(5) . . ?
C14 Sc1 C15 32.36(5) . . ?
C14 Sc1 C11 53.65(5) . . ?
C2 Sc1 C3 31.84(5) . . ?
C13 Sc1 C3 122.59(5) . . ?
C13 Sc1 C5 83.02(5) . . ?
C13 Sc1 C2 136.38(5) . . ?
C13 Sc1 C15 53.35(5) . . ?
C1 Sc1 C3 53.30(5) . . ?
C1 Sc1 C5 32.42(5) . . ?
C1 Sc1 C2 32.42(5) . . ?
C1 Sc1 C13 108.44(5) . . ?
C1 Sc1 C15 119.36(5) . . ?
C1 Sc1 C11 150.49(5) . . ?
C15 Sc1 C3 171.58(5) . . ?
C15 Sc1 C2 144.24(5) . . ?
C12 Sc1 C4 104.75(5) . . ?
C12 Sc1 C3 128.17(5) . . ?
C12 Sc1 C5 110.44(5) . . ?
C12 Sc1 C14 53.90(5) . . ?
C12 Sc1 C2 158.08(5) . . ?
C12 Sc1 C13 32.29(5) . . ?
C12 Sc1 C1 139.87(5) . . ?
C12 Sc1 C15 53.47(5) . . ?
C12 Sc1 C11 32.60(5) . . ?
C11 Sc1 C3 154.19(5) . . ?
C11 Sc1 C5 136.16(5) . . ?
C11 Sc1 C2 168.92(5) . . ?
C11 Sc1 C13 53.53(5) . . ?
C11 Sc1 C15 31.96(6) . . ?
Cl2 Sc2 C26 115.29(4) . . ?
Cl2 Sc2 C39 96.43(4) . . ?
Cl2 Sc2 C35 127.93(4) . . ?
Cl2 Sc2 C36 127.12(4) . . ?
Cl2 Sc2 C27 84.03(4) . . ?
Cl2 Sc2 C25 133.03(4) . . ?
Cl2 Sc2 C37 94.97(4) . . ?
Cl2 Sc2 C29 107.91(4) . . ?
Cl2 Sc2 C43 77.78(4) . . ?
Cl2 Sc2 C28 80.16(4) . . ?
O2 Sc2 Cl2 89.75(3) . . ?
O2 Sc2 C26 128.24(5) . . ?
O2 Sc2 C39 78.02(4) . . ?
O2 Sc2 C35 86.21(4) . . ?
O2 Sc2 C36 118.10(4) . . ?
O2 Sc2 C27 123.88(5) . . ?
O2 Sc2 C25 97.17(4) . . ?
O2 Sc2 C37 131.77(4) . . ?
O2 Sc2 C29 76.58(4) . . ?
O2 Sc2 C43 103.66(4) . . ?
O2 Sc2 C28 91.57(5) . . ?
C26 Sc2 C39 136.28(5) . . ?
C26 Sc2 C35 107.41(5) . . ?
C26 Sc2 C36 83.09(5) . . ?
C26 Sc2 C25 32.55(5) . . ?
C26 Sc2 C29 53.35(5) . . ?
C26 Sc2 C43 124.80(5) . . ?
C26 Sc2 C28 53.47(5) . . ?
C39 Sc2 C29 144.43(5) . . ?
C35 Sc2 C39 32.15(5) . . ?
C35 Sc2 C29 121.32(5) . . ?
C36 Sc2 C39 53.33(5) . . ?
C36 Sc2 C35 32.24(5) . . ?
C36 Sc2 C29 121.27(5) . . ?
C36 Sc2 C43 53.47(5) . . ?
C36 Sc2 C28 136.51(5) . . ?
C27 Sc2 C26 32.44(5) . . ?
C27 Sc2 C39 158.09(5) . . ?
C27 Sc2 C35 138.53(5) . . ?
C27 Sc2 C36 109.44(5) . . ?
C27 Sc2 C25 53.82(5) . . ?
C27 Sc2 C29 53.32(5) . . ?
C27 Sc2 C43 128.78(5) . . ?
C27 Sc2 C28 32.39(5) . . ?
C25 Sc2 C39 130.49(5) . . ?
C25 Sc2 C35 98.93(5) . . ?
C25 Sc2 C36 89.79(5) . . ?
C25 Sc2 C29 32.19(5) . . ?
C25 Sc2 C43 143.03(5) . . ?
C25 Sc2 C28 53.36(5) . . ?
C37 Sc2 C26 92.40(5) . . ?
C37 Sc2 C39 53.75(5) . . ?
C37 Sc2 C35 53.86(5) . . ?
C37 Sc2 C36 32.61(5) . . ?
C37 Sc2 C27 104.34(5) . . ?
C37 Sc2 C25 113.20(5) . . ?
C37 Sc2 C29 144.33(5) . . ?
C37 Sc2 C43 32.63(5) . . ?
C37 Sc2 C28 136.55(5) . . ?
C43 Sc2 C39 31.98(5) . . ?
C43 Sc2 C35 53.23(5) . . ?
C43 Sc2 C29 174.31(5) . . ?
C43 Sc2 C28 153.00(5) . . ?
C28 Sc2 C39 169.11(5) . . ?
C28 Sc2 C35 151.74(5) . . ?
C28 Sc2 C29 31.85(5) . . ?
C48 O2 Sc2 125.16(10) . . ?
C48 O2 C45 109.01(12) . . ?
C45 O2 Sc2 125.81(9) . . ?
C21 O1 Sc1 124.24(9) . . ?
C24 O1 Sc1 126.59(9) . . ?
C24 O1 C21 108.99(11) . . ?
C3 C4 Sc1 75.43(8) . . ?
C3 C4 C9 124.56(14) . . ?
C5 C4 Sc1 74.33(8) . . ?
C5 C4 C3 107.82(13) . . ?
C5 C4 C9 127.11(14) . . ?
C9 C4 Sc1 122.61(10) . . ?
C27 C26 Sc2 73.10(8) . . ?
C27 C26 C25 107.69(13) . . ?
C27 C26 C32 124.02(15) . . ?
C25 C26 Sc2 73.75(8) . . ?
C25 C26 C32 126.27(14) . . ?
C32 C26 Sc2 131.57(10) . . ?
C4 C3 Sc1 72.34(8) . . ?
C4 C3 C8 124.92(14) . . ?
C2 C3 Sc1 73.91(8) . . ?
C2 C3 C4 108.39(13) . . ?
C2 C3 C8 126.03(14) . . ?
C8 C3 Sc1 126.99(10) . . ?
C44 C39 Sc2 123.48(10) . . ?
C35 C39 Sc2 73.65(8) . . ?
C35 C39 C44 127.61(14) . . ?
C43 C39 Sc2 73.26(8) . . ?
C43 C39 C44 124.14(14) . . ?
C43 C39 C35 107.99(13) . . ?
C4 C5 Sc1 73.30(8) . . ?
C4 C5 C1 108.16(12) . . ?
C4 C5 C10 125.98(14) . . ?
C1 C5 Sc1 73.48(8) . . ?
C1 C5 C10 123.52(14) . . ?
C10 C5 Sc1 132.85(11) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C14 Sc1 74.12(8) . . ?
C13 C14 C20 126.95(15) . . ?
C15 C14 Sc1 74.53(8) . . ?
C15 C14 C13 107.35(14) . . ?
C15 C14 C20 124.84(15) . . ?
C20 C14 Sc1 125.32(11) . . ?
C3 C2 Sc1 74.25(8) . . ?
C3 C2 C1 107.89(13) . . ?
C3 C2 C7 124.44(14) . . ?
C1 C2 Sc1 72.62(8) . . ?
C1 C2 C7 127.28(14) . . ?
C7 C2 Sc1 124.58(10) . . ?
C39 C35 Sc2 74.20(8) . . ?
C39 C35 C40 126.95(14) . . ?
C36 C35 Sc2 73.15(8) . . ?
C36 C35 C39 107.87(13) . . ?
C36 C35 C40 123.64(14) . . ?
C40 C35 Sc2 129.54(11) . . ?
C14 C13 Sc1 73.35(8) . . ?
C14 C13 C18 126.54(15) . . ?
C12 C13 Sc1 72.95(8) . . ?
C12 C13 C14 108.05(14) . . ?
C12 C13 C18 123.72(15) . . ?
C18 C13 Sc1 131.16(11) . . ?
C35 C36 Sc2 74.61(8) . . ?
C35 C36 C37 108.11(13) . . ?
C35 C36 C41 123.86(14) . . ?
C37 C36 Sc2 72.23(8) . . ?
C37 C36 C41 126.21(14) . . ?
C41 C36 Sc2 131.15(10) . . ?
C26 C27 Sc2 74.46(8) . . ?
C26 C27 C28 108.16(14) . . ?
C26 C27 C33 125.27(16) . . ?
C28 C27 Sc2 75.15(9) . . ?
C28 C27 C33 126.10(16) . . ?
C33 C27 Sc2 122.60(11) . . ?
C26 C25 Sc2 73.70(8) . . ?
C26 C25 C31 126.98(14) . . ?
C29 C25 Sc2 75.21(8) . . ?
C29 C25 C26 107.79(13) . . ?
C29 C25 C31 124.43(14) . . ?
C31 C25 Sc2 125.02(10) . . ?
C36 C37 Sc2 75.17(8) . . ?
C36 C37 C43 107.65(13) . . ?
C36 C37 C42 126.03(14) . . ?
C43 C37 Sc2 75.40(8) . . ?
C43 C37 C42 125.95(14) . . ?
C42 C37 Sc2 120.85(10) . . ?
C5 C1 Sc1 74.10(8) . . ?
C5 C1 C2 107.67(13) . . ?
C5 C1 C6 123.40(14) . . ?
C2 C1 Sc1 74.96(8) . . ?
C2 C1 C6 127.20(14) . . ?
C6 C1 Sc1 128.53(10) . . ?
C25 C29 Sc2 72.60(8) . . ?
C25 C29 C30 125.91(16) . . ?
C28 C29 Sc2 73.41(9) . . ?
C28 C29 C25 108.18(14) . . ?
C28 C29 C30 125.17(16) . . ?
C30 C29 Sc2 127.56(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C39 C43 Sc2 74.77(8) . . ?
C39 C43 C37 108.31(13) . . ?
C39 C43 C016 124.79(14) . . ?
C37 C43 Sc2 71.97(8) . . ?
C37 C43 C016 126.36(14) . . ?
C016 C43 Sc2 125.78(10) . . ?
O1 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
O1 C21 C22 105.52(13) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C27 C28 Sc2 72.46(8) . . ?
C27 C28 C34 125.90(17) . . ?
C29 C28 Sc2 74.74(9) . . ?
C29 C28 C27 108.13(14) . . ?
C29 C28 C34 125.51(17) . . ?
C34 C28 Sc2 124.78(11) . . ?
O2 C48 H48A 110.7 . . ?
O2 C48 H48B 110.7 . . ?
O2 C48 C47 105.23(15) . . ?
H48A C48 H48B 108.8 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 Sc1 73.11(8) . . ?
C14 C15 C19 125.33(17) . . ?
C11 C15 Sc1 73.60(9) . . ?
C11 C15 C14 108.62(14) . . ?
C11 C15 C19 125.24(17) . . ?
C19 C15 Sc1 127.43(11) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
O1 C24 C23 105.90(13) . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C12 Sc1 74.76(8) . . ?
C13 C12 C11 108.06(14) . . ?
C13 C12 C17 125.33(17) . . ?
C11 C12 Sc1 74.50(8) . . ?
C11 C12 C17 126.17(17) . . ?
C17 C12 Sc1 122.71(11) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C21 C22 C23 102.98(14) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C15 C11 Sc1 74.44(8) . . ?
C15 C11 C12 107.85(14) . . ?
C15 C11 C16 126.62(18) . . ?
C12 C11 Sc1 72.90(8) . . ?
C12 C11 C16 124.98(18) . . ?
C16 C11 Sc1 125.11(12) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 C016 H01A 109.5 . . ?
C43 C016 H01B 109.5 . . ?
C43 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C23 C22 102.06(14) . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.2 . . ?
O2 C45 H45A 110.6 . . ?
O2 C45 H45B 110.6 . . ?
O2 C45 C46 105.86(14) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C48 C47 H47A 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.0 . . ?
C46 C47 C48 103.51(15) . . ?
C46 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C45 C46 C47 102.25(15) . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C47 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jdq18
_database_code_depnum_ccdc_archive 'CCDC 2348490'
loop_
_audit_author_name
_audit_author_address
'Joe Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H66 O7 Sc4'
_chemical_formula_sum            'C40 H66 O7 Sc4'
_chemical_formula_weight         838.76

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5010(9)
_cell_length_b                   11.5790(9)
_cell_length_c                   18.9570(15)
_cell_angle_alpha                82.260(4)
_cell_angle_beta                 81.730(4)
_cell_angle_gamma                64.750(3)
_cell_volume                     2252.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      4.24
_cell_measurement_theta_max      68.16

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    5.308
_shelx_estimated_absorpt_T_min   0.232
_shelx_estimated_absorpt_T_max   0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
; 
Reflections not merged 
53930 Corrected reflections written to file jdq18.hkl 
Estimated minimum and maximum transmission:  0.5559  0.7531 
The ratio of these values is more reliable than their absolute values! 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53930
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         68.436
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8066
_reflns_number_gt                7290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3 2018.1-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.38a, 2013'
_computing_data_reduction        'Bruker SAINT 8.38a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A colorless crystal of approximate dimensions 0.389 x 0.343 x 0.122 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX3 program package was used to 
determine the unit-cell parameters and for data collection 
(10-30 sec/frame scan time).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package. 
There were no systematic absences nor any diffraction symmetry other 
than the Friedel condition.  The centrosymmetric triclinic space group 
P-1 was assigned and later determined to be correct. 
  
The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering 
factors for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model. 
  
