# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_7254
_database_code_depnum_ccdc_archive 'CCDC 2385556'
loop_
_audit_author_name
_audit_author_address
'Tianyu Li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H38 K N2 Sc'
_chemical_formula_sum            'C25 H38 K N2 Sc'
_chemical_formula_weight         450.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H O N K 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'
K K 0.2009 0.2494 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9707(3)
_cell_length_b                   16.0110(5)
_cell_length_c                   15.9160(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.989(2)
_cell_angle_gamma                90
_cell_volume                     2534.69(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.4040
_cell_measurement_theta_min      2.5130
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  77.00   0.50    1.88    --   -6.00   0.00 -90.00  188
  2  ω    -70.00  23.00   0.50    1.88    --   -6.00 -57.00 -60.00  186
  3  ω    -82.00 -56.00   0.50    1.88    --   -6.00   0.00 -90.00   52
  4  ω    -31.00  29.00   0.50    1.88    --    6.10 -57.00  60.00  120
  5  ω    -70.00 -33.00   0.50    1.88    --    6.10 -77.00  30.00   74
;
_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      -0.0461991000
_diffrn_orient_matrix_UB_12      0.0023350000
_diffrn_orient_matrix_UB_13      -0.0358827000
_diffrn_orient_matrix_UB_21      0.0437708000
_diffrn_orient_matrix_UB_22      -0.0245273000
_diffrn_orient_matrix_UB_23      -0.0231370000
_diffrn_orient_matrix_UB_31      -0.0321543000
_diffrn_orient_matrix_UB_32      -0.0368132000
_diffrn_orient_matrix_UB_33      0.0131744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                5003
_reflns_number_total             5792
_reflns_odcompleteness_completeness 99.49
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.030
_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)+(0.0504P)²+0.6737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C6(H6), C4(H4), C5(H5)
2.d X=CH2 refined with riding coordinates:
 C9(H9B,H9A)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25C,H25B), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C11(H11B,H11A,H11C), C12(H12C,H12A,H12B), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.62013(2) 0.72490(2) 0.42161(2) 0.02444(8) Uani 1 1 d . . . . .
K1 K 0.40042(3) 0.70262(2) 0.19580(2) 0.03446(9) Uani 1 1 d . . . . .
C18 C 0.82824(13) 0.78302(9) 0.49705(9) 0.0284(3) Uani 1 1 d . . . . .
C17 C 0.82043(14) 0.70013(9) 0.52801(9) 0.0293(3) Uani 1 1 d . . . . .
C19 C 0.71738(13) 0.82844(9) 0.52530(8) 0.0284(3) Uani 1 1 d . . . . .
C20 C 0.64003(14) 0.77301(9) 0.57246(8) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.65350(13) 0.59061(8) 0.27326(9) 0.0296(3) Uani 1 1 d . . . . .
C8 C 0.40191(14) 0.78523(9) 0.35576(9) 0.0307(3) Uani 1 1 d . . . . .
C16 C 0.70422(14) 0.69348(9) 0.57390(8) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.54387(15) 0.53512(9) 0.26648(10) 0.0366(3) Uani 1 1 d . . . . .
H3 H 0.511285 0.512367 0.316290 0.044 Uiso 1 1 calc R U . . .
C10 C 0.29201(14) 0.67302(10) 0.43184(9) 0.0350(3) Uani 1 1 d . . . . .
H10 H 0.231420 0.716828 0.453117 0.042 Uiso 1 1 calc R U . . .
C24 C 0.68835(16) 0.92036(10) 0.51390(10) 0.0404(3) Uani 1 1 d . . . . .
H24A H 0.740534 0.942484 0.468930 0.061 Uiso 1 1 calc R U . . .
H24B H 0.713408 0.949940 0.566573 0.061 Uiso 1 1 calc R U . . .
H24C H 0.592244 0.928364 0.498800 0.061 Uiso 1 1 calc R U . . .
C13 C 0.54439(16) 0.87563(9) 0.27373(9) 0.0360(3) Uani 1 1 d . . . . .
H13 H 0.472837 0.867764 0.227195 0.043 Uiso 1 1 calc R U . . .
C7 C 0.69694(15) 0.62162(10) 0.19745(10) 0.0371(3) Uani 1 1 d . . . . .
H7 H 0.770470 0.659460 0.199216 0.045 Uiso 1 1 calc R U . . .
C25 C 0.51702(16) 0.79747(11) 0.61639(11) 0.0430(4) Uani 1 1 d . . . . .
H25A H 0.444303 0.812117 0.574381 0.064 Uiso 1 1 calc R U . . .
H25C H 0.537986 0.845673 0.652914 0.064 Uiso 1 1 calc R U . . .
H25B H 0.488687 0.750529 0.650491 0.064 Uiso 1 1 calc R U . . .
C21 C 0.65973(17) 0.61553(10) 0.61679(10) 0.0424(4) Uani 1 1 d . . . . .
H21A H 0.590487 0.629726 0.655185 0.064 Uiso 1 1 calc R U . . .
H21B H 0.736856 0.590218 0.648780 0.064 Uiso 1 1 calc R U . . .
H21C H 0.622847 0.575856 0.574350 0.064 Uiso 1 1 calc R U . . .
C22 C 0.92498(16) 0.63295(11) 0.52043(10) 0.0435(4) Uani 1 1 d . . . . .
H22A H 0.881863 0.577975 0.521130 0.065 Uiso 1 1 calc R U . . .
H22B H 0.992865 0.637175 0.567816 0.065 Uiso 1 1 calc R U . . .
H22C H 0.968146 0.640057 0.467426 0.065 Uiso 1 1 calc R U . . .
C23 C 0.93302(15) 0.81407(11) 0.44070(10) 0.0401(3) Uani 1 1 d . . . . .
H23A H 0.912804 0.871916 0.424164 0.060 Uiso 1 1 calc R U . . .
H23B H 0.932476 0.778925 0.390266 0.060 Uiso 1 1 calc R U . . .
H23C H 1.021877 0.811543 0.471050 0.060 Uiso 1 1 calc R U . . .
C9 C 0.28512(17) 0.82388(12) 0.32892(11) 0.0456(4) Uani 1 1 d . . . . .
H9B H 0.201515 0.802011 0.343946 0.055 Uiso 1 1 calc R U . . .
H9A H 0.287209 0.872730 0.295154 0.055 Uiso 1 1 calc R U . . .
C6 C 0.63600(17) 0.59881(12) 0.12010(10) 0.0471(4) Uani 1 1 d . . . . .
H6 H 0.669124 0.620283 0.069890 0.057 Uiso 1 1 calc R U . . .
C4 C 0.48229(17) 0.51283(10) 0.18916(12) 0.0470(4) Uani 1 1 d . . . . .
H4 H 0.408525 0.475149 0.186630 0.056 Uiso 1 1 calc R U . . .
C11 C 0.32980(17) 0.61249(11) 0.50268(11) 0.0448(4) Uani 1 1 d . . . . .
H11B H 0.395549 0.572209 0.484086 0.067 Uiso 1 1 calc R U . . .
H11A H 0.249277 0.582739 0.518231 0.067 Uiso 1 1 calc R U . . .
H11C H 0.369020 0.643362 0.551574 0.067 Uiso 1 1 calc R U . . .
C5 C 0.52737(19) 0.54506(11) 0.11531(11) 0.0503(4) Uani 1 1 d . . . . .
H5 H 0.484212 0.530407 0.062264 0.060 Uiso 1 1 calc R U . . .
C12 C 0.21638(16) 0.62630(12) 0.35892(11) 0.0483(4) Uani 1 1 d . . . . .
H12C H 0.184334 0.666361 0.315501 0.072 Uiso 1 1 calc R U . . .
H12A H 0.139508 0.596636 0.379920 0.072 Uiso 1 1 calc R U . . .
H12B H 0.276984 0.586060 0.334769 0.072 Uiso 1 1 calc R U . . .
C14 C 0.67927(18) 0.86818(12) 0.23555(12) 0.0524(4) Uani 1 1 d . . . . .
H14A H 0.751780 0.873345 0.280072 0.079 Uiso 1 1 calc R U . . .
H14B H 0.687715 0.912670 0.193961 0.079 Uiso 1 1 calc R U . . .
H14C H 0.685361 0.813719 0.207973 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5277(2) 0.96337(11) 0.30934(12) 0.0612(5) Uani 1 1 d . . . . .
H15A H 0.450365 0.964269 0.344132 0.092 Uiso 1 1 calc R U . . .
H15B H 0.512823 1.003222 0.262884 0.092 Uiso 1 1 calc R U . . .
H15C H 0.609106 0.978898 0.343831 0.092 Uiso 1 1 calc R U . . .
N1 N 0.41351(11) 0.71316(7) 0.40560(8) 0.0299(2) Uani 1 1 d . . . . .
N2 N 0.53144(12) 0.80781(7) 0.33365(7) 0.0298(2) Uani 1 1 d . . . . .
C1 C 0.71752(15) 0.61532(9) 0.35498(9) 0.0342(3) Uani 1 1 d . . . . .
H1A H 0.812181 0.630193 0.347026 0.041 Uiso 1 1 calc R U . . .
H1B H 0.718660 0.566227 0.392842 0.041 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 K1 4.0925(4) . ?
Sc1 C18 2.5033(13) . ?
Sc1 C17 2.5580(14) . ?
Sc1 C19 2.4878(13) . ?
Sc1 C20 2.5161(13) . ?
Sc1 C16 2.5590(13) . ?
Sc1 N1 2.0667(12) . ?
Sc1 N2 2.0813(12) . ?
Sc1 C1 2.2999(14) . ?
K1 C18 3.2033(14) 4_575 ?
K1 C17 3.1458(14) 4_575 ?
K1 C19 3.2020(14) 4_575 ?
K1 C20 3.1681(14) 4_575 ?
K1 C8 2.8683(14) . ?
K1 C16 3.1354(14) 4_575 ?
K1 C3 3.2062(15) . ?
K1 C7 3.2269(15) . ?
K1 C6 3.1820(16) . ?
K1 C4 3.1500(16) . ?
K1 C5 3.1356(16) . ?
K1 N2 2.9930(12) . ?
C18 C17 1.420(2) . ?
C18 C19 1.4220(19) . ?
C18 C23 1.508(2) . ?
C17 C16 1.416(2) . ?
C17 C22 1.509(2) . ?
C19 C20 1.424(2) . ?
C19 C24 1.508(2) . ?
C20 C16 1.425(2) . ?
C20 C25 1.5053(19) . ?
C2 C3 1.407(2) . ?
C2 C7 1.401(2) . ?
C2 C1 1.4629(19) . ?
C8 C9 1.361(2) . ?
C8 N1 1.4006(18) . ?
C8 N2 1.4092(19) . ?
C16 C21 1.504(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(2) . ?
C10 C12 1.534(2) . ?
C10 N1 1.4579(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.518(2) . ?
C13 C15 1.528(2) . ?
C13 N2 1.4568(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(2) . ?
C25 H25A 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C9 H9B 0.9500 . ?
C9 H9A 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5 0.9500 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 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
C18 Sc1 K1 145.98(3) . . ?
C18 Sc1 C17 32.56(4) . . ?
C18 Sc1 C20 54.61(4) . . ?
C18 Sc1 C16 54.04(4) . . ?
C17 Sc1 K1 155.99(3) . . ?
C17 Sc1 C16 32.13(4) . . ?
C19 Sc1 K1 143.20(3) . . ?
C19 Sc1 C18 33.10(4) . . ?
C19 Sc1 C17 54.11(5) . . ?
C19 Sc1 C20 33.05(4) . . ?
C19 Sc1 C16 54.25(5) . . ?
C20 Sc1 K1 150.06(3) . . ?
C20 Sc1 C17 53.82(4) . . ?
C20 Sc1 C16 32.59(5) . . ?
C16 Sc1 K1 159.19(3) . . ?
N1 Sc1 K1 54.25(3) . . ?
N1 Sc1 C18 151.51(5) . . ?
N1 Sc1 C17 142.48(5) . . ?
N1 Sc1 C19 118.79(5) . . ?
N1 Sc1 C20 99.05(5) . . ?
N1 Sc1 C16 110.92(5) . . ?
N1 Sc1 N2 66.54(5) . . ?
N1 Sc1 C1 108.84(5) . . ?
N2 Sc1 K1 44.64(3) . . ?
N2 Sc1 C18 112.63(5) . . ?
N2 Sc1 C17 145.07(5) . . ?
N2 Sc1 C19 98.57(5) . . ?
N2 Sc1 C20 116.63(5) . . ?
N2 Sc1 C16 149.14(5) . . ?
N2 Sc1 C1 110.46(5) . . ?
C1 Sc1 K1 75.28(4) . . ?
C1 Sc1 C18 98.18(5) . . ?
C1 Sc1 C17 81.47(5) . . ?
C1 Sc1 C19 131.04(5) . . ?
C1 Sc1 C20 131.74(5) . . ?
C1 Sc1 C16 99.54(5) . . ?
C18 K1 C3 118.08(4) 4_575 . ?
C18 K1 C7 100.35(4) 4_575 . ?
C17 K1 C18 25.82(4) 4_575 4_575 ?
C17 K1 C19 42.40(4) 4_575 4_575 ?
C17 K1 C20 42.66(3) 4_575 4_575 ?
C17 K1 C3 142.42(4) 4_575 . ?
C17 K1 C7 112.58(4) 4_575 . ?
C17 K1 C6 95.01(4) 4_575 . ?
C17 K1 C4 120.00(4) 4_575 . ?
C19 K1 C18 25.65(3) 4_575 4_575 ?
C19 K1 C3 112.43(4) 4_575 . ?
C19 K1 C7 114.35(4) 4_575 . ?
C20 K1 C18 42.37(3) 4_575 4_575 ?
C20 K1 C19 25.82(4) 4_575 4_575 ?
C20 K1 C3 130.30(4) 4_575 . ?
C20 K1 C7 139.95(4) 4_575 . ?
C20 K1 C6 115.12(4) 4_575 . ?
C8 K1 C18 146.14(4) . 4_575 ?
C8 K1 C17 120.70(4) . 4_575 ?
C8 K1 C19 142.31(4) . 4_575 ?
C8 K1 C20 116.53(4) . 4_575 ?
C8 K1 C16 105.61(4) . 4_575 ?
C8 K1 C3 95.72(4) . . ?
C8 K1 C7 103.29(4) . . ?
C8 K1 C6 128.21(4) . . ?
C8 K1 C4 119.29(5) . . ?
C8 K1 C5 139.14(4) . . ?
C8 K1 N2 27.72(4) . . ?
C16 K1 C18 42.54(3) 4_575 4_575 ?
C16 K1 C17 26.05(4) 4_575 4_575 ?
C16 K1 C19 42.58(4) 4_575 4_575 ?
C16 K1 C20 26.12(4) 4_575 4_575 ?
C16 K1 C3 154.80(4) 4_575 . ?
C16 K1 C7 138.60(4) 4_575 . ?
C16 K1 C6 119.21(4) 4_575 . ?
C16 K1 C4 130.02(4) 4_575 . ?
C16 K1 C5 115.23(4) 4_575 . ?
C3 K1 C7 43.52(4) . . ?
C6 K1 C18 77.56(4) . 4_575 ?
C6 K1 C19 89.44(4) . 4_575 ?
C6 K1 C3 51.17(4) . . ?
C6 K1 C7 24.92(4) . . ?
C4 K1 C18 94.42(4) . 4_575 ?
C4 K1 C19 87.45(4) . 4_575 ?
C4 K1 C20 107.53(4) . 4_575 ?
C4 K1 C3 25.12(4) . . ?
C4 K1 C7 51.18(4) . . ?
C4 K1 C6 44.24(5) . . ?
C5 K1 C18 73.96(4) . 4_575 ?
C5 K1 C17 97.88(4) . 4_575 ?
C5 K1 C19 75.60(4) . 4_575 ?
C5 K1 C20 100.53(4) . 4_575 ?
C5 K1 C3 44.56(4) . . ?
C5 K1 C7 44.30(4) . . ?
C5 K1 C6 25.25(5) . . ?
C5 K1 C4 25.49(5) . . ?
N2 K1 C18 137.74(4) . 4_575 ?
N2 K1 C17 114.56(4) . 4_575 ?
N2 K1 C19 154.50(3) . 4_575 ?
N2 K1 C20 133.00(4) . 4_575 ?
N2 K1 C16 112.13(4) . 4_575 ?
N2 K1 C3 92.99(4) . . ?
N2 K1 C7 82.37(4) . . ?
N2 K1 C6 105.99(4) . . ?
N2 K1 C4 117.81(4) . . ?
N2 K1 C5 125.74(4) . . ?
Sc1 C18 K1 128.47(5) . 4_676 ?
C17 C18 Sc1 75.84(8) . . ?
C17 C18 K1 74.83(8) . 4_676 ?
C17 C18 C19 107.80(12) . . ?
C17 C18 C23 124.87(13) . . ?
C19 C18 Sc1 72.85(7) . . ?
C19 C18 K1 77.13(8) . 4_676 ?
C19 C18 C23 127.26(13) . . ?
C23 C18 Sc1 115.01(9) . . ?
C23 C18 K1 116.51(9) . 4_676 ?
Sc1 C17 K1 128.71(5) . 4_676 ?
C18 C17 Sc1 71.60(8) . . ?
C18 C17 K1 79.35(8) . 4_676 ?
C18 C17 C22 125.72(13) . . ?
C16 C17 Sc1 73.97(8) . . ?
C16 C17 K1 76.56(8) . 4_676 ?
C16 C17 C18 108.42(12) . . ?
C16 C17 C22 125.62(14) . . ?
C22 C17 Sc1 124.73(10) . . ?
C22 C17 K1 106.56(9) . 4_676 ?
Sc1 C19 K1 129.16(5) . 4_676 ?
C18 C19 Sc1 74.04(7) . . ?
C18 C19 K1 77.22(8) . 4_676 ?
C18 C19 C20 108.02(12) . . ?
C18 C19 C24 127.44(13) . . ?
C20 C19 Sc1 74.56(8) . . ?
C20 C19 K1 75.76(8) . 4_676 ?
C20 C19 C24 124.42(13) . . ?
C24 C19 Sc1 120.51(10) . . ?
C24 C19 K1 110.29(9) . 4_676 ?
Sc1 C20 K1 129.48(5) . 4_676 ?
C19 C20 Sc1 72.38(7) . . ?
C19 C20 K1 78.42(8) . 4_676 ?
C19 C20 C16 107.85(12) . . ?
C19 C20 C25 124.86(13) . . ?
C16 C20 Sc1 75.36(8) . . ?
C16 C20 K1 75.66(8) . 4_676 ?
C16 C20 C25 127.21(14) . . ?
C25 C20 Sc1 120.68(10) . . ?
C25 C20 K1 109.83(9) . 4_676 ?
C3 C2 K1 75.05(8) . . ?
C3 C2 C1 121.84(13) . . ?
C7 C2 K1 75.96(8) . . ?
C7 C2 C3 116.29(14) . . ?
C7 C2 C1 121.87(13) . . ?
C1 C2 K1 117.70(8) . . ?
C9 C8 K1 88.83(10) . . ?
C9 C8 N1 125.99(14) . . ?
C9 C8 N2 125.73(14) . . ?
N1 C8 K1 96.77(8) . . ?
N1 C8 N2 108.16(11) . . ?
N2 C8 K1 81.07(8) . . ?
Sc1 C16 K1 129.12(5) . 4_676 ?
C17 C16 Sc1 73.90(8) . . ?
C17 C16 K1 77.38(8) . 4_676 ?
C17 C16 C20 107.89(12) . . ?
C17 C16 C21 125.05(14) . . ?
C20 C16 Sc1 72.05(8) . . ?
C20 C16 K1 78.23(8) . 4_676 ?
C20 C16 C21 127.05(14) . . ?
C21 C16 Sc1 120.36(9) . . ?
C21 C16 K1 110.51(9) . 4_676 ?
K1 C3 H3 116.3 . . ?
C2 C3 K1 79.86(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 K1 75.17(9) . . ?
C4 C3 C2 121.70(15) . . ?
C4 C3 H3 119.2 . . ?
C11 C10 H10 108.8 . . ?
C11 C10 C12 109.57(14) . . ?
C12 C10 H10 108.8 . . ?
N1 C10 H10 108.8 . . ?
N1 C10 C11 109.06(12) . . ?
N1 C10 C12 111.89(12) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
K1 C13 H13 49.5 . . ?
C14 C13 K1 99.03(10) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 110.07(15) . . ?
C15 C13 K1 148.20(13) . . ?
C15 C13 H13 107.4 . . ?
N2 C13 K1 64.34(7) . . ?
N2 C13 H13 107.4 . . ?
N2 C13 C14 108.95(13) . . ?
N2 C13 C15 115.18(13) . . ?
K1 C7 H7 116.7 . . ?
C2 C7 K1 79.14(8) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 K1 75.72(9) . . ?
C6 C7 C2 122.00(15) . . ?
C6 C7 H7 119.0 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25C 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C9 H9B 120.0 . . ?
C8 C9 H9A 120.0 . . ?
H9B C9 H9A 120.0 . . ?
K1 C6 H6 116.0 . . ?
C7 C6 K1 79.35(9) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 K1 75.50(9) . . ?
C5 C6 C7 120.51(16) . . ?
C5 C6 H6 119.7 . . ?
K1 C4 H4 114.4 . . ?
C3 C4 K1 79.71(9) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.53(16) . . ?
C5 C4 K1 76.67(10) . . ?
C5 C4 H4 119.7 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11B C11 H11A 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
K1 C5 H5 113.0 . . ?
C6 C5 K1 79.25(9) . . ?
C6 C5 C4 118.96(15) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 K1 77.83(9) . . ?
C4 C5 H5 120.5 . . ?
K1 C12 H12C 53.9 . . ?
K1 C12 H12A 152.2 . . ?
K1 C12 H12B 64.5 . . ?
C10 C12 K1 97.78(9) . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sc1 N1 K1 95.58(4) . . ?
C8 N1 Sc1 92.13(8) . . ?
C8 N1 K1 58.60(7) . . ?
C8 N1 C10 119.20(12) . . ?
C10 N1 Sc1 147.77(10) . . ?
C10 N1 K1 106.79(8) . . ?
Sc1 N2 K1 106.12(4) . . ?
C8 N2 Sc1 91.28(8) . . ?
C8 N2 K1 71.21(7) . . ?
C8 N2 C13 118.64(12) . . ?
C13 N2 Sc1 149.64(10) . . ?
C13 N2 K1 89.64(8) . . ?
Sc1 C1 H1A 108.2 . . ?
Sc1 C1 H1B 108.2 . . ?
C2 C1 Sc1 116.37(9) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 C18 C17 K1 -137.16(4) . . . 4_676 ?
Sc1 C18 C17 C16 -65.33(10) . . . . ?
Sc1 C18 C17 C22 120.02(14) . . . . ?
Sc1 C18 C19 K1 137.59(4) . . . 4_676 ?
Sc1 C18 C19 C20 67.41(9) . . . . ?
Sc1 C18 C19 C24 -116.50(14) . . . . ?
Sc1 C17 C16 K1 -137.53(4) . . . 4_676 ?
Sc1 C17 C16 C20 -64.51(9) . . . . ?
Sc1 C17 C16 C21 116.11(13) . . . . ?
Sc1 C19 C20 K1 138.25(4) . . . 4_676 ?
Sc1 C19 C20 C16 67.62(9) . . . . ?
Sc1 C19 C20 C25 -115.54(14) . . . . ?
Sc1 C20 C16 K1 138.16(4) . . . 4_676 ?
Sc1 C20 C16 C17 65.73(9) . . . . ?
Sc1 C20 C16 C21 -114.91(14) . . . . ?
K1 C18 C17 Sc1 137.16(4) 4_676 . . . ?
K1 C18 C17 C16 71.83(9) 4_676 . . . ?
K1 C18 C17 C22 -102.83(14) 4_676 . . . ?
K1 C18 C19 Sc1 -137.59(4) 4_676 . . . ?
K1 C18 C19 C20 -70.18(9) 4_676 . . . ?
K1 C18 C19 C24 105.91(14) 4_676 . . . ?
K1 C17 C16 Sc1 137.53(4) 4_676 . . . ?
K1 C17 C16 C20 73.02(9) 4_676 . . . ?
K1 C17 C16 C21 -106.36(13) 4_676 . . . ?
K1 C19 C20 Sc1 -138.25(4) 4_676 . . . ?
K1 C19 C20 C16 -70.63(9) 4_676 . . . ?
K1 C19 C20 C25 106.21(13) 4_676 . . . ?
K1 C20 C16 Sc1 -138.16(4) 4_676 . . . ?
K1 C20 C16 C17 -72.43(9) 4_676 . . . ?
K1 C20 C16 C21 106.93(14) 4_676 . . . ?
K1 C2 C3 C4 65.41(13) . . . . ?
K1 C2 C7 C6 -65.42(14) . . . . ?
K1 C2 C1 Sc1 4.16(14) . . . . ?
K1 C8 N1 Sc1 95.24(5) . . . . ?
K1 C8 N1 C10 -92.67(11) . . . . ?
K1 C8 N2 Sc1 -106.60(4) . . . . ?
K1 C8 N2 C13 78.85(11) . . . . ?
K1 C3 C4 C5 67.73(14) . . . . ?
K1 C13 N2 Sc1 122.57(19) . . . . ?
K1 C13 N2 C8 -68.26(10) . . . . ?
K1 C7 C6 C5 -66.02(14) . . . . ?
K1 C6 C5 C4 -69.50(14) . . . . ?
K1 C4 C5 C6 70.29(14) . . . . ?
C18 C17 C16 Sc1 63.78(9) . . . . ?
C18 C17 C16 K1 -73.75(10) . . . 4_676 ?
C18 C17 C16 C20 -0.73(15) . . . . ?
C18 C17 C16 C21 179.89(13) . . . . ?
C18 C19 C20 Sc1 -67.06(9) . . . . ?
C18 C19 C20 K1 71.18(9) . . . 4_676 ?
C18 C19 C20 C16 0.55(15) . . . . ?
C18 C19 C20 C25 177.40(13) . . . . ?
C17 C18 C19 Sc1 -68.41(9) . . . . ?
C17 C18 C19 K1 69.18(9) . . . 4_676 ?
C17 C18 C19 C20 -1.00(15) . . . . ?
C17 C18 C19 C24 175.09(13) . . . . ?
C19 C18 C17 Sc1 66.40(9) . . . . ?
C19 C18 C17 K1 -70.76(9) . . . 4_676 ?
C19 C18 C17 C16 1.07(15) . . . . ?
C19 C18 C17 C22 -173.58(13) . . . . ?
C19 C20 C16 Sc1 -65.63(9) . . . . ?
C19 C20 C16 K1 72.54(9) . . . 4_676 ?
C19 C20 C16 C17 0.11(15) . . . . ?
C19 C20 C16 C21 179.47(13) . . . . ?