Least-squares analysis yielded wR2 = 0.1212 and Goof = 1.084 for 
504 variables refined against 8066 data (0.83 A), R1 = 0.0496 for 
those 7290 data with I > 2.0sigma(I). 
;
_vrf_PLAT420_jdq18               
; 
PROBLEM: D-H Bond Without Acceptor OX --HX . Please Check 
RESPONSE: The structure contains hydroxyl groups bridging metal atoms. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+4.5115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8066
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Sc1 Sc 0.24645(5) 0.82018(5) 0.82537(3) 0.01604(13) Uani 1 1 d . . . . .
Sc2 Sc 0.27708(5) 0.78381(5) 0.65140(3) 0.01545(13) Uani 1 1 d . . . . .
Sc3 Sc 0.32265(5) 0.53268(5) 0.77092(3) 0.01545(13) Uani 1 1 d . . . . .
Sc4 Sc 0.53671(5) 0.66110(5) 0.74193(3) 0.01680(13) Uani 1 1 d . . . . .
O1 O 0.34652(17) 0.69904(17) 0.74713(10) 0.0179(4) Uani 1 1 d . . . . .
O2 O 0.1701(2) 0.9117(2) 0.72894(11) 0.0245(4) Uani 1 1 d . . . . .
H2 H 0.107(5) 0.994(5) 0.721(3) 0.074(16) Uiso 1 1 d . . . . .
O3 O 0.2216(2) 0.6506(2) 0.85402(11) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.174(4) 0.633(4) 0.893(3) 0.058(13) Uiso 1 1 d . . . . .
O4 O 0.4416(2) 0.7862(2) 0.82237(11) 0.0263(5) Uani 1 1 d . . . . .
H4 H 0.478(5) 0.815(5) 0.848(3) 0.069(15) Uiso 1 1 d . . . . .
O5 O 0.2536(2) 0.6115(2) 0.67088(11) 0.0246(4) Uani 1 1 d . . . . .
H5 H 0.212(4) 0.585(4) 0.643(2) 0.054(12) Uiso 1 1 d . . . . .
O6 O 0.5203(2) 0.4847(2) 0.76593(12) 0.0261(4) Uani 1 1 d . . . . .
H6 H 0.585(5) 0.406(5) 0.768(3) 0.074(16) Uiso 1 1 d . . . . .
O7 O 0.4744(2) 0.7479(2) 0.64195(11) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.526(4) 0.767(4) 0.604(2) 0.056(13) Uiso 1 1 d . . . . .
C1 C 0.0926(3) 0.8770(3) 0.93716(16) 0.0305(7) Uani 1 1 d . . . . .
C2 C 0.2081(3) 0.8800(3) 0.95157(16) 0.0305(7) Uani 1 1 d . . . . .
C3 C 0.2230(3) 0.9824(3) 0.90763(18) 0.0299(7) Uani 1 1 d . . . . .
C4 C 0.1192(3) 1.0403(3) 0.86555(16) 0.0276(6) Uani 1 1 d . . . . .
C5 C 0.0384(3) 0.9751(3) 0.88357(17) 0.0293(7) Uani 1 1 d . . . . .
C6 C 0.0333(5) 0.7908(4) 0.9764(2) 0.0558(12) Uani 1 1 d . . . . .
H6A H -0.0141 0.7719 0.9438 0.084 Uiso 1 1 calc R U . . .
H6B H -0.0263 0.8334 1.0167 0.084 Uiso 1 1 calc R U . . .
H6C H 0.1014 0.7107 0.9943 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2995(5) 0.7902(4) 1.0039(2) 0.0609(13) Uani 1 1 d . . . . .
H7A H 0.3451 0.7055 0.9854 0.091 Uiso 1 1 calc R U . . .
H7B H 0.2507 0.7830 1.0498 0.091 Uiso 1 1 calc R U . . .
H7C H 0.3622 0.8234 1.0105 0.091 Uiso 1 1 calc R U . . .
C8 C 0.3261(4) 1.0297(4) 0.9093(3) 0.0551(11) Uani 1 1 d . . . . .
H8A H 0.3517 1.0565 0.8605 0.083 Uiso 1 1 calc R U . . .
H8B H 0.4013 0.9606 0.9297 0.083 Uiso 1 1 calc R U . . .
H8C H 0.2923 1.1026 0.9387 0.083 Uiso 1 1 calc R U . . .
C9 C 0.0957(4) 1.1565(3) 0.8135(2) 0.0489(10) Uani 1 1 d . . . . .
H9A H 0.0549 1.2339 0.8395 0.073 Uiso 1 1 calc R U . . .
H9B H 0.0388 1.1597 0.7787 0.073 Uiso 1 1 calc R U . . .
H9C H 0.1782 1.1514 0.7884 0.073 Uiso 1 1 calc R U . . .
C10 C -0.0861(3) 1.0040(5) 0.8526(2) 0.0572(12) Uani 1 1 d . . . . .
H10A H -0.1108 1.0844 0.8220 0.086 Uiso 1 1 calc R U . . .
H10B H -0.1544 1.0122 0.8916 0.086 Uiso 1 1 calc R U . . .
H10C H -0.0738 0.9342 0.8242 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0960(3) 0.9438(3) 0.58041(15) 0.0246(6) Uani 1 1 d . . . . .
C12 C 0.2026(3) 0.9767(3) 0.56244(15) 0.0234(6) Uani 1 1 d . . . . .
C13 C 0.3022(3) 0.8771(3) 0.52512(15) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.2587(3) 0.7803(3) 0.52169(15) 0.0265(6) Uani 1 1 d . . . . .
C15 C 0.1314(3) 0.8226(3) 0.55524(16) 0.0276(7) Uani 1 1 d . . . . .
C16 C -0.0341(3) 1.0245(4) 0.61611(18) 0.0382(8) Uani 1 1 d . . . . .
H16A H -0.0561 0.9746 0.6576 0.057 Uiso 1 1 calc R U . . .
H16B H -0.0993 1.0510 0.5822 0.057 Uiso 1 1 calc R U . . .
H16C H -0.0318 1.1006 0.6319 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2117(4) 1.0962(3) 0.57935(18) 0.0339(7) Uani 1 1 d . . . . .
H17A H 0.1342 1.1462 0.6096 0.051 Uiso 1 1 calc R U . . .
H17B H 0.2183 1.1476 0.5348 0.051 Uiso 1 1 calc R U . . .
H17C H 0.2883 1.0721 0.6047 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4285(3) 0.8775(4) 0.49184(17) 0.0353(7) Uani 1 1 d . . . . .
H18A H 0.4570 0.9221 0.5213 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4176 0.9216 0.4437 0.053 Uiso 1 1 calc R U . . .
H18C H 0.4933 0.7891 0.4887 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3334(4) 0.6581(4) 0.48574(19) 0.0429(9) Uani 1 1 d . . . . .
H19A H 0.4253 0.6266 0.4921 0.064 Uiso 1 1 calc R U . . .
H19B H 0.3218 0.6742 0.4346 0.064 Uiso 1 1 calc R U . . .
H19C H 0.3018 0.5936 0.5071 0.064 Uiso 1 1 calc R U . . .
C20 C 0.0421(4) 0.7566(4) 0.5601(2) 0.0420(9) Uani 1 1 d . . . . .
H20A H 0.0899 0.6713 0.5427 0.063 Uiso 1 1 calc R U . . .
H20B H -0.0294 0.8072 0.5309 0.063 Uiso 1 1 calc R U . . .
H20C H 0.0078 0.7483 0.6101 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1929(3) 0.4134(3) 0.83360(17) 0.0279(7) Uani 1 1 d . . . . .
C22 C 0.3147(3) 0.3528(3) 0.85998(16) 0.0269(6) Uani 1 1 d . . . . .
C23 C 0.4064(3) 0.2931(3) 0.80347(18) 0.0264(6) Uani 1 1 d . . . . .
C24 C 0.3409(3) 0.3200(3) 0.74138(16) 0.0256(6) Uani 1 1 d . . . . .
C25 C 0.2087(3) 0.3941(3) 0.76019(17) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.0655(4) 0.4786(4) 0.8774(3) 0.0525(11) Uani 1 1 d . . . . .
H26A H 0.0350 0.4142 0.9004 0.079 Uiso 1 1 calc R U . . .
H26B H 0.0019 0.5400 0.8461 0.079 Uiso 1 1 calc R U . . .
H26C H 0.0770 0.5239 0.9141 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3416(5) 0.3479(4) 0.93597(19) 0.0500(10) Uani 1 1 d . . . . .
H27A H 0.3782 0.2585 0.9560 0.075 Uiso 1 1 calc R U . . .
H27B H 0.2610 0.3964 0.9644 0.075 Uiso 1 1 calc R U . . .
H27C H 0.4033 0.3854 0.9369 0.075 Uiso 1 1 calc R U . . .
C28 C 0.5470(3) 0.2086(3) 0.8103(3) 0.0473(10) Uani 1 1 d . . . . .
H28A H 0.5795 0.2431 0.8435 0.071 Uiso 1 1 calc R U . . .
H28B H 0.5960 0.2057 0.7633 0.071 Uiso 1 1 calc R U . . .
H28C H 0.5570 0.1219 0.8284 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4022(4) 0.2708(4) 0.6698(2) 0.0445(9) Uani 1 1 d . . . . .
H29A H 0.4912 0.2634 0.6628 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3529 0.3305 0.6321 0.067 Uiso 1 1 calc R U . . .
H29C H 0.4026 0.1865 0.6679 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1017(4) 0.4369(4) 0.7121(2) 0.0486(10) Uani 1 1 d . . . . .
H30A H 0.0393 0.5242 0.7214 0.073 Uiso 1 1 calc R U . . .
H30B H 0.0582 0.3790 0.7217 0.073 Uiso 1 1 calc R U . . .
H30C H 0.1380 0.4354 0.6620 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7252(3) 0.6764(3) 0.78796(18) 0.0283(7) Uani 1 1 d . . . . .
C32 C 0.7506(3) 0.5448(3) 0.79152(16) 0.0252(6) Uani 1 1 d . . . . .
C33 C 0.7699(3) 0.5093(3) 0.72052(16) 0.0232(6) Uani 1 1 d . . . . .
C34 C 0.7547(3) 0.6191(3) 0.67371(17) 0.0278(7) Uani 1 1 d . . . . .
C35 C 0.7260(3) 0.7228(3) 0.71500(19) 0.0300(7) Uani 1 1 d . . . . .
C36 C 0.7096(3) 0.7514(4) 0.8502(2) 0.0448(9) Uani 1 1 d . . . . .
H36A H 0.6544 0.8420 0.8388 0.067 Uiso 1 1 calc R U . . .
H36B H 0.7945 0.7428 0.8600 0.067 Uiso 1 1 calc R U . . .
H36C H 0.6698 0.7184 0.8926 0.067 Uiso 1 1 calc R U . . .
C37 C 0.7554(3) 0.4596(4) 0.85937(19) 0.0375(8) Uani 1 1 d . . . . .
H37A H 0.6681 0.4845 0.8838 0.056 Uiso 1 1 calc R U . . .
H37B H 0.8115 0.4683 0.8907 0.056 Uiso 1 1 calc R U . . .
H37C H 0.7897 0.3703 0.8478 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8070(3) 0.3779(3) 0.6980(2) 0.0350(8) Uani 1 1 d . . . . .
H38A H 0.8006 0.3208 0.7400 0.053 Uiso 1 1 calc R U . . .
H38B H 0.8959 0.3448 0.6754 0.053 Uiso 1 1 calc R U . . .
H38C H 0.7486 0.3823 0.6638 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7760(3) 0.6211(4) 0.59342(19) 0.0419(9) Uani 1 1 d . . . . .
H39A H 0.7415 0.7100 0.5726 0.063 Uiso 1 1 calc R U . . .
H39B H 0.7317 0.5754 0.5768 0.063 Uiso 1 1 calc R U . . .
H39C H 0.8687 0.5790 0.5786 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7032(4) 0.8587(4) 0.6876(3) 0.0490(10) Uani 1 1 d . . . . .
H40A H 0.7677 0.8806 0.7041 0.073 Uiso 1 1 calc R U . . .
H40B H 0.6165 0.9173 0.7057 0.073 Uiso 1 1 calc R U . . .
H40C H 0.7106 0.8662 0.6352 0.073 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
Sc1 Cnt1 2.202 . ?
Sc2 Cnt2 2.213 . ?
Sc3 Cnt3 2.216 . ?
Sc4 Cnt4 2.214 . ?
Sc1 O1 2.0455(19) . ?
Sc1 O3 2.093(2) . ?
Sc1 O2 2.093(2) . ?
Sc1 O4 2.100(2) . ?
Sc1 C4 2.498(3) . ?
Sc1 C3 2.504(3) . ?
Sc1 C5 2.505(3) . ?
Sc1 C2 2.506(3) . ?
Sc1 C1 2.521(3) . ?
Sc1 Sc4 3.3255(7) . ?
Sc1 Sc2 3.3303(7) . ?
Sc1 Sc3 3.3304(7) . ?
Sc2 O1 2.0402(19) . ?
Sc2 O2 2.093(2) . ?
Sc2 O5 2.103(2) . ?
Sc2 O7 2.110(2) . ?
Sc2 C14 2.505(3) . ?
Sc2 C12 2.517(3) . ?
Sc2 C15 2.519(3) . ?
Sc2 C13 2.521(3) . ?
Sc2 C11 2.535(3) . ?
Sc2 Sc4 3.3284(7) . ?
Sc2 Sc3 3.3362(7) . ?
Sc3 O1 2.0423(19) . ?
Sc3 O6 2.087(2) . ?
Sc3 O3 2.097(2) . ?
Sc3 O5 2.100(2) . ?
Sc3 C25 2.509(3) . ?
Sc3 C24 2.514(3) . ?
Sc3 C21 2.520(3) . ?
Sc3 C22 2.523(3) . ?
Sc3 C23 2.537(3) . ?
Sc3 Sc4 3.3299(7) . ?
Sc4 O1 2.0292(18) . ?
Sc4 O7 2.093(2) . ?
Sc4 O4 2.094(2) . ?
Sc4 O6 2.114(2) . ?
Sc4 C32 2.499(3) . ?
Sc4 C33 2.511(3) . ?
Sc4 C34 2.528(3) . ?
Sc4 C31 2.530(3) . ?
Sc4 C35 2.534(3) . ?
C1 C5 1.407(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.501(5) . ?
C2 C3 1.413(5) . ?
C2 C7 1.503(5) . ?
C3 C4 1.399(5) . ?
C3 C8 1.509(5) . ?
C4 C5 1.411(5) . ?
C4 C9 1.505(5) . ?
C5 C10 1.511(5) . ?
C11 C15 1.414(5) . ?
C11 C12 1.417(4) . ?
C11 C16 1.502(4) . ?
C12 C13 1.414(4) . ?
C12 C17 1.510(4) . ?
C13 C14 1.421(4) . ?
C13 C18 1.499(4) . ?
C14 C15 1.411(5) . ?
C14 C19 1.504(5) . ?
C15 C20 1.507(4) . ?
C21 C22 1.404(5) . ?
C21 C25 1.413(5) . ?
C21 C26 1.510(5) . ?
C22 C23 1.411(5) . ?
C22 C27 1.505(4) . ?
C23 C24 1.417(4) . ?
C23 C28 1.504(4) . ?
C24 C25 1.411(4) . ?
C24 C29 1.501(4) . ?
C25 C30 1.506(4) . ?
C31 C35 1.415(5) . ?
C31 C32 1.417(4) . ?
C31 C36 1.505(5) . ?
C32 C33 1.420(4) . ?
C32 C37 1.505(4) . ?
C33 C34 1.409(4) . ?
C33 C38 1.499(4) . ?
C34 C35 1.416(5) . ?
C34 C39 1.505(5) . ?
C35 C40 1.510(5) . ?