C2 C3 C4 K1 -67.82(13) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C7 C6 K1 67.15(13) . . . . ?
C2 C7 C6 C5 1.1(2) . . . . ?
C3 C2 C7 K1 65.16(11) . . . . ?
C3 C2 C7 C6 -0.3(2) . . . . ?
C3 C2 C1 Sc1 -84.88(15) . . . . ?
C3 C4 C5 K1 -69.34(14) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C24 C19 C20 Sc1 116.70(13) . . . . ?
C24 C19 C20 K1 -105.06(13) . . . 4_676 ?
C24 C19 C20 C16 -175.69(13) . . . . ?
C24 C19 C20 C25 1.2(2) . . . . ?
C7 C2 C3 K1 -65.67(11) . . . . ?
C7 C2 C3 C4 -0.3(2) . . . . ?
C7 C2 C1 Sc1 94.37(14) . . . . ?
C7 C6 C5 K1 68.05(14) . . . . ?
C7 C6 C5 C4 -1.5(2) . . . . ?
C25 C20 C16 Sc1 117.63(14) . . . . ?
C25 C20 C16 K1 -104.21(14) . . . 4_676 ?
C25 C20 C16 C17 -176.64(13) . . . . ?
C25 C20 C16 C21 2.7(2) . . . . ?
C22 C17 C16 Sc1 -121.55(14) . . . . ?
C22 C17 C16 K1 100.91(14) . . . 4_676 ?
C22 C17 C16 C20 173.93(13) . . . . ?
C22 C17 C16 C21 -5.4(2) . . . . ?
C23 C18 C17 Sc1 -110.84(13) . . . . ?
C23 C18 C17 K1 112.01(13) . . . 4_676 ?
C23 C18 C17 C16 -176.16(13) . . . . ?
C23 C18 C17 C22 9.2(2) . . . . ?
C23 C18 C19 Sc1 108.74(14) . . . . ?
C23 C18 C19 K1 -113.67(14) . . . 4_676 ?
C23 C18 C19 C20 176.15(13) . . . . ?
C23 C18 C19 C24 -7.8(2) . . . . ?
C9 C8 N1 Sc1 -171.28(14) . . . . ?
C9 C8 N1 K1 93.48(15) . . . . ?
C9 C8 N1 C10 0.8(2) . . . . ?
C9 C8 N2 Sc1 171.36(14) . . . . ?
C9 C8 N2 K1 -82.04(15) . . . . ?
C9 C8 N2 C13 -3.2(2) . . . . ?
C11 C10 C12 K1 -131.11(10) . . . . ?
C11 C10 N1 Sc1 0.3(2) . . . . ?
C11 C10 N1 K1 132.28(10) . . . . ?
C11 C10 N1 C8 -164.77(13) . . . . ?
C12 C10 N1 Sc1 -121.10(17) . . . . ?
C12 C10 N1 K1 10.90(14) . . . . ?
C12 C10 N1 C8 73.84(17) . . . . ?
C14 C13 N2 Sc1 31.5(2) . . . . ?
C14 C13 N2 K1 -91.09(12) . . . . ?
C14 C13 N2 C8 -159.35(13) . . . . ?
C15 C13 N2 Sc1 -92.7(2) . . . . ?
C15 C13 N2 K1 144.69(14) . . . . ?
C15 C13 N2 C8 76.43(18) . . . . ?
N1 C8 N2 Sc1 -12.36(10) . . . . ?
N1 C8 N2 K1 94.24(9) . . . . ?
N1 C8 N2 C13 173.09(11) . . . . ?
N1 C10 C12 K1 -10.02(13) . . . . ?
N2 C8 N1 Sc1 12.45(10) . . . . ?
N2 C8 N1 K1 -82.79(9) . . . . ?
N2 C8 N1 C10 -175.46(12) . . . . ?
C1 C2 C3 K1 113.62(12) . . . . ?
C1 C2 C3 C4 179.03(14) . . . . ?
C1 C2 C7 K1 -114.13(12) . . . . ?
C1 C2 C7 C6 -179.55(14) . . . . ?

_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_exp_9590
_database_code_depnum_ccdc_archive 'CCDC 2385560'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 F5 N3 Sc, C12 H24 K O6'
_chemical_formula_sum            'C36 H56 F5 K N3 O6 Sc'
_chemical_formula_weight         805.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H O N K F'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9058(5)
_cell_length_b                   28.0102(11)
_cell_length_c                   14.9302(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.896(4)
_cell_angle_gamma                90
_cell_volume                     4112.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8722
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.3780
_cell_measurement_theta_min      2.4500
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.1
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.001
_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 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  92.00   0.50    5.01    --    9.50  57.00-180.00   56
  2  ω      6.00  31.00   0.50    5.01    --    9.50  57.00-180.00   50
  3  ω     33.00  78.00   0.50    5.01    --   -9.60  82.00-150.00   90
  4  ω    -47.00  19.00   0.50    5.01    --   -9.60  82.00-150.00  132
  5  ω    -66.00  16.00   0.50    5.01    --   -9.60 -57.00-120.00  164
  6  ω    -49.00  43.00   0.50    5.01    --   -9.60  77.00  30.00  184
;
_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      -0.0217869000
_diffrn_orient_matrix_UB_12      0.0241408000
_diffrn_orient_matrix_UB_13      -0.0022056000
_diffrn_orient_matrix_UB_21      -0.0451109000
_diffrn_orient_matrix_UB_22      -0.0052189000
_diffrn_orient_matrix_UB_23      -0.0393402000
_diffrn_orient_matrix_UB_31      -0.0518997000
_diffrn_orient_matrix_UB_32      -0.0055982000
_diffrn_orient_matrix_UB_33      0.0271410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                7112
_reflns_number_total             9391
_reflns_odcompleteness_completeness 99.61
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9391
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+3.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H24F-H20D \\sim H24D-H20E
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C21B \\sim C22B \\sim C23B \\sim C20B: within 3A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 3A
C20B \\sim C19B \\sim C15B \\sim C16B \\sim C21B \\sim C17B \\sim C18B \\sim
C23B \\sim C22B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3A
C20B \\sim C21B \\sim C15B \\sim C19B \\sim C16B: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 3A
C19B \\sim C18B \\sim C15B: within 3A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 3A
C24B \\sim C23B \\sim C22B \\sim C21B \\sim C20B: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 3A
C16A \\sim C15A \\sim C17A \\sim C18A \\sim C19A: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 3A
C21A \\sim C16A \\sim C15A \\sim C20A \\sim C23A \\sim C24A \\sim C22A: within
3A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 3A
Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C23B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C23B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C22B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C24B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C21A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Sof(C19A)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C20A)=
 Sof(H20F)=Sof(H20D)=Sof(H20E)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C22A)=Sof(H22E)=Sof(H22D)=Sof(H22F)=1-FVAR(1)
 Sof(C18B)=Sof(C17B)=Sof(C15B)=Sof(C16B)=Sof(C19B)=Sof(C20B)=Sof(H20A)=
 Sof(H20C)=Sof(H20B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C21B)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22B)=Sof(H22C)=Sof(H22B)=Sof(H22A)=
 Sof(C24B)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C31(H31A,H31B), C36(H36A,
 H36B), C30(H30A,H30B), C32(H32A,H32B), C35(H35A,H35B), C28(H28A,H28B),
 C34(H34A,H34B), C33(H33A,H33B), C29(H29A,H29B)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C13(H13B,H13C,H13A), C11(H11A,H11B,
 H11C), C14(H14A,H14B,H14C), C20B(H20A,H20C,H20B), C23B(H23A,H23B,H23C),
 C21B(H21A,H21B,H21C), C22B(H22C,H22B,H22A), C24B(H24A,H24B,H24C), C24A(H24D,
 H24E,H24F), C21A(H21D,H21E,H21F), C20A(H20F,H20D,H20E), C23A(H23D,H23E,H23F),
 C22A(H22E,H22D,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.30169(4) 0.61291(2) 0.31251(2) 0.02103(9) Uani 1 1 d . . . . .
K1 K 0.49215(5) 0.82615(2) 0.40290(3) 0.03218(12) Uani 1 1 d . . . . .
F5 F 0.54687(14) 0.71524(5) 0.21410(9) 0.0429(3) Uani 1 1 d . . . . .
F2 F 0.11870(16) 0.83432(5) 0.23514(10) 0.0523(4) Uani 1 1 d . . . . .
F1 F 0.10535(14) 0.74478(5) 0.29635(11) 0.0517(4) Uani 1 1 d . . . . .
F4 F 0.55629(15) 0.80502(5) 0.15523(10) 0.0516(4) Uani 1 1 d . . . . .
F3 F 0.34090(17) 0.86608(5) 0.16256(11) 0.0563(4) Uani 1 1 d . . . . .
O2 O 0.47159(18) 0.74978(6) 0.51503(12) 0.0459(4) Uani 1 1 d . . . . .
N2 N 0.25678(17) 0.60103(6) 0.45088(11) 0.0240(4) Uani 1 1 d . . . . .
O1 O 0.69742(17) 0.75926(6) 0.41659(11) 0.0439(4) Uani 1 1 d . . . . .
N3 N 0.46719(16) 0.59007(6) 0.41412(11) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.31986(19) 0.67980(6) 0.28947(12) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.33701(19) 0.90571(7) 0.45293(12) 0.0522(5) Uani 1 1 d . . . . .
O3 O 0.25499(19) 0.81347(7) 0.48378(14) 0.0562(5) Uani 1 1 d . . . . .
O6 O 0.7626(2) 0.84959(7) 0.36155(12) 0.0547(5) Uani 1 1 d . . . . .
O5 O 0.5668(2) 0.92081(7) 0.35807(13) 0.0563(5) Uani 1 1 d . . . . .
C1 C 0.3257(2) 0.72377(7) 0.26025(13) 0.0263(4) Uani 1 1 d . . . . .
C7 C 0.3881(2) 0.59490(7) 0.47993(13) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.4389(2) 0.74381(7) 0.22196(14) 0.0278(5) Uani 1 1 d . . . . .
C2 C 0.2198(2) 0.75841(8) 0.26252(15) 0.0319(5) Uani 1 1 d . . . . .
C9 C 0.1563(2) 0.61229(7) 0.51169(14) 0.0280(4) Uani 1 1 d . . . . .
H9 H 0.200896 0.632530 0.561939 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2255(2) 0.80436(8) 0.23200(15) 0.0335(5) Uani 1 1 d . . . . .
C12 C 0.6155(2) 0.59011(8) 0.43061(16) 0.0323(5) Uani 1 1 d . . . . .
H12 H 0.643907 0.611024 0.483824 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4447(2) 0.78986(8) 0.19186(14) 0.0317(5) Uani 1 1 d . . . . .
C4 C 0.3392(2) 0.82122(7) 0.19698(14) 0.0336(5) Uani 1 1 d . . . . .
C8 C 0.4421(2) 0.59390(8) 0.57878(14) 0.0329(5) Uani 1 1 d . . . . .
H8A H 0.416763 0.623490 0.607536 0.049 Uiso 1 1 calc R U . . .
H8B H 0.541418 0.591002 0.585329 0.049 Uiso 1 1 calc R U . . .
H8C H 0.403324 0.566555 0.607677 0.049 Uiso 1 1 calc R U . . .
C18B C 0.3128(11) 0.5761(3) 0.1588(5) 0.0326(13) Uani 0.497(8) 1 d . U P A 1
C17B C 0.1825(8) 0.5967(4) 0.1561(7) 0.0322(13) Uani 0.497(8) 1 d . U P A 1
C10 C 0.0445(2) 0.64123(10) 0.45908(17) 0.0421(6) Uani 1 1 d . . . . .
H10A H 0.083510 0.670119 0.435499 0.063 Uiso 1 1 calc R U . . .
H10B H -0.023099 0.650220 0.498871 0.063 Uiso 1 1 calc R U . . .
H10C H 0.000763 0.622105 0.408793 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6950(3) 0.72737(9) 0.49005(19) 0.0478(7) Uani 1 1 d . . . . .
H25A H 0.729778 0.743648 0.547035 0.057 Uiso 1 1 calc R U . . .
H25B H 0.754287 0.699608 0.482224 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6693(2) 0.61160(11) 0.34849(18) 0.0501(7) Uani 1 1 d . . . . .
H13B H 0.768453 0.614478 0.359959 0.075 Uiso 1 1 calc R U . . .
H13C H 0.629187 0.643282 0.336432 0.075 Uiso 1 1 calc R U . . .
H13A H 0.644952 0.590913 0.296108 0.075 Uiso 1 1 calc R U . . .
C15B C 0.1933(8) 0.5345(2) 0.2540(5) 0.0283(13) Uani 0.497(8) 1 d . U P A 1
C16B C 0.1097(9) 0.5716(2) 0.2154(5) 0.0287(13) Uani 0.497(8) 1 d . U P A 1
C11 C 0.0987(3) 0.56808(9) 0.55233(19) 0.0511(7) Uani 1 1 d . . . . .
H11A H 0.050298 0.548645 0.504151 0.077 Uiso 1 1 calc R U . . .
H11B H 0.035483 0.577697 0.594750 0.077 Uiso 1 1 calc R U . . .
H11C H 0.173039 0.549384 0.584293 0.077 Uiso 1 1 calc R U . . .
C19B C 0.3186(7) 0.5373(3) 0.2189(5) 0.0297(14) Uani 0.497(8) 1 d . U P A 1
C26 C 0.5526(3) 0.71081(9) 0.49448(19) 0.0487(7) Uani 1 1 d . . . . .
H26A H 0.515293 0.696772 0.435836 0.058 Uiso 1 1 calc R U . . .
H26B H 0.551776 0.685902 0.541461 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6727(3) 0.54046(10) 0.4507(2) 0.0575(8) Uani 1 1 d . . . . .
H14A H 0.653483 0.520352 0.396983 0.086 Uiso 1 1 calc R U . . .
H14B H 0.630426 0.526451 0.500634 0.086 Uiso 1 1 calc R U . . .
H14C H 0.771291 0.542542 0.467482 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3342(3) 0.73512(10) 0.5167(2) 0.0596(8) Uani 1 1 d . . . . .
H27A H 0.330529 0.708035 0.558935 0.072 Uiso 1 1 calc R U . . .
H27B H 0.295029 0.724514 0.455840 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3585(4) 0.94743(10) 0.4035(2) 0.0657(9) Uani 1 1 d . . . . .
H31A H 0.313590 0.974926 0.429245 0.079 Uiso 1 1 calc R U . . .
H31B H 0.318217 0.943398 0.339976 0.079 Uiso 1 1 calc R U . . .
C36 C 0.8309(3) 0.77155(11) 0.4029(2) 0.0605(8) Uani 1 1 d . . . . .
H36A H 0.879709 0.742956 0.384746 0.073 Uiso 1 1 calc R U . . .
H36B H 0.880341 0.784169 0.459494 0.073 Uiso 1 1 calc R U . . .
C30 C 0.1981(3) 0.89369(12) 0.4466(2) 0.0675(9) Uani 1 1 d . . . . .
H30A H 0.164432 0.884233 0.384033 0.081 Uiso 1 1 calc R U . . .
H30B H 0.144627 0.921509 0.463129 0.081 Uiso 1 1 calc R U . . .
C32 C 0.5078(4) 0.95676(10) 0.4072(2) 0.0640(9) Uani 1 1 d . . . . .
H32A H 0.523093 0.988451 0.380830 0.077 Uiso 1 1 calc R U . . .
H32B H 0.550310 0.956692 0.470652 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8254(3) 0.80859(12) 0.3305(2) 0.0643(9) Uani 1 1 d . . . . .
H35A H 0.918429 0.816382 0.317228 0.077 Uiso 1 1 calc R U . . .
H35B H 0.772534 0.796597 0.274566 0.077 Uiso 1 1 calc R U . . .
C28 C 0.2545(3) 0.77614(11) 0.5463(2) 0.0660(9) Uani 1 1 d . . . . .
H28A H 0.159842 0.765987 0.550840 0.079 Uiso 1 1 calc R U . . .
H28B H 0.295142 0.787191 0.606578 0.079 Uiso 1 1 calc R U . . .
C34 C 0.7626(3) 0.88866(11) 0.3022(2) 0.0650(9) Uani 1 1 d . . . . .
H34A H 0.707522 0.881168 0.244074 0.078 Uiso 1 1 calc R U . . .
H34B H 0.856574 0.895967 0.290185 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7030(4) 0.93061(11) 0.3462(2) 0.0675(9) Uani 1 1 d . . . . .
H33A H 0.756125 0.936989 0.405505 0.081 Uiso 1 1 calc R U . . .
H33B H 0.707183 0.959349 0.308097 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1826(3) 0.85310(12) 0.5097(2) 0.0675(9) Uani 1 1 d . . . . .
H29A H 0.217595 0.862541 0.572121 0.081 Uiso 1 1 calc R U . . .
H29B H 0.085175 0.844820 0.508346 0.081 Uiso 1 1 calc R U . . .
C20B C 0.1469(8) 0.4986(2) 0.3190(4) 0.0482(16) Uani 0.497(8) 1 d . U P A 1
H20A H 0.219039 0.475049 0.334638 0.072 Uiso 0.497(8) 1 calc R U P A 1
H20C H 0.064924 0.482423 0.290846 0.072 Uiso 0.497(8) 1 calc R U P A 1
H20B H 0.126727 0.515041 0.373791 0.072 Uiso 0.497(8) 1 calc R U P A 1
C23B C 0.4298(9) 0.5902(3) 0.1090(6) 0.0545(18) Uani 0.497(8) 1 d . U P A 1
H23A H 0.452027 0.623899 0.120930 0.082 Uiso 0.497(8) 1 calc R U P A 1
H23B H 0.404586 0.585521 0.044153 0.082 Uiso 0.497(8) 1 calc R U P A 1
H23C H 0.509118 0.570442 0.129605 0.082 Uiso 0.497(8) 1 calc R U P A 1
C21B C -0.0372(6) 0.5824(3) 0.2231(5) 0.0456(15) Uani 0.497(8) 1 d . U P A 1
H21A H -0.068078 0.562883 0.271136 0.068 Uiso 0.497(8) 1 calc R U P A 1
H21B H -0.092201 0.575090 0.165714 0.068 Uiso 0.497(8) 1 calc R U P A 1
H21C H -0.046984 0.616288 0.237348 0.068 Uiso 0.497(8) 1 calc R U P A 1
C22B C 0.1386(8) 0.6385(2) 0.0965(4) 0.0444(13) Uani 0.497(8) 1 d . U P A 1
H22C H 0.044404 0.646872 0.103502 0.067 Uiso 0.497(8) 1 calc R U P A 1
H22B H 0.145107 0.630121 0.033410 0.067 Uiso 0.497(8) 1 calc R U P A 1
H22A H 0.197823 0.665891 0.113637 0.067 Uiso 0.497(8) 1 calc R U P A 1
C24B C 0.4307(9) 0.5013(3) 0.2422(7) 0.067(3) Uani 0.497(8) 1 d . U P A 1
H24A H 0.518513 0.516007 0.235117 0.101 Uiso 0.497(8) 1 calc R U P A 1
H24B H 0.415897 0.473729 0.201852 0.101 Uiso 0.497(8) 1 calc R U P A 1
H24C H 0.430370 0.490835 0.304830 0.101 Uiso 0.497(8) 1 calc R U P A 1
C19A C 0.2890(8) 0.5328(3) 0.2386(4) 0.0277(13) Uani 0.503(8) 1 d . U P A 2
C15A C 0.1554(7) 0.5441(3) 0.2539(5) 0.0318(13) Uani 0.503(8) 1 d . U P A 2
C16A C 0.1124(9) 0.5845(3) 0.2000(5) 0.0321(13) Uani 0.503(8) 1 d . U P A 2
C17A C 0.2209(7) 0.5981(3) 0.1515(6) 0.0267(13) Uani 0.503(8) 1 d . U P A 2
C18A C 0.3284(9) 0.5656(3) 0.1745(5) 0.0268(14) Uani 0.503(8) 1 d . U P A 2
C24A C 0.3747(11) 0.4923(3) 0.2778(6) 0.071(3) Uani 0.503(8) 1 d . U P A 2
H24D H 0.470996 0.500837 0.280168 0.107 Uiso 0.503(8) 1 calc DR U P A 2
H24E H 0.356192 0.463855 0.240082 0.107 Uiso 0.503(8) 1 calc R U P A 2
H24F H 0.353186 0.485578 0.338961 0.107 Uiso 0.503(8) 1 calc DR U P A 2
C21A C -0.0248(7) 0.6086(4) 0.1957(5) 0.064(2) Uani 0.503(8) 1 d . U P A 2
H21D H -0.071573 0.597729 0.246212 0.095 Uiso 0.503(8) 1 calc R U P A 2
H21E H -0.079481 0.600501 0.138647 0.095 Uiso 0.503(8) 1 calc R U P A 2
H21F H -0.012306 0.643324 0.199470 0.095 Uiso 0.503(8) 1 calc R U P A 2
C20A C 0.0749(9) 0.5154(3) 0.3154(4) 0.0603(19) Uani 0.503(8) 1 d . U P A 2
H20F H 0.042425 0.485890 0.284991 0.090 Uiso 0.503(8) 1 calc R U P A 2
H20D H -0.003041 0.534271 0.329888 0.090 Uiso 0.503(8) 1 calc DR U P A 2
H20E H 0.133301 0.507644 0.371228 0.090 Uiso 0.503(8) 1 calc DR U P A 2
C23A C 0.4593(8) 0.5658(4) 0.1309(7) 0.073(3) Uani 0.503(8) 1 d . U P A 2
H23D H 0.504011 0.596848 0.140550 0.109 Uiso 0.503(8) 1 calc R U P A 2
H23E H 0.438382 0.559861 0.066000 0.109 Uiso 0.503(8) 1 calc R U P A 2
H23F H 0.519922 0.540643 0.157963 0.109 Uiso 0.503(8) 1 calc R U P A 2
C22A C 0.2187(9) 0.6388(2) 0.0860(4) 0.0487(16) Uani 0.503(8) 1 d . U P A 2
H22E H 0.308503 0.653935 0.091431 0.073 Uiso 0.503(8) 1 calc R U P A 2
H22D H 0.150579 0.662273 0.099446 0.073 Uiso 0.503(8) 1 calc R U P A 2
H22F H 0.195596 0.626759 0.024478 0.073 Uiso 0.503(8) 1 calc R U P A 2


_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 N2 2.1902(16) . ?
Sc1 N3 2.1911(17) . ?
Sc1 N1 1.9172(18) . ?
Sc1 C18B 2.530(9) . ?
Sc1 C17B 2.528(9) . ?
Sc1 C15B 2.553(7) . ?
Sc1 C16B 2.529(7) . ?
Sc1 C19A 2.498(7) . ?
Sc1 C15A 2.504(7) . ?
Sc1 C16A 2.492(8) . ?
Sc1 C17A 2.476(8) . ?
Sc1 C18A 2.490(8) . ?
K1 O2 2.7389(17) . ?
K1 O1 2.7544(17) . ?
K1 O4 2.8568(18) . ?
K1 O3 2.7901(19) . ?
K1 O6 2.8963(19) . ?
K1 O5 2.8537(19) . ?
K1 H22C 3.072(13) 4_676 ?
K1 H22B 2.624(8) 4_676 ?
K1 H22F 2.87(2) 4_676 ?
F5 C6 1.352(2) . ?
F2 C3 1.355(3) . ?
F1 C2 1.350(2) . ?
F4 C5 1.359(2) . ?
F3 C4 1.358(2) . ?
O2 C26 1.410(3) . ?
O2 C27 1.425(3) . ?
N2 C7 1.332(3) . ?
N2 C9 1.460(3) . ?
O1 C25 1.417(3) . ?
O1 C36 1.405(3) . ?
N3 C7 1.335(3) . ?
N3 C12 1.460(3) . ?
N1 C1 1.310(3) . ?
O4 C31 1.412(3) . ?
O4 C30 1.409(4) . ?
O3 C28 1.402(4) . ?
O3 C29 1.401(3) . ?
O6 C35 1.410(3) . ?
O6 C34 1.409(3) . ?
O5 C32 1.413(3) . ?
O5 C33 1.408(4) . ?
C1 C6 1.433(3) . ?
C1 C2 1.432(3) . ?
C7 C8 1.509(3) . ?
C6 C5 1.369(3) . ?
C2 C3 1.369(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.514(3) . ?
C9 C11 1.520(3) . ?
C3 C4 1.381(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(3) . ?
C12 C14 1.518(3) . ?
C5 C4 1.374(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18B C17B 1.410(11) . ?
C18B C19B 1.408(9) . ?
C18B C23B 1.502(12) . ?
C17B C16B 1.397(10) . ?
C17B C22B 1.504(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.494(4) . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13A 0.9800 . ?
C15B C16B 1.408(9) . ?
C15B C19B 1.406(9) . ?
C15B C20B 1.507(10) . ?
C16B C21B 1.504(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19B C24B 1.508(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.491(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.496(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.494(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.496(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.502(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C20B H20A 0.9800 . ?
C20B H20C 0.9800 . ?
C20B H20B 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22B H22C 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22A 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C19A C15A 1.406(9) . ?
C19A C18A 1.416(9) . ?
C19A C24A 1.493(12) . ?
C15A C16A 1.423(9) . ?
C15A C20A 1.518(10) . ?
C16A C17A 1.419(10) . ?
C16A C21A 1.512(11) . ?
C17A C18A 1.412(10) . ?
C17A C22A 1.499(10) . ?
C18A C23A 1.519(12) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C20A H20F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22F 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
N2 Sc1 N3 61.47(6) . . ?
N2 Sc1 C18B 146.05(19) . . ?
N2 Sc1 C17B 135.9(2) . . ?
N2 Sc1 C15B 93.87(19) . . ?
N2 Sc1 C16B 104.31(17) . . ?
N2 Sc1 C19A 105.95(16) . . ?
N2 Sc1 C15A 92.20(19) . . ?
N2 Sc1 C16A 111.4(2) . . ?
N2 Sc1 C17A 144.28(17) . . ?
N2 Sc1 C18A 138.87(19) . . ?
N3 Sc1 C18B 113.5(2) . . ?
N3 Sc1 C17B 144.5(2) . . ?
N3 Sc1 C15B 103.59(17) . . ?
N3 Sc1 C16B 135.40(17) . . ?
N3 Sc1 C19A 92.12(17) . . ?
N3 Sc1 C15A 111.8(2) . . ?
N3 Sc1 C16A 144.42(17) . . ?
N3 Sc1 C17A 138.7(2) . . ?
N3 Sc1 C18A 105.81(17) . . ?
N1 Sc1 N2 110.60(7) . . ?
N1 Sc1 N3 109.33(7) . . ?
N1 Sc1 C18B 102.71(18) . . ?
N1 Sc1 C17B 93.1(2) . . ?
N1 Sc1 C15B 145.50(18) . . ?
N1 Sc1 C16B 115.12(17) . . ?