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
O1 Sc1 O3 72.78(8) . . ?
O1 Sc1 O2 72.63(8) . . ?
O3 Sc1 O2 112.12(8) . . ?
O1 Sc1 O4 72.61(8) . . ?
O3 Sc1 O4 110.91(9) . . ?
O2 Sc1 O4 111.56(9) . . ?
O1 Sc1 C4 151.19(9) . . ?
O3 Sc1 C4 130.84(10) . . ?
O2 Sc1 C4 81.77(9) . . ?
O4 Sc1 C4 106.01(10) . . ?
O1 Sc1 C3 152.17(9) . . ?
O3 Sc1 C3 126.65(10) . . ?
O2 Sc1 C3 110.24(10) . . ?
O4 Sc1 C3 81.05(9) . . ?
C4 Sc1 C3 32.49(11) . . ?
O1 Sc1 C5 150.69(9) . . ?
O3 Sc1 C5 99.28(10) . . ?
O2 Sc1 C5 85.22(10) . . ?
O4 Sc1 C5 134.97(9) . . ?
C4 Sc1 C5 32.76(11) . . ?
C3 Sc1 C5 53.98(10) . . ?
O1 Sc1 C2 151.96(9) . . ?
O3 Sc1 C2 93.98(10) . . ?
O2 Sc1 C2 135.26(9) . . ?
O4 Sc1 C2 90.20(10) . . ?
C4 Sc1 C2 54.20(10) . . ?
C3 Sc1 C2 32.77(11) . . ?
C5 Sc1 C2 54.10(11) . . ?
O1 Sc1 C1 151.30(9) . . ?
O3 Sc1 C1 78.75(9) . . ?
O2 Sc1 C1 116.22(10) . . ?
O4 Sc1 C1 122.45(10) . . ?
C4 Sc1 C1 54.02(10) . . ?
C3 Sc1 C1 53.90(10) . . ?
C5 Sc1 C1 32.51(11) . . ?
C2 Sc1 C1 32.54(11) . . ?
O1 Sc1 Sc4 35.14(5) . . ?
O3 Sc1 Sc4 91.31(6) . . ?
O2 Sc1 Sc4 92.00(6) . . ?
O4 Sc1 Sc4 37.47(6) . . ?
C4 Sc1 Sc4 136.64(8) . . ?
C3 Sc1 Sc4 118.07(8) . . ?
C5 Sc1 Sc4 169.34(8) . . ?
C2 Sc1 Sc4 124.27(8) . . ?
C1 Sc1 Sc4 151.78(8) . . ?
O1 Sc1 Sc2 35.35(5) . . ?
O3 Sc1 Sc2 92.50(6) . . ?
O2 Sc1 Sc2 37.28(6) . . ?
O4 Sc1 Sc2 91.70(6) . . ?
C4 Sc1 Sc2 117.93(7) . . ?
C3 Sc1 Sc2 140.28(8) . . ?
C5 Sc1 Sc2 120.28(7) . . ?
C2 Sc1 Sc2 172.10(8) . . ?
C1 Sc1 Sc2 145.72(8) . . ?
Sc4 Sc1 Sc2 60.009(15) . . ?
O1 Sc1 Sc3 35.41(5) . . ?
O3 Sc1 Sc3 37.39(6) . . ?
O2 Sc1 Sc3 91.61(6) . . ?
O4 Sc1 Sc3 92.12(6) . . ?
C4 Sc1 Sc3 161.86(8) . . ?
C3 Sc1 Sc3 158.12(8) . . ?
C5 Sc1 Sc3 130.23(8) . . ?
C2 Sc1 Sc3 127.48(8) . . ?
C1 Sc1 Sc3 116.00(7) . . ?
Sc4 Sc1 Sc3 60.039(15) . . ?
Sc2 Sc1 Sc3 60.115(15) . . ?
O1 Sc2 O2 72.75(8) . . ?
O1 Sc2 O5 72.62(7) . . ?
O2 Sc2 O5 111.99(8) . . ?
O1 Sc2 O7 72.47(8) . . ?
O2 Sc2 O7 111.59(8) . . ?
O5 Sc2 O7 110.83(9) . . ?
O1 Sc2 C14 152.64(9) . . ?
O2 Sc2 C14 133.88(9) . . ?
O5 Sc2 C14 88.29(9) . . ?
O7 Sc2 C14 97.42(10) . . ?
O1 Sc2 C12 150.42(8) . . ?
O2 Sc2 C12 85.73(9) . . ?
O5 Sc2 C12 135.75(9) . . ?
O7 Sc2 C12 98.04(9) . . ?
C14 Sc2 C12 54.34(10) . . ?
O1 Sc2 C15 151.76(9) . . ?
O2 Sc2 C15 107.14(10) . . ?
O5 Sc2 C15 81.86(9) . . ?
O7 Sc2 C15 129.62(10) . . ?
C14 Sc2 C15 32.62(11) . . ?
C12 Sc2 C15 53.93(10) . . ?
O1 Sc2 C13 152.12(9) . . ?
O2 Sc2 C13 117.52(9) . . ?
O5 Sc2 C13 120.42(9) . . ?
O7 Sc2 C13 79.70(9) . . ?
C14 Sc2 C13 32.85(10) . . ?
C12 Sc2 C13 32.62(10) . . ?
C15 Sc2 C13 53.93(10) . . ?
O1 Sc2 C11 150.22(9) . . ?
O2 Sc2 C11 79.84(9) . . ?
O5 Sc2 C11 108.34(9) . . ?
O7 Sc2 C11 130.12(9) . . ?
C14 Sc2 C11 54.18(10) . . ?
C12 Sc2 C11 32.57(10) . . ?
C15 Sc2 C11 32.50(10) . . ?
C13 Sc2 C11 53.96(10) . . ?
O1 Sc2 Sc4 35.01(5) . . ?
O2 Sc2 Sc4 91.93(6) . . ?
O5 Sc2 Sc4 91.27(6) . . ?
O7 Sc2 Sc4 37.45(6) . . ?
C14 Sc2 Sc4 130.05(8) . . ?
C12 Sc2 Sc4 129.76(7) . . ?
C15 Sc2 Sc4 160.94(8) . . ?
C13 Sc2 Sc4 117.14(7) . . ?
C11 Sc2 Sc4 160.35(7) . . ?
O1 Sc2 Sc1 35.45(5) . . ?
O2 Sc2 Sc1 37.29(6) . . ?
O5 Sc2 Sc1 92.36(6) . . ?
O7 Sc2 Sc1 91.67(6) . . ?
C14 Sc2 Sc1 170.00(8) . . ?
C12 Sc2 Sc1 120.34(7) . . ?
C15 Sc2 Sc1 137.71(8) . . ?
C13 Sc2 Sc1 147.12(7) . . ?
C11 Sc2 Sc1 116.38(7) . . ?
Sc4 Sc2 Sc1 59.924(15) . . ?
O1 Sc2 Sc3 35.22(5) . . ?
O2 Sc2 Sc3 91.46(6) . . ?
O5 Sc2 Sc3 37.42(6) . . ?
O7 Sc2 Sc3 92.01(6) . . ?
C14 Sc2 Sc3 123.52(7) . . ?
C12 Sc2 Sc3 169.90(7) . . ?
C15 Sc2 Sc3 118.18(7) . . ?
C13 Sc2 Sc3 150.95(7) . . ?
C11 Sc2 Sc3 137.35(7) . . ?
Sc4 Sc2 Sc3 59.953(14) . . ?
Sc1 Sc2 Sc3 59.944(15) . . ?
O1 Sc3 O6 72.86(8) . . ?
O1 Sc3 O3 72.77(8) . . ?
O6 Sc3 O3 110.81(9) . . ?
O1 Sc3 O5 72.65(7) . . ?
O6 Sc3 O5 110.55(9) . . ?
O3 Sc3 O5 113.44(9) . . ?
O1 Sc3 C25 151.49(9) . . ?
O6 Sc3 C25 129.43(9) . . ?
O3 Sc3 C25 107.66(10) . . ?
O5 Sc3 C25 81.69(9) . . ?
O1 Sc3 C24 153.17(9) . . ?
O6 Sc3 C24 97.13(9) . . ?
O3 Sc3 C24 133.52(9) . . ?
O5 Sc3 C24 88.58(9) . . ?
C25 Sc3 C24 32.62(10) . . ?
O1 Sc3 C21 150.01(9) . . ?
O6 Sc3 C21 130.02(10) . . ?
O3 Sc3 C21 79.91(9) . . ?
O5 Sc3 C21 108.42(10) . . ?
C25 Sc3 C21 32.63(10) . . ?
C24 Sc3 C21 53.90(10) . . ?
O1 Sc3 C22 150.39(9) . . ?
O6 Sc3 C22 98.23(9) . . ?
O3 Sc3 C22 84.93(9) . . ?
O5 Sc3 C22 135.65(9) . . ?
C25 Sc3 C22 53.99(10) . . ?
C24 Sc3 C22 53.99(10) . . ?
C21 Sc3 C22 32.33(10) . . ?
O1 Sc3 C23 152.62(8) . . ?
O6 Sc3 C23 79.85(9) . . ?
O3 Sc3 C23 116.33(10) . . ?
O5 Sc3 C23 120.47(9) . . ?
C25 Sc3 C23 53.87(9) . . ?
C24 Sc3 C23 32.58(10) . . ?
C21 Sc3 C23 53.55(10) . . ?
C22 Sc3 C23 32.39(10) . . ?
O1 Sc3 Sc4 35.00(5) . . ?
O6 Sc3 Sc4 37.86(6) . . ?
O3 Sc3 Sc4 91.12(6) . . ?
O5 Sc3 Sc4 91.29(6) . . ?
C25 Sc3 Sc4 161.21(8) . . ?
C24 Sc3 Sc4 130.49(7) . . ?
C21 Sc3 Sc4 160.24(8) . . ?
C22 Sc3 Sc4 129.97(7) . . ?
C23 Sc3 Sc4 117.67(7) . . ?
O1 Sc3 Sc1 35.47(5) . . ?
O6 Sc3 Sc1 92.26(6) . . ?
O3 Sc3 Sc1 37.31(6) . . ?
O5 Sc3 Sc1 92.42(6) . . ?
C25 Sc3 Sc1 137.37(8) . . ?
C24 Sc3 Sc1 169.55(7) . . ?
C21 Sc3 Sc1 116.13(7) . . ?
C22 Sc3 Sc1 120.14(7) . . ?
C23 Sc3 Sc1 146.95(8) . . ?
Sc4 Sc3 Sc1 59.908(15) . . ?
O1 Sc3 Sc2 35.17(5) . . ?
O6 Sc3 Sc2 92.06(6) . . ?
O3 Sc3 Sc2 92.27(6) . . ?
O5 Sc3 Sc2 37.49(5) . . ?
C25 Sc3 Sc2 118.03(7) . . ?
C24 Sc3 Sc2 123.96(7) . . ?
C21 Sc3 Sc2 137.36(8) . . ?
C22 Sc3 Sc2 169.67(8) . . ?
C23 Sc3 Sc2 151.35(8) . . ?
Sc4 Sc3 Sc2 59.908(15) . . ?
Sc1 Sc3 Sc2 59.941(15) . . ?
O1 Sc4 O7 73.04(8) . . ?
O1 Sc4 O4 73.07(8) . . ?
O7 Sc4 O4 111.19(9) . . ?
O1 Sc4 O6 72.56(8) . . ?
O7 Sc4 O6 111.88(9) . . ?
O4 Sc4 O6 112.10(9) . . ?
O1 Sc4 C32 149.86(9) . . ?
O7 Sc4 C32 135.48(9) . . ?
O4 Sc4 C32 98.36(9) . . ?
O6 Sc4 C32 84.88(9) . . ?
O1 Sc4 C33 150.13(8) . . ?
O7 Sc4 C33 106.91(9) . . ?
O4 Sc4 C33 130.43(9) . . ?
O6 Sc4 C33 80.32(9) . . ?
C32 Sc4 C33 32.92(10) . . ?
O1 Sc4 C34 152.31(9) . . ?
O7 Sc4 C34 81.45(9) . . ?
O4 Sc4 C34 127.77(9) . . ?
O6 Sc4 C34 108.43(10) . . ?
C32 Sc4 C34 54.03(10) . . ?
C33 Sc4 C34 32.47(10) . . ?
O1 Sc4 C31 151.82(9) . . ?
O7 Sc4 C31 121.45(10) . . ?
O4 Sc4 C31 78.93(9) . . ?
O6 Sc4 C31 116.52(9) . . ?
C32 Sc4 C31 32.72(10) . . ?
C33 Sc4 C31 54.16(10) . . ?
C34 Sc4 C31 53.75(10) . . ?
O1 Sc4 C35 153.14(9) . . ?
O7 Sc4 C35 89.49(10) . . ?
O4 Sc4 C35 95.50(10) . . ?
O6 Sc4 C35 133.95(9) . . ?
C32 Sc4 C35 54.14(10) . . ?
C33 Sc4 C35 54.07(10) . . ?
C34 Sc4 C35 32.49(11) . . ?
C31 Sc4 C35 32.45(11) . . ?
O1 Sc4 Sc1 35.46(5) . . ?
O7 Sc4 Sc1 92.11(6) . . ?
O4 Sc4 Sc1 37.61(6) . . ?
O6 Sc4 Sc1 91.91(6) . . ?
C32 Sc4 Sc1 129.62(7) . . ?
C33 Sc4 Sc1 160.95(7) . . ?
C34 Sc4 Sc1 159.64(8) . . ?
C31 Sc4 Sc1 116.47(7) . . ?
C35 Sc4 Sc1 128.98(8) . . ?
O1 Sc4 Sc2 35.23(5) . . ?
O7 Sc4 Sc2 37.81(6) . . ?
O4 Sc4 Sc2 91.88(6) . . ?
O6 Sc4 Sc2 91.79(6) . . ?
C32 Sc4 Sc2 169.75(8) . . ?
C33 Sc4 Sc2 136.92(7) . . ?
C34 Sc4 Sc2 118.52(7) . . ?
C31 Sc4 Sc2 151.67(8) . . ?
C35 Sc4 Sc2 124.54(8) . . ?
Sc1 Sc4 Sc2 60.067(15) . . ?
O1 Sc4 Sc3 35.26(5) . . ?
O7 Sc4 Sc3 92.49(6) . . ?
O4 Sc4 Sc3 92.26(6) . . ?
O6 Sc4 Sc3 37.30(6) . . ?
C32 Sc4 Sc3 119.60(7) . . ?
C33 Sc4 Sc3 116.74(7) . . ?
C34 Sc4 Sc3 139.07(8) . . ?
C31 Sc4 Sc3 145.93(8) . . ?
C35 Sc4 Sc3 170.70(8) . . ?
Sc1 Sc4 Sc3 60.054(15) . . ?
Sc2 Sc4 Sc3 60.139(15) . . ?
Sc4 O1 Sc2 109.75(9) . . ?
Sc4 O1 Sc3 109.74(9) . . ?
Sc2 O1 Sc3 109.61(8) . . ?
Sc4 O1 Sc1 109.40(8) . . ?
Sc2 O1 Sc1 109.20(8) . . ?
Sc3 O1 Sc1 109.12(8) . . ?
Sc2 O2 Sc1 105.43(9) . . ?
Sc1 O3 Sc3 105.30(9) . . ?
Sc4 O4 Sc1 104.92(9) . . ?
Sc3 O5 Sc2 105.09(9) . . ?
Sc3 O6 Sc4 104.84(9) . . ?
Sc4 O7 Sc2 104.74(9) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 126.1(4) . . ?
C2 C1 C6 125.6(3) . . ?
C5 C1 Sc1 73.09(17) . . ?
C2 C1 Sc1 73.13(18) . . ?
C6 C1 Sc1 123.2(2) . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 C7 126.3(3) . . ?
C3 C2 C7 126.1(4) . . ?
C1 C2 Sc1 74.33(17) . . ?
C3 C2 Sc1 73.54(17) . . ?
C7 C2 Sc1 117.7(2) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 C8 125.0(3) . . ?
C2 C3 C8 126.5(3) . . ?
C4 C3 Sc1 73.53(17) . . ?
C2 C3 Sc1 73.70(17) . . ?
C8 C3 Sc1 122.5(2) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 C9 125.3(3) . . ?
C5 C4 C9 126.7(3) . . ?
C3 C4 Sc1 73.98(17) . . ?
C5 C4 Sc1 73.87(17) . . ?
C9 C4 Sc1 120.6(2) . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 C10 124.8(3) . . ?
C4 C5 C10 127.2(3) . . ?
C1 C5 Sc1 74.40(18) . . ?
C4 C5 Sc1 73.37(17) . . ?
C10 C5 Sc1 118.8(2) . . ?
C15 C11 C12 107.5(3) . . ?
C15 C11 C16 125.4(3) . . ?
C12 C11 C16 127.0(3) . . ?
C15 C11 Sc2 73.17(16) . . ?
C12 C11 Sc2 73.02(16) . . ?
C16 C11 Sc2 121.9(2) . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 C17 124.7(3) . . ?
C11 C12 C17 127.1(3) . . ?
C13 C12 Sc2 73.85(16) . . ?
C11 C12 Sc2 74.41(16) . . ?
C17 C12 Sc2 117.79(19) . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 C18 125.8(3) . . ?
C14 C13 C18 126.2(3) . . ?
C12 C13 Sc2 73.54(16) . . ?
C14 C13 Sc2 72.99(16) . . ?
C18 C13 Sc2 121.7(2) . . ?
C15 C14 C13 107.6(3) . . ?
C15 C14 C19 126.6(3) . . ?
C13 C14 C19 125.7(3) . . ?
C15 C14 Sc2 74.24(16) . . ?
C13 C14 Sc2 74.16(16) . . ?
C19 C14 Sc2 119.5(2) . . ?
C14 C15 C11 108.7(3) . . ?
C14 C15 C20 126.9(3) . . ?
C11 C15 C20 124.3(3) . . ?
C14 C15 Sc2 73.14(16) . . ?
C11 C15 Sc2 74.34(16) . . ?
C20 C15 Sc2 121.7(2) . . ?
C22 C21 C25 108.4(3) . . ?
C22 C21 C26 125.9(3) . . ?
C25 C21 C26 125.6(3) . . ?
C22 C21 Sc3 73.96(17) . . ?
C25 C21 Sc3 73.26(16) . . ?
C26 C21 Sc3 122.6(2) . . ?
C21 C22 C23 108.0(3) . . ?
C21 C22 C27 125.9(3) . . ?
C23 C22 C27 126.0(3) . . ?
C21 C22 Sc3 73.71(17) . . ?
C23 C22 Sc3 74.34(17) . . ?
C27 C22 Sc3 119.8(2) . . ?
C22 C23 C24 107.9(3) . . ?
C22 C23 C28 125.3(3) . . ?
C24 C23 C28 126.7(3) . . ?
C22 C23 Sc3 73.27(17) . . ?
C24 C23 Sc3 72.82(16) . . ?
C28 C23 Sc3 122.8(2) . . ?
C25 C24 C23 107.9(3) . . ?
C25 C24 C29 126.8(3) . . ?
C23 C24 C29 125.2(3) . . ?
C25 C24 Sc3 73.50(16) . . ?
C23 C24 Sc3 74.60(16) . . ?
C29 C24 Sc3 120.5(2) . . ?
C24 C25 C21 107.8(3) . . ?
C24 C25 C30 126.2(3) . . ?
C21 C25 C30 125.9(3) . . ?
C24 C25 Sc3 73.88(16) . . ?
C21 C25 Sc3 74.11(16) . . ?
C30 C25 Sc3 121.2(2) . . ?
C35 C31 C32 108.0(3) . . ?
C35 C31 C36 125.7(3) . . ?
C32 C31 C36 126.2(3) . . ?
C35 C31 Sc4 73.91(17) . . ?
C32 C31 Sc4 72.43(16) . . ?
C36 C31 Sc4 122.8(2) . . ?
C31 C32 C33 108.0(3) . . ?
C31 C32 C37 125.2(3) . . ?
C33 C32 C37 126.7(3) . . ?
C31 C32 Sc4 74.85(17) . . ?
C33 C32 Sc4 74.01(16) . . ?
C37 C32 Sc4 117.1(2) . . ?
C34 C33 C32 107.7(3) . . ?
C34 C33 C38 125.3(3) . . ?
C32 C33 C38 127.0(3) . . ?
C34 C33 Sc4 74.44(17) . . ?
C32 C33 Sc4 73.08(16) . . ?
C38 C33 Sc4 120.74(19) . . ?
C33 C34 C35 108.5(3) . . ?
C33 C34 C39 124.9(3) . . ?
C35 C34 C39 126.5(3) . . ?
C33 C34 Sc4 73.09(16) . . ?
C35 C34 Sc4 73.97(17) . . ?
C39 C34 Sc4 122.5(2) . . ?
C31 C35 C34 107.8(3) . . ?
C31 C35 C40 125.1(3) . . ?
C34 C35 C40 127.1(3) . . ?
C31 C35 Sc4 73.64(17) . . ?
C34 C35 Sc4 73.55(16) . . ?
C40 C35 Sc4 119.7(2) . . ?