N1 Sc1 C19A 143.12(16) . . ?
N1 Sc1 C15A 138.7(2) . . ?
N1 Sc1 C16A 105.66(17) . . ?
N1 Sc1 C17A 90.9(2) . . ?
N1 Sc1 C18A 110.49(19) . . ?
C18B Sc1 C15B 53.2(3) . . ?
C17B Sc1 C18B 32.4(3) . . ?
C17B Sc1 C15B 53.0(3) . . ?
C17B Sc1 C16B 32.1(2) . . ?
C16B Sc1 C18B 53.5(3) . . ?
C16B Sc1 C15B 32.2(2) . . ?
C19A Sc1 C15A 32.7(2) . . ?
C16A Sc1 C19A 54.7(2) . . ?
C16A Sc1 C15A 33.1(2) . . ?
C17A Sc1 C19A 55.1(3) . . ?
C17A Sc1 C15A 55.0(3) . . ?
C17A Sc1 C16A 33.2(2) . . ?
C17A Sc1 C18A 33.0(2) . . ?
C18A Sc1 C19A 33.0(2) . . ?
C18A Sc1 C15A 54.3(3) . . ?
C18A Sc1 C16A 54.5(3) . . ?
O2 K1 O1 62.08(5) . . ?
O2 K1 O4 111.57(6) . . ?
O2 K1 O3 60.51(6) . . ?
O2 K1 O6 116.48(6) . . ?
O2 K1 O5 155.42(6) . . ?
O2 K1 H22C 67.2(2) . 4_676 ?
O2 K1 H22B 89.4(4) . 4_676 ?
O2 K1 H22F 94.0(4) . 4_676 ?
O1 K1 O4 157.93(5) . . ?
O1 K1 O3 122.26(6) . . ?
O1 K1 O6 58.43(5) . . ?
O1 K1 O5 116.08(6) . . ?
O1 K1 H22C 93.4(5) . 4_676 ?
O1 K1 H22B 84.7(5) . 4_676 ?
O1 K1 H22F 79.0(3) . 4_676 ?
O4 K1 O6 114.80(6) . . ?
O4 K1 H22C 65.6(4) . 4_676 ?
O4 K1 H22B 73.9(5) . 4_676 ?
O4 K1 H22F 80.5(4) . 4_676 ?
O3 K1 O4 58.59(6) . . ?
O3 K1 O6 165.86(6) . . ?
O3 K1 O5 118.37(6) . . ?
O3 K1 H22C 70.2(7) . 4_676 ?
O3 K1 H22B 100.3(8) . 4_676 ?
O3 K1 H22F 110.4(7) . 4_676 ?
O6 K1 H22C 95.8(7) . 4_676 ?
O6 K1 H22B 65.5(8) . 4_676 ?
O6 K1 H22F 55.4(7) . 4_676 ?
O5 K1 O4 59.95(6) . . ?
O5 K1 O6 57.79(6) . . ?
O5 K1 H22C 89.0(3) . 4_676 ?
O5 K1 H22B 66.3(4) . 4_676 ?
O5 K1 H22F 62.5(3) . 4_676 ?
H22B K1 H22C 31.4 4_676 4_676 ?
C26 O2 K1 112.69(14) . . ?
C26 O2 C27 110.5(2) . . ?
C27 O2 K1 112.16(16) . . ?
C7 N2 Sc1 91.48(12) . . ?
C7 N2 C9 122.51(17) . . ?
C9 N2 Sc1 141.68(13) . . ?
C25 O1 K1 113.90(14) . . ?
C36 O1 K1 121.45(16) . . ?
C36 O1 C25 111.8(2) . . ?
C7 N3 Sc1 91.34(12) . . ?
C7 N3 C12 122.91(18) . . ?
C12 N3 Sc1 140.40(14) . . ?
C1 N1 Sc1 170.82(16) . . ?
C31 O4 K1 112.91(17) . . ?
C30 O4 K1 110.35(16) . . ?
C30 O4 C31 111.7(2) . . ?
C28 O3 K1 116.97(17) . . ?
C29 O3 K1 120.29(18) . . ?
C29 O3 C28 111.3(2) . . ?
C35 O6 K1 109.94(17) . . ?
C34 O6 K1 112.34(17) . . ?
C34 O6 C35 113.1(2) . . ?
C32 O5 K1 113.91(16) . . ?
C33 O5 K1 119.31(17) . . ?
C33 O5 C32 112.9(2) . . ?
N1 C1 C6 124.7(2) . . ?
N1 C1 C2 124.57(19) . . ?
C2 C1 C6 110.76(18) . . ?
N2 C7 Sc1 57.62(10) . . ?
N2 C7 N3 114.20(18) . . ?
N2 C7 C8 122.62(19) . . ?
N3 C7 Sc1 57.67(10) . . ?
N3 C7 C8 123.18(19) . . ?
C8 C7 Sc1 169.78(14) . . ?
F5 C6 C1 117.91(18) . . ?
F5 C6 C5 117.63(18) . . ?
C5 C6 C1 124.5(2) . . ?
F1 C2 C1 117.87(18) . . ?
F1 C2 C3 117.40(19) . . ?
C3 C2 C1 124.7(2) . . ?
N2 C9 H9 108.4 . . ?
N2 C9 C10 107.68(17) . . ?
N2 C9 C11 112.88(17) . . ?
C10 C9 H9 108.4 . . ?
C10 C9 C11 110.9(2) . . ?
C11 C9 H9 108.4 . . ?
F2 C3 C2 120.5(2) . . ?
F2 C3 C4 118.48(19) . . ?
C2 C3 C4 121.0(2) . . ?
N3 C12 H12 108.4 . . ?
N3 C12 C13 107.93(18) . . ?
N3 C12 C14 112.16(19) . . ?
C13 C12 H12 108.4 . . ?
C14 C12 H12 108.4 . . ?
C14 C12 C13 111.3(2) . . ?
F4 C5 C6 119.7(2) . . ?
F4 C5 C4 118.91(19) . . ?
C6 C5 C4 121.4(2) . . ?
F3 C4 C3 120.5(2) . . ?
F3 C4 C5 121.7(2) . . ?
C5 C4 C3 117.57(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17B C18B Sc1 73.8(6) . . ?
C17B C18B C23B 129.5(8) . . ?
C19B C18B Sc1 74.9(4) . . ?
C19B C18B C17B 107.5(9) . . ?
C19B C18B C23B 123.0(8) . . ?
C23B C18B Sc1 117.5(5) . . ?
C18B C17B Sc1 73.9(5) . . ?
C18B C17B C22B 122.3(8) . . ?
C16B C17B Sc1 74.0(5) . . ?
C16B C17B C18B 108.5(9) . . ?
C16B C17B C22B 129.2(7) . . ?
C22B C17B Sc1 118.4(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C25 H25A 109.8 . . ?
O1 C25 H25B 109.8 . . ?
O1 C25 C26 109.5(2) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
C16B C15B Sc1 73.0(4) . . ?
C16B C15B C20B 123.1(7) . . ?
C19B C15B Sc1 74.1(4) . . ?
C19B C15B C16B 108.0(7) . . ?
C19B C15B C20B 128.8(7) . . ?
C20B C15B Sc1 120.1(5) . . ?
C17B C16B Sc1 74.0(5) . . ?
C17B C16B C15B 107.9(8) . . ?
C17B C16B C21B 121.7(7) . . ?
C15B C16B Sc1 74.9(4) . . ?
C15B C16B C21B 130.1(7) . . ?
C21B C16B Sc1 122.2(4) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18B C19B Sc1 73.0(5) . . ?
C18B C19B C24B 129.4(8) . . ?
C15B C19B Sc1 74.0(4) . . ?
C15B C19B C18B 108.1(8) . . ?
C15B C19B C24B 122.4(8) . . ?
C24B C19B Sc1 121.5(5) . . ?
O2 C26 C25 109.5(2) . . ?
O2 C26 H26A 109.8 . . ?
O2 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C27 H27A 109.9 . . ?
O2 C27 H27B 109.9 . . ?
O2 C27 C28 108.9(2) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
O4 C31 H31A 109.7 . . ?
O4 C31 H31B 109.7 . . ?
O4 C31 C32 109.6(2) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
O1 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
O1 C36 C35 108.8(2) . . ?
H36A C36 H36B 108.3 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
O4 C30 H30A 110.0 . . ?
O4 C30 H30B 110.0 . . ?
O4 C30 C29 108.3(2) . . ?
H30A C30 H30B 108.4 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
O5 C32 C31 109.0(3) . . ?
O5 C32 H32A 109.9 . . ?
O5 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O6 C35 C36 107.9(2) . . ?
O6 C35 H35A 110.1 . . ?
O6 C35 H35B 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O3 C28 C27 109.4(2) . . ?
O3 C28 H28A 109.8 . . ?
O3 C28 H28B 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O6 C34 H34A 110.2 . . ?
O6 C34 H34B 110.2 . . ?
O6 C34 C33 107.6(2) . . ?
H34A C34 H34B 108.5 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
O5 C33 C34 109.6(3) . . ?
O5 C33 H33A 109.7 . . ?
O5 C33 H33B 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O3 C29 C30 109.4(3) . . ?
O3 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C15B C20B H20A 109.5 . . ?
C15B C20B H20C 109.5 . . ?
C15B C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20C C20B H20B 109.5 . . ?
C18B C23B H23A 109.5 . . ?
C18B C23B H23B 109.5 . . ?
C18B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C16B C21B H21A 109.5 . . ?
C16B C21B H21B 109.5 . . ?
C16B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
K1 C22B H22C 72.0 4_575 . ?
K1 C22B H22B 44.6 4_575 . ?
K1 C22B H22A 100.7 4_575 . ?
C17B C22B K1 146.6(5) . 4_575 ?
C17B C22B H22C 109.5 . . ?
C17B C22B H22B 109.5 . . ?
C17B C22B H22A 109.5 . . ?
H22C C22B H22B 109.5 . . ?
H22C C22B H22A 109.5 . . ?
H22B C22B H22A 109.5 . . ?
C19B C24B H24A 109.5 . . ?
C19B C24B H24B 109.5 . . ?
C19B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C15A C19A Sc1 73.9(4) . . ?
C15A C19A C18A 107.7(7) . . ?
C15A C19A C24A 127.6(7) . . ?
C18A C19A Sc1 73.2(4) . . ?
C18A C19A C24A 124.6(8) . . ?
C24A C19A Sc1 120.9(5) . . ?
C19A C15A Sc1 73.4(4) . . ?
C19A C15A C16A 108.2(7) . . ?
C19A C15A C20A 123.4(7) . . ?
C16A C15A Sc1 73.0(4) . . ?
C16A C15A C20A 128.3(7) . . ?
C20A C15A Sc1 121.3(5) . . ?
C15A C16A Sc1 73.9(4) . . ?
C15A C16A C21A 125.9(8) . . ?
C17A C16A Sc1 72.8(5) . . ?
C17A C16A C15A 107.9(8) . . ?
C17A C16A C21A 126.2(7) . . ?
C21A C16A Sc1 119.1(5) . . ?
C16A C17A Sc1 74.0(4) . . ?
C16A C17A C22A 125.7(7) . . ?
C18A C17A Sc1 74.0(5) . . ?
C18A C17A C16A 107.3(8) . . ?
C18A C17A C22A 126.9(7) . . ?
C22A C17A Sc1 118.9(5) . . ?
C19A C18A Sc1 73.8(4) . . ?
C19A C18A C23A 127.6(7) . . ?
C17A C18A Sc1 72.9(5) . . ?
C17A C18A C19A 108.8(8) . . ?
C17A C18A C23A 123.4(7) . . ?
C23A C18A Sc1 122.3(5) . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C16A C21A H21D 109.5 . . ?
C16A C21A H21E 109.5 . . ?
C16A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C15A C20A H20F 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
H20F C20A H20D 109.5 . . ?
H20F C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C23A H23D 109.5 . . ?
C18A C23A H23E 109.5 . . ?
C18A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
K1 C22A H22E 116.0 4_575 . ?
K1 C22A H22D 64.8 4_575 . ?
K1 C22A H22F 45.7 4_575 . ?
C17A C22A K1 133.4(5) . 4_575 ?
C17A C22A H22E 109.5 . . ?
C17A C22A H22D 109.5 . . ?
C17A C22A H22F 109.5 . . ?
H22E C22A H22D 109.5 . . ?
H22E C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?

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
Sc1 N2 C7 N3 -11.69(17) . . . . ?
Sc1 N2 C7 C8 167.88(17) . . . . ?
Sc1 N2 C9 C10 1.7(3) . . . . ?
Sc1 N2 C9 C11 124.5(2) . . . . ?
Sc1 N3 C7 N2 11.69(17) . . . . ?
Sc1 N3 C7 C8 -167.89(17) . . . . ?
Sc1 N3 C12 C13 -2.7(3) . . . . ?
Sc1 N3 C12 C14 -125.7(2) . . . . ?
Sc1 C18B C17B C16B -66.4(6) . . . . ?
Sc1 C18B C17B C22B 113.8(8) . . . . ?
Sc1 C18B C19B C15B 66.2(5) . . . . ?
Sc1 C18B C19B C24B -117.1(8) . . . . ?
Sc1 C17B C16B C15B -67.8(5) . . . . ?
Sc1 C17B C16B C21B 118.3(6) . . . . ?
Sc1 C17B C22B K1 -179.8(6) . . . 4_575 ?
Sc1 C15B C16B C17B 67.2(5) . . . . ?
Sc1 C15B C16B C21B -119.6(7) . . . . ?
Sc1 C15B C19B C18B -65.5(5) . . . . ?
Sc1 C15B C19B C24B 117.5(7) . . . . ?
Sc1 C19A C15A C16A 65.2(5) . . . . ?
Sc1 C19A C15A C20A -116.9(7) . . . . ?
Sc1 C19A C18A C17A -65.0(5) . . . . ?
Sc1 C19A C18A C23A 118.6(8) . . . . ?
Sc1 C15A C16A C17A 65.3(5) . . . . ?
Sc1 C15A C16A C21A -114.6(7) . . . . ?
Sc1 C16A C17A C18A 67.1(5) . . . . ?
Sc1 C16A C17A C22A -114.4(8) . . . . ?
Sc1 C17A C18A C19A 65.6(5) . . . . ?
Sc1 C17A C18A C23A -117.8(7) . . . . ?
Sc1 C17A C22A K1 -140.4(4) . . . 4_575 ?
K1 O2 C26 C25 51.8(2) . . . . ?
K1 O2 C27 C28 -58.2(3) . . . . ?
K1 O1 C25 C26 44.6(2) . . . . ?
K1 O1 C36 C35 -35.6(3) . . . . ?
K1 O4 C31 C32 -51.1(3) . . . . ?
K1 O4 C30 C29 60.6(3) . . . . ?
K1 O3 C28 C27 -35.5(3) . . . . ?
K1 O3 C29 C30 31.7(3) . . . . ?
K1 O6 C35 C36 -58.9(3) . . . . ?
K1 O6 C34 C33 59.0(3) . . . . ?
K1 O5 C32 C31 -48.9(3) . . . . ?
K1 O5 C33 C34 36.3(3) . . . . ?
F5 C6 C5 F4 0.4(3) . . . . ?
F5 C6 C5 C4 179.7(2) . . . . ?
F2 C3 C4 F3 -3.1(3) . . . . ?
F2 C3 C4 C5 -178.1(2) . . . . ?
F1 C2 C3 F2 -0.8(3) . . . . ?
F1 C2 C3 C4 179.6(2) . . . . ?
F4 C5 C4 F3 3.2(3) . . . . ?
F4 C5 C4 C3 178.1(2) . . . . ?
O2 C27 C28 O3 62.3(3) . . . . ?
O1 C25 C26 O2 -65.5(3) . . . . ?
O1 C36 C35 O6 63.1(3) . . . . ?
N1 C1 C6 F5 1.0(3) . . . . ?
N1 C1 C6 C5 -179.7(2) . . . . ?
N1 C1 C2 F1 -0.6(3) . . . . ?
N1 C1 C2 C3 -179.9(2) . . . . ?
O4 C31 C32 O5 68.3(3) . . . . ?
O4 C30 C29 O3 -61.7(3) . . . . ?
O6 C34 C33 O5 -63.3(3) . . . . ?
C1 C6 C5 F4 -178.90(19) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C2 C3 F2 178.5(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C7 N2 C9 C10 150.55(19) . . . . ?
C7 N2 C9 C11 -86.7(3) . . . . ?
C7 N3 C12 C13 -148.4(2) . . . . ?
C7 N3 C12 C14 88.6(3) . . . . ?
C6 C1 C2 F1 179.55(19) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C5 C4 F3 -176.1(2) . . . . ?
C6 C5 C4 C3 -1.3(3) . . . . ?
C2 C1 C6 F5 -179.20(18) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C3 C4 F3 176.5(2) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C9 N2 C7 Sc1 -161.3(2) . . . . ?
C9 N2 C7 N3 -172.97(17) . . . . ?
C9 N2 C7 C8 6.6(3) . . . . ?
C12 N3 C7 Sc1 158.9(2) . . . . ?
C12 N3 C7 N2 170.63(18) . . . . ?
C12 N3 C7 C8 -8.9(3) . . . . ?
C18B C17B C16B Sc1 66.4(6) . . . . ?
C18B C17B C16B C15B -1.4(9) . . . . ?
C18B C17B C16B C21B -175.4(7) . . . . ?
C18B C17B C22B K1 92.1(10) . . . 4_575 ?
C17B C18B C19B Sc1 -67.1(6) . . . . ?
C17B C18B C19B C15B -0.9(8) . . . . ?
C17B C18B C19B C24B 175.8(8) . . . . ?
C25 O1 C36 C35 -174.7(2) . . . . ?
C16B C17B C22B K1 -87.7(13) . . . 4_575 ?
C16B C15B C19B Sc1 65.6(5) . . . . ?
C16B C15B C19B C18B 0.1(8) . . . . ?
C16B C15B C19B C24B -176.9(7) . . . . ?
C19B C18B C17B Sc1 67.9(5) . . . . ?
C19B C18B C17B C16B 1.4(9) . . . . ?
C19B C18B C17B C22B -178.3(7) . . . . ?
C19B C15B C16B Sc1 -66.4(5) . . . . ?
C19B C15B C16B C17B 0.8(8) . . . . ?
C19B C15B C16B C21B 174.1(7) . . . . ?
C26 O2 C27 C28 175.2(2) . . . . ?
C27 O2 C26 C25 178.1(2) . . . . ?
C31 O4 C30 C29 -172.9(2) . . . . ?
C36 O1 C25 C26 -173.0(2) . . . . ?
C30 O4 C31 C32 -176.2(2) . . . . ?
C32 O5 C33 C34 174.2(2) . . . . ?
C35 O6 C34 C33 -175.8(3) . . . . ?
C28 O3 C29 C30 174.0(3) . . . . ?
C34 O6 C35 C36 174.6(3) . . . . ?
C33 O5 C32 C31 170.9(2) . . . . ?
C29 O3 C28 C27 -179.2(3) . . . . ?
C20B C15B C16B Sc1 115.2(6) . . . . ?
C20B C15B C16B C17B -177.6(7) . . . . ?
C20B C15B C16B C21B -4.3(11) . . . . ?
C20B C15B C19B Sc1 -116.1(7) . . . . ?
C20B C15B C19B C18B 178.4(7) . . . . ?
C20B C15B C19B C24B 1.4(12) . . . . ?
C23B C18B C17B Sc1 -112.5(9) . . . . ?
C23B C18B C17B C16B -179.0(8) . . . . ?
C23B C18B C17B C22B 1.3(14) . . . . ?
C23B C18B C19B Sc1 113.3(7) . . . . ?
C23B C18B C19B C15B 179.4(7) . . . . ?
C23B C18B C19B C24B -3.9(13) . . . . ?
C22B C17B C16B Sc1 -113.9(9) . . . . ?
C22B C17B C16B C15B 178.4(8) . . . . ?
C22B C17B C16B C21B 4.4(13) . . . . ?
C19A C15A C16A Sc1 -65.5(5) . . . . ?
C19A C15A C16A C17A -0.1(8) . . . . ?
C19A C15A C16A C21A 179.9(7) . . . . ?
C15A C19A C18A Sc1 66.5(5) . . . . ?
C15A C19A C18A C17A 1.5(8) . . . . ?
C15A C19A C18A C23A -175.0(8) . . . . ?
C15A C16A C17A Sc1 -66.1(5) . . . . ?
C15A C16A C17A C18A 1.0(8) . . . . ?
C15A C16A C17A C22A 179.5(7) . . . . ?
C16A C17A C18A Sc1 -67.1(5) . . . . ?
C16A C17A C18A C19A -1.5(8) . . . . ?
C16A C17A C18A C23A 175.1(7) . . . . ?
C16A C17A C22A K1 -49.8(11) . . . 4_575 ?
C18A C19A C15A Sc1 -66.0(5) . . . . ?
C18A C19A C15A C16A -0.8(8) . . . . ?
C18A C19A C15A C20A 177.1(6) . . . . ?
C18A C17A C22A K1 128.3(7) . . . 4_575 ?
C24A C19A C15A Sc1 116.9(7) . . . . ?
C24A C19A C15A C16A -177.9(7) . . . . ?
C24A C19A C15A C20A 0.0(12) . . . . ?
C24A C19A C18A Sc1 -116.3(7) . . . . ?
C24A C19A C18A C17A 178.6(7) . . . . ?
C24A C19A C18A C23A 2.2(12) . . . . ?
C21A C16A C17A Sc1 113.8(7) . . . . ?
C21A C16A C17A C18A -179.1(7) . . . . ?
C21A C16A C17A C22A -0.6(12) . . . . ?
C20A C15A C16A Sc1 116.8(7) . . . . ?
C20A C15A C16A C17A -177.9(7) . . . . ?
C20A C15A C16A C21A 2.2(11) . . . . ?
C22A C17A C18A Sc1 114.5(8) . . . . ?
C22A C17A C18A C19A -180.0(7) . . . . ?
C22A C17A C18A C23A -3.4(12) . . . . ?

_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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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_exp_10616
_database_code_depnum_ccdc_archive 'CCDC 2385562'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H49 N3 O6 Sc W, C4 H8 O, C18 H36 K N2 O6'
_chemical_formula_sum            'C58 H93 K N5 O13 Sc W'
_chemical_formula_weight         1336.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H N O K W'
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'
K K 0.2009 0.2494 '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'
W W -0.8490 6.8722 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5513(7)
_cell_length_b                   18.8698(6)
_cell_length_c                   20.5874(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.089(4)
_cell_angle_gamma                90
_cell_volume                     6579.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23964
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      2.1710
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.1
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61204
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -29.00   0.50    7.35    --   -9.60 -57.00-150.00  134
  2  ω    -86.00  33.00   0.50    7.35    --   -9.60 -82.00   0.00  238
  3  ω     14.00  45.00   0.50    7.35    --   -9.60  57.00 120.00   62
  4  ω    -21.00  80.00   0.50    7.35    --    9.60  57.00-180.00  202
  5  ω     34.00  59.00   0.50    7.35    --    9.60  57.00  30.00   50
;
_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      0.0063715000
_diffrn_orient_matrix_UB_12      -0.0160045000
_diffrn_orient_matrix_UB_13      0.0330595000
_diffrn_orient_matrix_UB_21      -0.0062763000
_diffrn_orient_matrix_UB_22      -0.0339050000
_diffrn_orient_matrix_UB_23      -0.0162514000
_diffrn_orient_matrix_UB_31      0.0409426000
_diffrn_orient_matrix_UB_32      -0.0026807000
_diffrn_orient_matrix_UB_33      0.0081514000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                11371
_reflns_number_total             15017
_reflns_odcompleteness_completeness 99.52
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         15017
_refine_ls_number_restraints     499
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.056
_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)+(0.0707P)²+16.3007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O13-C58A = C57A-C58A = C57A-C56 = C56-C55A = O13-C55A
 1.5 with sigma of 0.02
 O9B-C45 = C46-C45 = O10-C46 = O10-C47 = C48B-C47 = N5B-C48B = N5B-C42 = N5B-
 C54B = C54B-C53B = O12B-C53B = O12B-C52B = C52B-C51B = O11B-C50B = O11B-C51B =
 C49B-C50B = N4B-C49B = N4B-C43B = C44B-C43B = O9B-C44B = C41B-C42 = O8B-C41B =
 O8B-C40 = C39B-C40 = O7B-C39B = O7B-C38B = C37B-C38B = N4B-C37B
 1.5 with sigma of 0.02
 N5A-C48A = N5A-C54A = N5A-C42A = C42A-C42 = O8A-C42 = O8A-C40A = C40-C40A =
 O7A-C40 = O7A-C38A = C38A-C37A = N4A-C37A = C44A-C43A = O9A-C44A = O9A-C45 =
 C46-C45 = O10-C46 = O10-C47 = C47-C48A = C53A-C54A = O12A-C53A = O12A-C52A =
 C52A-C51A = O11A-C51A = O11A-C50A = C50A-C49A = N4A-C49A = N4A-C43A
 1.5 with sigma of 0.02
 O13-C55B = O13-C58B = C58B-C57B = C56-C57B = C55B-C56
 1.5 with sigma of 0.02
 N5A-C48A = N5A-C54A = N5A-C42A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20B \\sim C21B \\sim C19: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
O6 \\sim O5 \\sim O2 \\sim O3 \\sim O4: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
C8 \\sim C10 \\sim C9: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C12 \\sim C11 \\sim C13: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C54A \\sim C54B \\sim C53B: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Uanis(C20B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C34B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C35B) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C31B)
\\sim Ueq, Uanis(C30B) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C54A) \\sim Ueq, Uanis(C54B) \\sim Ueq, Uanis(C53B) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C48B) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57B) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(N5B) \\sim Ueq,
Uanis(N4B) \\sim Ueq, Uanis(O9A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C53A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C54A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C58A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C54A) \\sim Ueq, Uanis(C51B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C55B) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57A) \\sim Ueq, Uanis(C44B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C57A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C31B)
\\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C49B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C20A) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C33B) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C21A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H56C)=Sof(H56D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C58B)=Sof(H58C)=
 Sof(H58D)=Sof(C57B)=Sof(H57C)=Sof(H57D)=1-FVAR(1)
 Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H56A)=Sof(H56B)=Sof(C58A)=Sof(H58A)=
 Sof(H58B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=FVAR(1)
 Sof(K1A)=Sof(H47C)=Sof(H47D)=Sof(H45C)=Sof(H45D)=Sof(H40C)=Sof(H40D)=Sof(O7A)=
 Sof(O8A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C49A)=Sof(H49C)=
 Sof(H49D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(N4A)=Sof(C40A)=Sof(H40E)=Sof(H40F)=
 Sof(C42A)=Sof(H42E)=Sof(H42F)=Sof(O11A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(O9A)=Sof(C51A)=
 Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(O12A)=Sof(C54A)=
 Sof(H54C)=Sof(H54D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C48A)=Sof(H48A)=
 Sof(H48B)=Sof(N5A)=1-FVAR(2)
 Sof(O9B)=Sof(O12B)=Sof(O11B)=Sof(N4B)=Sof(N5B)=Sof(C52B)=Sof(H52A)=Sof(H52B)=
 Sof(H47A)=Sof(H47B)=Sof(H45A)=Sof(H45B)=Sof(C51B)=Sof(H51A)=Sof(H51B)=
 Sof(C53B)=Sof(H53A)=Sof(H53B)=Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(O7B)=Sof(C49B)=
 Sof(H49A)=Sof(H49B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(C44B)=Sof(H44A)=
 Sof(H44B)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H40A)=Sof(H40B)=Sof(O8B)=Sof(H42A)=
 Sof(H42B)=Sof(C37B)=Sof(H37A)=Sof(H37B)=Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(K1B)=
 Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(C48B)=
 Sof(H48C)=Sof(H48D)=FVAR(2)
 Sof(H19A)=Sof(C28A)=Sof(C27A)=Sof(C31A)=Sof(C30A)=Sof(C29A)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(3)
 Sof(C28B)=Sof(C29B)=Sof(C27B)=Sof(H19)=Sof(C33B)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C30B)=Sof(C36B)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C31B)=Sof(C32B)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C35B)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C19(H19), C19(H19A), C16(H16), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C55A(H55A,H55B), C56(H56A,H56B), C56(H56C,H56D), C55B(H55C,H55D), C58A(H58A,
 H58B), C57A(H57A,H57B), C58B(H58C,H58D), C57B(H57C,H57D), C52B(H52A,H52B),
 C46(H46A,H46B), C47(H47C,H47D), C47(H47A,H47B), C45(H45A,H45B), C45(H45C,H45D),
  C51B(H51A,H51B), C53B(H53A,H53B), C54B(H54A,H54B), C49B(H49A,H49B), C50B(H50A,
 H50B), C44B(H44A,H44B), C43B(H43A,H43B), C40(H40A,H40B), C40(H40C,H40D),
 C42(H42A,H42B), C42(H42C,H42D), C37B(H37A,H37B), C38B(H38A,H38B), C43A(H43C,
 H43D), C49A(H49C,H49D), C37A(H37C,H37D), C39B(H39A,H39B), C40A(H40E,H40F),
 C42A(H42E,H42F), C38A(H38C,H38D), C50A(H50C,H50D), C44A(H44C,H44D), C41B(H41A,
 H41B), C51A(H51C,H51D), C52A(H52C,H52D), C54A(H54C,H54D), C53A(H53C,H53D),
 C48A(H48A,H48B), C48B(H48C,H48D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5)
5.d Cp* refined as free rotating group:
 C28A(C27A,C31A,C30A,C29A,C33A,C32A,C36A,C35A,C34A)
5.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C33B(H33A,H33B,H33C), C12(H12A,H12B,H12C), C34B(H34A,
 H34B,H34C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C36B(H36A,H36B,H36C), C18(H18A,H18B,H18C), C32B(H32A,H32B,H32C), C21B(H21A,
 H21B,H21C), C17(H17A,H17B,H17C), C35B(H35A,H35B,H35C), C20B(H20A,H20B,H20C),
 C33A(H33D,H33E,H33F), C32A(H32D,H32E,H32F), C36A(H36D,H36E,H36F), C35A(H35D,
 H35E,H35F), C34A(H34D,H34E,H34F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
W1 W 0.22650(2) 0.80650(2) 0.11044(2) 0.04985(9) Uani 1 1 d . . . . .
Sc1 Sc 0.30619(5) 0.69813(6) -0.06297(5) 0.0504(2) Uani 1 1 d . . . . .
O1 O 0.27547(18) 0.77896(19) -0.01217(17) 0.0487(7) Uani 1 1 d . . . . .
N1 N 0.2609(2) 0.6711(2) 0.0200(2) 0.0458(9) Uani 1 1 d . . . . .
N2 N 0.2066(3) 0.7158(3) -0.1650(2) 0.0614(12) Uani 1 1 d . . . . .
O6 O 0.1838(3) 0.9136(3) 0.2058(3) 0.0850(13) Uani 1 1 d . U . . .
O5 O 0.1709(3) 0.6830(3) 0.1840(3) 0.0834(13) Uani 1 1 d . U . . .
N3 N 0.2524(3) 0.6065(3) -0.1348(3) 0.0653(12) Uani 1 1 d . . . . .
C1 C 0.2563(2) 0.7400(3) 0.0318(2) 0.0436(10) Uani 1 1 d . . . . .
O2 O 0.3990(4) 0.8054(3) 0.2331(3) 0.0983(16) Uani 1 1 d . U . . .
C28B C 0.4116(7) 0.7812(6) -0.0517(6) 0.058(3) Uani 0.659(12) 1 d . U P A 1
O4 O 0.0565(3) 0.8328(3) -0.0104(3) 0.1007(16) Uani 1 1 d . U . . .
C26 C 0.2002(4) 0.8733(3) 0.1709(3) 0.0625(14) Uani 1 1 d . . . . .
C7 C 0.1529(4) 0.6041(3) 0.0321(3) 0.0632(14) Uani 1 1 d . . . . .
O3 O 0.2887(3) 0.9329(3) 0.0463(3) 0.0942(15) Uani 1 1 d . U . . .
C11 C 0.0916(3) 0.6383(4) -0.0330(4) 0.0750(17) Uani 1 1 d . U . . .
H11 H 0.115501 0.681148 -0.044818 0.090 Uiso 1 1 calc R U . . .
C2 C 0.2343(3) 0.6191(3) 0.0560(3) 0.0516(11) Uani 1 1 d . . . . .
C14 C 0.1952(4) 0.6474(4) -0.1790(3) 0.0666(15) Uani 1 1 d . . . . .
C29B C 0.4414(5) 0.7396(6) 0.0089(4) 0.054(2) Uani 0.659(12) 1 d . U P A 1
C22 C 0.3372(3) 0.8019(3) 0.1884(3) 0.0635(15) Uani 1 1 d . . . . .
C3 C 0.2891(4) 0.5807(3) 0.1134(3) 0.0624(14) Uani 1 1 d . . . . .
C4 C 0.2614(5) 0.5322(4) 0.1493(4) 0.0829(19) Uani 1 1 d . U . . .
H4 H 0.298024 0.508259 0.189987 0.100 Uiso 1 1 calc R U . . .
C24 C 0.1179(3) 0.8196(3) 0.0332(3) 0.0687(17) Uani 1 1 d . . . . .
C15 C 0.1222(5) 0.6186(4) -0.2401(3) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.120055 0.567003 -0.235546 0.140 Uiso 1 1 calc R U . . .
H15B H 0.124923 0.630178 -0.285462 0.140 Uiso 1 1 calc R U . . .
H15C H 0.074810 0.639969 -0.238605 0.140 Uiso 1 1 calc R U . . .
C23 C 0.2662(4) 0.8869(3) 0.0689(3) 0.0660(15) Uani 1 1 d . . . . .
C27B C 0.4035(6) 0.7356(6) -0.1103(5) 0.060(2) Uani 0.659(12) 1 d . U P A 1
C25 C 0.1907(3) 0.7248(3) 0.1545(3) 0.0597(13) Uani 1 1 d . . . . .
C19 C 0.1451(4) 0.7684(4) -0.2030(4) 0.0810(18) Uani 1 1 d . U . . .
H19 H 0.106543 0.747582 -0.248658 0.097 Uiso 0.659(12) 1 calc R U P A 1
H19A H 0.089608 0.751118 -0.218230 0.097 Uiso 0.341(12) 1 calc R U P A 2
C33B C 0.3905(9) 0.8628(8) -0.0598(7) 0.070(3) Uani 0.659(12) 1 d . U P A 1
H33A H 0.376689 0.877507 -0.109069 0.104 Uiso 0.659(12) 1 calc R U P A 1
H33B H 0.436175 0.890158 -0.027916 0.104 Uiso 0.659(12) 1 calc R U P A 1
H33C H 0.345596 0.871359 -0.047317 0.104 Uiso 0.659(12) 1 calc R U P A 1
C12 C 0.0674(5) 0.5876(4) -0.0950(4) 0.096(2) Uani 1 1 d . U . . .
H12A H 0.029908 0.611086 -0.137944 0.144 Uiso 1 1 calc R U . . .
H12B H 0.042310 0.545783 -0.084846 0.144 Uiso 1 1 calc R U . . .
H12C H 0.114132 0.572962 -0.102377 0.144 Uiso 1 1 calc R U . . .
C16 C 0.2480(5) 0.5295(4) -0.1359(4) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.192995 0.516137 -0.143431 0.103 Uiso 1 1 calc R U . . .
C6 C 0.1292(5) 0.5534(4) 0.0696(4) 0.088(2) Uani 1 1 d . U . . .
H6 H 0.074595 0.543160 0.054372 0.105 Uiso 1 1 calc R U . . .
C8 C 0.3770(4) 0.5912(4) 0.1386(3) 0.0789(19) Uani 1 1 d . U . . .
H8 H 0.386771 0.623784 0.104726 0.095 Uiso 1 1 calc R U . . .
C34B C 0.4629(7) 0.7665(7) 0.0837(6) 0.074(3) Uani 0.659(12) 1 d . U P A 1
H34A H 0.452332 0.817480 0.082347 0.110 Uiso 0.659(12) 1 calc R U P A 1
H34B H 0.519091 0.757775 0.112541 0.110 Uiso 0.659(12) 1 calc R U P A 1
H34C H 0.431256 0.741660 0.104801 0.110 Uiso 0.659(12) 1 calc R U P A 1
C10 C 0.4179(5) 0.5194(4) 0.1395(5) 0.101(2) Uani 1 1 d . U . . .
H10A H 0.402908 0.484924 0.167421 0.152 Uiso 1 1 calc R U . . .
H10B H 0.475320 0.525838 0.161069 0.152 Uiso 1 1 calc R U . . .
H10C H 0.401333 0.502015 0.090714 0.152 Uiso 1 1 calc R U . . .
C9 C 0.4123(5) 0.6234(5) 0.2112(4) 0.113(3) Uani 1 1 d . U . . .
H9A H 0.469041 0.630709 0.225344 0.170 Uiso 1 1 calc R U . . .
H9B H 0.404264 0.591514 0.245251 0.170 Uiso 1 1 calc R U . . .
H9C H 0.386894 0.669018 0.210720 0.170 Uiso 1 1 calc R U . . .
C13 C 0.0173(4) 0.6613(5) -0.0232(5) 0.104(2) Uani 1 1 d . U . . .
H13A H -0.011846 0.619278 -0.019535 0.156 Uiso 1 1 calc R U . . .
H13B H -0.016392 0.689785 -0.064244 0.156 Uiso 1 1 calc R U . . .
H13C H 0.032537 0.689638 0.020253 0.156 Uiso 1 1 calc R U . . .
C5 C 0.1826(5) 0.5187(4) 0.1271(4) 0.093(2) Uani 1 1 d . U . . .
H5 H 0.165070 0.485103 0.151820 0.111 Uiso 1 1 calc R U . . .
C30B C 0.4522(5) 0.6710(6) -0.0106(5) 0.061(2) Uani 0.659(12) 1 d . U P A 1
C36B C 0.4415(8) 0.6053(9) -0.1231(7) 0.095(4) Uani 0.659(12) 1 d . U P A 1
H36A H 0.439871 0.560909 -0.099129 0.143 Uiso 0.659(12) 1 calc R U P A 1
H36B H 0.493078 0.610026 -0.125387 0.143 Uiso 0.659(12) 1 calc R U P A 1
H36C H 0.399847 0.605037 -0.171491 0.143 Uiso 0.659(12) 1 calc R U P A 1
C18 C 0.2655(7) 0.4943(5) -0.1947(5) 0.129(4) Uani 1 1 d . . . . .
H18A H 0.233205 0.516444 -0.240526 0.193 Uiso 1 1 calc R U . . .
H18B H 0.253007 0.443719 -0.196720 0.193 Uiso 1 1 calc R U . . .
H18C H 0.321530 0.500320 -0.184697 0.193 Uiso 1 1 calc R U . . .
C31B C 0.4287(6) 0.6680(6) -0.0815(5) 0.063(2) Uani 0.659(12) 1 d . U P A 1
C32B C 0.3796(8) 0.7558(9) -0.1886(6) 0.087(4) Uani 0.659(12) 1 d . . P A 1
H32A H 0.334283 0.727079 -0.218784 0.130 Uiso 0.659(12) 1 calc R U P A 1
H32B H 0.423994 0.747231 -0.201760 0.130 Uiso 0.659(12) 1 calc R U P A 1
H32C H 0.365209 0.806112 -0.195248 0.130 Uiso 0.659(12) 1 calc R U P A 1
C21B C 0.1004(7) 0.7903(7) -0.1547(6) 0.097(4) Uani 0.659(12) 1 d . U P A 1
H21A H 0.078085 0.747925 -0.142357 0.146 Uiso 0.659(12) 1 calc R U P A 1
H21B H 0.057827 0.823577 -0.180739 0.146 Uiso 0.659(12) 1 calc R U P A 1
H21C H 0.137738 0.812897 -0.111032 0.146 Uiso 0.659(12) 1 calc R U P A 1
C17 C 0.3036(5) 0.5015(5) -0.0632(5) 0.103(2) Uani 1 1 d . U . . .
H17A H 0.356208 0.521988 -0.049973 0.154 Uiso 1 1 calc R U . . .
H17B H 0.306796 0.449775 -0.065086 0.154 Uiso 1 1 calc R U . . .
H17C H 0.283379 0.514804 -0.027668 0.154 Uiso 1 1 calc R U . . .
C35B C 0.4988(8) 0.6121(9) 0.0420(7) 0.095(4) Uani 0.659(12) 1 d . U P A 1
H35A H 0.511363 0.627688 0.090865 0.143 Uiso 0.659(12) 1 calc R U P A 1
H35B H 0.547880 0.602280 0.036488 0.143 Uiso 0.659(12) 1 calc R U P A 1
H35C H 0.466711 0.568919 0.032113 0.143 Uiso 0.659(12) 1 calc R U P A 1
C20B C 0.1787(8) 0.8325(8) -0.2177(8) 0.101(4) Uani 0.659(12) 1 d . U P A 1
H20A H 0.211501 0.855902 -0.172775 0.152 Uiso 0.659(12) 1 calc R U P A 1
H20B H 0.136167 0.864525 -0.246738 0.152 Uiso 0.659(12) 1 calc R U P A 1
H20C H 0.211299 0.820502 -0.243487 0.152 Uiso 0.659(12) 1 calc R U P A 1
C55A C 0.4463(10) 1.1039(7) 0.2107(10) 0.074(5) Uani 0.487(15) 1 d D . P B 1
H55A H 0.416435 1.137320 0.172005 0.089 Uiso 0.487(15) 1 calc R U P B 1
H55B H 0.479226 1.131081 0.253763 0.089 Uiso 0.487(15) 1 calc R U P B 1
O13 O 0.4951(7) 1.0550(6) 0.1890(7) 0.229(5) Uani 1 1 d D U . . .
C56 C 0.3915(9) 1.0539(8) 0.2258(8) 0.192(6) Uani 1 1 d D U . . .
H56A H 0.404228 1.054885 0.277377 0.230 Uiso 0.487(15) 1 calc R U P B 1
H56B H 0.336585 1.070840 0.200324 0.230 Uiso 0.487(15) 1 calc R U P B 1
H56C H 0.345483 1.026379 0.224358 0.230 Uiso 0.513(15) 1 calc R U P B 2
H56D H 0.412223 1.082565 0.269888 0.230 Uiso 0.513(15) 1 calc R U P B 2
C55B C 0.4565(11) 1.0036(9) 0.2232(11) 0.114(6) Uani 0.513(15) 1 d D U P B 2
H55C H 0.493604 0.988327 0.271242 0.137 Uiso 0.513(15) 1 calc R U P B 2
H55D H 0.433832 0.961461 0.193005 0.137 Uiso 0.513(15) 1 calc R U P B 2
C58A C 0.4428(11) 0.9939(10) 0.1624(11) 0.114(7) Uani 0.487(15) 1 d D U P B 1
H58A H 0.474097 0.950341 0.166563 0.137 Uiso 0.487(15) 1 calc R U P B 1
H58B H 0.407091 1.000857 0.111717 0.137 Uiso 0.487(15) 1 calc R U P B 1
C57A C 0.3961(15) 0.9876(11) 0.2064(13) 0.136(8) Uani 0.487(15) 1 d D U P B 1
H57A H 0.342913 0.967894 0.178223 0.163 Uiso 0.487(15) 1 calc R U P B 1
H57B H 0.423415 0.957004 0.248451 0.163 Uiso 0.487(15) 1 calc R U P B 1
C58B C 0.4492(8) 1.1169(7) 0.1797(11) 0.079(6) Uani 0.513(15) 1 d D . P B 2
H58C H 0.449846 1.144836 0.139241 0.095 Uiso 0.513(15) 1 calc R U P B 2
H58D H 0.471527 1.146633 0.223080 0.095 Uiso 0.513(15) 1 calc R U P B 2
C57B C 0.3702(9) 1.0973(10) 0.1663(9) 0.109(6) Uani 0.513(15) 1 d D U P B 2
H57C H 0.337434 1.138114 0.167966 0.130 Uiso 0.513(15) 1 calc R U P B 2
H57D H 0.343730 1.071029 0.121110 0.130 Uiso 0.513(15) 1 calc R U P B 2
K1A K 0.1765(9) 1.1798(11) -0.0229(7) 0.046(2) Uani 0.430(6) 1 d . . P C 2
O9B O 0.3345(5) 1.2066(7) -0.0012(9) 0.085(5) Uani 0.570(6) 1 d D . P C 1
O12B O 0.0560(5) 1.2047(6) -0.1603(5) 0.079(3) Uani 0.570(6) 1 d D . P C 1
O11B O 0.1199(6) 1.3206(5) -0.0749(5) 0.075(3) Uani 0.570(6) 1 d D . P C 1
O10 O 0.2632(4) 1.0906(3) -0.0773(4) 0.1177(19) Uani 1 1 d D U . . .
N4B N 0.2652(5) 1.3141(5) 0.0550(5) 0.061(2) Uani 0.570(6) 1 d D U P C 1
N5B N 0.0975(6) 1.0548(6) -0.1066(6) 0.080(3) Uani 0.570(6) 1 d D U P C 1
C52B C 0.0103(8) 1.2637(7) -0.1697(7) 0.091(5) Uani 0.570(6) 1 d D . P C 1
H52A H -0.021596 1.260211 -0.141199 0.109 Uiso 0.570(6) 1 calc R U P C 1
H52B H -0.025945 1.269166 -0.220399 0.109 Uiso 0.570(6) 1 calc R U P C 1
C46 C 0.3361(6) 1.1188(6) -0.0752(6) 0.134(4) Uani 1 1 d D U . . .
H46A H 0.324532 1.152817 -0.114763 0.160 Uiso 1 1 calc R U . . .
H46B H 0.367964 1.079715 -0.081996 0.160 Uiso 1 1 calc R U . . .
C47 C 0.2189(7) 1.0423(6) -0.1329(6) 0.143(4) Uani 1 1 d D U . . .
H47C H 0.241493 0.994816 -0.116018 0.172 Uiso 0.430(6) 1 calc R U P C 2
H47D H 0.232435 1.053853 -0.173489 0.172 Uiso 0.430(6) 1 calc R U P C 2
H47A H 0.254665 1.006362 -0.138771 0.172 Uiso 0.570(6) 1 calc R U P C 1
H47B H 0.193125 1.068264 -0.178407 0.172 Uiso 0.570(6) 1 calc R U P C 1
C45 C 0.3812(6) 1.1540(6) -0.0086(6) 0.133(3) Uani 1 1 d D U . . .
H45A H 0.395688 1.120053 0.031413 0.159 Uiso 0.570(6) 1 calc R U P C 1
H45B H 0.430177 1.174279 -0.009019 0.159 Uiso 0.570(6) 1 calc R U P C 1
H45C H 0.432360 1.168553 -0.008732 0.159 Uiso 0.430(6) 1 calc R U P C 2
H45D H 0.392639 1.119009 0.030194 0.159 Uiso 0.430(6) 1 calc R U P C 2
C51B C 0.0638(10) 1.3233(9) -0.1462(8) 0.106(5) Uani 0.570(6) 1 d D U P C 1
H51A H 0.092472 1.326996 -0.177463 0.127 Uiso 0.570(6) 1 calc R U P C 1
H51B H 0.032200 1.367093 -0.152703 0.127 Uiso 0.570(6) 1 calc R U P C 1
C53B C 0.0009(11) 1.1398(9) -0.1828(11) 0.116(4) Uani 0.570(6) 1 d D U P C 1
H53A H -0.027865 1.136048 -0.151602 0.140 Uiso 0.570(6) 1 calc R U P C 1
H53B H -0.038605 1.146477 -0.232215 0.140 Uiso 0.570(6) 1 calc R U P C 1
C54B C 0.0444(11) 1.0738(10) -0.1784(9) 0.125(4) Uani 0.570(6) 1 d D U P C 1
H54A H 0.006057 1.034799 -0.198961 0.150 Uiso 0.570(6) 1 calc R U P C 1
H54B H 0.075277 1.078757 -0.207643 0.150 Uiso 0.570(6) 1 calc R U P C 1
O7B O 0.2015(4) 1.2046(5) 0.1165(4) 0.062(2) Uani 0.570(6) 1 d D . P C 1
C49B C 0.2238(11) 1.3795(10) 0.0251(9) 0.119(8) Uani 0.570(6) 1 d D U P C 1
H49A H 0.192559 1.393165 0.052303 0.143 Uiso 0.570(6) 1 calc R U P C 1
H49B H 0.263597 1.417145 0.032545 0.143 Uiso 0.570(6) 1 calc R U P C 1
C50B C 0.1714(9) 1.3781(6) -0.0497(7) 0.090(4) Uani 0.570(6) 1 d D . P C 1
H50A H 0.139119 1.421897 -0.060527 0.108 Uiso 0.570(6) 1 calc R U P C 1
H50B H 0.204263 1.380252 -0.077314 0.108 Uiso 0.570(6) 1 calc R U P C 1
C44B C 0.3838(9) 1.2582(8) 0.0498(9) 0.097(5) Uani 0.570(6) 1 d D U P C 1
H44A H 0.429906 1.269697 0.039124 0.117 Uiso 0.570(6) 1 calc R U P C 1
H44B H 0.403689 1.237753 0.098297 0.117 Uiso 0.570(6) 1 calc R U P C 1
C43B C 0.3397(8) 1.3227(8) 0.0474(10) 0.109(5) Uani 0.570(6) 1 d D . P C 1
H43A H 0.328369 1.346622 0.001436 0.130 Uiso 0.570(6) 1 calc R U P C 1
H43B H 0.374017 1.354666 0.085590 0.130 Uiso 0.570(6) 1 calc R U P C 1
C40 C 0.1432(4) 1.0936(4) 0.1173(3) 0.0799(19) Uani 1 1 d D . . . .
H40A H 0.104438 1.068008 0.130365 0.096 Uiso 0.570(6) 1 calc R U P C 1
H40B H 0.195620 1.071186 0.142295 0.096 Uiso 0.570(6) 1 calc R U P C 1
H40C H 0.157341 1.078311 0.167018 0.096 Uiso 0.430(6) 1 calc R U P C 2
H40D H 0.089284 1.113718 0.099352 0.096 Uiso 0.430(6) 1 calc R U P C 2
O8B O 0.1193(6) 1.0913(6) 0.0400(5) 0.087(3) Uani 0.570(6) 1 d D . P C 1
O7A O 0.1955(5) 1.1477(6) 0.1178(5) 0.067(3) Uani 0.430(6) 1 d D . P C 2
O8A O 0.1001(8) 1.0584(7) 0.0046(6) 0.062(3) Uani 0.430(6) 1 d D . P C 2
C42 C 0.0736(7) 1.0105(5) -0.0584(6) 0.138(4) Uani 1 1 d D . . . .