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
C5 C1 C2 C3 1.3(3) . . . . ?
C6 C1 C2 C3 -174.3(3) . . . . ?
Sc1 C1 C2 C3 66.5(2) . . . . ?
C5 C1 C2 C7 -178.4(3) . . . . ?
C6 C1 C2 C7 6.0(5) . . . . ?
Sc1 C1 C2 C7 -113.1(3) . . . . ?
C5 C1 C2 Sc1 -65.3(2) . . . . ?
C6 C1 C2 Sc1 119.2(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C3 C4 178.5(3) . . . . ?
Sc1 C2 C3 C4 65.9(2) . . . . ?
C1 C2 C3 C8 174.2(3) . . . . ?
C7 C2 C3 C8 -6.1(5) . . . . ?
Sc1 C2 C3 C8 -118.7(3) . . . . ?
C1 C2 C3 Sc1 -67.1(2) . . . . ?
C7 C2 C3 Sc1 112.6(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C8 C3 C4 C5 -174.9(3) . . . . ?
Sc1 C3 C4 C5 66.6(2) . . . . ?
C2 C3 C4 C9 177.5(3) . . . . ?
C8 C3 C4 C9 2.0(5) . . . . ?
Sc1 C3 C4 C9 -116.5(3) . . . . ?
C2 C3 C4 Sc1 -66.0(2) . . . . ?
C8 C3 C4 Sc1 118.5(3) . . . . ?
C2 C1 C5 C4 -0.9(3) . . . . ?
C6 C1 C5 C4 174.6(3) . . . . ?
Sc1 C1 C5 C4 -66.2(2) . . . . ?
C2 C1 C5 C10 179.8(3) . . . . ?
C6 C1 C5 C10 -4.6(5) . . . . ?
Sc1 C1 C5 C10 114.6(3) . . . . ?
C2 C1 C5 Sc1 65.3(2) . . . . ?
C6 C1 C5 Sc1 -119.2(3) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
C9 C4 C5 C1 -176.6(3) . . . . ?
Sc1 C4 C5 C1 66.9(2) . . . . ?
C3 C4 C5 C10 179.4(3) . . . . ?
C9 C4 C5 C10 2.6(5) . . . . ?
Sc1 C4 C5 C10 -113.9(3) . . . . ?
C3 C4 C5 Sc1 -66.7(2) . . . . ?
C9 C4 C5 Sc1 116.5(3) . . . . ?
C15 C11 C12 C13 1.1(3) . . . . ?
C16 C11 C12 C13 -175.9(3) . . . . ?
Sc2 C11 C12 C13 66.68(19) . . . . ?
C15 C11 C12 C17 -178.8(3) . . . . ?
C16 C11 C12 C17 4.1(5) . . . . ?
Sc2 C11 C12 C17 -113.3(3) . . . . ?
C15 C11 C12 Sc2 -65.5(2) . . . . ?
C16 C11 C12 Sc2 117.5(3) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C17 C12 C13 C14 178.3(3) . . . . ?
Sc2 C12 C13 C14 65.4(2) . . . . ?
C11 C12 C13 C18 175.4(3) . . . . ?
C17 C12 C13 C18 -4.6(5) . . . . ?
Sc2 C12 C13 C18 -117.5(3) . . . . ?
C11 C12 C13 Sc2 -67.05(19) . . . . ?
C17 C12 C13 Sc2 112.9(3) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C18 C13 C14 C15 -175.5(3) . . . . ?
Sc2 C13 C14 C15 67.3(2) . . . . ?
C12 C13 C14 C19 179.0(3) . . . . ?
C18 C13 C14 C19 2.0(5) . . . . ?
Sc2 C13 C14 C19 -115.2(3) . . . . ?
C12 C13 C14 Sc2 -65.76(19) . . . . ?
C18 C13 C14 Sc2 117.2(3) . . . . ?
C13 C14 C15 C11 -0.8(3) . . . . ?
C19 C14 C15 C11 -178.3(3) . . . . ?
Sc2 C14 C15 C11 66.4(2) . . . . ?
C13 C14 C15 C20 175.4(3) . . . . ?
C19 C14 C15 C20 -2.1(5) . . . . ?
Sc2 C14 C15 C20 -117.4(3) . . . . ?
C13 C14 C15 Sc2 -67.23(19) . . . . ?
C19 C14 C15 Sc2 115.3(3) . . . . ?
C12 C11 C15 C14 -0.2(3) . . . . ?
C16 C11 C15 C14 176.9(3) . . . . ?
Sc2 C11 C15 C14 -65.6(2) . . . . ?
C12 C11 C15 C20 -176.5(3) . . . . ?
C16 C11 C15 C20 0.5(5) . . . . ?
Sc2 C11 C15 C20 118.0(3) . . . . ?
C12 C11 C15 Sc2 65.43(19) . . . . ?
C16 C11 C15 Sc2 -117.5(3) . . . . ?
C25 C21 C22 C23 -1.3(3) . . . . ?
C26 C21 C22 C23 174.1(3) . . . . ?
Sc3 C21 C22 C23 -67.0(2) . . . . ?
C25 C21 C22 C27 -178.9(3) . . . . ?
C26 C21 C22 C27 -3.6(5) . . . . ?
Sc3 C21 C22 C27 115.4(3) . . . . ?
C25 C21 C22 Sc3 65.7(2) . . . . ?
C26 C21 C22 Sc3 -118.9(3) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C27 C22 C23 C24 179.1(3) . . . . ?
Sc3 C22 C23 C24 -65.1(2) . . . . ?
C21 C22 C23 C28 -174.7(3) . . . . ?
C27 C22 C23 C28 2.9(5) . . . . ?
Sc3 C22 C23 C28 118.7(3) . . . . ?
C21 C22 C23 Sc3 66.6(2) . . . . ?
C27 C22 C23 Sc3 -115.8(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C28 C23 C24 C25 175.0(3) . . . . ?
Sc3 C23 C24 C25 -66.5(2) . . . . ?
C22 C23 C24 C29 -177.9(3) . . . . ?
C28 C23 C24 C29 -1.8(5) . . . . ?
Sc3 C23 C24 C29 116.7(3) . . . . ?
C22 C23 C24 Sc3 65.4(2) . . . . ?
C28 C23 C24 Sc3 -118.5(3) . . . . ?
C23 C24 C25 C21 0.3(3) . . . . ?
C29 C24 C25 C21 177.1(3) . . . . ?
Sc3 C24 C25 C21 -66.91(19) . . . . ?
C23 C24 C25 C30 -175.6(3) . . . . ?
C29 C24 C25 C30 1.1(5) . . . . ?
Sc3 C24 C25 C30 117.2(3) . . . . ?
C23 C24 C25 Sc3 67.3(2) . . . . ?
C29 C24 C25 Sc3 -116.0(3) . . . . ?
C22 C21 C25 C24 0.6(3) . . . . ?
C26 C21 C25 C24 -174.8(3) . . . . ?
Sc3 C21 C25 C24 66.75(19) . . . . ?
C22 C21 C25 C30 176.5(3) . . . . ?
C26 C21 C25 C30 1.1(5) . . . . ?
Sc3 C21 C25 C30 -117.3(3) . . . . ?
C22 C21 C25 Sc3 -66.2(2) . . . . ?
C26 C21 C25 Sc3 118.5(3) . . . . ?
C35 C31 C32 C33 1.2(3) . . . . ?
C36 C31 C32 C33 -174.7(3) . . . . ?
Sc4 C31 C32 C33 67.15(19) . . . . ?
C35 C31 C32 C37 -178.6(3) . . . . ?
C36 C31 C32 C37 5.5(5) . . . . ?
Sc4 C31 C32 C37 -112.7(3) . . . . ?
C35 C31 C32 Sc4 -65.9(2) . . . . ?
C36 C31 C32 Sc4 118.2(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C37 C32 C33 C34 179.1(3) . . . . ?
Sc4 C32 C33 C34 67.0(2) . . . . ?
C31 C32 C33 C38 176.2(3) . . . . ?
C37 C32 C33 C38 -4.0(5) . . . . ?
Sc4 C32 C33 C38 -116.1(3) . . . . ?
C31 C32 C33 Sc4 -67.7(2) . . . . ?
C37 C32 C33 Sc4 112.1(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C38 C33 C34 C35 -177.0(3) . . . . ?
Sc4 C33 C34 C35 66.0(2) . . . . ?
C32 C33 C34 C39 175.7(3) . . . . ?
C38 C33 C34 C39 -1.3(5) . . . . ?
Sc4 C33 C34 C39 -118.2(3) . . . . ?
C32 C33 C34 Sc4 -66.04(19) . . . . ?
C38 C33 C34 Sc4 116.9(3) . . . . ?
C32 C31 C35 C34 -1.3(3) . . . . ?
C36 C31 C35 C34 174.7(3) . . . . ?
Sc4 C31 C35 C34 -66.2(2) . . . . ?
C32 C31 C35 C40 -179.9(3) . . . . ?
C36 C31 C35 C40 -3.9(5) . . . . ?
Sc4 C31 C35 C40 115.2(3) . . . . ?
C32 C31 C35 Sc4 64.9(2) . . . . ?
C36 C31 C35 Sc4 -119.1(3) . . . . ?
C33 C34 C35 C31 0.8(3) . . . . ?
C39 C34 C35 C31 -174.9(3) . . . . ?
Sc4 C34 C35 C31 66.2(2) . . . . ?
C33 C34 C35 C40 179.4(3) . . . . ?
C39 C34 C35 C40 3.8(5) . . . . ?
Sc4 C34 C35 C40 -115.1(3) . . . . ?
C33 C34 C35 Sc4 -65.5(2) . . . . ?
C39 C34 C35 Sc4 118.9(3) . . . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.075



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qeg2
_database_code_depnum_ccdc_archive 'CCDC 2348489'
loop_
_audit_author_name
_audit_author_address
'Joe Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H53 I N2 O Sc2, C6 H14'
_chemical_formula_sum            'C40 H67 I N2 O Sc2'
_chemical_formula_weight         808.77

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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4651(9)
_cell_length_b                   14.9197(10)
_cell_length_c                   20.5495(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4128.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9677
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.24

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   0.5910
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    1.107
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
66828 Corrected reflections written to file qeg2.hkl 
Estimated minimum and maximum transmission:  0.5910  0.7461 
The ratio of these values is more reliable than their absolute values! 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66705
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12559
_reflns_number_gt                11609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A green crystal of approximate dimensions 0.294 x 0.205 x 0.188 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system. The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (30 sec/frame scan time). 
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program package. The diffraction symmetry was mmm and the systematic 
absences were consistent with the orthorhombic space group P212121 that was later 
determined to be correct. 
  
The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms were 
used throughout the analysis. Hydrogen atoms were included using a riding model.
Crystallographic disorder of the scandium and nitrogen atoms related to side-on and 
end-on isomerization was modeled as 82% consisting of the side-on isomer 
and 12% the end-on isomer.  
Nitrogen atoms of the end-on isomer were refined isotropically. 
  