H42A H 0.015246 1.012243 -0.077399 0.166 Uiso 0.570(6) 1 calc R U P C 1
H42B H 0.087981 0.960952 -0.063544 0.166 Uiso 0.570(6) 1 calc R U P C 1
H42C H 0.121554 0.988688 -0.059643 0.166 Uiso 0.430(6) 1 calc R U P C 2
H42D H 0.042937 0.971768 -0.049334 0.166 Uiso 0.430(6) 1 calc R U P C 2
C37B C 0.2809(9) 1.3081(8) 0.1305(7) 0.089(4) Uani 0.570(6) 1 d D . P C 1
H37A H 0.329588 1.279835 0.154560 0.107 Uiso 0.570(6) 1 calc R U P C 1
H37B H 0.291139 1.356122 0.151781 0.107 Uiso 0.570(6) 1 calc R U P C 1
C38B C 0.2173(9) 1.2756(8) 0.1450(7) 0.084(4) Uani 0.570(6) 1 d D . P C 1
H38A H 0.232594 1.274115 0.197002 0.100 Uiso 0.570(6) 1 calc R U P C 1
H38B H 0.168921 1.304674 0.123273 0.100 Uiso 0.570(6) 1 calc R U P C 1
K1B K 0.1808(8) 1.1856(9) -0.0252(7) 0.058(3) Uani 0.570(6) 1 d . . P C 1
C43A C 0.3384(10) 1.2979(10) 0.0960(12) 0.092(5) Uani 0.430(6) 1 d D U P C 2
H43C H 0.331699 1.332295 0.057655 0.110 Uiso 0.430(6) 1 calc R U P C 2
H43D H 0.370998 1.321077 0.141792 0.110 Uiso 0.430(6) 1 calc R U P C 2
C49A C 0.2097(12) 1.3463(9) 0.0857(11) 0.107(7) Uani 0.430(6) 1 d D . P C 2
H49C H 0.240115 1.383654 0.119582 0.129 Uiso 0.430(6) 1 calc R U P C 2
H49D H 0.162954 1.334459 0.095306 0.129 Uiso 0.430(6) 1 calc R U P C 2
C37A C 0.2688(10) 1.2508(9) 0.1651(7) 0.070(4) Uani 0.430(6) 1 d D . P C 2
H37C H 0.315964 1.219826 0.182730 0.084 Uiso 0.430(6) 1 calc R U P C 2
H37D H 0.277353 1.289040 0.200379 0.084 Uiso 0.430(6) 1 calc R U P C 2
N4A N 0.2592(7) 1.2829(7) 0.0951(9) 0.088(5) Uani 0.430(6) 1 d D . P C 2
C39B C 0.1463(8) 1.1680(7) 0.1366(6) 0.088(4) Uani 0.570(6) 1 d D . P C 1
H39A H 0.093326 1.189434 0.112277 0.106 Uiso 0.570(6) 1 calc R U P C 1
H39B H 0.162446 1.172329 0.188568 0.106 Uiso 0.570(6) 1 calc R U P C 1
C40A C 0.1413(11) 1.0337(9) 0.0769(7) 0.089(5) Uani 0.430(6) 1 d D . P C 2
H40E H 0.112421 0.994348 0.087371 0.106 Uiso 0.430(6) 1 calc R U P C 2
H40F H 0.195352 1.017597 0.085790 0.106 Uiso 0.430(6) 1 calc R U P C 2
C42A C 0.0276(13) 1.0369(16) -0.1282(13) 0.162(10) Uani 0.430(6) 1 d D U P C 2
H42E H -0.016373 1.067603 -0.129705 0.195 Uiso 0.430(6) 1 calc R U P C 2
H42F H 0.007000 0.998536 -0.163863 0.195 Uiso 0.430(6) 1 calc R U P C 2
O11A O 0.1268(10) 1.3193(8) -0.0358(10) 0.111(6) Uani 0.430(6) 1 d D . P C 2
C38A C 0.1995(10) 1.2092(10) 0.1587(12) 0.091(6) Uani 0.430(6) 1 d D . P C 2
H38C H 0.203615 1.195473 0.206489 0.109 Uiso 0.430(6) 1 calc R U P C 2
H38D H 0.150960 1.237824 0.135202 0.109 Uiso 0.430(6) 1 calc R U P C 2
C50A C 0.1841(13) 1.3722(6) 0.0115(10) 0.085(6) Uani 0.430(6) 1 d D . P C 2
H50C H 0.230110 1.376617 -0.000990 0.102 Uiso 0.430(6) 1 calc R U P C 2
H50D H 0.158657 1.419235 0.006123 0.102 Uiso 0.430(6) 1 calc R U P C 2
C44A C 0.3810(8) 1.2379(11) 0.0873(12) 0.113(8) Uani 0.430(6) 1 d D . P C 2
H44C H 0.377150 1.197799 0.116755 0.136 Uiso 0.430(6) 1 calc R U P C 2
H44D H 0.437457 1.250015 0.102340 0.136 Uiso 0.430(6) 1 calc R U P C 2
O9A O 0.3447(15) 1.2176(13) 0.0091(14) 0.130(10) Uani 0.430(6) 1 d D U P C 2
C41B C 0.1017(13) 1.0243(9) 0.0131(8) 0.092(6) Uani 0.570(6) 1 d D . P C 1
H41A H 0.062330 1.005057 0.029569 0.110 Uiso 0.570(6) 1 calc R U P C 1
H41B H 0.150201 0.995635 0.036404 0.110 Uiso 0.570(6) 1 calc R U P C 1
C51A C 0.0816(13) 1.3433(11) -0.1063(11) 0.098(6) Uani 0.430(6) 1 d D U P C 2
H51C H 0.118188 1.354447 -0.128869 0.118 Uiso 0.430(6) 1 calc R U P C 2
H51D H 0.054939 1.387971 -0.103583 0.118 Uiso 0.430(6) 1 calc R U P C 2
C52A C 0.0219(14) 1.2942(11) -0.1523(13) 0.100(7) Uani 0.430(6) 1 d D U P C 2
H52C H -0.026203 1.299575 -0.143175 0.120 Uiso 0.430(6) 1 calc R U P C 2
H52D H 0.008031 1.308070 -0.202402 0.120 Uiso 0.430(6) 1 calc R U P C 2
O12A O 0.0441(13) 1.2210(11) -0.1443(11) 0.117(8) Uani 0.430(6) 1 d D U P C 2
C54A C 0.0422(14) 1.1153(13) -0.2049(11) 0.124(5) Uani 0.430(6) 1 d D U P C 2
H54C H 0.077073 1.138136 -0.224509 0.149 Uiso 0.430(6) 1 calc R U P C 2
H54D H 0.007685 1.081062 -0.240401 0.149 Uiso 0.430(6) 1 calc R U P C 2
C53A C -0.0061(12) 1.1693(11) -0.1892(12) 0.093(6) Uani 0.430(6) 1 d D U P C 2
H53C H -0.043050 1.191531 -0.233951 0.112 Uiso 0.430(6) 1 calc R U P C 2
H53D H -0.037390 1.146829 -0.165711 0.112 Uiso 0.430(6) 1 calc R U P C 2
C48A C 0.1343(10) 1.0330(13) -0.1629(13) 0.120(7) Uani 0.430(6) 1 d D U P C 2
H48A H 0.114124 1.040629 -0.214918 0.144 Uiso 0.430(6) 1 calc R U P C 2
H48B H 0.123007 0.983202 -0.155291 0.144 Uiso 0.430(6) 1 calc R U P C 2
C48B C 0.1586(9) 1.0071(8) -0.1150(10) 0.114(5) Uani 0.570(6) 1 d D U P C 1
H48C H 0.185740 0.980602 -0.070067 0.137 Uiso 0.570(6) 1 calc R U P C 1
H48D H 0.130713 0.971972 -0.152704 0.137 Uiso 0.570(6) 1 calc R U P C 1
N5A N 0.0913(11) 1.0774(10) -0.1362(10) 0.109(6) Uani 0.430(6) 1 d D U P C 2
C28A C 0.4041(5) 0.8050(5) -0.0625(4) 0.048(5) Uani 0.341(12) 1 d G . P A 2
C27A C 0.3982(5) 0.7594(6) -0.1193(4) 0.046(4) Uani 0.341(12) 1 d G U P A 2
C31A C 0.4327(5) 0.6934(6) -0.0898(4) 0.049(4) Uani 0.341(12) 1 d G U P A 2
C30A C 0.4600(5) 0.6981(5) -0.0147(4) 0.050(4) Uani 0.341(12) 1 d G U P A 2
C29A C 0.4423(5) 0.7670(5) 0.0022(4) 0.037(3) Uani 0.341(12) 1 d G U P A 2
C33A C 0.3749(9) 0.8805(6) -0.0695(7) 0.126(16) Uani 0.341(12) 1 d G . P A 2
H33D H 0.414039 0.912128 -0.074804 0.188 Uiso 0.341(12) 1 calc R U P A 2
H33E H 0.366982 0.893677 -0.026857 0.188 Uiso 0.341(12) 1 calc R U P A 2
H33F H 0.324799 0.884551 -0.111425 0.188 Uiso 0.341(12) 1 calc R U P A 2
C32A C 0.3617(9) 0.7780(9) -0.1974(4) 0.095(12) Uani 0.341(12) 1 d G U P A 2
H32D H 0.339911 0.826091 -0.203502 0.142 Uiso 0.341(12) 1 calc R U P A 2
H32E H 0.319289 0.744339 -0.222923 0.142 Uiso 0.341(12) 1 calc R U P A 2
H32F H 0.402069 0.775665 -0.216582 0.142 Uiso 0.341(12) 1 calc R U P A 2
C36A C 0.4393(9) 0.6294(7) -0.1310(6) 0.082(8) Uani 0.341(12) 1 d G U P A 2
H36D H 0.387403 0.618350 -0.168527 0.123 Uiso 0.341(12) 1 calc R U P A 2
H36E H 0.458294 0.588779 -0.098783 0.123 Uiso 0.341(12) 1 calc R U P A 2
H36F H 0.476618 0.639424 -0.152546 0.123 Uiso 0.341(12) 1 calc R U P A 2
C35A C 0.5006(9) 0.6399(7) 0.0379(6) 0.089(8) Uani 0.341(12) 1 d G U P A 2
H35D H 0.488410 0.644984 0.079752 0.133 Uiso 0.341(12) 1 calc R U P A 2
H35E H 0.557816 0.643364 0.052548 0.133 Uiso 0.341(12) 1 calc R U P A 2
H35F H 0.481973 0.593733 0.015677 0.133 Uiso 0.341(12) 1 calc R U P A 2
C34A C 0.4608(8) 0.7951(7) 0.0760(4) 0.052(4) Uani 0.341(12) 1 d G U P A 2
H34D H 0.508326 0.824662 0.091518 0.078 Uiso 0.341(12) 1 calc R U P A 2
H34E H 0.469777 0.755348 0.108974 0.078 Uiso 0.341(12) 1 calc R U P A 2
H34F H 0.416295 0.823570 0.075276 0.078 Uiso 0.341(12) 1 calc R U P A 2
C20A C 0.169(2) 0.7954(17) -0.2696(19) 0.130(11) Uani 0.341(12) 1 d . U P A 2
H20D H 0.218324 0.822155 -0.249952 0.196 Uiso 0.341(12) 1 calc R U P A 2
H20E H 0.126605 0.825835 -0.302082 0.196 Uiso 0.341(12) 1 calc R U P A 2
H20F H 0.175068 0.754088 -0.295594 0.196 Uiso 0.341(12) 1 calc R U P A 2
C21A C 0.162(2) 0.833(2) -0.166(2) 0.144(13) Uani 0.341(12) 1 d . U P A 2
H21D H 0.152655 0.827335 -0.122074 0.216 Uiso 0.341(12) 1 calc R U P A 2
H21E H 0.127107 0.869830 -0.195374 0.216 Uiso 0.341(12) 1 calc R U P A 2
H21F H 0.216935 0.845609 -0.152892 0.216 Uiso 0.341(12) 1 calc R U P A 2


_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
W1 C1 2.288(5) . ?
W1 C26 1.968(5) . ?
W1 C22 2.027(6) . ?
W1 C24 2.008(6) . ?
W1 C23 2.023(6) . ?
W1 C25 2.033(6) . ?
Sc1 O1 2.057(3) . ?
Sc1 N1 2.248(4) . ?
Sc1 N2 2.184(4) . ?
Sc1 N3 2.229(5) . ?
Sc1 C28B 2.443(12) . ?
Sc1 C29B 2.462(9) . ?
Sc1 C27B 2.479(10) . ?
Sc1 C30B 2.526(9) . ?
Sc1 C31B 2.519(10) . ?
Sc1 C31A 2.624(9) . ?
Sc1 C30A 2.610(9) . ?
Sc1 C29A 2.665(8) . ?
O1 C1 1.323(6) . ?
N1 C1 1.332(7) . ?
N1 C2 1.433(7) . ?
N2 C14 1.320(8) . ?
N2 C19 1.474(9) . ?
O6 C26 1.168(7) . ?
O5 C25 1.144(7) . ?
N3 C14 1.328(8) . ?
N3 C16 1.455(9) . ?
O2 C22 1.142(8) . ?
C28B C29B 1.385(14) . ?
C28B C27B 1.440(14) . ?
C28B C33B 1.580(18) . ?
O4 C24 1.154(8) . ?
C7 C11 1.504(9) . ?
C7 C2 1.412(8) . ?
C7 C6 1.407(9) . ?
O3 C23 1.139(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.510(10) . ?
C11 C13 1.534(9) . ?
C2 C3 1.406(7) . ?
C14 C15 1.523(9) . ?
C29B C34B 1.512(12) . ?
C29B C30B 1.394(13) . ?
C3 C4 1.401(9) . ?
C3 C8 1.508(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27B C31B 1.404(15) . ?
C27B C32B 1.535(14) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C21B 1.588(13) . ?
C19 C20B 1.449(15) . ?
C19 C20A 1.68(3) . ?
C19 C21A 1.40(4) . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C18 1.527(9) . ?
C16 C17 1.525(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.363(11) . ?
C8 H8 1.0000 . ?
C8 C10 1.550(10) . ?
C8 C9 1.494(10) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5 0.9500 . ?
C30B C31B 1.344(12) . ?
C30B C35B 1.548(16) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C36B C31B 1.534(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A O13 1.484(15) . ?
C55A C56 1.508(15) . ?
O13 C55B 1.538(15) . ?
O13 C58A 1.462(15) . ?
O13 C58B 1.412(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 C55B 1.552(16) . ?
C56 C57A 1.326(16) . ?
C56 C57B 1.389(15) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A C57A 1.493(17) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C58B C57B 1.426(16) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
K1A O10 2.854(19) . ?
K1A O7A 2.84(2) . ?
K1A O8A 2.87(3) . ?
K1A N4A 3.00(2) . ?
K1A O11A 2.77(3) . ?
K1A O9A 3.00(3) . ?
K1A O12A 2.80(3) . ?
K1A N5A 2.94(2) . ?
O9B C45 1.365(13) . ?
O9B C44B 1.450(15) . ?
O9B K1B 2.717(17) . ?
O12B C52B 1.366(13) . ?
O12B C53B 1.541(15) . ?
O12B K1B 2.822(14) . ?
O11B C51B 1.413(14) . ?
O11B C50B 1.399(13) . ?
O11B K1B 2.804(19) . ?
O10 C46 1.436(9) . ?
O10 C47 1.432(9) . ?
O10 K1B 2.836(15) . ?
N4B C49B 1.451(15) . ?
N4B C43B 1.462(13) . ?
N4B C37B 1.465(13) . ?
N4B K1B 2.991(17) . ?
N5B C54B 1.448(15) . ?
N5B C42 1.496(12) . ?
N5B K1B 3.029(18) . ?
N5B C48B 1.512(14) . ?
C52B H52A 0.9900 . ?
C52B H52B 0.9900 . ?
C52B C51B 1.447(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.444(10) . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48A 1.442(16) . ?
C47 C48B 1.471(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 O9A 1.494(17) . ?
C51B H51A 0.9900 . ?
C51B H51B 0.9900 . ?
C53B H53A 0.9900 . ?
C53B H53B 0.9900 . ?
C53B C54B 1.467(16) . ?
C54B H54A 0.9900 . ?
C54B H54B 0.9900 . ?
O7B C38B 1.443(13) . ?
O7B K1B 2.807(15) . ?
O7B C39B 1.428(12) . ?
C49B H49A 0.9900 . ?
C49B H49B 0.9900 . ?
C49B C50B 1.448(16) . ?
C50B H50A 0.9900 . ?
C50B H50B 0.9900 . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C44B C43B 1.456(15) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 O8B 1.469(10) . ?
C40 O7A 1.407(11) . ?
C40 C39B 1.454(13) . ?
C40 C40A 1.395(15) . ?
O8B K1B 2.74(2) . ?
O8B C41B 1.366(14) . ?
O7A C38A 1.417(15) . ?
O8A C42 1.490(14) . ?
O8A C40A 1.446(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C42A 1.428(17) . ?
C42 C41B 1.372(14) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C37B C38B 1.464(15) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A N4A 1.488(16) . ?
C43A C44A 1.435(17) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A N4A 1.472(16) . ?
C49A C50A 1.486(17) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A N4A 1.506(16) . ?
C37A C38A 1.465(16) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C40A H40E 0.9900 . ?
C40A H40F 0.9900 . ?
C42A H42E 0.9900 . ?
C42A H42F 0.9900 . ?
C42A N5A 1.472(14) . ?
O11A C50A 1.493(16) . ?
O11A C51A 1.421(16) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A O9A 1.518(18) . ?
C41B H41A 0.9900 . ?
C41B H41B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.457(18) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A O12A 1.432(17) . ?
O12A C53A 1.403(17) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C53A 1.478(18) . ?
C54A N5A 1.513(13) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A N5A 1.414(13) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C28A C27A 1.4200 . ?
C28A C29A 1.4200 . ?
C28A C33A 1.5095 . ?
C27A C31A 1.4200 . ?
C27A C32A 1.5095 . ?
C31A C30A 1.4200 . ?
C31A C36A 1.5095 . ?
C30A C29A 1.4200 . ?
C30A C35A 1.5095 . ?
C29A C34A 1.5095 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 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
C26 W1 C1 173.3(2) . . ?
C26 W1 C22 87.6(3) . . ?
C26 W1 C24 89.7(3) . . ?
C26 W1 C23 90.8(3) . . ?
C26 W1 C25 89.6(2) . . ?
C22 W1 C1 94.5(2) . . ?
C22 W1 C25 91.4(2) . . ?
C24 W1 C1 87.8(2) . . ?
C24 W1 C22 175.4(3) . . ?
C24 W1 C23 89.6(3) . . ?
C24 W1 C25 92.4(3) . . ?
C23 W1 C1 83.0(2) . . ?
C23 W1 C22 86.6(3) . . ?
C23 W1 C25 177.9(3) . . ?
C25 W1 C1 96.70(19) . . ?
O1 Sc1 N1 61.00(15) . . ?
O1 Sc1 N2 94.30(16) . . ?
O1 Sc1 N3 140.44(16) . . ?
O1 Sc1 C28B 81.5(3) . . ?
O1 Sc1 C29B 83.4(2) . . ?
O1 Sc1 C27B 112.7(3) . . ?
O1 Sc1 C30B 113.9(2) . . ?
O1 Sc1 C31B 134.4(3) . . ?
O1 Sc1 C31A 126.1(2) . . ?
O1 Sc1 C30A 107.1(2) . . ?
O1 Sc1 C29A 77.54(19) . . ?
N1 Sc1 C28B 127.3(3) . . ?
N1 Sc1 C29B 102.7(2) . . ?
N1 Sc1 C27B 157.1(2) . . ?
N1 Sc1 C30B 107.4(2) . . ?
N1 Sc1 C31B 134.8(3) . . ?
N1 Sc1 C31A 142.8(2) . . ?
N1 Sc1 C30A 113.6(2) . . ?
N1 Sc1 C29A 107.41(19) . . ?
N2 Sc1 N1 109.50(17) . . ?
N2 Sc1 N3 60.40(19) . . ?
N2 Sc1 C28B 108.9(3) . . ?
N2 Sc1 C29B 141.6(3) . . ?
N2 Sc1 C27B 92.5(3) . . ?
N2 Sc1 C30B 141.3(3) . . ?
N2 Sc1 C31B 110.5(3) . . ?
N2 Sc1 C31A 106.3(2) . . ?
N2 Sc1 C30A 136.9(2) . . ?
N2 Sc1 C29A 131.7(2) . . ?
N3 Sc1 N1 97.10(17) . . ?
N3 Sc1 C28B 133.2(3) . . ?
N3 Sc1 C29B 135.7(3) . . ?
N3 Sc1 C27B 99.2(3) . . ?
N3 Sc1 C30B 103.7(3) . . ?
N3 Sc1 C31B 84.9(3) . . ?
N3 Sc1 C31A 91.7(2) . . ?
N3 Sc1 C30A 112.1(2) . . ?
N3 Sc1 C29A 142.0(2) . . ?
C28B Sc1 C29B 32.8(3) . . ?
C28B Sc1 C27B 34.0(3) . . ?
C28B Sc1 C30B 54.0(4) . . ?
C28B Sc1 C31B 54.7(4) . . ?
C29B Sc1 C27B 54.5(3) . . ?
C29B Sc1 C30B 32.4(3) . . ?
C29B Sc1 C31B 53.3(3) . . ?
C27B Sc1 C30B 53.0(3) . . ?
C27B Sc1 C31B 32.6(3) . . ?
C31B Sc1 C30B 30.9(3) . . ?
C31A Sc1 C29A 51.50(13) . . ?
C30A Sc1 C31A 31.48(10) . . ?
C30A Sc1 C29A 31.21(9) . . ?
C1 O1 Sc1 98.2(3) . . ?
C1 N1 Sc1 89.4(3) . . ?
C1 N1 C2 120.8(4) . . ?
C2 N1 Sc1 149.6(3) . . ?
C14 N2 Sc1 93.4(4) . . ?
C14 N2 C19 121.5(5) . . ?
C19 N2 Sc1 141.4(4) . . ?
C14 N3 Sc1 91.1(4) . . ?
C14 N3 C16 123.1(6) . . ?
C16 N3 Sc1 142.4(5) . . ?
O1 C1 W1 112.9(3) . . ?
O1 C1 N1 111.3(4) . . ?
N1 C1 W1 135.8(3) . . ?
C29B C28B Sc1 74.4(6) . . ?
C29B C28B C27B 106.4(10) . . ?
C29B C28B C33B 129.6(10) . . ?
C27B C28B Sc1 74.4(6) . . ?
C27B C28B C33B 123.9(10) . . ?
C33B C28B Sc1 117.5(7) . . ?
O6 C26 W1 178.9(6) . . ?
C2 C7 C11 122.4(5) . . ?
C6 C7 C11 119.2(6) . . ?
C6 C7 C2 118.3(6) . . ?
C7 C11 H11 108.3 . . ?
C7 C11 C12 109.8(6) . . ?
C7 C11 C13 113.5(6) . . ?
C12 C11 H11 108.3 . . ?
C12 C11 C13 108.5(6) . . ?
C13 C11 H11 108.3 . . ?
C7 C2 N1 120.2(5) . . ?
C3 C2 N1 120.2(5) . . ?
C3 C2 C7 119.6(5) . . ?
N2 C14 N3 114.0(5) . . ?
N2 C14 C15 122.6(6) . . ?
N3 C14 C15 123.4(6) . . ?
C28B C29B Sc1 72.8(6) . . ?
C28B C29B C34B 124.7(9) . . ?
C28B C29B C30B 108.5(8) . . ?
C34B C29B Sc1 120.0(6) . . ?
C30B C29B Sc1 76.3(5) . . ?
C30B C29B C34B 126.6(9) . . ?
O2 C22 W1 174.2(6) . . ?
C2 C3 C8 122.1(6) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 C8 118.9(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(7) . . ?
C5 C4 H4 119.4 . . ?
O4 C24 W1 174.6(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C23 W1 179.0(6) . . ?
C28B C27B Sc1 71.6(6) . . ?
C28B C27B C32B 128.1(11) . . ?
C31B C27B Sc1 75.3(6) . . ?
C31B C27B C28B 106.7(9) . . ?
C31B C27B C32B 125.0(10) . . ?
C32B C27B Sc1 122.6(7) . . ?
O5 C25 W1 173.9(5) . . ?
N2 C19 H19 109.6 . . ?
N2 C19 H19A 114.9 . . ?
N2 C19 C21B 109.4(6) . . ?
N2 C19 C20A 103.5(13) . . ?
C21B C19 H19 109.6 . . ?
C20B C19 N2 111.5(8) . . ?
C20B C19 H19 109.6 . . ?
C20B C19 C21B 107.0(9) . . ?
C20A C19 H19A 114.9 . . ?
C21A C19 N2 110.0(17) . . ?
C21A C19 H19A 114.9 . . ?
C21A C19 C20A 97(2) . . ?
C28B C33B H33A 109.5 . . ?
C28B C33B H33B 109.5 . . ?
C28B C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C16 H16 107.6 . . ?
N3 C16 C18 114.7(6) . . ?
N3 C16 C17 108.6(7) . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 110.6(7) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(8) . . ?
C5 C6 H6 119.2 . . ?
C3 C8 H8 108.6 . . ?
C3 C8 C10 110.1(6) . . ?
C10 C8 H8 108.6 . . ?
C9 C8 C3 111.7(6) . . ?
C9 C8 H8 108.6 . . ?
C9 C8 C10 109.3(6) . . ?
C29B C34B H34A 109.5 . . ?
C29B C34B H34B 109.5 . . ?
C29B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 120.0 . . ?
C29B C30B Sc1 71.3(5) . . ?
C29B C30B C35B 124.8(9) . . ?
C31B C30B Sc1 74.3(6) . . ?
C31B C30B C29B 109.4(9) . . ?
C31B C30B C35B 124.8(10) . . ?
C35B C30B Sc1 129.7(8) . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C31B C36B H36A 109.5 . . ?
C31B C36B H36B 109.5 . . ?
C31B C36B H36C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27B C31B Sc1 72.1(5) . . ?
C27B C31B C36B 124.4(9) . . ?
C30B C31B Sc1 74.8(6) . . ?
C30B C31B C27B 108.9(9) . . ?
C30B C31B C36B 125.7(10) . . ?
C36B C31B Sc1 127.9(8) . . ?
C27B C32B H32A 109.5 . . ?
C27B C32B H32B 109.5 . . ?
C27B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C19 C21B H21A 109.5 . . ?
C19 C21B H21B 109.5 . . ?
C19 C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 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 . . ?
C30B C35B H35A 109.5 . . ?
C30B C35B H35B 109.5 . . ?
C30B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C19 C20B H20A 109.5 . . ?
C19 C20B H20B 109.5 . . ?
C19 C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
H55A C55A H55B 109.2 . . ?
O13 C55A H55A 111.2 . . ?
O13 C55A H55B 111.2 . . ?
O13 C55A C56 102.6(11) . . ?
C56 C55A H55A 111.2 . . ?
C56 C55A H55B 111.2 . . ?
C58A O13 C55A 102.1(12) . . ?
C58B O13 C55B 102.5(12) . . ?
C55A C56 H56A 108.9 . . ?
C55A C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
H56C C56 H56D 108.7 . . ?
C55B C56 H56C 110.5 . . ?
C55B C56 H56D 110.5 . . ?
C57A C56 C55A 113.5(14) . . ?
C57A C56 H56A 108.9 . . ?
C57A C56 H56B 108.9 . . ?
C57B C56 H56C 110.5 . . ?
C57B C56 H56D 110.5 . . ?
C57B C56 C55B 106.1(14) . . ?
O13 C55B C56 98.2(12) . . ?
O13 C55B H55C 112.1 . . ?
O13 C55B H55D 112.1 . . ?
C56 C55B H55C 112.1 . . ?
C56 C55B H55D 112.1 . . ?
H55C C55B H55D 109.8 . . ?
O13 C58A H58A 110.3 . . ?
O13 C58A H58B 110.3 . . ?
O13 C58A C57A 107.3(15) . . ?
H58A C58A H58B 108.5 . . ?
C57A C58A H58A 110.3 . . ?
C57A C58A H58B 110.3 . . ?
C56 C57A C58A 103.3(17) . . ?
C56 C57A H57A 111.1 . . ?
C56 C57A H57B 111.1 . . ?
C58A C57A H57A 111.1 . . ?
C58A C57A H57B 111.1 . . ?
H57A C57A H57B 109.1 . . ?
O13 C58B H58C 109.9 . . ?
O13 C58B H58D 109.9 . . ?
O13 C58B C57B 109.0(13) . . ?
H58C C58B H58D 108.3 . . ?
C57B C58B H58C 109.9 . . ?
C57B C58B H58D 109.9 . . ?
C56 C57B C58B 94.7(13) . . ?
C56 C57B H57C 112.8 . . ?
C56 C57B H57D 112.8 . . ?
C58B C57B H57C 112.8 . . ?
C58B C57B H57D 112.8 . . ?
H57C C57B H57D 110.2 . . ?
O10 K1A O8A 90.6(6) . . ?
O10 K1A N4A 121.1(6) . . ?
O10 K1A O9A 61.6(5) . . ?
O10 K1A N5A 60.6(5) . . ?
O7A K1A O10 114.8(7) . . ?
O7A K1A O8A 59.6(5) . . ?
O7A K1A N4A 60.1(4) . . ?
O7A K1A O9A 98.1(7) . . ?
O7A K1A N5A 118.1(9) . . ?
O8A K1A N4A 119.2(7) . . ?
O8A K1A O9A 134.4(9) . . ?
O8A K1A N5A 58.9(6) . . ?