Least squares analysis yielded wR2 = 0.0889 and Goof = 1.073 for 458 variables 
refined against 12559 data (0.70A), R1 = 0.0327 for those 11609 data with I > 2.0sigma(I). 
The absolute structure was assigned by refinement of the Flack parameter. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.3480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4921 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12559
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.43764(8) 0.34183(9) 0.16174(7) 0.0187(2) Uani 0.82 1 d . . P A 1
Sc2 Sc 0.14277(7) 0.32888(5) 0.21928(4) 0.01744(16) Uani 0.82 1 d . . P A 1
Sc1A Sc 0.4735(4) 0.3453(5) 0.1627(4) 0.0259(11) Uani 0.18 1 d . . P A 2
Sc2A Sc 0.1019(3) 0.3241(3) 0.2285(2) 0.0220(8) Uani 0.18 1 d . . P A 2
N1 N 0.2799(2) 0.3387(2) 0.16294(15) 0.0210(6) Uani 0.82 1 d . . P A 1
N2 N 0.3050(3) 0.33096(19) 0.22101(16) 0.0198(6) Uani 0.82 1 d . . P A 1
N1A N 0.3349(13) 0.3334(11) 0.1944(9) 0.025(3) Uiso 0.18 1 d . . P A 2
N2A N 0.2463(13) 0.3274(10) 0.2078(7) 0.024(3) Uiso 0.18 1 d . . P A 2
I1 I 0.51598(2) 0.49375(2) 0.23146(2) 0.02753(6) Uani 1 1 d . . . . .
O1 O 0.51635(19) 0.25749(14) 0.23510(12) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.5029(3) 0.4142(2) 0.05948(15) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.5820(3) 0.3584(2) 0.08016(16) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.5496(3) 0.2690(2) 0.07689(17) 0.0321(7) Uani 1 1 d . . . . .
C4 C 0.4507(3) 0.2694(3) 0.05410(17) 0.0350(8) Uani 1 1 d . . . . .
C5 C 0.4220(3) 0.3588(3) 0.04263(16) 0.0329(7) Uani 1 1 d . . . . .
C6 C 0.5080(3) 0.5141(2) 0.04957(19) 0.0424(9) Uani 1 1 d . . . . .
H6A H 0.4436 0.5409 0.0604 0.064 Uiso 1 1 calc R U . . .
H6B H 0.5241 0.5270 0.0040 0.064 Uiso 1 1 calc R U . . .
H6C H 0.5594 0.5394 0.0778 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6846(3) 0.3917(3) 0.0949(2) 0.0389(8) Uani 1 1 d . . . . .
H7A H 0.6812 0.4380 0.1287 0.058 Uiso 1 1 calc R U . . .
H7B H 0.7140 0.4171 0.0553 0.058 Uiso 1 1 calc R U . . .
H7C H 0.7256 0.3418 0.1102 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6113(4) 0.1855(3) 0.0875(2) 0.0460(10) Uani 1 1 d . . . . .
H8A H 0.6776 0.2025 0.1029 0.069 Uiso 1 1 calc R U . . .
H8B H 0.6172 0.1525 0.0465 0.069 Uiso 1 1 calc R U . . .
H8C H 0.5791 0.1474 0.1201 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3935(4) 0.1877(4) 0.0333(2) 0.0590(15) Uani 1 1 d . . . . .
H9A H 0.4046 0.1392 0.0645 0.089 Uiso 1 1 calc R U . . .
H9B H 0.4160 0.1688 -0.0099 0.089 Uiso 1 1 calc R U . . .
H9C H 0.3225 0.2021 0.0316 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3264(3) 0.3896(4) 0.0122(2) 0.0499(12) Uani 1 1 d . . . . .
H10A H 0.2704 0.3593 0.0332 0.075 Uiso 1 1 calc R U . . .
H10B H 0.3268 0.3751 -0.0343 0.075 Uiso 1 1 calc R U . . .
H10C H 0.3196 0.4546 0.0178 0.075 Uiso 1 1 calc R U . . .
C11 C 0.0969(3) 0.1873(2) 0.16131(18) 0.0314(7) Uani 1 1 d . . . . .
C12 C 0.1730(3) 0.1648(2) 0.20520(16) 0.0290(7) Uani 1 1 d . . . . .
C13 C 0.1383(3) 0.1761(2) 0.26916(18) 0.0303(6) Uani 1 1 d . . . . .
C14 C 0.0376(3) 0.2052(2) 0.2664(2) 0.0335(7) Uani 1 1 d . . . . .
C15 C 0.0123(3) 0.2108(2) 0.19884(19) 0.0342(7) Uani 1 1 d . . . . .
C16 C 0.1009(3) 0.1818(3) 0.08804(18) 0.0383(8) Uani 1 1 d . . . . .
H16A H 0.1684 0.1663 0.0743 0.057 Uiso 1 1 calc R U . . .
H16B H 0.0823 0.2399 0.0694 0.057 Uiso 1 1 calc R U . . .
H16C H 0.0545 0.1357 0.0728 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2729(3) 0.1281(2) 0.18562(19) 0.0346(8) Uani 1 1 d . . . . .
H17A H 0.2921 0.1532 0.1434 0.052 Uiso 1 1 calc R U . . .
H17B H 0.2691 0.0627 0.1824 0.052 Uiso 1 1 calc R U . . .
H17C H 0.3225 0.1446 0.2184 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1953(3) 0.1569(3) 0.33077(18) 0.0375(8) Uani 1 1 d . . . . .
H18A H 0.2605 0.1320 0.3197 0.056 Uiso 1 1 calc R U . . .
H18B H 0.1584 0.1136 0.3572 0.056 Uiso 1 1 calc R U . . .
H18C H 0.2040 0.2126 0.3554 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0299(3) 0.2124(2) 0.3231(2) 0.0409(9) Uani 1 1 d . . . . .
H19A H 0.0082 0.2304 0.3616 0.061 Uiso 1 1 calc R U . . .
H19B H -0.0613 0.1542 0.3312 0.061 Uiso 1 1 calc R U . . .
H19C H -0.0812 0.2573 0.3142 0.061 Uiso 1 1 calc R U . . .
C20 C -0.0900(3) 0.2233(3) 0.1715(2) 0.0426(9) Uani 1 1 d . . . . .
H20A H -0.1367 0.2356 0.2070 0.064 Uiso 1 1 calc R U . . .
H20B H -0.1104 0.1687 0.1486 0.064 Uiso 1 1 calc R U . . .
H20C H -0.0899 0.2738 0.1410 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1503(3) 0.4912(2) 0.19994(16) 0.0303(6) Uani 1 1 d . . . . .
C22 C 0.0532(3) 0.4649(2) 0.18111(17) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.0003(3) 0.44076(19) 0.23812(18) 0.0313(7) Uani 1 1 d . . . . .
C24 C 0.0657(3) 0.4482(2) 0.29150(17) 0.0291(7) Uani 1 1 d . . . . .
C25 C 0.1582(3) 0.47983(19) 0.26828(17) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.2287(3) 0.5313(3) 0.1562(2) 0.0407(9) Uani 1 1 d . . . . .
H26A H 0.2278 0.5006 0.1140 0.061 Uiso 1 1 calc R U . . .
H26B H 0.2942 0.5240 0.1764 0.061 Uiso 1 1 calc R U . . .
H26C H 0.2151 0.5952 0.1498 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0132(4) 0.4670(2) 0.11301(19) 0.0438(10) Uani 1 1 d . . . . .
H27A H -0.0085 0.5280 0.1024 0.066 Uiso 1 1 calc R U . . .
H27B H -0.0433 0.4259 0.1096 0.066 Uiso 1 1 calc R U . . .
H27C H 0.0653 0.4484 0.0826 0.066 Uiso 1 1 calc R U . . .
C28 C -0.1105(3) 0.4286(2) 0.2425(2) 0.0415(9) Uani 1 1 d . . . . .
H28A H -0.1356 0.4053 0.2010 0.062 Uiso 1 1 calc R U . . .
H28B H -0.1420 0.4864 0.2518 0.062 Uiso 1 1 calc R U . . .
H28C H -0.1261 0.3860 0.2774 0.062 Uiso 1 1 calc R U . . .
C29 C 0.0387(3) 0.4397(3) 0.36226(19) 0.0408(9) Uani 1 1 d . . . . .
H29A H -0.0219 0.4037 0.3665 0.061 Uiso 1 1 calc R U . . .
H29B H 0.0273 0.4994 0.3806 0.061 Uiso 1 1 calc R U . . .
H29C H 0.0930 0.4104 0.3858 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2460(3) 0.5022(3) 0.31072(19) 0.0389(8) Uani 1 1 d . . . . .
H30A H 0.2509 0.4583 0.3460 0.058 Uiso 1 1 calc R U . . .
H30B H 0.2373 0.5623 0.3292 0.058 Uiso 1 1 calc R U . . .
H30C H 0.3069 0.5007 0.2846 0.058 Uiso 1 1 calc R U . . .
C31 C 0.4760(3) 0.2505(2) 0.30153(16) 0.0319(7) Uani 1 1 d . . . . .
H31A H 0.4278 0.2005 0.3044 0.038 Uiso 1 1 calc R U . . .
H31B H 0.4420 0.3067 0.3140 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5639(3) 0.2333(3) 0.34563(18) 0.0366(8) Uani 1 1 d . . . . .
H32A H 0.5549 0.2627 0.3884 0.044 Uiso 1 1 calc R U . . .
H32B H 0.5744 0.1683 0.3523 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6492(3) 0.2747(3) 0.3084(2) 0.0433(9) Uani 1 1 d . . . . .
H33A H 0.6514 0.3405 0.3144 0.052 Uiso 1 1 calc R U . . .
H33B H 0.7137 0.2486 0.3218 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6239(3) 0.2501(3) 0.2393(2) 0.0426(9) Uani 1 1 d . . . . .
H34A H 0.6563 0.2916 0.2083 0.051 Uiso 1 1 calc R U . . .
H34B H 0.6456 0.1881 0.2294 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4240(5) 0.4293(3) 0.4502(2) 0.0579(13) Uani 1 1 d . . . . .
H35A H 0.4819 0.4639 0.4645 0.087 Uiso 1 1 calc R U . . .
H35B H 0.3648 0.4674 0.4515 0.087 Uiso 1 1 calc R U . . .
H35C H 0.4348 0.4080 0.4057 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4095(5) 0.3498(4) 0.4950(3) 0.0646(15) Uani 1 1 d . . . . .
H36A H 0.4740 0.3182 0.4982 0.078 Uiso 1 1 calc R U . . .
H36B H 0.3942 0.3736 0.5389 0.078 Uiso 1 1 calc R U . . .
C37 C 0.3340(5) 0.2829(4) 0.4795(3) 0.0574(13) Uani 1 1 d . . . . .
H37A H 0.3496 0.2584 0.4359 0.069 Uiso 1 1 calc R U . . .
H37B H 0.2695 0.3143 0.4759 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3201(6) 0.2047(4) 0.5251(3) 0.0692(16) Uani 1 1 d . . . . .
H38A H 0.3854 0.1751 0.5302 0.083 Uiso 1 1 calc R U . . .
H38B H 0.3017 0.2293 0.5682 0.083 Uiso 1 1 calc R U . . .
C39 C 0.2490(5) 0.1365(4) 0.5091(3) 0.0721(17) Uani 1 1 d . . . . .
H39A H 0.2674 0.1120 0.4660 0.087 Uiso 1 1 calc R U . . .
H39B H 0.1837 0.1661 0.5040 0.087 Uiso 1 1 calc R U . . .
C40 C 0.2354(7) 0.0612(5) 0.5527(4) 0.095(3) Uani 1 1 d . . . . .
H40A H 0.2873 0.0165 0.5447 0.143 Uiso 1 1 calc R U . . .
H40B H 0.1701 0.0342 0.5451 0.143 Uiso 1 1 calc R U . . .
H40C H 0.2397 0.0820 0.5979 0.143 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
Sc1 Cnt1 2.209 . ?
Sc2 Cnt2 2.200 . ?
Sc2 Cnt3 2.198 . ?
Sc1 N1 2.125(3) . ?
Sc1 N2 2.168(4) . ?
Sc1 O1 2.231(3) . ?
Sc1 C4 2.468(4) . ?
Sc1 C5 2.470(4) . ?
Sc1 C1 2.521(4) . ?
Sc1 C3 2.548(4) . ?
Sc1 C2 2.579(4) . ?
Sc1 I1 2.8813(13) . ?
Sc2 N1 2.184(3) . ?
Sc2 N2 2.185(4) . ?
Sc2 C21 2.457(3) . ?
Sc2 C25 2.476(3) . ?
Sc2 C22 2.488(3) . ?
Sc2 C12 2.498(3) . ?
Sc2 C13 2.500(3) . ?
Sc2 C11 2.502(3) . ?
Sc2 C14 2.520(4) . ?
Sc2 C15 2.523(4) . ?
Sc2 C24 2.539(3) . ?
Sc2 C23 2.572(4) . ?
Sc1A N1A 1.985(19) . ?
Sc1A O1 2.065(8) . ?
Sc1A C2 2.247(7) . ?
Sc1A C3 2.336(8) . ?
Sc1A C1 2.390(8) . ?
Sc1A C4 2.521(8) . ?
Sc1A C5 2.570(8) . ?
Sc1A I1 2.689(7) . ?
Sc2A N2A 1.991(18) . ?
Sc2A C14 2.122(5) . ?
Sc2A C15 2.164(5) . ?
Sc2A C23 2.223(5) . ?
Sc2A C24 2.311(5) . ?
Sc2A C22 2.407(5) . ?
Sc2A C13 2.411(5) . ?
Sc2A C11 2.465(5) . ?
Sc2A C25 2.577(5) . ?
Sc2A C12 2.606(5) . ?
Sc2A C21 2.643(5) . ?
N1 N2 1.246(4) . ?
N1A N2A 1.23(2) . ?
O1 C34 1.455(5) . ?
O1 C31 1.473(4) . ?
C1 C5 1.411(5) . ?
C1 C2 1.417(5) . ?
C1 C6 1.506(5) . ?
C2 C3 1.406(5) . ?
C2 C7 1.498(5) . ?
C3 C4 1.411(6) . ?
C3 C8 1.513(5) . ?
C4 C5 1.409(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.503(6) . ?
C11 C12 1.406(5) . ?
C11 C15 1.420(6) . ?
C11 C16 1.509(5) . ?
C12 C13 1.405(5) . ?
C12 C17 1.507(6) . ?
C13 C14 1.425(5) . ?
C13 C18 1.508(5) . ?
C14 C15 1.431(5) . ?
C14 C19 1.483(6) . ?
C15 C20 1.499(6) . ?
C21 C25 1.419(5) . ?
C21 C22 1.420(5) . ?
C21 C26 1.509(5) . ?
C22 C23 1.417(5) . ?
C22 C27 1.500(5) . ?
C23 C24 1.411(5) . ?
C23 C28 1.506(5) . ?
C24 C25 1.416(5) . ?
C24 C29 1.504(5) . ?
C25 C30 1.506(5) . ?
C31 C32 1.513(5) . ?
C32 C33 1.512(6) . ?
C33 C34 1.507(6) . ?
C35 C36 1.514(7) . ?
C36 C37 1.459(8) . ?
C37 C38 1.507(8) . ?
C38 C39 1.435(9) . ?
C39 C40 1.448(9) . ?

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 Sc1 N2 33.72(12) . . ?
N1 Sc1 O1 117.05(12) . . ?
N2 Sc1 O1 88.26(11) . . ?
N1 Sc1 C4 94.14(14) . . ?
N2 Sc1 C4 121.97(13) . . ?
O1 Sc1 C4 108.94(13) . . ?
N1 Sc1 C5 85.88(13) . . ?
N2 Sc1 C5 119.60(13) . . ?
O1 Sc1 C5 140.16(12) . . ?
C4 Sc1 C5 33.15(13) . . ?
N1 Sc1 C1 111.55(13) . . ?
N2 Sc1 C1 141.96(12) . . ?
O1 Sc1 C1 129.73(11) . . ?
C4 Sc1 C1 54.23(12) . . ?
C5 Sc1 C1 32.82(12) . . ?
N1 Sc1 C3 126.15(14) . . ?
N2 Sc1 C3 147.11(13) . . ?
O1 Sc1 C3 86.60(11) . . ?
C4 Sc1 C3 32.62(14) . . ?
C5 Sc1 C3 54.28(13) . . ?
C1 Sc1 C3 53.57(11) . . ?
N1 Sc1 C2 139.74(13) . . ?
N2 Sc1 C2 173.42(13) . . ?
O1 Sc1 C2 97.78(11) . . ?
C4 Sc1 C2 53.53(12) . . ?
C5 Sc1 C2 53.86(12) . . ?
C1 Sc1 C2 32.24(10) . . ?
C3 Sc1 C2 31.83(11) . . ?
N1 Sc1 I1 112.17(10) . . ?
N2 Sc1 I1 94.66(9) . . ?
O1 Sc1 I1 86.21(7) . . ?
C4 Sc1 I1 139.80(10) . . ?
C5 Sc1 I1 116.32(11) . . ?
C1 Sc1 I1 87.13(9) . . ?
C3 Sc1 I1 117.34(10) . . ?
C2 Sc1 I1 88.38(9) . . ?
N1 Sc2 N2 33.13(12) . . ?
N1 Sc2 C21 79.21(11) . . ?
N2 Sc2 C21 86.97(12) . . ?
N1 Sc2 C25 94.77(12) . . ?
N2 Sc2 C25 84.06(11) . . ?
C21 Sc2 C25 33.43(11) . . ?
N1 Sc2 C22 100.82(13) . . ?
N2 Sc2 C22 118.57(13) . . ?
C21 Sc2 C22 33.36(12) . . ?
C25 Sc2 C22 55.03(12) . . ?
N1 Sc2 C12 82.34(12) . . ?
N2 Sc2 C12 81.53(12) . . ?
C21 Sc2 C12 160.14(12) . . ?
C25 Sc2 C12 157.62(12) . . ?
C22 Sc2 C12 147.34(12) . . ?
N1 Sc2 C13 107.40(13) . . ?
N2 Sc2 C13 91.73(12) . . ?
C21 Sc2 C13 165.08(12) . . ?
C25 Sc2 C13 131.66(12) . . ?
C22 Sc2 C13 149.48(14) . . ?
C12 Sc2 C13 32.65(12) . . ?
N1 Sc2 C11 90.76(13) . . ?
N2 Sc2 C11 105.47(12) . . ?
C21 Sc2 C11 139.94(12) . . ?
C25 Sc2 C11 169.16(13) . . ?
C22 Sc2 C11 114.75(12) . . ?
C12 Sc2 C11 32.67(11) . . ?
C13 Sc2 C11 54.53(12) . . ?
N1 Sc2 C14 136.72(12) . . ?
N2 Sc2 C14 124.48(12) . . ?
C21 Sc2 C14 143.87(12) . . ?
C25 Sc2 C14 123.89(12) . . ?
C22 Sc2 C14 116.50(14) . . ?
C12 Sc2 C14 54.44(12) . . ?
C13 Sc2 C14 32.98(12) . . ?
C11 Sc2 C14 54.94(13) . . ?
N1 Sc2 C15 123.19(13) . . ?
N2 Sc2 C15 135.14(12) . . ?
C21 Sc2 C15 133.65(12) . . ?
C25 Sc2 C15 139.58(13) . . ?
C22 Sc2 C15 100.33(13) . . ?
C12 Sc2 C15 53.87(12) . . ?
C13 Sc2 C15 54.20(12) . . ?
C11 Sc2 C15 32.81(13) . . ?
C14 Sc2 C15 32.97(12) . . ?
N1 Sc2 C24 127.45(12) . . ?
N2 Sc2 C24 112.91(12) . . ?
C21 Sc2 C24 54.58(11) . . ?
C25 Sc2 C24 32.76(11) . . ?
C22 Sc2 C24 54.14(11) . . ?
C12 Sc2 C24 145.20(12) . . ?
C13 Sc2 C24 112.93(12) . . ?
C11 Sc2 C24 140.25(13) . . ?
C14 Sc2 C24 93.40(12) . . ?
C15 Sc2 C24 107.57(13) . . ?
N1 Sc2 C23 131.79(11) . . ?
N2 Sc2 C23 137.22(11) . . ?
C21 Sc2 C23 54.23(11) . . ?
C25 Sc2 C23 53.92(11) . . ?
C22 Sc2 C23 32.48(12) . . ?
C12 Sc2 C23 140.80(12) . . ?
C13 Sc2 C23 120.81(13) . . ?
C11 Sc2 C23 115.80(12) . . ?
C14 Sc2 C23 89.91(11) . . ?
C15 Sc2 C23 87.63(12) . . ?
C24 Sc2 C23 32.04(12) . . ?
N1A Sc1A O1 88.2(6) . . ?
N1A Sc1A C2 150.2(6) . . ?
O1 Sc1A C2 114.6(3) . . ?
N1A Sc1A C3 128.1(6) . . ?
O1 Sc1A C3 96.4(3) . . ?
C2 Sc1A C3 35.67(16) . . ?
N1A Sc1A C1 119.1(6) . . ?
O1 Sc1A C1 150.0(3) . . ?
C2 Sc1A C1 35.42(16) . . ?
C3 Sc1A C1 57.8(2) . . ?
N1A Sc1A C4 97.9(6) . . ?
O1 Sc1A C4 112.7(3) . . ?
C2 Sc1A C4 56.6(2) . . ?
C3 Sc1A C4 33.50(18) . . ?
C1 Sc1A C4 55.1(2) . . ?
N1A Sc1A C5 94.0(6) . . ?
O1 Sc1A C5 144.7(4) . . ?
C2 Sc1A C5 56.3(2) . . ?
C3 Sc1A C5 55.4(2) . . ?
C1 Sc1A C5 32.79(15) . . ?
C4 Sc1A C5 32.10(16) . . ?
N1A Sc1A I1 95.8(5) . . ?
O1 Sc1A I1 94.8(3) . . ?
C2 Sc1A I1 100.7(3) . . ?
C3 Sc1A I1 134.8(3) . . ?
C1 Sc1A I1 94.4(3) . . ?
C4 Sc1A I1 149.4(3) . . ?
C5 Sc1A I1 119.8(3) . . ?
N2A Sc2A C14 119.8(5) . . ?
N2A Sc2A C15 120.3(5) . . ?
C14 Sc2A C15 38.99(16) . . ?
N2A Sc2A C23 126.9(5) . . ?
C14 Sc2A C23 111.8(2) . . ?
C15 Sc2A C23 107.0(2) . . ?
N2A Sc2A C24 107.8(5) . . ?
C14 Sc2A C24 112.2(2) . . ?
C15 Sc2A C24 131.7(3) . . ?
C23 Sc2A C24 36.20(15) . . ?
N2A Sc2A C22 99.1(5) . . ?
C14 Sc2A C22 140.1(3) . . ?
C15 Sc2A C22 114.6(2) . . ?
C23 Sc2A C22 35.37(14) . . ?
C24 Sc2A C22 57.99(15) . . ?
N2A Sc2A C13 84.2(5) . . ?
C14 Sc2A C13 35.93(15) . . ?
C15 Sc2A C13 59.73(16) . . ?
C23 Sc2A C13 144.2(3) . . ?
C24 Sc2A C13 125.6(2) . . ?
C22 Sc2A C13 174.3(2) . . ?
N2A Sc2A C11 85.9(5) . . ?
C14 Sc2A C11 60.12(17) . . ?
C15 Sc2A C11 34.96(16) . . ?
C23 Sc2A C11 132.9(2) . . ?
C24 Sc2A C11 166.2(3) . . ?
C22 Sc2A C11 119.2(2) . . ?
C13 Sc2A C11 56.05(15) . . ?
N2A Sc2A C25 76.0(5) . . ?
C14 Sc2A C25 139.3(3) . . ?
C15 Sc2A C25 163.2(3) . . ?
C23 Sc2A C25 56.42(15) . . ?
C24 Sc2A C25 33.10(13) . . ?
C22 Sc2A C25 54.66(14) . . ?
C13 Sc2A C25 131.0(2) . . ?
C11 Sc2A C25 158.8(2) . . ?
N2A Sc2A C12 68.0(5) . . ?
C14 Sc2A C12 56.97(16) . . ?
C15 Sc2A C12 56.03(16) . . ?
C23 Sc2A C12 163.0(2) . . ?
C24 Sc2A C12 155.6(2) . . ?
C22 Sc2A C12 145.2(2) . . ?
C13 Sc2A C12 32.23(13) . . ?
C11 Sc2A C12 32.05(12) . . ?
C25 Sc2A C12 140.6(2) . . ?
N2A Sc2A C21 71.8(5) . . ?
C14 Sc2A C21 166.1(3) . . ?
C15 Sc2A C21 144.2(2) . . ?
C23 Sc2A C21 55.45(14) . . ?
C24 Sc2A C21 54.61(14) . . ?
C22 Sc2A C21 32.22(13) . . ?
C13 Sc2A C21 153.0(2) . . ?
C11 Sc2A C21 131.6(2) . . ?
C25 Sc2A C21 31.50(11) . . ?
C12 Sc2A C21 136.8(2) . . ?
N2 N1 Sc1 75.0(2) . . ?
N2 N1 Sc2 73.5(2) . . ?
Sc1 N1 Sc2 148.50(17) . . ?
N1 N2 Sc1 71.3(2) . . ?
N1 N2 Sc2 73.4(2) . . ?
Sc1 N2 Sc2 144.65(16) . . ?
N2A N1A Sc1A 173.7(16) . . ?
N1A N2A Sc2A 177.1(14) . . ?
C34 O1 C31 107.9(3) . . ?
C34 O1 Sc1A 111.7(3) . . ?
C31 O1 Sc1A 127.6(3) . . ?
C34 O1 Sc1 123.8(2) . . ?
C31 O1 Sc1 119.4(2) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 125.6(3) . . ?
C2 C1 C6 126.0(3) . . ?
C5 C1 Sc1A 80.7(3) . . ?
C2 C1 Sc1A 66.8(2) . . ?
C6 C1 Sc1A 123.6(3) . . ?
C5 C1 Sc1 71.61(19) . . ?
C2 C1 Sc1 76.14(19) . . ?
C6 C1 Sc1 123.5(2) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 C7 127.6(3) . . ?
C1 C2 C7 124.0(3) . . ?
C3 C2 Sc1A 75.6(3) . . ?
C1 C2 Sc1A 77.8(3) . . ?
C7 C2 Sc1A 118.4(3) . . ?
C3 C2 Sc1 72.9(2) . . ?
C1 C2 Sc1 71.62(19) . . ?
C7 C2 Sc1 126.5(2) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C8 127.1(4) . . ?
C4 C3 C8 124.7(4) . . ?
C2 C3 Sc1A 68.7(3) . . ?
C4 C3 Sc1A 80.5(3) . . ?
C8 C3 Sc1A 122.2(3) . . ?
C2 C3 Sc1 75.3(2) . . ?
C4 C3 Sc1 70.6(2) . . ?
C8 C3 Sc1 125.2(3) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 C9 125.3(4) . . ?
C3 C4 C9 125.0(4) . . ?
C5 C4 Sc1 73.50(19) . . ?
C3 C4 Sc1 76.82(19) . . ?
C9 C4 Sc1 125.0(3) . . ?
C5 C4 Sc1A 75.9(3) . . ?
C3 C4 Sc1A 66.0(2) . . ?
C9 C4 Sc1A 132.7(3) . . ?
C4 C5 C1 107.5(3) . . ?
C4 C5 C10 126.5(4) . . ?
C1 C5 C10 125.8(4) . . ?
C4 C5 Sc1 73.4(2) . . ?
C1 C5 Sc1 75.57(19) . . ?
C10 C5 Sc1 121.1(2) . . ?
C4 C5 Sc1A 72.0(3) . . ?
C1 C5 Sc1A 66.5(2) . . ?
C10 C5 Sc1A 130.9(3) . . ?
C12 C11 C15 107.2(3) . . ?
C12 C11 C16 126.9(4) . . ?
C15 C11 C16 125.8(3) . . ?
C12 C11 Sc2A 79.5(2) . . ?
C15 C11 Sc2A 60.9(2) . . ?
C16 C11 Sc2A 127.1(3) . . ?
C12 C11 Sc2 73.49(19) . . ?
C15 C11 Sc2 74.40(19) . . ?
C16 C11 Sc2 120.8(2) . . ?
C13 C12 C11 109.2(3) . . ?
C13 C12 C17 126.2(3) . . ?
C11 C12 C17 124.5(3) . . ?
C13 C12 Sc2 73.76(18) . . ?
C11 C12 Sc2 73.83(19) . . ?
C17 C12 Sc2 122.2(2) . . ?
C13 C12 Sc2A 66.2(2) . . ?
C11 C12 Sc2A 68.4(2) . . ?
C17 C12 Sc2A 135.1(3) . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 C18 126.4(3) . . ?
C14 C13 C18 125.2(4) . . ?
C12 C13 Sc2A 81.5(2) . . ?
C14 C13 Sc2A 60.9(2) . . ?
C18 C13 Sc2A 124.6(3) . . ?
C12 C13 Sc2 73.58(19) . . ?
C14 C13 Sc2 74.26(19) . . ?
C18 C13 Sc2 120.3(2) . . ?
C13 C14 C15 106.5(4) . . ?
C13 C14 C19 125.0(4) . . ?
C15 C14 C19 127.8(4) . . ?
C13 C14 Sc2A 83.2(2) . . ?
C15 C14 Sc2A 72.1(2) . . ?
C19 C14 Sc2A 118.6(3) . . ?
C13 C14 Sc2 72.8(2) . . ?
C15 C14 Sc2 73.6(2) . . ?
C19 C14 Sc2 126.4(2) . . ?
C11 C15 C14 108.7(3) . . ?
C11 C15 C20 124.3(4) . . ?
C14 C15 C20 126.1(4) . . ?
C11 C15 Sc2A 84.2(3) . . ?
C14 C15 Sc2A 68.9(2) . . ?
C20 C15 Sc2A 121.4(3) . . ?
C11 C15 Sc2 72.8(2) . . ?
C14 C15 Sc2 73.4(2) . . ?
C20 C15 Sc2 128.0(2) . . ?
C25 C21 C22 107.8(3) . . ?
C25 C21 C26 125.8(3) . . ?
C22 C21 C26 126.3(3) . . ?
C25 C21 Sc2 74.02(18) . . ?
C22 C21 Sc2 74.54(19) . . ?
C26 C21 Sc2 121.0(2) . . ?
C25 C21 Sc2A 71.7(2) . . ?
C22 C21 Sc2A 64.7(2) . . ?
C26 C21 Sc2A 132.7(2) . . ?
C23 C22 C21 107.9(3) . . ?
C23 C22 C27 126.6(4) . . ?
C21 C22 C27 125.4(4) . . ?
C23 C22 Sc2A 65.2(2) . . ?
C21 C22 Sc2A 83.1(2) . . ?
C27 C22 Sc2A 119.6(3) . . ?
C23 C22 Sc2 77.01(19) . . ?
C21 C22 Sc2 72.10(19) . . ?
C27 C22 Sc2 119.0(2) . . ?
C24 C23 C22 108.0(3) . . ?
C24 C23 C28 125.6(4) . . ?
C22 C23 C28 125.3(4) . . ?
C24 C23 Sc2A 75.3(2) . . ?
C22 C23 Sc2A 79.4(2) . . ?
C28 C23 Sc2A 121.4(2) . . ?
C24 C23 Sc2 72.7(2) . . ?
C22 C23 Sc2 70.5(2) . . ?
C28 C23 Sc2 132.0(2) . . ?
C23 C24 C25 108.3(3) . . ?
C23 C24 C29 126.4(3) . . ?
C25 C24 C29 124.5(3) . . ?
C23 C24 Sc2A 68.5(2) . . ?
C25 C24 Sc2A 83.8(2) . . ?
C29 C24 Sc2A 121.7(3) . . ?
C23 C24 Sc2 75.26(19) . . ?
C25 C24 Sc2 71.15(18) . . ?
C29 C24 Sc2 127.2(3) . . ?
C24 C25 C21 107.9(3) . . ?
C24 C25 C30 124.7(3) . . ?
C21 C25 C30 127.3(3) . . ?
C24 C25 Sc2 76.09(18) . . ?
C21 C25 Sc2 72.56(19) . . ?
C30 C25 Sc2 120.2(2) . . ?
C24 C25 Sc2A 63.1(2) . . ?
C21 C25 Sc2A 76.8(2) . . ?
C30 C25 Sc2A 127.9(3) . . ?
O1 C31 C32 106.2(3) . . ?
C33 C32 C31 102.9(3) . . ?
C34 C33 C32 101.8(3) . . ?
O1 C34 C33 105.2(3) . . ?
C37 C36 C35 119.6(5) . . ?
C36 C37 C38 118.7(5) . . ?
C39 C38 C37 119.4(5) . . ?
C38 C39 C40 119.5(6) . . ?

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 -179.72(12) . . . . ?
Sc1 N1 N2 Sc2 179.72(12) . . . . ?
C5 C1 C2 C3 -0.8(4) . . . . ?
C6 C1 C2 C3 -174.1(3) . . . . ?
Sc1A C1 C2 C3 70.2(3) . . . . ?
Sc1 C1 C2 C3 64.3(2) . . . . ?
C5 C1 C2 C7 172.8(3) . . . . ?
C6 C1 C2 C7 -0.6(5) . . . . ?
Sc1A C1 C2 C7 -116.2(4) . . . . ?
Sc1 C1 C2 C7 -122.2(3) . . . . ?
C5 C1 C2 Sc1A -71.0(3) . . . . ?
C6 C1 C2 Sc1A 115.6(4) . . . . ?
C5 C1 C2 Sc1 -65.0(2) . . . . ?
C6 C1 C2 Sc1 121.6(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C7 C2 C3 C4 -173.1(3) . . . . ?
Sc1A C2 C3 C4 71.9(3) . . . . ?
Sc1 C2 C3 C4 63.6(2) . . . . ?
C1 C2 C3 C8 173.2(3) . . . . ?
C7 C2 C3 C8 0.0(6) . . . . ?
Sc1A C2 C3 C8 -115.0(4) . . . . ?
Sc1 C2 C3 C8 -123.3(4) . . . . ?
C1 C2 C3 Sc1A -71.7(3) . . . . ?
C7 C2 C3 Sc1A 115.0(4) . . . . ?
C1 C2 C3 Sc1 -63.4(2) . . . . ?
C7 C2 C3 Sc1 123.3(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C8 C3 C4 C5 -172.8(3) . . . . ?
Sc1A C3 C4 C5 64.4(3) . . . . ?
Sc1 C3 C4 C5 67.2(2) . . . . ?
C2 C3 C4 C9 169.6(4) . . . . ?
C8 C3 C4 C9 -3.7(6) . . . . ?
Sc1A C3 C4 C9 -126.5(4) . . . . ?
Sc1 C3 C4 C9 -123.7(4) . . . . ?
C2 C3 C4 Sc1 -66.7(2) . . . . ?
C8 C3 C4 Sc1 120.0(3) . . . . ?
C2 C3 C4 Sc1A -63.9(3) . . . . ?
C8 C3 C4 Sc1A 122.8(4) . . . . ?
C3 C4 C5 C1 -1.0(4) . . . . ?
C9 C4 C5 C1 -170.0(3) . . . . ?
Sc1 C4 C5 C1 68.5(2) . . . . ?
Sc1A C4 C5 C1 57.2(3) . . . . ?
C3 C4 C5 C10 173.8(3) . . . . ?
C9 C4 C5 C10 4.8(6) . . . . ?
Sc1 C4 C5 C10 -116.7(3) . . . . ?
Sc1A C4 C5 C10 -128.0(4) . . . . ?
C3 C4 C5 Sc1 -69.5(2) . . . . ?
C9 C4 C5 Sc1 121.5(4) . . . . ?
C3 C4 C5 Sc1A -58.2(3) . . . . ?
C9 C4 C5 Sc1A 132.8(4) . . . . ?
C2 C1 C5 C4 1.1(4) . . . . ?
C6 C1 C5 C4 174.5(3) . . . . ?
Sc1A C1 C5 C4 -60.6(3) . . . . ?
Sc1 C1 C5 C4 -67.0(2) . . . . ?
C2 C1 C5 C10 -173.8(3) . . . . ?
C6 C1 C5 C10 -0.4(5) . . . . ?
Sc1A C1 C5 C10 124.5(4) . . . . ?
Sc1 C1 C5 C10 118.2(3) . . . . ?
C2 C1 C5 Sc1 68.0(2) . . . . ?
C6 C1 C5 Sc1 -118.6(3) . . . . ?
C2 C1 C5 Sc1A 61.7(3) . . . . ?
C6 C1 C5 Sc1A -124.9(4) . . . . ?
C15 C11 C12 C13 -1.5(4) . . . . ?
C16 C11 C12 C13 -177.7(3) . . . . ?
Sc2A C11 C12 C13 53.4(3) . . . . ?
Sc2 C11 C12 C13 65.8(2) . . . . ?
C15 C11 C12 C17 174.4(3) . . . . ?
C16 C11 C12 C17 -1.8(6) . . . . ?
Sc2A C11 C12 C17 -130.8(3) . . . . ?
Sc2 C11 C12 C17 -118.3(3) . . . . ?
C15 C11 C12 Sc2 -67.3(2) . . . . ?
C16 C11 C12 Sc2 116.5(4) . . . . ?
C15 C11 C12 Sc2A -54.9(2) . . . . ?
C16 C11 C12 Sc2A 128.9(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C17 C12 C13 C14 -175.0(3) . . . . ?
Sc2 C12 C13 C14 66.7(2) . . . . ?
Sc2A C12 C13 C14 55.4(2) . . . . ?
C11 C12 C13 C18 178.2(3) . . . . ?
C17 C12 C13 C18 2.4(5) . . . . ?
Sc2 C12 C13 C18 -115.9(3) . . . . ?
Sc2A C12 C13 C18 -127.2(4) . . . . ?
C11 C12 C13 Sc2A -54.6(3) . . . . ?
C17 C12 C13 Sc2A 129.6(3) . . . . ?
C11 C12 C13 Sc2 -65.9(2) . . . . ?
C17 C12 C13 Sc2 118.3(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C18 C13 C14 C15 -177.2(3) . . . . ?
Sc2A C13 C14 C15 69.0(3) . . . . ?
Sc2 C13 C14 C15 66.5(2) . . . . ?
C12 C13 C14 C19 171.0(3) . . . . ?
C18 C13 C14 C19 -6.4(5) . . . . ?
Sc2A C13 C14 C19 -120.2(4) . . . . ?
Sc2 C13 C14 C19 -122.8(3) . . . . ?
C12 C13 C14 Sc2A -68.8(3) . . . . ?
C18 C13 C14 Sc2A 113.8(3) . . . . ?
C12 C13 C14 Sc2 -66.2(2) . . . . ?
C18 C13 C14 Sc2 116.3(3) . . . . ?
C12 C11 C15 C14 1.6(4) . . . . ?
C16 C11 C15 C14 177.9(3) . . . . ?
Sc2A C11 C15 C14 -65.4(3) . . . . ?
Sc2 C11 C15 C14 -65.1(2) . . . . ?
C12 C11 C15 C20 -168.6(3) . . . . ?
C16 C11 C15 C20 7.7(6) . . . . ?
Sc2A C11 C15 C20 124.4(4) . . . . ?
Sc2 C11 C15 C20 124.7(3) . . . . ?
C12 C11 C15 Sc2A 67.0(3) . . . . ?
C16 C11 C15 Sc2A -116.7(4) . . . . ?
C12 C11 C15 Sc2 66.7(2) . . . . ?
C16 C11 C15 Sc2 -117.0(4) . . . . ?
C13 C14 C15 C11 -1.1(4) . . . . ?
C19 C14 C15 C11 -171.6(3) . . . . ?
Sc2A C14 C15 C11 75.8(3) . . . . ?
Sc2 C14 C15 C11 64.7(2) . . . . ?
C13 C14 C15 C20 168.9(3) . . . . ?
C19 C14 C15 C20 -1.6(6) . . . . ?
Sc2A C14 C15 C20 -114.2(4) . . . . ?
Sc2 C14 C15 C20 -125.3(3) . . . . ?
C13 C14 C15 Sc2A -76.9(3) . . . . ?
C19 C14 C15 Sc2A 112.6(4) . . . . ?
C13 C14 C15 Sc2 -65.8(2) . . . . ?
C19 C14 C15 Sc2 123.7(3) . . . . ?
C25 C21 C22 C23 2.2(4) . . . . ?
C26 C21 C22 C23 -173.2(3) . . . . ?
Sc2 C21 C22 C23 69.3(2) . . . . ?
Sc2A C21 C22 C23 61.1(2) . . . . ?
C25 C21 C22 C27 179.6(3) . . . . ?
C26 C21 C22 C27 4.1(5) . . . . ?
Sc2 C21 C22 C27 -113.3(3) . . . . ?
Sc2A C21 C22 C27 -121.6(4) . . . . ?
C25 C21 C22 Sc2A -58.8(3) . . . . ?
C26 C21 C22 Sc2A 125.7(3) . . . . ?
C25 C21 C22 Sc2 -67.1(2) . . . . ?
C26 C21 C22 Sc2 117.4(3) . . . . ?
C21 C22 C23 C24 -2.6(4) . . . . ?
C27 C22 C23 C24 -179.9(3) . . . . ?
Sc2A C22 C23 C24 70.6(3) . . . . ?
Sc2 C22 C23 C24 63.5(2) . . . . ?
C21 C22 C23 C28 165.7(3) . . . . ?
C27 C22 C23 C28 -11.6(5) . . . . ?
Sc2A C22 C23 C28 -121.1(3) . . . . ?
Sc2 C22 C23 C28 -128.3(3) . . . . ?
C21 C22 C23 Sc2A -73.2(3) . . . . ?
C27 C22 C23 Sc2A 109.5(4) . . . . ?
C21 C22 C23 Sc2 -66.0(2) . . . . ?
C27 C22 C23 Sc2 116.6(3) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C28 C23 C24 C25 -166.3(3) . . . . ?
Sc2A C23 C24 C25 75.4(3) . . . . ?
Sc2 C23 C24 C25 64.0(2) . . . . ?
C22 C23 C24 C29 172.3(3) . . . . ?
C28 C23 C24 C29 4.1(5) . . . . ?
Sc2A C23 C24 C29 -114.2(4) . . . . ?
Sc2 C23 C24 C29 -125.7(4) . . . . ?
C22 C23 C24 Sc2A -73.5(3) . . . . ?
C28 C23 C24 Sc2A 118.3(3) . . . . ?
C22 C23 C24 Sc2 -62.0(2) . . . . ?
C28 C23 C24 Sc2 129.7(3) . . . . ?
C23 C24 C25 C21 -0.6(4) . . . . ?
C29 C24 C25 C21 -171.1(3) . . . . ?
Sc2A C24 C25 C21 64.3(3) . . . . ?
Sc2 C24 C25 C21 66.1(2) . . . . ?
C23 C24 C25 C30 176.0(3) . . . . ?
C29 C24 C25 C30 5.4(5) . . . . ?
Sc2A C24 C25 C30 -119.1(3) . . . . ?
Sc2 C24 C25 C30 -117.3(3) . . . . ?
C23 C24 C25 Sc2 -66.7(2) . . . . ?
C29 C24 C25 Sc2 122.7(4) . . . . ?
C23 C24 C25 Sc2A -64.9(2) . . . . ?
C29 C24 C25 Sc2A 124.5(4) . . . . ?
C22 C21 C25 C24 -1.0(4) . . . . ?
C26 C21 C25 C24 174.5(3) . . . . ?
Sc2 C21 C25 C24 -68.5(2) . . . . ?
Sc2A C21 C25 C24 -55.6(2) . . . . ?
C22 C21 C25 C30 -177.5(3) . . . . ?
C26 C21 C25 C30 -1.9(5) . . . . ?
Sc2 C21 C25 C30 115.1(3) . . . . ?
Sc2A C21 C25 C30 128.0(4) . . . . ?
C22 C21 C25 Sc2 67.5(2) . . . . ?
C26 C21 C25 Sc2 -117.0(3) . . . . ?
C22 C21 C25 Sc2A 54.6(2) . . . . ?
C26 C21 C25 Sc2A -129.9(3) . . . . ?
C34 O1 C31 C32 -3.0(4) . . . . ?
Sc1A O1 C31 C32 -140.6(3) . . . . ?
Sc1 O1 C31 C32 -151.5(2) . . . . ?
O1 C31 C32 C33 26.2(4) . . . . ?
C31 C32 C33 C34 -38.5(4) . . . . ?
C31 O1 C34 C33 -21.7(4) . . . . ?
Sc1A O1 C34 C33 123.2(3) . . . . ?
Sc1 O1 C34 C33 125.1(3) . . . . ?
C32 C33 C34 O1 37.5(4) . . . . ?
C35 C36 C37 C38 -179.4(5) . . . . ?
C36 C37 C38 C39 -177.5(6) . . . . ?
C37 C38 C39 C40 180.0(6) . . . . ?