N4A K1A O9A 61.7(6) . . ?
O11A K1A O10 138.0(10) . . ?
O11A K1A O7A 101.5(7) . . ?
O11A K1A O8A 127.3(9) . . ?
O11A K1A N4A 60.0(5) . . ?
O11A K1A O9A 94.1(9) . . ?
O11A K1A O12A 61.0(6) . . ?
O11A K1A N5A 119.9(7) . . ?
O12A K1A O10 104.0(6) . . ?
O12A K1A O7A 131.9(9) . . ?
O12A K1A O8A 94.2(7) . . ?
O12A K1A N4A 121.0(8) . . ?
O12A K1A O9A 125.7(11) . . ?
O12A K1A N5A 59.0(6) . . ?
N5A K1A N4A 177.8(10) . . ?
N5A K1A O9A 120.3(8) . . ?
C45 O9B C44B 109.1(10) . . ?
C45 O9B K1B 122.7(9) . . ?
C44B O9B K1B 122.3(9) . . ?
C52B O12B C53B 107.9(11) . . ?
C52B O12B K1B 117.1(9) . . ?
C53B O12B K1B 111.8(10) . . ?
C51B O11B K1B 115.4(9) . . ?
C50B O11B C51B 117.3(12) . . ?
C50B O11B K1B 117.3(8) . . ?
C46 O10 K1A 116.4(7) . . ?
C46 O10 K1B 113.6(7) . . ?
C47 O10 K1A 117.2(7) . . ?
C47 O10 C46 119.1(8) . . ?
C47 O10 K1B 118.9(7) . . ?
C49B N4B C43B 102.7(12) . . ?
C49B N4B C37B 110.9(11) . . ?
C49B N4B K1B 112.9(9) . . ?
C43B N4B C37B 109.6(11) . . ?
C43B N4B K1B 109.6(8) . . ?
C37B N4B K1B 110.9(8) . . ?
C54B N5B C42 123.6(12) . . ?
C54B N5B K1B 110.2(10) . . ?
C54B N5B C48B 105.0(12) . . ?
C42 N5B K1B 108.1(7) . . ?
C42 N5B C48B 100.5(10) . . ?
C48B N5B K1B 108.2(9) . . ?
O12B C52B H52A 110.4 . . ?
O12B C52B H52B 110.4 . . ?
O12B C52B C51B 106.5(13) . . ?
H52A C52B H52B 108.6 . . ?
C51B C52B H52A 110.4 . . ?
C51B C52B H52B 110.4 . . ?
O10 C46 H46A 109.2 . . ?
O10 C46 H46B 109.2 . . ?
O10 C46 C45 111.9(9) . . ?
H46A C46 H46B 107.9 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
O10 C47 H47C 105.8 . . ?
O10 C47 H47D 105.8 . . ?
O10 C47 H47A 109.8 . . ?
O10 C47 H47B 109.8 . . ?
O10 C47 C48A 126.1(12) . . ?
O10 C47 C48B 109.6(11) . . ?
H47C C47 H47D 106.2 . . ?
H47A C47 H47B 108.2 . . ?
C48A C47 H47C 105.8 . . ?
C48A C47 H47D 105.8 . . ?
C48B C47 H47A 109.8 . . ?
C48B C47 H47B 109.8 . . ?
O9B C45 C46 107.0(10) . . ?
O9B C45 H45A 110.3 . . ?
O9B C45 H45B 110.3 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
C46 C45 H45C 108.0 . . ?
C46 C45 H45D 108.0 . . ?
C46 C45 O9A 117.2(13) . . ?
H45A C45 H45B 108.6 . . ?
H45C C45 H45D 107.2 . . ?
O9A C45 H45C 108.0 . . ?
O9A C45 H45D 108.0 . . ?
O11B C51B C52B 115.6(12) . . ?
O11B C51B H51A 108.4 . . ?
O11B C51B H51B 108.4 . . ?
C52B C51B H51A 108.4 . . ?
C52B C51B H51B 108.4 . . ?
H51A C51B H51B 107.4 . . ?
O12B C53B H53A 109.2 . . ?
O12B C53B H53B 109.2 . . ?
H53A C53B H53B 107.9 . . ?
C54B C53B O12B 112.0(15) . . ?
C54B C53B H53A 109.2 . . ?
C54B C53B H53B 109.2 . . ?
N5B C54B C53B 113.6(15) . . ?
N5B C54B H54A 108.9 . . ?
N5B C54B H54B 108.9 . . ?
C53B C54B H54A 108.9 . . ?
C53B C54B H54B 108.9 . . ?
H54A C54B H54B 107.7 . . ?
C38B O7B K1B 117.3(7) . . ?
C39B O7B C38B 112.6(10) . . ?
C39B O7B K1B 115.4(8) . . ?
N4B C49B H49A 108.2 . . ?
N4B C49B H49B 108.2 . . ?
H49A C49B H49B 107.3 . . ?
C50B C49B N4B 116.4(14) . . ?
C50B C49B H49A 108.2 . . ?
C50B C49B H49B 108.2 . . ?
O11B C50B C49B 117.9(13) . . ?
O11B C50B H50A 107.8 . . ?
O11B C50B H50B 107.8 . . ?
C49B C50B H50A 107.8 . . ?
C49B C50B H50B 107.8 . . ?
H50A C50B H50B 107.2 . . ?
O9B C44B H44A 109.5 . . ?
O9B C44B H44B 109.5 . . ?
O9B C44B C43B 110.9(13) . . ?
H44A C44B H44B 108.1 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
N4B C43B H43A 108.2 . . ?
N4B C43B H43B 108.2 . . ?
C44B C43B N4B 116.5(13) . . ?
C44B C43B H43A 108.2 . . ?
C44B C43B H43B 108.2 . . ?
H43A C43B H43B 107.3 . . ?
H40A C40 H40B 108.6 . . ?
H40C C40 H40D 107.4 . . ?
O8B C40 H40A 110.4 . . ?
O8B C40 H40B 110.4 . . ?
O7A C40 H40C 108.2 . . ?
O7A C40 H40D 108.2 . . ?
C39B C40 H40A 110.4 . . ?
C39B C40 H40B 110.4 . . ?
C39B C40 O8B 106.6(8) . . ?
C40A C40 H40C 108.2 . . ?
C40A C40 H40D 108.2 . . ?
C40A C40 O7A 116.2(10) . . ?
C40 O8B K1B 120.6(7) . . ?
C41B O8B C40 112.5(9) . . ?
C41B O8B K1B 118.8(9) . . ?
C40 O7A K1A 110.5(7) . . ?
C40 O7A C38A 117.8(11) . . ?
C38A O7A K1A 112.7(13) . . ?
C42 O8A K1A 109.1(7) . . ?
C40A O8A K1A 111.4(11) . . ?
C40A O8A C42 123.2(13) . . ?
N5B C42 H42A 107.0 . . ?
N5B C42 H42B 107.0 . . ?
O8A C42 H42C 107.1 . . ?
O8A C42 H42D 107.1 . . ?
H42A C42 H42B 106.7 . . ?
H42C C42 H42D 106.8 . . ?
C42A C42 O8A 120.9(17) . . ?
C42A C42 H42C 107.1 . . ?
C42A C42 H42D 107.1 . . ?
C41B C42 N5B 121.4(10) . . ?
C41B C42 H42A 107.0 . . ?
C41B C42 H42B 107.0 . . ?
N4B C37B H37A 108.6 . . ?
N4B C37B H37B 108.6 . . ?
H37A C37B H37B 107.5 . . ?
C38B C37B N4B 114.9(12) . . ?
C38B C37B H37A 108.6 . . ?
C38B C37B H37B 108.6 . . ?
O7B C38B C37B 110.7(11) . . ?
O7B C38B H38A 109.5 . . ?
O7B C38B H38B 109.5 . . ?
C37B C38B H38A 109.5 . . ?
C37B C38B H38B 109.5 . . ?
H38A C38B H38B 108.1 . . ?
O9B K1B O12B 122.6(7) . . ?
O9B K1B O11B 99.8(7) . . ?
O9B K1B O10 58.2(4) . . ?
O9B K1B N4B 60.5(4) . . ?
O9B K1B N5B 118.7(6) . . ?
O9B K1B O7B 96.0(5) . . ?
O9B K1B O8B 128.4(7) . . ?
O12B K1B O10 93.4(4) . . ?
O12B K1B N4B 118.3(6) . . ?
O12B K1B N5B 62.0(4) . . ?
O11B K1B O12B 58.6(4) . . ?
O11B K1B O10 129.4(7) . . ?
O11B K1B N4B 60.5(4) . . ?
O11B K1B N5B 120.0(5) . . ?
O11B K1B O7B 97.3(5) . . ?
O10 K1B N4B 118.7(6) . . ?
O10 K1B N5B 60.5(4) . . ?
N4B K1B N5B 179.2(6) . . ?
O7B K1B O12B 135.8(6) . . ?
O7B K1B O10 127.5(6) . . ?
O7B K1B N4B 60.3(3) . . ?
O7B K1B N5B 120.1(7) . . ?
O8B K1B O12B 103.1(6) . . ?
O8B K1B O11B 125.6(6) . . ?
O8B K1B O10 99.9(6) . . ?
O8B K1B N4B 119.0(5) . . ?
O8B K1B N5B 61.4(5) . . ?
O8B K1B O7B 58.8(4) . . ?
H43C C43A H43D 107.4 . . ?
N4A C43A H43C 108.3 . . ?
N4A C43A H43D 108.3 . . ?
C44A C43A H43C 108.3 . . ?
C44A C43A H43D 108.3 . . ?
C44A C43A N4A 116.1(15) . . ?
H49C C49A H49D 108.3 . . ?
N4A C49A H49C 109.9 . . ?
N4A C49A H49D 109.9 . . ?
N4A C49A C50A 108.8(15) . . ?
C50A C49A H49C 109.9 . . ?
C50A C49A H49D 109.9 . . ?
H37C C37A H37D 107.9 . . ?
N4A C37A H37C 109.2 . . ?
N4A C37A H37D 109.2 . . ?
C38A C37A H37C 109.2 . . ?
C38A C37A H37D 109.2 . . ?
C38A C37A N4A 111.9(15) . . ?
C43A N4A K1A 108.0(12) . . ?
C43A N4A C37A 109.5(14) . . ?
C49A N4A K1A 109.6(11) . . ?
C49A N4A C43A 114.0(14) . . ?
C49A N4A C37A 106.0(15) . . ?
C37A N4A K1A 109.6(9) . . ?
O7B C39B C40 110.0(10) . . ?
O7B C39B H39A 109.7 . . ?
O7B C39B H39B 109.7 . . ?
C40 C39B H39A 109.7 . . ?
C40 C39B H39B 109.7 . . ?
H39A C39B H39B 108.2 . . ?
C40 C40A O8A 103.1(12) . . ?
C40 C40A H40E 111.1 . . ?
C40 C40A H40F 111.1 . . ?
O8A C40A H40E 111.1 . . ?
O8A C40A H40F 111.1 . . ?
H40E C40A H40F 109.1 . . ?
C42 C42A H42E 112.4 . . ?
C42 C42A H42F 112.4 . . ?
C42 C42A N5A 96.6(15) . . ?
H42E C42A H42F 110.0 . . ?
N5A C42A H42E 112.4 . . ?
N5A C42A H42F 112.4 . . ?
C50A O11A K1A 116.9(10) . . ?
C51A O11A K1A 115.8(13) . . ?
C51A O11A C50A 114.8(16) . . ?
O7A C38A C37A 108.8(14) . . ?
O7A C38A H38C 109.9 . . ?
O7A C38A H38D 109.9 . . ?
C37A C38A H38C 109.9 . . ?
C37A C38A H38D 109.9 . . ?
H38C C38A H38D 108.3 . . ?
C49A C50A O11A 107.1(14) . . ?
C49A C50A H50C 110.3 . . ?
C49A C50A H50D 110.3 . . ?
O11A C50A H50C 110.3 . . ?
O11A C50A H50D 110.3 . . ?
H50C C50A H50D 108.5 . . ?
C43A C44A H44C 110.2 . . ?
C43A C44A H44D 110.2 . . ?
C43A C44A O9A 107.6(16) . . ?
H44C C44A H44D 108.5 . . ?
O9A C44A H44C 110.2 . . ?
O9A C44A H44D 110.2 . . ?
C45 O9A K1A 106.8(14) . . ?
C45 O9A C44A 114.3(18) . . ?
C44A O9A K1A 105.4(15) . . ?
O8B C41B C42 122.2(13) . . ?
O8B C41B H41A 106.8 . . ?
O8B C41B H41B 106.8 . . ?
C42 C41B H41A 106.8 . . ?
C42 C41B H41B 106.8 . . ?
H41A C41B H41B 106.6 . . ?
O11A C51A H51C 108.3 . . ?
O11A C51A H51D 108.3 . . ?
O11A C51A C52A 115.9(18) . . ?
H51C C51A H51D 107.4 . . ?
C52A C51A H51C 108.3 . . ?
C52A C51A H51D 108.3 . . ?
C51A C52A H52C 108.4 . . ?
C51A C52A H52D 108.4 . . ?
H52C C52A H52D 107.4 . . ?
O12A C52A C51A 115.6(19) . . ?
O12A C52A H52C 108.4 . . ?
O12A C52A H52D 108.4 . . ?
C52A O12A K1A 118.4(14) . . ?
C53A O12A K1A 119.9(16) . . ?
C53A O12A C52A 121(2) . . ?
H54C C54A H54D 108.4 . . ?
C53A C54A H54C 110.1 . . ?
C53A C54A H54D 110.1 . . ?
C53A C54A N5A 108.0(18) . . ?
N5A C54A H54C 110.1 . . ?
N5A C54A H54D 110.1 . . ?
O12A C53A C54A 109.0(19) . . ?
O12A C53A H53C 109.9 . . ?
O12A C53A H53D 109.9 . . ?
C54A C53A H53C 109.9 . . ?
C54A C53A H53D 109.9 . . ?
H53C C53A H53D 108.3 . . ?
C47 C48A H48A 108.1 . . ?
C47 C48A H48B 108.1 . . ?
H48A C48A H48B 107.3 . . ?
N5A C48A C47 116.7(17) . . ?
N5A C48A H48A 108.1 . . ?
N5A C48A H48B 108.1 . . ?
N5B C48B H48C 108.2 . . ?
N5B C48B H48D 108.2 . . ?
C47 C48B N5B 116.2(12) . . ?
C47 C48B H48C 108.2 . . ?
C47 C48B H48D 108.2 . . ?
H48C C48B H48D 107.4 . . ?
C42A N5A K1A 116.7(16) . . ?
C42A N5A C54A 98.3(17) . . ?
C54A N5A K1A 110.7(13) . . ?
C48A N5A K1A 119.4(13) . . ?
C48A N5A C42A 110(2) . . ?
C48A N5A C54A 97.8(17) . . ?
C27A C28A Sc1 73.8(3) . . ?
C27A C28A C33A 126.0 . . ?
C29A C28A Sc1 72.9(3) . . ?
C29A C28A C27A 108.0 . . ?
C29A C28A C33A 126.0 . . ?
C33A C28A Sc1 119.2(3) . . ?
C28A C27A Sc1 75.7(3) . . ?
C28A C27A C31A 108.0 . . ?
C28A C27A C32A 126.0 . . ?
C31A C27A Sc1 72.1(3) . . ?
C31A C27A C32A 126.0 . . ?
C32A C27A Sc1 118.1(3) . . ?
C27A C31A Sc1 76.9(3) . . ?
C27A C31A C36A 126.0 . . ?
C30A C31A Sc1 73.7(3) . . ?
C30A C31A C27A 108.0 . . ?
C30A C31A C36A 126.0 . . ?
C36A C31A Sc1 115.5(3) . . ?
C31A C30A Sc1 74.8(3) . . ?
C31A C30A C29A 108.0 . . ?
C31A C30A C35A 126.0 . . ?
C29A C30A Sc1 76.5(3) . . ?
C29A C30A C35A 126.0 . . ?
C35A C30A Sc1 114.9(3) . . ?
C28A C29A Sc1 76.5(3) . . ?
C28A C29A C30A 108.0 . . ?
C28A C29A C34A 126.0 . . ?
C30A C29A Sc1 72.3(3) . . ?
C30A C29A C34A 126.0 . . ?
C34A C29A Sc1 117.2(3) . . ?
C28A C33A H33D 109.5 . . ?
C28A C33A H33E 109.5 . . ?
C28A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C27A C32A H32D 109.5 . . ?
C27A C32A H32E 109.5 . . ?
C27A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C36A H36D 109.5 . . ?
C31A C36A H36E 109.5 . . ?
C31A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C30A C35A H35D 109.5 . . ?
C30A C35A H35E 109.5 . . ?
C30A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C29A C34A H34D 109.5 . . ?
C29A C34A H34E 109.5 . . ?
C29A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

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
Sc1 O1 C1 W1 174.94(16) . . . . ?
Sc1 O1 C1 N1 -3.7(4) . . . . ?
Sc1 N1 C1 W1 -174.9(3) . . . . ?
Sc1 N1 C1 O1 3.4(3) . . . . ?
Sc1 N1 C2 C7 -93.3(7) . . . . ?
Sc1 N1 C2 C3 84.0(8) . . . . ?
Sc1 N2 C14 N3 -10.3(5) . . . . ?
Sc1 N2 C14 C15 169.2(6) . . . . ?
Sc1 N2 C19 C21B -51.1(11) . . . . ?
Sc1 N2 C19 C20B 67.1(11) . . . . ?
Sc1 N2 C19 C20A 114.1(14) . . . . ?
Sc1 N2 C19 C21A 12(2) . . . . ?
Sc1 N3 C14 N2 10.0(5) . . . . ?
Sc1 N3 C14 C15 -169.4(6) . . . . ?
Sc1 N3 C16 C18 -129.2(7) . . . . ?
Sc1 N3 C16 C17 -5.0(11) . . . . ?
Sc1 C28B C29B C34B -115.0(9) . . . . ?
Sc1 C28B C29B C30B 68.6(7) . . . . ?
Sc1 C28B C27B C31B -67.7(7) . . . . ?
Sc1 C28B C27B C32B 117.4(10) . . . . ?
Sc1 C29B C30B C31B 65.0(7) . . . . ?
Sc1 C29B C30B C35B -125.9(10) . . . . ?
Sc1 C27B C31B C30B -66.4(7) . . . . ?
Sc1 C27B C31B C36B 124.1(10) . . . . ?
Sc1 C30B C31B C27B 64.6(7) . . . . ?
Sc1 C30B C31B C36B -126.1(11) . . . . ?
Sc1 C28A C27A C31A -65.4(3) . . . . ?
Sc1 C28A C27A C32A 114.6(3) . . . . ?
Sc1 C28A C29A C30A 66.0(3) . . . . ?
Sc1 C28A C29A C34A -114.0(3) . . . . ?
Sc1 C27A C31A C30A -67.8(3) . . . . ?
Sc1 C27A C31A C36A 112.2(3) . . . . ?
Sc1 C31A C30A C29A -70.0(3) . . . . ?
Sc1 C31A C30A C35A 110.0(3) . . . . ?
Sc1 C30A C29A C28A -68.8(3) . . . . ?
Sc1 C30A C29A C34A 111.2(3) . . . . ?
N1 C2 C3 C4 177.5(5) . . . . ?
N1 C2 C3 C8 -0.9(8) . . . . ?
C1 N1 C2 C7 79.3(6) . . . . ?
C1 N1 C2 C3 -103.4(5) . . . . ?
C28B C29B C30B Sc1 -66.3(7) . . . . ?
C28B C29B C30B C31B -1.3(11) . . . . ?
C28B C29B C30B C35B 167.8(10) . . . . ?
C28B C27B C31B Sc1 65.2(7) . . . . ?
C28B C27B C31B C30B -1.2(11) . . . . ?
C28B C27B C31B C36B -170.7(10) . . . . ?
C7 C2 C3 C4 -5.2(8) . . . . ?
C7 C2 C3 C8 176.4(5) . . . . ?
C7 C6 C5 C4 -0.7(12) . . . . ?
C11 C7 C2 N1 3.1(8) . . . . ?
C11 C7 C2 C3 -174.2(5) . . . . ?
C11 C7 C6 C5 177.2(7) . . . . ?
C2 N1 C1 W1 8.9(7) . . . . ?
C2 N1 C1 O1 -172.9(4) . . . . ?
C2 C7 C11 C12 100.6(7) . . . . ?
C2 C7 C11 C13 -137.8(6) . . . . ?
C2 C7 C6 C5 -0.6(10) . . . . ?
C2 C3 C4 C5 3.9(10) . . . . ?
C2 C3 C8 C10 -125.5(6) . . . . ?
C2 C3 C8 C9 112.9(7) . . . . ?
C14 N2 C19 C21B 100.0(9) . . . . ?
C14 N2 C19 C20B -141.8(9) . . . . ?
C14 N2 C19 C20A -94.7(14) . . . . ?
C14 N2 C19 C21A 163.0(19) . . . . ?
C14 N3 C16 C18 78.8(9) . . . . ?
C14 N3 C16 C17 -157.0(6) . . . . ?
C29B C28B C27B Sc1 68.1(7) . . . . ?
C29B C28B C27B C31B 0.4(11) . . . . ?
C29B C28B C27B C32B -174.5(9) . . . . ?
C29B C30B C31B Sc1 -63.1(7) . . . . ?
C29B C30B C31B C27B 1.6(11) . . . . ?
C29B C30B C31B C36B 170.9(10) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
C4 C3 C8 C10 56.0(8) . . . . ?
C4 C3 C8 C9 -65.5(9) . . . . ?
C27B C28B C29B Sc1 -68.1(7) . . . . ?
C27B C28B C29B C34B 177.0(8) . . . . ?
C27B C28B C29B C30B 0.5(11) . . . . ?
C19 N2 C14 N3 -172.7(5) . . . . ?
C19 N2 C14 C15 6.8(9) . . . . ?
C33B C28B C29B Sc1 113.0(12) . . . . ?
C33B C28B C29B C34B -2.0(17) . . . . ?
C33B C28B C29B C30B -178.4(11) . . . . ?
C33B C28B C27B Sc1 -112.9(10) . . . . ?
C33B C28B C27B C31B 179.4(10) . . . . ?
C33B C28B C27B C32B 4.6(17) . . . . ?
C16 N3 C14 N2 173.4(5) . . . . ?
C16 N3 C14 C15 -6.0(9) . . . . ?
C6 C7 C11 C12 -77.1(8) . . . . ?
C6 C7 C11 C13 44.5(9) . . . . ?
C6 C7 C2 N1 -179.2(5) . . . . ?
C6 C7 C2 C3 3.5(8) . . . . ?
C8 C3 C4 C5 -177.6(7) . . . . ?
C34B C29B C30B Sc1 117.4(9) . . . . ?
C34B C29B C30B C31B -177.7(9) . . . . ?
C34B C29B C30B C35B -8.5(16) . . . . ?
C32B C27B C31B Sc1 -119.7(9) . . . . ?
C32B C27B C31B C30B 173.9(9) . . . . ?
C32B C27B C31B C36B 4.4(16) . . . . ?
C35B C30B C31B Sc1 127.8(11) . . . . ?
C35B C30B C31B C27B -167.6(10) . . . . ?
C35B C30B C31B C36B 1.7(17) . . . . ?
C55A O13 C58A C57A -34(2) . . . . ?
C55A C56 C57A C58A -12(3) . . . . ?
O13 C55A C56 C57A -9(2) . . . . ?
O13 C58A C57A C56 29(2) . . . . ?
O13 C58B C57B C56 52.6(19) . . . . ?
C56 C55A O13 C58A 25.4(17) . . . . ?
C55B O13 C58B C57B -32(2) . . . . ?
C55B C56 C57B C58B -50.6(17) . . . . ?
C58B O13 C55B C56 -0.3(17) . . . . ?
C57B C56 C55B O13 33.1(18) . . . . ?
K1A O10 C46 C45 42.9(12) . . . . ?
K1A O10 C47 C48A -2(2) . . . . ?
K1A O7A C38A C37A -62.2(18) . . . . ?
K1A O8A C42 C42A -51.6(16) . . . . ?
K1A O8A C40A C40 56.2(14) . . . . ?
K1A O11A C50A C49A -54.1(19) . . . . ?
K1A O11A C51A C52A 42(3) . . . . ?
K1A O12A C53A C54A -48(2) . . . . ?
O9B C44B C43B N4B 53(2) . . . . ?
O12B C52B C51B O11B -58.5(18) . . . . ?
O12B C53B C54B N5B 66(2) . . . . ?
O10 C46 C45 O9B -58.1(14) . . . . ?
O10 C46 C45 O9A -62.6(19) . . . . ?
O10 C47 C48A N5A 2(3) . . . . ?
O10 C47 C48B N5B 61.3(17) . . . . ?
N4B C49B C50B O11B 46(2) . . . . ?
N4B C37B C38B O7B 59.7(17) . . . . ?
N5B C42 C41B O8B 32(3) . . . . ?
C52B O12B C53B C54B 176.8(14) . . . . ?
C46 O10 C47 C48A -150.8(17) . . . . ?
C46 O10 C47 C48B 165.9(11) . . . . ?
C46 C45 O9A K1A 45.4(19) . . . . ?
C46 C45 O9A C44A 161.5(17) . . . . ?
C47 O10 C46 C45 -167.7(10) . . . . ?
C47 C48A N5A K1A -1(3) . . . . ?
C47 C48A N5A C42A -140(2) . . . . ?
C47 C48A N5A C54A 118(2) . . . . ?
C45 O9B C44B C43B 166.9(14) . . . . ?
C51B O11B C50B C49B 173.9(15) . . . . ?
C53B O12B C52B C51B 178.4(12) . . . . ?
C54B N5B C42 C41B -142.5(16) . . . . ?
C54B N5B C48B C47 75.8(17) . . . . ?
C49B N4B C43B C44B -160.0(15) . . . . ?
C49B N4B C37B C38B 87.4(16) . . . . ?
C50B O11B C51B C52B -178.4(14) . . . . ?
C44B O9B C45 C46 -160.2(13) . . . . ?
C43B N4B C49B C50B 92.9(18) . . . . ?
C43B N4B C37B C38B -159.9(13) . . . . ?
C40 O8B C41B C42 176.1(15) . . . . ?
C40 O7A C38A C37A 167.3(13) . . . . ?
O8B C40 C39B O7B -59.1(11) . . . . ?
O7A C40 C40A O8A -73.1(14) . . . . ?
O8A C42 C42A N5A 71(2) . . . . ?
C42 N5B C54B C53B 89.2(18) . . . . ?
C42 N5B C48B C47 -155.0(13) . . . . ?
C42 O8A C40A C40 -171.4(11) . . . . ?
C42 C42A N5A K1A -54(2) . . . . ?
C42 C42A N5A C54A -171.9(18) . . . . ?
C42 C42A N5A C48A 87(2) . . . . ?
C37B N4B C49B C50B -150.1(15) . . . . ?
C37B N4B C43B C44B 82.1(16) . . . . ?
C38B O7B C39B C40 -170.0(9) . . . . ?
K1B O9B C45 C46 46.3(15) . . . . ?
K1B O9B C44B C43B -40(2) . . . . ?
K1B O12B C52B C51B 51.2(15) . . . . ?
K1B O12B C53B C54B -53.1(18) . . . . ?
K1B O11B C51B C52B 37.1(18) . . . . ?
K1B O11B C50B C49B -42.2(18) . . . . ?
K1B O10 C46 C45 44.4(11) . . . . ?
K1B O10 C47 C48B -47.9(13) . . . . ?
K1B N4B C49B C50B -25(2) . . . . ?
K1B N4B C43B C44B -39.8(17) . . . . ?
K1B N4B C37B C38B -38.8(15) . . . . ?
K1B N5B C54B C53B -40.7(18) . . . . ?
K1B N5B C42 C41B -11.7(17) . . . . ?
K1B N5B C48B C47 -41.8(16) . . . . ?
K1B O7B C38B C37B -49.3(14) . . . . ?
K1B O7B C39B C40 51.6(11) . . . . ?
K1B O8B C41B C42 -35(2) . . . . ?
C43A C44A O9A K1A -61.2(19) . . . . ?
C43A C44A O9A C45 -178.2(19) . . . . ?
N4A C43A C44A O9A 76(3) . . . . ?
N4A C49A C50A O11A 70(2) . . . . ?
N4A C37A C38A O7A 69(2) . . . . ?
C39B O7B C38B C37B 173.1(11) . . . . ?
C39B C40 O8B K1B 41.6(10) . . . . ?
C39B C40 O8B C41B -170.0(13) . . . . ?
C40A C40 O7A K1A 48.8(11) . . . . ?
C40A C40 O7A C38A -179.6(14) . . . . ?
C40A O8A C42 C42A 175.0(16) . . . . ?
O11A C51A C52A O12A -38(3) . . . . ?
C38A C37A N4A K1A -38.4(17) . . . . ?
C38A C37A N4A C43A -156.7(15) . . . . ?
C38A C37A N4A C49A 79.9(18) . . . . ?
C50A C49A N4A K1A -50.2(17) . . . . ?
C50A C49A N4A C43A 71(2) . . . . ?
C50A C49A N4A C37A -168.4(14) . . . . ?
C50A O11A C51A C52A -177(2) . . . . ?
C44A C43A N4A K1A -43(2) . . . . ?
C44A C43A N4A C49A -165.2(19) . . . . ?
C44A C43A N4A C37A 76(2) . . . . ?
C51A O11A C50A C49A 165.2(18) . . . . ?
C51A C52A O12A K1A 15(3) . . . . ?
C51A C52A O12A C53A -175(2) . . . . ?
C52A O12A C53A C54A 143(2) . . . . ?
C53A C54A N5A K1A -51(2) . . . . ?
C53A C54A N5A C42A 72(2) . . . . ?
C53A C54A N5A C48A -176.7(19) . . . . ?
C48B N5B C54B C53B -157.0(15) . . . . ?
C48B N5B C42 C41B 101.5(17) . . . . ?
N5A C54A C53A O12A 66(3) . . . . ?
C28A C27A C31A Sc1 67.8(3) . . . . ?
C28A C27A C31A C30A 0.0 . . . . ?
C28A C27A C31A C36A 180.0 . . . . ?
C27A C28A C29A Sc1 -66.0(3) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C34A 180.0 . . . . ?
C27A C31A C30A Sc1 70.0(3) . . . . ?
C27A C31A C30A C29A 0.0 . . . . ?
C27A C31A C30A C35A 180.0 . . . . ?
C31A C30A C29A Sc1 68.8(3) . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C31A C30A C29A C34A 180.0 . . . . ?
C29A C28A C27A Sc1 65.4(3) . . . . ?
C29A C28A C27A C31A 0.0 . . . . ?
C29A C28A C27A C32A 180.0 . . . . ?
C33A C28A C27A Sc1 -114.6(3) . . . . ?
C33A C28A C27A C31A 180.0 . . . . ?
C33A C28A C27A C32A 0.0 . . . . ?
C33A C28A C29A Sc1 114.0(3) . . . . ?
C33A C28A C29A C30A 180.0 . . . . ?
C33A C28A C29A C34A 0.0 . . . . ?
C32A C27A C31A Sc1 -112.2(3) . . . . ?
C32A C27A C31A C30A 180.0 . . . . ?
C32A C27A C31A C36A 0.0 . . . . ?
C36A C31A C30A Sc1 -110.0(3) . . . . ?
C36A C31A C30A C29A 180.0 . . . . ?
C36A C31A C30A C35A 0.0 . . . . ?
C35A C30A C29A Sc1 -111.2(3) . . . . ?
C35A C30A C29A C28A 180.0 . . . . ?
C35A C30A C29A C34A 0.0 . . . . ?

_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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_exp_8981
_database_code_depnum_ccdc_archive 'CCDC 2385559'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 F5 K N3 Sc'
_chemical_formula_sum            'C24 H32 F5 K N3 Sc'
_chemical_formula_weight         541.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H O N K F'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9082(6)
_cell_length_b                   12.6059(3)
_cell_length_c                   15.3819(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.514(5)
_cell_angle_gamma                90
_cell_volume                     2586.71(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8937
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.2260
_cell_measurement_theta_min      2.9680
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.1
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.557
_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 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  23.00   0.50    9.98    --   -5.80 -38.00   0.00  202
  2  ω    -32.00  20.00   0.50    9.98    --    5.80  82.00  30.00  104
  3  ω    -37.00  -4.00   0.50    9.98    --    5.80 -57.00-120.00   66
  4  ω      7.00  35.00   0.50    9.98    --    5.80 -57.00-120.00   56
  5  ω    -81.00  20.00   0.50    9.98    --    5.80 -38.00 -90.00  202
;
_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      0.0023764000
_diffrn_orient_matrix_UB_12      0.0352685000
_diffrn_orient_matrix_UB_13      0.0368769000
_diffrn_orient_matrix_UB_21      -0.0339029000
_diffrn_orient_matrix_UB_22      0.0347154000
_diffrn_orient_matrix_UB_23      -0.0359204000
_diffrn_orient_matrix_UB_31      -0.0409386000
_diffrn_orient_matrix_UB_32      -0.0267909000
_diffrn_orient_matrix_UB_33      0.0019374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                4934
_reflns_number_total             5924
_reflns_odcompleteness_completeness 99.69
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.035
_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)+(0.0450P)²+0.8444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C20(H20A,H20B,
 H20C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C11(H11A,
 H11B,H11C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.39299(2) 0.42425(2) 0.63945(2) 0.02335(8) Uani 1 1 d . . . . .
K1 K 0.62848(3) 0.44304(3) 0.58258(3) 0.03374(10) Uani 1 1 d . . . . .
F1 F 0.25893(7) 0.35248(8) 0.36885(7) 0.0410(2) Uani 1 1 d . . . . .
F5 F 0.58831(7) 0.22829(8) 0.57182(8) 0.0436(3) Uani 1 1 d . . . . .
F2 F 0.23082(9) 0.18547(10) 0.25093(8) 0.0562(3) Uani 1 1 d . . . . .
F4 F 0.55552(9) 0.06125(8) 0.45479(9) 0.0530(3) Uani 1 1 d . . . . .
F3 F 0.37462(11) 0.03511(9) 0.29289(9) 0.0621(4) Uani 1 1 d . . . . .
C2 C 0.33482(12) 0.28103(12) 0.39253(11) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.42347(11) 0.29825(11) 0.48043(10) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.49664(12) 0.21919(12) 0.49349(12) 0.0304(3) Uani 1 1 d . . . . .
C19 C 0.32639(14) 0.37682(14) 0.75825(12) 0.0364(4) Uani 1 1 d . . . . .
C3 C 0.31875(14) 0.19573(14) 0.33220(11) 0.0362(4) Uani 1 1 d . . . . .
C7 C 0.39110(13) 0.63124(13) 0.65327(12) 0.0338(4) Uani 1 1 d . . . . .
C15 C 0.26250(12) 0.32688(14) 0.66882(12) 0.0348(4) Uani 1 1 d . . . . .
C5 C 0.48146(14) 0.13281(13) 0.43419(13) 0.0366(4) Uani 1 1 d . . . . .
C4 C 0.39161(15) 0.11944(13) 0.35262(13) 0.0403(4) Uani 1 1 d . . . . .
C16 C 0.31860(13) 0.24879(13) 0.64877(13) 0.0362(4) Uani 1 1 d . . . . .
C12 C 0.56283(14) 0.62068(14) 0.78289(13) 0.0387(4) Uani 1 1 d . . . . .
H12 H 0.573742 0.692340 0.761370 0.046 Uiso 1 1 calc R U . . .
C18 C 0.42169(13) 0.32897(15) 0.79207(12) 0.0406(4) Uani 1 1 d . . . . .
C17 C 0.41660(14) 0.24993(14) 0.72507(14) 0.0408(4) Uani 1 1 d . . . . .
C9 C 0.21615(14) 0.62911(16) 0.53068(14) 0.0444(4) Uani 1 1 d . . . . .
H9 H 0.228080 0.701999 0.512366 0.053 Uiso 1 1 calc R U . . .
C13 C 0.65369(15) 0.55266(18) 0.80275(15) 0.0494(5) Uani 1 1 d . . . . .
H13A H 0.669644 0.557169 0.747572 0.074 Uiso 1 1 calc R U . . .
H13B H 0.639288 0.478779 0.811923 0.074 Uiso 1 1 calc R U . . .
H13C H 0.710942 0.578009 0.861616 0.074 Uiso 1 1 calc R U . . .
C21 C 0.27735(18) 0.17297(17) 0.56430(17) 0.0545(5) Uani 1 1 d . . . . .
H21A H 0.238274 0.212447 0.504221 0.082 Uiso 1 1 calc R U . . .
H21B H 0.234106 0.120858 0.574372 0.082 Uiso 1 1 calc R U . . .
H21C H 0.332823 0.136258 0.559332 0.082 Uiso 1 1 calc R U . . .
C24 C 0.29740(19) 0.46049(18) 0.81073(16) 0.0551(5) Uani 1 1 d . . . . .
H24A H 0.333430 0.526380 0.813400 0.083 Uiso 1 1 calc R U . . .
H24B H 0.314831 0.436359 0.876917 0.083 Uiso 1 1 calc R U . . .
H24C H 0.225034 0.473257 0.776057 0.083 Uiso 1 1 calc R U . . .
C20 C 0.15132(14) 0.34277(19) 0.60964(16) 0.0536(5) Uani 1 1 d . . . . .
H20A H 0.127970 0.397096 0.640367 0.080 Uiso 1 1 calc R U . . .
H20B H 0.116369 0.275874 0.606129 0.080 Uiso 1 1 calc R U . . .
H20C H 0.137274 0.365683 0.543911 0.080 Uiso 1 1 calc R U . . .
C10 C 0.15460(16) 0.5673(2) 0.43791(15) 0.0576(6) Uani 1 1 d . . . . .
H10A H 0.086026 0.595146 0.407004 0.086 Uiso 1 1 calc R U . . .
H10B H 0.153220 0.492188 0.453649 0.086 Uiso 1 1 calc R U . . .
H10C H 0.184932 0.574818 0.393327 0.086 Uiso 1 1 calc R U . . .
C8 C 0.38440(17) 0.74894(14) 0.66937(16) 0.0479(5) Uani 1 1 d . . . . .
H8A H 0.343804 0.760245 0.704085 0.072 Uiso 1 1 calc R U . . .
H8B H 0.353188 0.785279 0.606473 0.072 Uiso 1 1 calc R U . . .
H8C H 0.451887 0.777438 0.707964 0.072 Uiso 1 1 calc R U . . .
C14 C 0.55069(17) 0.63396(19) 0.87576(15) 0.0548(5) Uani 1 1 d . . . . .
H14A H 0.535836 0.564966 0.895712 0.082 Uiso 1 1 calc R U . . .
H14B H 0.495528 0.683220 0.863771 0.082 Uiso 1 1 calc R U . . .
H14C H 0.612910 0.662227 0.927393 0.082 Uiso 1 1 calc R U . . .
C11 C 0.15649(18) 0.6390(2) 0.58911(17) 0.0607(6) Uani 1 1 d . . . . .
H11A H 0.093618 0.676678 0.550465 0.091 Uiso 1 1 calc R U . . .
H11B H 0.195904 0.678524 0.649060 0.091 Uiso 1 1 calc R U . . .
H11C H 0.141624 0.568035 0.605347 0.091 Uiso 1 1 calc R U . . .
C22 C 0.49896(18) 0.17352(19) 0.7364(2) 0.0682(7) Uani 1 1 d . . . . .
H22A H 0.489201 0.149585 0.672169 0.102 Uiso 1 1 calc R U . . .
H22B H 0.497161 0.112247 0.774812 0.102 Uiso 1 1 calc R U . . .
H22C H 0.564019 0.209087 0.769626 0.102 Uiso 1 1 calc R U . . .
C23 C 0.51007(18) 0.3459(2) 0.88938(15) 0.0696(8) Uani 1 1 d . . . . .
H23A H 0.568963 0.364860 0.880088 0.104 Uiso 1 1 calc R U . . .
H23B H 0.523712 0.280572 0.927685 0.104 Uiso 1 1 calc R U . . .
H23C H 0.495121 0.403430 0.923796 0.104 Uiso 1 1 calc R U . . .
N1 N 0.43447(9) 0.37856(10) 0.54141(9) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.31376(11) 0.57752(11) 0.58590(10) 0.0342(3) Uani 1 1 d . . . . .
N3 N 0.47311(11) 0.57361(11) 0.70428(10) 0.0324(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 K1 3.6863(5) 3_666 ?
Sc1 C19 2.5105(16) . ?
Sc1 C15 2.5060(16) . ?
Sc1 C16 2.5068(16) . ?
Sc1 C18 2.4980(16) . ?
Sc1 C17 2.5046(17) . ?
Sc1 N1 1.9547(13) . ?
Sc1 N2 2.2222(13) . ?
Sc1 N3 2.2143(14) . ?
K1 K1 3.8081(7) 3_666 ?
K1 F1 2.9833(11) 3_666 ?
K1 F5 2.7615(11) . ?
K1 F2 2.8515(11) 4_666 ?
K1 C2 3.5153(16) 3_666 ?
K1 C1 3.3918(15) 3_666 ?
K1 C1 3.2945(15) . ?
K1 N1 2.7914(13) . ?
K1 N1 2.8244(13) 3_666 ?
K1 N2 3.0850(14) 3_666 ?
F1 C2 1.3623(19) . ?
F5 C6 1.3647(19) . ?
F2 C3 1.354(2) . ?
F4 C5 1.349(2) . ?
F3 C4 1.3531(19) . ?
C2 C1 1.424(2) . ?
C2 C3 1.370(2) . ?
C1 C6 1.424(2) . ?
C1 N1 1.3394(19) . ?
C6 C5 1.373(2) . ?
C19 C15 1.423(2) . ?
C19 C18 1.412(3) . ?
C19 C24 1.504(3) . ?
C3 C4 1.378(3) . ?
C7 C8 1.515(2) . ?
C7 N2 1.340(2) . ?
C7 N3 1.335(2) . ?
C15 C16 1.412(3) . ?
C15 C20 1.506(3) . ?
C5 C4 1.377(3) . ?
C16 C17 1.408(3) . ?
C16 C21 1.505(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.515(3) . ?
C12 C14 1.527(3) . ?
C12 N3 1.469(2) . ?
C18 C17 1.411(3) . ?
C18 C23 1.504(3) . ?
C17 C22 1.508(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.522(3) . ?
C9 C11 1.526(3) . ?
C9 N2 1.469(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C19 Sc1 K1 152.06(4) . 3_666 ?
C15 Sc1 K1 129.49(4) . 3_666 ?
C15 Sc1 C19 32.97(6) . . ?
C15 Sc1 C16 32.72(6) . . ?
C16 Sc1 K1 126.56(4) . 3_666 ?
C16 Sc1 C19 54.51(6) . . ?
C18 Sc1 K1 175.20(5) . 3_666 ?
C18 Sc1 C19 32.74(6) . . ?
C18 Sc1 C15 54.28(6) . . ?
C18 Sc1 C16 54.31(6) . . ?
C18 Sc1 C17 32.77(6) . . ?
C17 Sc1 K1 144.99(5) . 3_666 ?
C17 Sc1 C19 54.32(6) . . ?
C17 Sc1 C15 54.10(6) . . ?
C17 Sc1 C16 32.63(6) . . ?
N1 Sc1 K1 49.12(4) . 3_666 ?
N1 Sc1 C19 148.82(6) . . ?
N1 Sc1 C15 122.22(6) . . ?
N1 Sc1 C16 94.85(6) . . ?
N1 Sc1 C18 127.08(6) . . ?
N1 Sc1 C17 97.39(6) . . ?
N1 Sc1 N2 105.61(5) . . ?
N1 Sc1 N3 107.77(5) . . ?
N2 Sc1 K1 56.64(4) . 3_666 ?
N2 Sc1 C19 99.17(6) . . ?
N2 Sc1 C15 99.54(6) . . ?
N2 Sc1 C16 127.79(6) . . ?
N2 Sc1 C18 127.30(6) . . ?
N2 Sc1 C17 152.18(6) . . ?
N3 Sc1 K1 80.65(4) . 3_666 ?
N3 Sc1 C19 100.59(5) . . ?
N3 Sc1 C15 129.90(6) . . ?
N3 Sc1 C16 152.62(6) . . ?
N3 Sc1 C18 98.86(6) . . ?
N3 Sc1 C17 126.04(6) . . ?
N3 Sc1 N2 61.20(5) . . ?
Sc1 K1 K1 64.239(11) 3_666 3_666 ?
F1 K1 Sc1 69.29(2) 3_666 3_666 ?
F1 K1 K1 97.31(2) 3_666 3_666 ?
F1 K1 C2 22.33(3) 3_666 3_666 ?
F1 K1 C1 153.71(3) 3_666 . ?
F1 K1 C1 43.28(3) 3_666 3_666 ?
F1 K1 N2 86.91(4) 3_666 3_666 ?
F5 K1 Sc1 117.55(3) . 3_666 ?
F5 K1 K1 101.71(2) . 3_666 ?
F5 K1 F1 160.86(3) . 3_666 ?
F5 K1 F2 60.74(3) . 4_666 ?
F5 K1 C2 174.59(4) . 3_666 ?
F5 K1 C1 45.42(3) . . ?
F5 K1 C1 155.46(3) . 3_666 ?
F5 K1 N1 61.70(3) . . ?
F5 K1 N1 137.93(4) . 3_666 ?
F5 K1 N2 90.10(4) . 3_666 ?
F2 K1 Sc1 152.77(3) 4_666 3_666 ?
F2 K1 K1 142.29(3) 4_666 3_666 ?
F2 K1 F1 104.50(3) 4_666 3_666 ?
F2 K1 C2 117.97(4) 4_666 3_666 ?
F2 K1 C1 140.10(4) 4_666 3_666 ?
F2 K1 C1 97.16(4) 4_666 . ?
F2 K1 N2 118.58(4) 4_666 3_666 ?
C2 K1 Sc1 66.22(3) 3_666 3_666 ?
C2 K1 K1 76.16(3) 3_666 3_666 ?
C1 K1 Sc1 52.02(3) 3_666 3_666 ?
C1 K1 Sc1 97.54(3) . 3_666 ?
C1 K1 K1 54.09(3) 3_666 3_666 ?
C1 K1 K1 56.49(3) . 3_666 ?
C1 K1 C2 131.78(4) . 3_666 ?
C1 K1 C2 23.70(4) 3_666 3_666 ?
C1 K1 C1 110.58(3) . 3_666 ?
N1 K1 Sc1 105.63(3) . 3_666 ?
N1 K1 Sc1 31.55(3) 3_666 3_666 ?
N1 K1 K1 47.67(3) . 3_666 ?
N1 K1 K1 46.94(3) 3_666 3_666 ?
N1 K1 F1 135.94(3) . 3_666 ?
N1 K1 F1 57.41(3) 3_666 3_666 ?
N1 K1 F2 96.93(4) . 4_666 ?
N1 K1 F2 161.33(4) 3_666 4_666 ?
N1 K1 C2 43.48(4) 3_666 3_666 ?
N1 K1 C2 114.08(4) . 3_666 ?
N1 K1 C1 99.28(4) 3_666 . ?
N1 K1 C1 22.61(3) 3_666 3_666 ?
N1 K1 C1 23.62(4) . . ?
N1 K1 C1 97.69(4) . 3_666 ?
N1 K1 N1 94.61(4) . 3_666 ?
N1 K1 N2 115.75(4) . 3_666 ?
N1 K1 N2 68.46(4) 3_666 3_666 ?
N2 K1 Sc1 36.99(3) 3_666 3_666 ?
N2 K1 K1 92.65(3) 3_666 3_666 ?
N2 K1 C2 94.96(4) 3_666 3_666 ?
N2 K1 C1 87.39(4) 3_666 3_666 ?
N2 K1 C1 95.75(4) 3_666 . ?
C2 F1 K1 101.36(8) . 3_666 ?
C6 F5 K1 103.90(8) . . ?
C3 F2 K1 142.88(11) . 4_565 ?
F1 C2 K1 56.31(7) . 3_666 ?
F1 C2 C1 117.46(13) . . ?
F1 C2 C3 117.69(15) . . ?
C1 C2 K1 73.28(8) . 3_666 ?
C3 C2 K1 145.30(11) . 3_666 ?
C3 C2 C1 124.79(15) . . ?
K1 C1 K1 69.42(3) . 3_666 ?
C2 C1 K1 83.02(9) . 3_666 ?
C2 C1 K1 143.87(10) . . ?
C2 C1 C6 110.80(13) . . ?
C6 C1 K1 80.29(9) . . ?
C6 C1 K1 140.90(10) . 3_666 ?
N1 C1 K1 56.62(8) . . ?
N1 C1 K1 54.15(7) . 3_666 ?
N1 C1 C2 123.50(14) . . ?
N1 C1 C6 125.70(14) . . ?
F5 C6 C1 117.89(13) . . ?
F5 C6 C5 117.15(14) . . ?
C5 C6 C1 124.94(15) . . ?
C15 C19 Sc1 73.34(9) . . ?
C15 C19 C24 126.88(18) . . ?
C18 C19 Sc1 73.14(9) . . ?
C18 C19 C15 107.24(16) . . ?
C18 C19 C24 125.79(18) . . ?
C24 C19 Sc1 121.70(12) . . ?
F2 C3 C2 120.31(16) . . ?
F2 C3 C4 118.91(15) . . ?
C2 C3 C4 120.78(16) . . ?
N2 C7 C8 121.65(16) . . ?
N3 C7 C8 123.15(17) . . ?
N3 C7 N2 115.20(14) . . ?
C19 C15 Sc1 73.69(9) . . ?
C19 C15 C20 127.32(17) . . ?
C16 C15 Sc1 73.67(9) . . ?
C16 C15 C19 108.26(15) . . ?
C16 C15 C20 124.05(17) . . ?
C20 C15 Sc1 124.00(12) . . ?
F4 C5 C6 119.96(16) . . ?
F4 C5 C4 119.56(15) . . ?
C6 C5 C4 120.48(16) . . ?
F3 C4 C3 120.26(17) . . ?
F3 C4 C5 121.73(17) . . ?
C5 C4 C3 118.00(15) . . ?
C15 C16 Sc1 73.61(9) . . ?
C15 C16 C21 125.27(17) . . ?
C17 C16 Sc1 73.60(9) . . ?
C17 C16 C15 107.83(16) . . ?
C17 C16 C21 126.74(18) . . ?
C21 C16 Sc1 122.11(12) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 C14 110.01(17) . . ?
C14 C12 H12 108.4 . . ?
N3 C12 H12 108.4 . . ?
N3 C12 C13 109.94(14) . . ?
N3 C12 C14 111.69(15) . . ?
C19 C18 Sc1 74.12(9) . . ?
C19 C18 C23 126.6(2) . . ?
C17 C18 Sc1 73.87(10) . . ?
C17 C18 C19 108.39(15) . . ?
C17 C18 C23 124.4(2) . . ?
C23 C18 Sc1 124.99(12) . . ?
C16 C17 Sc1 73.78(9) . . ?
C16 C17 C18 108.27(16) . . ?
C16 C17 C22 125.3(2) . . ?
C18 C17 Sc1 73.36(10) . . ?
C18 C17 C22 126.2(2) . . ?
C22 C17 Sc1 122.50(13) . . ?
C10 C9 H9 108.3 . . ?
C10 C9 C11 109.15(18) . . ?
C11 C9 H9 108.3 . . ?
N2 C9 H9 108.3 . . ?
N2 C9 C10 110.03(15) . . ?
N2 C9 C11 112.51(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
K1 C10 H10A 143.2 3_666 . ?
K1 C10 H10B 96.4 3_666 . ?
K1 C10 H10C 35.0 3_666 . ?
C9 C10 K1 84.60(11) . 3_666 ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sc1 N1 K1 99.33(5) . 3_666 ?
Sc1 N1 K1 113.07(5) . . ?
K1 N1 K1 85.39(4) . 3_666 ?
C1 N1 Sc1 141.34(11) . . ?
C1 N1 K1 99.76(9) . . ?
C1 N1 K1 103.24(9) . 3_666 ?
Sc1 N2 K1 86.38(4) . 3_666 ?
C7 N2 Sc1 91.22(10) . . ?
C7 N2 K1 103.04(10) . 3_666 ?
C7 N2 C9 120.78(15) . . ?
C9 N2 Sc1 145.54(13) . . ?
C9 N2 K1 97.32(10) . 3_666 ?
C7 N3 Sc1 91.70(10) . . ?
C7 N3 C12 121.49(14) . . ?
C12 N3 Sc1 145.47(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
Sc1 C19 C15 C16 66.11(11) . . . . ?
Sc1 C19 C15 C20 -120.64(18) . . . . ?
Sc1 C19 C18 C17 -66.49(12) . . . . ?
Sc1 C19 C18 C23 122.10(18) . . . . ?
Sc1 C15 C16 C17 66.18(11) . . . . ?
Sc1 C15 C16 C21 -118.07(17) . . . . ?
Sc1 C16 C17 C18 65.79(12) . . . . ?
Sc1 C16 C17 C22 -118.66(18) . . . . ?
Sc1 C18 C17 C16 -66.06(11) . . . . ?
Sc1 C18 C17 C22 118.44(18) . . . . ?
K1 F1 C2 C1 42.59(14) 3_666 . . . ?
K1 F1 C2 C3 -140.00(13) 3_666 . . . ?
K1 F5 C6 C1 -39.91(15) . . . . ?
K1 F5 C6 C5 141.37(13) . . . . ?