_refine_diff_density_max         1.094
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.085



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qeg1
_database_code_depnum_ccdc_archive 'CCDC 2348488'
loop_
_audit_author_name
_audit_author_address
'Joe Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 N2 Sc2'
_chemical_formula_sum            'C40 H60 N2 Sc2'
_chemical_formula_weight         658.82

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      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

_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, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   10.9904(15)
_cell_length_b                   11.3937(16)
_cell_length_c                   14.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1866.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5027
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.392
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
;
Reflections not merged
22932 Corrected reflections written to file qeg1.hkl
Estimated minimum and maximum transmission:  0.6102  0.7461
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22932
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2836
_reflns_number_gt                2511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A purple crystal of approximate dimensions 0.225 x 0.178 x 0.096 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to 
determine the unit-cell parameters and for data collection 
(120 sec/frame scan time).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  
The diffraction symmetry was mmm and the systematic absences were 
consistent with the orthorhombic space group I222 that was later
determined to be correct.

The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering 
factors for neutral atoms were used throughout the analysis.  
Hydrogen atoms were included using a riding model.

Least squares analysis yielded wR2 = 0.1132 and Goof = 1.058 for 
109 variables refined against 2836 data (0.74 Ã?), R1 = 0.0458 for 
those 2511 data with I > 2.0sigma(I).  
The absolute structure was assigned by refinement of the Flack parameter.
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)+(0.0621P)²+0.6884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.14(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2836
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Sc1 Sc 0.5000 0.5000 0.67686(4) 0.01479(17) Uani 0.95 2 d S T P A 1
Sc2 Sc 0.5000 0.5000 0.6270(8) 0.0063(16) Uiso 0.05 2 d S . P A 2
N1 N 0.5000 0.5000 0.53939(19) 0.0209(5) Uani 1 2 d S T P A 1
C1 C 0.5822(3) 0.6417(3) 0.7881(2) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.6743(3) 0.5570(3) 0.7728(2) 0.0225(6) Uani 1 1 d . . . . .
C3 C 0.7139(2) 0.5685(2) 0.6828(2) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.6476(2) 0.6619(2) 0.64275(18) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.5636(3) 0.7047(2) 0.70687(19) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.5287(3) 0.6734(3) 0.8779(2) 0.0305(7) Uani 1 1 d . . . . .
H6A H 0.4481 0.7085 0.8692 0.046 Uiso 1 1 calc R U . . .
H6B H 0.5820 0.7298 0.9082 0.046 Uiso 1 1 calc R U . . .
H6C H 0.5211 0.6025 0.9147 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7334(3) 0.4791(3) 0.8419(2) 0.0315(7) Uani 1 1 d . . . . .
H7A H 0.6830 0.4770 0.8961 0.047 Uiso 1 1 calc R U . . .
H7B H 0.8141 0.5101 0.8568 0.047 Uiso 1 1 calc R U . . .
H7C H 0.7417 0.3996 0.8177 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8147(2) 0.4999(4) 0.6390(2) 0.0303(6) Uani 1 1 d . . . . .
H8A H 0.8166 0.4202 0.6637 0.045 Uiso 1 1 calc R U . . .
H8B H 0.8927 0.5387 0.6506 0.045 Uiso 1 1 calc R U . . .
H8C H 0.8005 0.4961 0.5742 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6689(3) 0.7112(3) 0.5502(2) 0.0268(6) Uani 1 1 d . . . . .
H9A H 0.6517 0.6506 0.5053 0.040 Uiso 1 1 calc R U . . .
H9B H 0.7538 0.7364 0.5447 0.040 Uiso 1 1 calc R U . . .
H9C H 0.6150 0.7785 0.5405 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4732(3) 0.8019(3) 0.6932(2) 0.0284(7) Uani 1 1 d . . . . .
H10A H 0.4507 0.8059 0.6297 0.043 Uiso 1 1 calc R U . . .
H10B H 0.5095 0.8766 0.7117 0.043 Uiso 1 1 calc R U . . .
H10C H 0.4004 0.7865 0.7294 0.043 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
Sc1 Cnt1 2.172 . ?
Sc1 N1 2.049(3) . ?
Sc1 C5 2.475(3) 2_665 ?
Sc1 C5 2.475(3) . ?
Sc1 C2 2.477(3) 2_665 ?
Sc1 C2 2.477(3) . ?
Sc1 C3 2.478(3) 2_665 ?
Sc1 C3 2.478(3) . ?
Sc1 C1 2.484(3) 2_665 ?
Sc1 C1 2.484(3) . ?
Sc1 C4 2.509(3) . ?
Sc1 C4 2.509(3) 2_665 ?
Sc2 C4 2.468(3) . ?
Sc2 C4 2.468(3) 2_665 ?
Sc2 C3 2.613(5) 2_665 ?
Sc2 C3 2.613(5) . ?
Sc2 C5 2.710(6) 2_665 ?
Sc2 C5 2.710(6) . ?
N1 N1 1.174(6) 3_656 ?
C1 C2 1.416(4) . ?
C1 C5 1.423(4) . ?
C1 C6 1.506(4) . ?
C2 C3 1.417(4) . ?
C2 C7 1.507(4) . ?
C3 C4 1.421(4) . ?
C3 C8 1.505(4) . ?
C4 C5 1.416(4) . ?
C4 C9 1.508(4) . ?
C5 C10 1.501(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 Sc1 C5 100.42(7) . 2_665 ?
N1 Sc1 C5 100.42(7) . . ?
C5 Sc1 C5 159.17(14) 2_665 . ?
N1 Sc1 C2 125.28(7) . 2_665 ?
C5 Sc1 C2 55.27(10) 2_665 2_665 ?
C5 Sc1 C2 111.15(10) . 2_665 ?
N1 Sc1 C2 125.28(7) . . ?
C5 Sc1 C2 111.16(10) 2_665 . ?
C5 Sc1 C2 55.27(10) . . ?
C2 Sc1 C2 109.44(14) 2_665 . ?
N1 Sc1 C3 92.05(7) . 2_665 ?
C5 Sc1 C3 55.18(9) 2_665 2_665 ?
C5 Sc1 C3 123.92(9) . 2_665 ?
C2 Sc1 C3 33.23(10) 2_665 2_665 ?
C2 Sc1 C3 142.66(10) . 2_665 ?
N1 Sc1 C3 92.05(7) . . ?
C5 Sc1 C3 123.92(9) 2_665 . ?
C5 Sc1 C3 55.18(9) . . ?
C2 Sc1 C3 142.66(10) 2_665 . ?
C2 Sc1 C3 33.23(10) . . ?
C3 Sc1 C3 175.90(15) 2_665 . ?
N1 Sc1 C1 131.88(7) . 2_665 ?
C5 Sc1 C1 33.34(10) 2_665 2_665 ?
C5 Sc1 C1 126.44(10) . 2_665 ?
C2 Sc1 C1 33.16(10) 2_665 2_665 ?
C2 Sc1 C1 93.78(10) . 2_665 ?
C3 Sc1 C1 55.01(10) 2_665 2_665 ?
C3 Sc1 C1 121.71(10) . 2_665 ?
N1 Sc1 C1 131.89(7) . . ?
C5 Sc1 C1 126.44(10) 2_665 . ?
C5 Sc1 C1 33.34(10) . . ?
C2 Sc1 C1 93.77(10) 2_665 . ?
C2 Sc1 C1 33.16(10) . . ?
C3 Sc1 C1 121.71(10) 2_665 . ?
C3 Sc1 C1 55.01(10) . . ?
C1 Sc1 C1 96.23(14) 2_665 . ?
N1 Sc1 C4 78.31(6) . . ?
C5 Sc1 C4 155.77(10) 2_665 . ?
C5 Sc1 C4 33.00(9) . . ?
C2 Sc1 C4 144.09(10) 2_665 . ?
C2 Sc1 C4 54.85(9) . . ?
C3 Sc1 C4 148.46(9) 2_665 . ?
C3 Sc1 C4 33.10(9) . . ?
C1 Sc1 C4 148.01(10) 2_665 . ?
C1 Sc1 C4 54.72(9) . . ?
N1 Sc1 C4 78.31(6) . 2_665 ?
C5 Sc1 C4 33.00(9) 2_665 2_665 ?
C5 Sc1 C4 155.77(10) . 2_665 ?
C2 Sc1 C4 54.85(9) 2_665 2_665 ?
C2 Sc1 C4 144.09(10) . 2_665 ?
C3 Sc1 C4 33.10(9) 2_665 2_665 ?
C3 Sc1 C4 148.46(9) . 2_665 ?
C1 Sc1 C4 54.72(9) 2_665 2_665 ?
C1 Sc1 C4 148.01(10) . 2_665 ?
C4 Sc1 C4 156.61(13) . 2_665 ?
C4 Sc2 C4 169.1(6) . 2_665 ?
C4 Sc2 C3 141.7(3) . 2_665 ?
C4 Sc2 C3 32.32(10) 2_665 2_665 ?
C4 Sc2 C3 32.32(10) . . ?
C4 Sc2 C3 141.7(3) 2_665 . ?
C3 Sc2 C3 142.9(5) 2_665 . ?
C4 Sc2 C5 140.4(4) . 2_665 ?
C4 Sc2 C5 31.30(11) 2_665 2_665 ?
C3 Sc2 C5 51.03(13) 2_665 2_665 ?
C3 Sc2 C5 110.4(3) . 2_665 ?
C4 Sc2 C5 31.30(11) . . ?
C4 Sc2 C5 140.4(4) 2_665 . ?
C3 Sc2 C5 110.4(3) 2_665 . ?
C3 Sc2 C5 51.03(13) . . ?
C5 Sc2 C5 127.9(5) 2_665 . ?
N1 N1 Sc1 180.0 3_656 . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 C6 125.4(3) . . ?
C2 C1 Sc1 73.15(16) . . ?
C5 C1 Sc1 72.97(16) . . ?
C6 C1 Sc1 127.4(2) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 C7 126.8(3) . . ?
C3 C2 C7 124.7(3) . . ?
C1 C2 Sc1 73.68(16) . . ?
C3 C2 Sc1 73.42(15) . . ?
C7 C2 Sc1 125.0(2) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C8 126.1(3) . . ?
C4 C3 C8 125.7(3) . . ?
C2 C3 Sc1 73.35(16) . . ?
C4 C3 Sc1 74.63(15) . . ?
C8 C3 Sc1 121.3(2) . . ?
C2 C3 Sc2 89.9(3) . . ?
C4 C3 Sc2 68.22(17) . . ?
C8 C3 Sc2 111.7(2) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 C9 126.2(3) . . ?
C3 C4 C9 125.7(3) . . ?
C5 C4 Sc2 83.8(3) . . ?
C3 C4 Sc2 79.5(2) . . ?
C9 C4 Sc2 107.0(3) . . ?
C5 C4 Sc1 72.19(15) . . ?
C3 C4 Sc1 72.28(15) . . ?
C9 C4 Sc1 124.01(18) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 126.4(3) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 Sc1 74.81(15) . . ?
C1 C5 Sc1 73.69(16) . . ?
C10 C5 Sc1 118.93(18) . . ?
C4 C5 Sc2 64.9(2) . . ?
C1 C5 Sc2 88.7(3) . . ?
C10 C5 Sc2 113.9(2) . . ?

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
C5 C1 C2 C3 0.8(3) . . . . ?
C6 C1 C2 C3 -169.7(3) . . . . ?
Sc1 C1 C2 C3 65.94(19) . . . . ?
C5 C1 C2 C7 173.0(3) . . . . ?
C6 C1 C2 C7 2.5(5) . . . . ?
Sc1 C1 C2 C7 -121.9(3) . . . . ?
C5 C1 C2 Sc1 -65.15(19) . . . . ?
C6 C1 C2 Sc1 124.3(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C7 C2 C3 C4 -171.4(3) . . . . ?
Sc1 C2 C3 C4 67.14(18) . . . . ?
C1 C2 C3 C8 177.0(3) . . . . ?
C7 C2 C3 C8 4.5(5) . . . . ?
Sc1 C2 C3 C8 -116.9(3) . . . . ?
C1 C2 C3 Sc1 -66.11(19) . . . . ?
C7 C2 C3 Sc1 121.5(3) . . . . ?
C1 C2 C3 Sc2 -66.0(2) . . . . ?
C7 C2 C3 Sc2 121.6(3) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
C8 C3 C4 C5 -178.4(3) . . . . ?
Sc1 C3 C4 C5 63.83(19) . . . . ?
Sc2 C3 C4 C5 79.9(3) . . . . ?
C2 C3 C4 C9 174.1(3) . . . . ?
C8 C3 C4 C9 -1.8(4) . . . . ?
Sc1 C3 C4 C9 -119.6(3) . . . . ?
Sc2 C3 C4 C9 -103.5(4) . . . . ?
C2 C3 C4 Sc2 -82.4(3) . . . . ?
C8 C3 C4 Sc2 101.7(4) . . . . ?
C2 C3 C4 Sc1 -66.29(18) . . . . ?
C8 C3 C4 Sc1 117.7(3) . . . . ?
C3 C4 C5 C1 2.9(3) . . . . ?
C9 C4 C5 C1 -173.6(3) . . . . ?
Sc2 C4 C5 C1 79.7(3) . . . . ?
Sc1 C4 C5 C1 66.83(19) . . . . ?
C3 C4 C5 C10 -178.9(3) . . . . ?
C9 C4 C5 C10 4.5(4) . . . . ?
Sc2 C4 C5 C10 -102.1(3) . . . . ?
Sc1 C4 C5 C10 -115.0(3) . . . . ?
C3 C4 C5 Sc1 -63.88(18) . . . . ?
C9 C4 C5 Sc1 119.5(3) . . . . ?
C3 C4 C5 Sc2 -76.8(3) . . . . ?
C9 C4 C5 Sc2 106.6(3) . . . . ?
C2 C1 C5 C4 -2.3(3) . . . . ?
C6 C1 C5 C4 168.2(3) . . . . ?
Sc1 C1 C5 C4 -67.58(19) . . . . ?
C2 C1 C5 C10 179.5(3) . . . . ?
C6 C1 C5 C10 -9.9(4) . . . . ?
Sc1 C1 C5 C10 114.2(3) . . . . ?
C2 C1 C5 Sc1 65.27(19) . . . . ?
C6 C1 C5 Sc1 -124.2(3) . . . . ?
C2 C1 C5 Sc2 60.7(2) . . . . ?
C6 C1 C5 Sc2 -128.7(3) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.069



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-redcuted
_database_code_depnum_ccdc_archive 'CCDC 2344840'
loop_
_audit_author_name
_audit_author_address
'Yuan Qiong'
;Peking University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Cl Sc'
_chemical_formula_sum            'C20 H30 Cl Sc'
_chemical_formula_weight         350.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 Sc Cl'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3930(5)
_cell_length_b                   11.1477(7)
_cell_length_c                   20.9045(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1955.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3928
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.1090
_cell_measurement_theta_min      3.1990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11658
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.890
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  84.00   0.50    1.50    --   -5.80  38.00 150.00   76
  2  ω    -27.00  27.00   0.50    1.50    --   -5.80  19.00 120.00  108
  3  ω     42.00  77.00   0.50    1.50    --   -5.80  19.00 120.00   70
  4  ω    -16.00  32.00   0.50    1.50    --   -5.80  38.00 150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0611048000
_diffrn_orient_matrix_UB_12      0.0361677000
_diffrn_orient_matrix_UB_13      -0.0132604000
_diffrn_orient_matrix_UB_21      -0.0570619000
_diffrn_orient_matrix_UB_22      -0.0296900000
_diffrn_orient_matrix_UB_23      0.0193902000
_diffrn_orient_matrix_UB_31      0.0120990000
_diffrn_orient_matrix_UB_32      0.0431568000
_diffrn_orient_matrix_UB_33      0.0244838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.621
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.733
_reflns_number_gt                4160
_reflns_number_total             4703
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C),
 C20(H20A,H20B,H20C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C),
  C17(H17A,H17B,H17C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31492(6) 0.55393(5) 0.60778(2) 0.02521(14) Uani 1 1 d . . . . .
Cl1 Cl 0.07728(12) 0.64698(10) 0.56600(5) 0.0613(3) Uani 1 1 d . . . . .
C5 C 0.3723(4) 0.7529(3) 0.65387(14) 0.0305(6) Uani 1 1 d . . . . .
C18 C 0.3899(4) 0.4425(3) 0.51111(14) 0.0408(7) Uani 1 1 d . . . . .
C4 C 0.5196(3) 0.6907(3) 0.65110(14) 0.0311(6) Uani 1 1 d . . . . .
C3 C 0.5128(4) 0.5939(3) 0.69427(14) 0.0340(7) Uani 1 1 d . . . . .
C1 C 0.2732(4) 0.6929(3) 0.69818(14) 0.0353(7) Uani 1 1 d . . . . .
C12 C 0.4024(4) 0.3422(3) 0.60669(16) 0.0400(7) Uani 1 1 d . . . . .
C13 C 0.4954(4) 0.4044(3) 0.55999(18) 0.0413(8) Uani 1 1 d . . . . .
C2 C 0.3602(4) 0.5933(3) 0.72228(13) 0.0380(7) Uani 1 1 d . . . . .
C9 C 0.6625(4) 0.7306(3) 0.6127(2) 0.0491(8) Uani 1 1 d . . . . .
H9A H 0.740534 0.665280 0.610855 0.074 Uiso 1 1 calc GR . . . .
H9B H 0.710878 0.800841 0.633057 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.628672 0.751404 0.569211 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.6567(5) 0.5229(4) 0.7160(2) 0.0560(10) Uani 1 1 d . . . . .
H8A H 0.621734 0.446140 0.734043 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.714685 0.568482 0.748586 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.726798 0.507989 0.679331 0.084 Uiso 1 1 calc GR . . . .
C16 C 0.2387(4) 0.4031(3) 0.52546(16) 0.0397(8) Uani 1 1 d . . . . .
C11 C 0.2427(4) 0.3443(3) 0.58437(16) 0.0377(7) Uani 1 1 d . . . . .
C10 C 0.3329(5) 0.8651(3) 0.61686(18) 0.0502(9) Uani 1 1 d . . . . .
H10A H 0.373833 0.857805 0.573125 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.382260 0.934440 0.637770 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.217104 0.875914 0.615642 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.3037(6) 0.5084(4) 0.77425(16) 0.0600(11) Uani 1 1 d . . . . .
H7A H 0.196708 0.479230 0.763758 0.090 Uiso 1 1 calc GR . . . .
H7B H 0.300740 0.550930 0.815276 0.090 Uiso 1 1 calc GR . . . .
H7C H 0.377120 0.440329 0.777308 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.4605(8) 0.2688(4) 0.66140(19) 0.0799(17) Uani 1 1 d . . . . .
H20A H 0.574618 0.283051 0.667681 0.120 Uiso 1 1 calc GR . . . .
H20B H 0.442584 0.183587 0.652284 0.120 Uiso 1 1 calc GR . . . .
H20C H 0.402423 0.291287 0.700263 0.120 Uiso 1 1 calc GR . . . .
C6 C 0.1109(5) 0.7331(4) 0.7196(2) 0.0588(11) Uani 1 1 d . . . . .
H6A H 0.060715 0.780256 0.685578 0.088 Uiso 1 1 calc GR . . . .
H6B H 0.121214 0.782538 0.758167 0.088 Uiso 1 1 calc GR . . . .
H6C H 0.044988 0.662763 0.729110 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.4376(8) 0.5125(4) 0.4518(2) 0.0800(17) Uani 1 1 d . . . . .
H14A H 0.393455 0.593774 0.454232 0.120 Uiso 1 1 calc GR . . . .
H14B H 0.396151 0.472016 0.413691 0.120 Uiso 1 1 calc GR . . . .
H14C H 0.554070 0.516967 0.449272 0.120 Uiso 1 1 calc GR . . . .
C19 C 0.6732(5) 0.4108(5) 0.5549(3) 0.0826(17) Uani 1 1 d . . . . .
H19A H 0.705558 0.493884 0.546930 0.124 Uiso 1 1 calc GR . . . .
H19B H 0.709132 0.359898 0.519483 0.124 Uiso 1 1 calc GR . . . .
H19C H 0.721119 0.382645 0.594917 0.124 Uiso 1 1 calc GR . . . .
C17 C 0.0943(7) 0.4124(4) 0.4819(3) 0.0853(18) Uani 1 1 d . . . . .
H17A H 0.004056 0.444869 0.506126 0.128 Uiso 1 1 calc GR . . . .
H17B H 0.066942 0.332624 0.465626 0.128 Uiso 1 1 calc GR . . . .
H17C H 0.118819 0.465781 0.446016 0.128 Uiso 1 1 calc GR . . . .
C15 C 0.0995(7) 0.2886(4) 0.6165(3) 0.0880(18) Uani 1 1 d . . . . .
H15A H 0.134637 0.224546 0.645275 0.132 Uiso 1 1 calc GR . . . .
H15B H 0.028262 0.255206 0.583880 0.132 Uiso 1 1 calc GR . . . .
H15C H 0.042664 0.350050 0.641056 0.132 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 Cl1 2.4119(10) . ?
Sc1 C5 2.465(3) . ?
Sc1 C18 2.454(3) . ?
Sc1 C4 2.469(3) . ?
Sc1 C3 2.495(3) . ?
Sc1 C1 2.468(3) . ?
Sc1 C12 2.472(3) . ?
Sc1 C13 2.464(3) . ?
Sc1 C2 2.463(3) . ?
Sc1 C16 2.490(3) . ?
Sc1 C11 2.463(3) . ?
C5 C4 1.418(4) . ?
C5 C1 1.414(4) . ?
C5 C10 1.507(5) . ?
C18 C13 1.417(5) . ?
C18 C16 1.376(5) . ?
C18 C14 1.519(5) . ?
C4 C3 1.408(4) . ?
C4 C9 1.509(4) . ?
C3 C2 1.408(5) . ?
C3 C8 1.514(5) . ?
C1 C2 1.421(5) . ?
C1 C6 1.502(5) . ?
C12 C13 1.429(5) . ?
C12 C11 1.420(5) . ?
C12 C20 1.489(5) . ?
C13 C19 1.497(5) . ?
C2 C7 1.517(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 C11 1.395(5) . ?
C16 C17 1.519(5) . ?
C11 C15 1.510(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
Cl1 Sc1 C5 85.20(7) . . ?
Cl1 Sc1 C18 97.56(9) . . ?
Cl1 Sc1 C4 116.27(8) . . ?
Cl1 Sc1 C3 137.40(8) . . ?
Cl1 Sc1 C1 83.69(8) . . ?
Cl1 Sc1 C12 130.77(9) . . ?
Cl1 Sc1 C13 130.73(9) . . ?
Cl1 Sc1 C2 113.76(9) . . ?
Cl1 Sc1 C16 80.08(8) . . ?
Cl1 Sc1 C11 97.62(9) . . ?
C5 Sc1 C4 33.41(10) . . ?
C5 Sc1 C3 54.98(10) . . ?
C5 Sc1 C1 33.30(10) . . ?
C5 Sc1 C12 143.55(11) . . ?
C5 Sc1 C16 158.11(11) . . ?
C18 Sc1 C5 136.63(11) . . ?
C18 Sc1 C4 115.85(11) . . ?
C18 Sc1 C3 121.09(12) . . ?
C18 Sc1 C1 169.87(11) . . ?
C18 Sc1 C12 55.45(11) . . ?
C18 Sc1 C13 33.49(12) . . ?
C18 Sc1 C2 148.31(13) . . ?
C18 Sc1 C16 32.31(12) . . ?
C18 Sc1 C11 54.50(11) . . ?
C4 Sc1 C3 32.95(10) . . ?
C4 Sc1 C12 112.72(11) . . ?
C4 Sc1 C16 148.14(11) . . ?
C1 Sc1 C4 55.29(10) . . ?
C1 Sc1 C3 55.09(11) . . ?
C1 Sc1 C12 130.42(11) . . ?
C1 Sc1 C16 156.43(12) . . ?
C12 Sc1 C3 88.82(11) . . ?
C12 Sc1 C16 54.90(11) . . ?
C13 Sc1 C5 130.30(10) . . ?
C13 Sc1 C4 97.97(11) . . ?
C13 Sc1 C3 90.31(11) . . ?
C13 Sc1 C1 145.30(12) . . ?
C13 Sc1 C12 33.66(12) . . ?
C13 Sc1 C16 54.60(11) . . ?
C2 Sc1 C5 55.24(10) . . ?
C2 Sc1 C4 54.99(10) . . ?
C2 Sc1 C3 33.00(11) . . ?
C2 Sc1 C1 33.49(11) . . ?
C2 Sc1 C12 97.66(11) . . ?
C2 Sc1 C13 114.82(13) . . ?
C2 Sc1 C16 146.28(11) . . ?
C16 Sc1 C3 142.42(11) . . ?
C11 Sc1 C5 168.26(11) . . ?
C11 Sc1 C4 146.09(11) . . ?
C11 Sc1 C3 118.50(11) . . ?
C11 Sc1 C1 135.44(11) . . ?
C11 Sc1 C12 33.44(11) . . ?
C11 Sc1 C13 55.17(10) . . ?
C11 Sc1 C2 113.59(11) . . ?
C11 Sc1 C16 32.72(11) . . ?
C4 C5 Sc1 73.45(16) . . ?
C4 C5 C10 125.1(3) . . ?
C1 C5 Sc1 73.46(17) . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 C10 126.9(3) . . ?
C10 C5 Sc1 120.2(2) . . ?
C13 C18 Sc1 73.64(17) . . ?
C13 C18 C14 125.3(4) . . ?
C16 C18 Sc1 75.27(18) . . ?
C16 C18 C13 108.9(3) . . ?
C16 C18 C14 125.8(4) . . ?
C14 C18 Sc1 118.7(2) . . ?
C5 C4 Sc1 73.14(16) . . ?
C5 C4 C9 124.8(3) . . ?
C3 C4 Sc1 74.53(17) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 C9 126.8(3) . . ?
C9 C4 Sc1 122.6(2) . . ?
C4 C3 Sc1 72.52(16) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 124.1(3) . . ?
C2 C3 Sc1 72.24(17) . . ?
C2 C3 C8 126.8(3) . . ?
C8 C3 Sc1 130.9(2) . . ?
C5 C1 Sc1 73.24(16) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 Sc1 73.04(17) . . ?
C2 C1 C6 126.4(3) . . ?
C6 C1 Sc1 123.0(2) . . ?
C13 C12 Sc1 72.87(17) . . ?
C13 C12 C20 127.8(4) . . ?
C11 C12 Sc1 72.93(17) . . ?
C11 C12 C13 106.4(3) . . ?
C11 C12 C20 124.8(4) . . ?
C20 C12 Sc1 128.0(2) . . ?
C18 C13 Sc1 72.87(18) . . ?
C18 C13 C12 107.3(3) . . ?
C18 C13 C19 123.8(4) . . ?
C12 C13 Sc1 73.48(17) . . ?
C12 C13 C19 128.0(4) . . ?
C19 C13 Sc1 127.5(3) . . ?
C3 C2 Sc1 74.76(16) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C7 125.8(3) . . ?
C1 C2 Sc1 73.46(17) . . ?
C1 C2 C7 125.5(3) . . ?
C7 C2 Sc1 122.5(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C16 Sc1 72.42(19) . . ?
C18 C16 C11 108.7(3) . . ?
C18 C16 C17 125.7(4) . . ?
C11 C16 Sc1 72.58(18) . . ?
C11 C16 C17 125.5(4) . . ?
C17 C16 Sc1 124.9(2) . . ?
C12 C11 Sc1 73.64(18) . . ?
C12 C11 C15 126.8(4) . . ?
C16 C11 Sc1 74.71(18) . . ?
C16 C11 C12 108.7(3) . . ?
C16 C11 C15 124.5(4) . . ?
C15 C11 Sc1 119.8(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C14 H14A 109.5 . . ?
C18 C14 H14B 109.5 . . ?
C18 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.900