K1 F2 C3 C2 175.96(12) 4_565 . . . ?
K1 F2 C3 C4 -3.6(3) 4_565 . . . ?
K1 C2 C1 K1 -39.79(15) 3_666 . . . ?
K1 C2 C1 C6 -142.17(12) 3_666 . . . ?
K1 C2 C1 N1 37.95(13) 3_666 . . . ?
K1 C2 C3 F2 -68.5(3) 3_666 . . . ?
K1 C2 C3 C4 111.1(2) 3_666 . . . ?
K1 C1 C6 F5 71.1(2) 3_666 . . . ?
K1 C1 C6 F5 31.98(12) . . . . ?
K1 C1 C6 C5 -110.31(19) 3_666 . . . ?
K1 C1 C6 C5 -149.41(16) . . . . ?
K1 C1 N1 Sc1 124.11(17) 3_666 . . . ?
K1 C1 N1 Sc1 -148.37(18) . . . . ?
K1 C1 N1 K1 87.52(6) . . . 3_666 ?
K1 C1 N1 K1 -87.52(6) 3_666 . . . ?
F1 C2 C1 K1 -75.8(2) . . . . ?
F1 C2 C1 K1 -36.01(12) . . . 3_666 ?
F1 C2 C1 C6 -178.18(13) . . . . ?
F1 C2 C1 N1 1.9(2) . . . . ?
F1 C2 C3 F2 1.5(2) . . . . ?
F1 C2 C3 C4 -178.89(15) . . . . ?
F5 C6 C5 F4 0.2(2) . . . . ?
F5 C6 C5 C4 -178.61(15) . . . . ?
F2 C3 C4 F3 -0.9(3) . . . . ?
F2 C3 C4 C5 178.30(15) . . . . ?
F4 C5 C4 F3 1.1(3) . . . . ?
F4 C5 C4 C3 -178.05(15) . . . . ?
C2 C1 C6 F5 176.23(13) . . . . ?
C2 C1 C6 C5 -5.2(2) . . . . ?
C2 C1 N1 Sc1 75.3(2) . . . . ?
C2 C1 N1 K1 -48.86(16) . . . 3_666 ?
C2 C1 N1 K1 -136.37(13) . . . . ?
C2 C3 C4 F3 179.50(15) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C1 C2 C3 F2 178.71(14) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C6 C5 F4 -178.39(15) . . . . ?
C1 C6 C5 C4 2.8(3) . . . . ?
C6 C1 N1 Sc1 -104.60(19) . . . . ?
C6 C1 N1 K1 131.29(14) . . . 3_666 ?
C6 C1 N1 K1 43.77(16) . . . . ?
C6 C5 C4 F3 179.98(16) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?
C19 C15 C16 Sc1 -66.12(11) . . . . ?
C19 C15 C16 C17 0.06(18) . . . . ?
C19 C15 C16 C21 175.81(16) . . . . ?
C19 C18 C17 Sc1 66.65(11) . . . . ?
C19 C18 C17 C16 0.59(19) . . . . ?
C19 C18 C17 C22 -174.91(17) . . . . ?
C3 C2 C1 K1 107.0(2) . . . . ?
C3 C2 C1 K1 146.79(16) . . . 3_666 ?
C3 C2 C1 C6 4.6(2) . . . . ?
C3 C2 C1 N1 -175.26(15) . . . . ?
C15 C19 C18 Sc1 65.95(11) . . . . ?
C15 C19 C18 C17 -0.54(18) . . . . ?
C15 C19 C18 C23 -171.96(17) . . . . ?
C15 C16 C17 Sc1 -66.19(11) . . . . ?
C15 C16 C17 C18 -0.40(18) . . . . ?
C15 C16 C17 C22 175.15(17) . . . . ?
C18 C19 C15 Sc1 -65.81(11) . . . . ?
C18 C19 C15 C16 0.30(18) . . . . ?
C18 C19 C15 C20 173.55(17) . . . . ?
C13 C12 N3 Sc1 38.4(3) . . . . ?
C13 C12 N3 C7 -159.45(16) . . . . ?
C21 C16 C17 Sc1 118.15(17) . . . . ?
C21 C16 C17 C18 -176.07(16) . . . . ?
C21 C16 C17 C22 -0.5(3) . . . . ?
C24 C19 C15 Sc1 117.46(18) . . . . ?
C24 C19 C15 C16 -176.43(17) . . . . ?
C24 C19 C15 C20 -3.2(3) . . . . ?
C24 C19 C18 Sc1 -117.28(18) . . . . ?
C24 C19 C18 C17 176.23(17) . . . . ?
C24 C19 C18 C23 4.8(3) . . . . ?
C20 C15 C16 Sc1 120.35(17) . . . . ?
C20 C15 C16 C17 -173.47(16) . . . . ?
C20 C15 C16 C21 2.3(3) . . . . ?
C10 C9 N2 Sc1 -44.1(3) . . . . ?
C10 C9 N2 K1 50.18(16) . . . 3_666 ?
C10 C9 N2 C7 160.13(17) . . . . ?
C8 C7 N2 Sc1 -171.98(14) . . . . ?
C8 C7 N2 K1 101.46(15) . . . 3_666 ?
C8 C7 N2 C9 -5.4(2) . . . . ?
C8 C7 N3 Sc1 171.95(15) . . . . ?
C8 C7 N3 C12 2.0(2) . . . . ?
C14 C12 N3 Sc1 -84.0(2) . . . . ?
C14 C12 N3 C7 78.1(2) . . . . ?
C11 C9 C10 K1 -168.07(14) . . . 3_666 ?
C11 C9 N2 Sc1 77.8(3) . . . . ?
C11 C9 N2 K1 172.12(16) . . . 3_666 ?
C11 C9 N2 C7 -77.9(2) . . . . ?
C23 C18 C17 Sc1 -121.70(17) . . . . ?
C23 C18 C17 C16 172.24(16) . . . . ?
C23 C18 C17 C22 -3.3(3) . . . . ?
N1 C1 C6 F5 -3.9(2) . . . . ?
N1 C1 C6 C5 174.72(15) . . . . ?
N2 C7 N3 Sc1 -7.97(14) . . . . ?
N2 C7 N3 C12 -177.94(14) . . . . ?
N2 C9 C10 K1 -44.15(14) . . . 3_666 ?
N3 C7 N2 Sc1 7.94(14) . . . . ?
N3 C7 N2 K1 -78.62(14) . . . 3_666 ?
N3 C7 N2 C9 174.51(15) . . . . ?

_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 1.086
_oxdiff_exptl_absorpt_empirical_full_min 0.931
####################################################################### 
# 
# 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_exp_10683
_database_code_depnum_ccdc_archive 'CCDC 2385561'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H57 N3 Sc Si, C18 H36 K N2 O6'
_chemical_formula_sum            'C54 H93 K N5 O6 Sc Si'
_chemical_formula_weight         1020.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H N O K Si'
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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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                   10.8384(5)
_cell_length_b                   16.2978(8)
_cell_length_c                   17.2748(7)
_cell_angle_alpha                98.226(4)
_cell_angle_beta                 91.222(4)
_cell_angle_gamma                105.732(4)
_cell_volume                     2901.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.1070
_cell_measurement_theta_min      2.5510
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.1
_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  0.0989
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.032
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -15.00   0.50    7.67    --    9.50 -38.00 120.00  102
  2  ω      8.00  98.00   0.50    7.67    --    9.50  57.00  90.00  180
  3  ω    -29.00  90.00   0.50    7.67    --    9.50  77.00-120.00  238
  4  ω     29.00  79.00   0.50    7.67    --    9.50  57.00 120.00  100
  5  ω      9.00  98.00   0.50    7.67    --    9.50  57.00  30.00  178
  6  ω    -35.00  57.00   0.50    7.67    --   -9.60  57.00 -30.00  184
  7  ω    -40.00  46.00   0.50    7.67    --   -9.60  57.00-150.00  172
;
_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      -0.0403315000
_diffrn_orient_matrix_UB_12      -0.0359545000
_diffrn_orient_matrix_UB_13      0.0143428000
_diffrn_orient_matrix_UB_21      -0.0412858000
_diffrn_orient_matrix_UB_22      -0.0092608000
_diffrn_orient_matrix_UB_23      -0.0344302000
_diffrn_orient_matrix_UB_31      0.0361938000
_diffrn_orient_matrix_UB_32      -0.0267585000
_diffrn_orient_matrix_UB_33      -0.0183542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                7835
_reflns_number_total             10248
_reflns_odcompleteness_completeness 99.65
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.028
_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)+(0.0095P)²+0.5167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C21(H21), C24(H24), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C51(H51A,H51B), C53(H53A,H53B), C38(H38A,H38B), C54(H54A,
 H54B), C40(H40A,H40B), C47(H47A,H47B), C50(H50A,H50B), C43(H43A,H43B),
 C48(H48A,H48B), C39(H39A,H39B), C41(H41A,H41B), C46(H46A,H46B), C45(H45A,H45B),
  C49(H49A,H49B), C37(H37A,H37B), C44(H44A,H44B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C14(H14), C3(H3), C18(H18), C15(H15), C17(H17), C16(H16)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C34(H34A,H34B,H34C), C23(H23A,H23B,H23C),
 C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C22(H22A,H22B,
 H22C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C35(H35A,
 H35B,H35C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.35991(3) 0.21281(3) 0.37517(2) 0.01624(11) Uani 1 1 d . . . . .
K1 K 1.02020(4) 0.65039(3) 0.17579(2) 0.02418(13) Uani 1 1 d . . . . .
Si1 Si 0.34209(5) 0.32068(4) 0.25412(3) 0.01983(14) Uani 1 1 d . . . . .
H1B H 0.2878(18) 0.3089(14) 0.1720(11) 0.024 Uiso 1 1 d . U . . .
H1A H 0.2532(18) 0.3600(14) 0.2904(11) 0.024 Uiso 1 1 d . U . . .
O6 O 0.93360(13) 0.46714(10) 0.12553(8) 0.0252(3) Uani 1 1 d . . . . .
O5 O 0.84362(14) 0.57612(10) 0.04290(8) 0.0287(4) Uani 1 1 d . . . . .
O2 O 0.96426(14) 0.67233(10) 0.33506(8) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.92648(14) 0.78933(10) 0.24133(8) 0.0304(4) Uani 1 1 d . . . . .
O4 O 1.28416(14) 0.66606(11) 0.21364(9) 0.0345(4) Uani 1 1 d . . . . .
O3 O 1.21981(15) 0.75614(11) 0.09895(9) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.56123(15) 0.21400(12) 0.39905(9) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.32251(14) 0.20999(11) 0.25613(9) 0.0179(4) Uani 1 1 d . . . . .
N3 N 0.41248(16) 0.08755(11) 0.36314(9) 0.0230(4) Uani 1 1 d . . . . .
N5 N 1.08745(16) 0.53644(12) 0.27949(9) 0.0267(4) Uani 1 1 d . . . . .
N4 N 0.95070(18) 0.76536(12) 0.07232(10) 0.0306(5) Uani 1 1 d . . . . .
C1 C 0.28246(18) 0.15105(13) 0.18601(11) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.15087(18) 0.11495(13) 0.16207(11) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.48217(19) 0.41719(14) 0.23763(11) 0.0219(5) Uani 1 1 d . . . . .
C19 C 0.53632(19) 0.12899(15) 0.37677(11) 0.0231(5) Uani 1 1 d . . . . .
C29 C 0.16368(19) 0.16767(14) 0.45618(11) 0.0215(5) Uani 1 1 d . . . . .
C6 C 0.37478(18) 0.12656(14) 0.13730(11) 0.0216(5) Uani 1 1 d . . . . .
C4 C 0.2064(2) 0.04116(14) 0.04149(11) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.180901 0.005972 -0.008105 0.030 Uiso 1 1 calc R U . . .
C7 C 0.04796(18) 0.13422(14) 0.21423(11) 0.0219(5) Uani 1 1 d . . . . .
H7 H 0.090059 0.158636 0.267767 0.026 Uiso 1 1 calc R U . . .
C28 C 0.16894(18) 0.25141(15) 0.44067(11) 0.0212(5) Uani 1 1 d . . . . .
C27 C 0.27950(19) 0.31018(14) 0.48198(11) 0.0242(5) Uani 1 1 d . . . . .
C5 C 0.3341(2) 0.07307(14) 0.06605(11) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.396438 0.058103 0.033318 0.031 Uiso 1 1 calc R U . . .
C52 C 0.8187(2) 0.43574(15) 0.07574(12) 0.0280(5) Uani 1 1 d . . . . .
H52A H 0.743829 0.438951 0.106638 0.034 Uiso 1 1 calc R U . . .
H52B H 0.807697 0.374585 0.053377 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2714(2) 0.17457(15) 0.50687(11) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.5673(2) 0.47022(15) 0.29713(13) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.564593 0.454307 0.347998 0.034 Uiso 1 1 calc R U . . .
C21 C 0.69280(19) 0.27072(15) 0.40506(12) 0.0272(5) Uani 1 1 d . . . . .
H21 H 0.751044 0.240802 0.427693 0.033 Uiso 1 1 calc R U . . .
C3 C 0.11539(19) 0.06111(14) 0.09014(11) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.026846 0.037619 0.074223 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0093(2) 0.20175(16) 0.18689(13) 0.0305(5) Uani 1 1 d . . . . .
H9A H 0.059761 0.253619 0.182269 0.046 Uiso 1 1 calc R U . . .
H9B H -0.068520 0.216499 0.225056 0.046 Uiso 1 1 calc R U . . .
H9C H -0.056028 0.178502 0.135786 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4904(2) 0.44438(15) 0.16412(12) 0.0268(5) Uani 1 1 d . . . . .
H18 H 0.434357 0.409872 0.121608 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3679(2) -0.00514(14) 0.33368(12) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.430352 -0.019898 0.296096 0.033 Uiso 1 1 calc R U . . .
C31 C 0.34204(19) 0.26199(16) 0.52283(11) 0.0258(5) Uani 1 1 d . . . . .
C51 C 0.8250(2) 0.48839(15) 0.01081(12) 0.0304(5) Uani 1 1 d . . . . .
H51A H 0.896846 0.482527 -0.022007 0.036 Uiso 1 1 calc R U . . .
H51B H 0.744225 0.467242 -0.022792 0.036 Uiso 1 1 calc R U . . .
C53 C 0.9239(2) 0.42159(15) 0.19075(12) 0.0299(5) Uani 1 1 d . . . . .
H53A H 0.898852 0.358708 0.171854 0.036 Uiso 1 1 calc R U . . .
H53B H 0.856714 0.434812 0.224278 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6566(2) 0.54599(16) 0.28484(14) 0.0348(6) Uani 1 1 d . . . . .
H15 H 0.713887 0.580417 0.326874 0.042 Uiso 1 1 calc R U . . .
C10 C 0.51673(19) 0.15866(16) 0.16148(12) 0.0300(5) Uani 1 1 d . . . . .
H10 H 0.525929 0.183935 0.218272 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5781(2) 0.52029(16) 0.15146(14) 0.0338(6) Uani 1 1 d . . . . .
H17 H 0.580462 0.537382 0.101064 0.041 Uiso 1 1 calc R U . . .
C8 C -0.0596(2) 0.05293(15) 0.22201(13) 0.0301(5) Uani 1 1 d . . . . .
H8A H -0.108125 0.030238 0.171393 0.045 Uiso 1 1 calc R U . . .
H8B H -0.117273 0.067375 0.261351 0.045 Uiso 1 1 calc R U . . .
H8C H -0.022083 0.009233 0.238250 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8463(2) 0.81589(16) 0.18970(13) 0.0338(6) Uani 1 1 d . . . . .
H38A H 0.821287 0.866265 0.216562 0.041 Uiso 1 1 calc R U . . .
H38B H 0.767283 0.768498 0.173091 0.041 Uiso 1 1 calc R U . . .
C54 C 1.0505(2) 0.44711(15) 0.23785(13) 0.0306(5) Uani 1 1 d . . . . .
H54A H 1.046235 0.407441 0.276704 0.037 Uiso 1 1 calc R U . . .
H54B H 1.118338 0.439658 0.202277 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9673(2) 0.75831(16) 0.36804(12) 0.0332(6) Uani 1 1 d . . . . .
H40A H 1.056202 0.796234 0.370583 0.040 Uiso 1 1 calc R U . . .
H40B H 0.937904 0.759371 0.421949 0.040 Uiso 1 1 calc R U . . .
C47 C 1.3080(2) 0.58995(16) 0.23502(13) 0.0336(6) Uani 1 1 d . . . . .
H47A H 1.399935 0.601401 0.251394 0.040 Uiso 1 1 calc R U . . .
H47B H 1.286443 0.542921 0.189620 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8443(2) 0.62804(16) -0.01729(13) 0.0368(6) Uani 1 1 d . . . . .
H50A H 0.769520 0.600876 -0.055121 0.044 Uiso 1 1 calc R U . . .
H50B H 0.923489 0.632870 -0.045931 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0516(2) 0.08869(16) 0.43401(14) 0.0400(6) Uani 1 1 d . . . . .
H34A H 0.021747 0.085197 0.379371 0.060 Uiso 1 1 calc R U . . .
H34B H -0.018291 0.092439 0.468196 0.060 Uiso 1 1 calc R U . . .
H34C H 0.078480 0.037054 0.440028 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6620(2) 0.57096(16) 0.21208(15) 0.0372(6) Uani 1 1 d . . . . .
H16 H 0.722796 0.622561 0.203505 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7378(2) 0.29058(16) 0.32526(12) 0.0333(6) Uani 1 1 d . . . . .
H23A H 0.732013 0.236528 0.290330 0.050 Uiso 1 1 calc R U . . .
H23B H 0.827042 0.326468 0.331138 0.050 Uiso 1 1 calc R U . . .
H23C H 0.683264 0.321526 0.302903 0.050 Uiso 1 1 calc R U . . .
C43 C 1.0622(2) 0.79757(16) 0.02623(13) 0.0366(6) Uani 1 1 d . . . . .
H43A H 1.048529 0.845892 0.001556 0.044 Uiso 1 1 calc R U . . .
H43B H 1.065929 0.750890 -0.016377 0.044 Uiso 1 1 calc R U . . .
C48 C 1.2264(2) 0.56377(17) 0.30145(13) 0.0358(6) Uani 1 1 d . . . . .
H48A H 1.250719 0.515743 0.321015 0.043 Uiso 1 1 calc R U . . .
H48B H 1.244726 0.613002 0.344833 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6424(2) 0.08405(17) 0.36857(15) 0.0367(6) Uani 1 1 d . . . . .
H20A H 0.604786 0.022526 0.349146 0.055 Uiso 1 1 calc R U . . .
H20B H 0.687843 0.090930 0.419761 0.055 Uiso 1 1 calc R U . . .
H20C H 0.702877 0.109728 0.331523 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3162(3) 0.40642(16) 0.48561(14) 0.0407(6) Uani 1 1 d . . . . .
H32A H 0.407093 0.430542 0.503092 0.061 Uiso 1 1 calc R U . . .
H32B H 0.263601 0.431042 0.522620 0.061 Uiso 1 1 calc R U . . .
H32C H 0.301701 0.420478 0.433482 0.061 Uiso 1 1 calc R U . . .
C39 C 0.8819(2) 0.78983(16) 0.31839(12) 0.0343(6) Uani 1 1 d . . . . .
H39A H 0.792861 0.752164 0.316273 0.041 Uiso 1 1 calc R U . . .
H39B H 0.881894 0.849122 0.341191 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0633(2) 0.27626(17) 0.39997(12) 0.0337(6) Uani 1 1 d . . . . .
H33A H 0.098381 0.308508 0.357951 0.051 Uiso 1 1 calc R U . . .
H33B H 0.026585 0.312381 0.437829 0.051 Uiso 1 1 calc R U . . .
H33C H -0.003850 0.224059 0.377655 0.051 Uiso 1 1 calc R U . . .
C41 C 1.0215(2) 0.63219(18) 0.38783(12) 0.0385(6) Uani 1 1 d . . . . .
H41A H 0.975703 0.630696 0.436816 0.046 Uiso 1 1 calc R U . . .
H41B H 1.112233 0.665510 0.401160 0.046 Uiso 1 1 calc R U . . .
C46 C 1.3742(2) 0.70430(17) 0.16136(14) 0.0402(6) Uani 1 1 d . . . . .
H46A H 1.371113 0.662387 0.113330 0.048 Uiso 1 1 calc R U . . .
H46B H 1.462196 0.720941 0.186553 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7020(2) 0.35438(17) 0.45939(13) 0.0378(6) Uani 1 1 d . . . . .
H22A H 0.636977 0.380598 0.442062 0.057 Uiso 1 1 calc R U . . .
H22B H 0.787659 0.394174 0.458231 0.057 Uiso 1 1 calc R U . . .
H22C H 0.687428 0.342353 0.512934 0.057 Uiso 1 1 calc R U . . .
C45 C 1.3420(2) 0.78178(17) 0.14078(15) 0.0419(6) Uani 1 1 d . . . . .
H45A H 1.340259 0.822145 0.189090 0.050 Uiso 1 1 calc R U . . .
H45B H 1.408215 0.811843 0.108053 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4566(2) 0.2971(2) 0.58151(13) 0.0481(8) Uani 1 1 d . . . . .
H36A H 0.516732 0.261958 0.572051 0.072 Uiso 1 1 calc R U . . .
H36B H 0.427513 0.295166 0.634728 0.072 Uiso 1 1 calc R U . . .
H36C H 0.499568 0.356897 0.575755 0.072 Uiso 1 1 calc R U . . .
C49 C 0.8384(2) 0.71619(17) 0.01934(13) 0.0397(6) Uani 1 1 d . . . . .
H49A H 0.830158 0.749821 -0.022933 0.048 Uiso 1 1 calc R U . . .
H49B H 0.760238 0.709882 0.049138 0.048 Uiso 1 1 calc R U . . .
C37 C 0.9200(2) 0.83957(16) 0.11919(13) 0.0344(6) Uani 1 1 d . . . . .
H37A H 0.868624 0.864053 0.085536 0.041 Uiso 1 1 calc R U . . .
H37B H 1.000922 0.884760 0.137043 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2385(2) -0.02580(16) 0.28957(14) 0.0378(6) Uani 1 1 d . . . . .
H26A H 0.177773 -0.006473 0.323954 0.057 Uiso 1 1 calc R U . . .
H26B H 0.206588 -0.088219 0.272504 0.057 Uiso 1 1 calc R U . . .
H26C H 0.247186 0.003901 0.243662 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3584(3) -0.06138(17) 0.39815(15) 0.0465(7) Uani 1 1 d . . . . .
H25A H 0.439604 -0.043845 0.430242 0.070 Uiso 1 1 calc R U . . .
H25B H 0.341123 -0.121996 0.374337 0.070 Uiso 1 1 calc R U . . .
H25C H 0.288521 -0.054341 0.431216 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3027(3) 0.10379(19) 0.54427(14) 0.0463(7) Uani 1 1 d . . . . .
H35A H 0.231928 0.050808 0.531807 0.069 Uiso 1 1 calc R U . . .
H35B H 0.314583 0.121233 0.601236 0.069 Uiso 1 1 calc R U . . .
H35C H 0.381753 0.093374 0.524059 0.069 Uiso 1 1 calc R U . . .
C44 C 1.1890(2) 0.82799(16) 0.07285(14) 0.0392(6) Uani 1 1 d . . . . .
H44A H 1.256807 0.855922 0.039993 0.047 Uiso 1 1 calc R U . . .
H44B H 1.184441 0.871015 0.118583 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5823(2) 0.08568(19) 0.15181(15) 0.0471(7) Uani 1 1 d . . . . .
H11A H 0.535296 0.038932 0.178881 0.071 Uiso 1 1 calc R U . . .
H11B H 0.670895 0.107801 0.174388 0.071 Uiso 1 1 calc R U . . .
H11C H 0.582555 0.063701 0.095976 0.071 Uiso 1 1 calc R U . . .
C42 C 1.0147(2) 0.54160(17) 0.35017(13) 0.0374(6) Uani 1 1 d . . . . .
H42A H 1.047621 0.512340 0.389075 0.045 Uiso 1 1 calc R U . . .
H42B H 0.923533 0.509751 0.336133 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5851(2) 0.22945(18) 0.11605(16) 0.0487(7) Uani 1 1 d . . . . .
H12A H 0.575346 0.206824 0.059895 0.073 Uiso 1 1 calc R U . . .
H12B H 0.676501 0.249160 0.133172 0.073 Uiso 1 1 calc R U . . .
H12C H 0.547358 0.277953 0.125838 0.073 Uiso 1 1 calc R U . . .
H H 0.4138(17) 0.3275(12) 0.3453(10) 0.014(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N2 2.2064(16) . ?
Sc1 N1 2.0790(15) . ?
Sc1 N3 2.2471(18) . ?
Sc1 C29 2.5684(19) . ?
Sc1 C28 2.5618(19) . ?
Sc1 C27 2.581(2) . ?
Sc1 C30 2.5806(19) . ?
Sc1 C31 2.590(2) . ?
Sc1 H 1.950(19) . ?
K1 O6 2.8736(16) . ?
K1 O5 2.8564(14) . ?
K1 O2 2.8237(14) . ?
K1 O1 2.8292(16) . ?
K1 O4 2.8554(15) . ?
K1 O3 2.8580(16) . ?
K1 N5 2.9699(18) . ?
K1 N4 2.9899(18) . ?
Si1 H1B 1.491(18) . ?
Si1 H1A 1.406(19) . ?
Si1 N1 1.7637(18) . ?
Si1 C13 1.927(2) . ?
Si1 H 1.716(17) . ?
O6 C52 1.426(2) . ?
O6 C53 1.426(2) . ?
O5 C51 1.416(3) . ?
O5 C50 1.430(3) . ?
O2 C40 1.426(3) . ?
O2 C41 1.418(3) . ?
O1 C38 1.421(3) . ?
O1 C39 1.425(2) . ?
O4 C47 1.429(3) . ?
O4 C46 1.423(3) . ?
O3 C45 1.423(3) . ?
O3 C44 1.429(3) . ?
N2 C19 1.334(3) . ?
N2 C21 1.466(3) . ?
N1 C1 1.413(2) . ?
N3 C19 1.328(3) . ?
N3 C24 1.466(3) . ?
N5 C54 1.473(3) . ?
N5 C48 1.475(3) . ?
N5 C42 1.472(3) . ?
N4 C43 1.478(3) . ?
N4 C49 1.475(3) . ?
N4 C37 1.476(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.423(3) . ?
C2 C7 1.519(3) . ?
C2 C3 1.395(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.401(3) . ?
C19 C20 1.520(3) . ?
C29 C28 1.415(3) . ?
C29 C30 1.414(3) . ?
C29 C34 1.507(3) . ?
C6 C5 1.390(3) . ?
C6 C10 1.513(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C4 C3 1.384(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.525(3) . ?
C7 C8 1.534(3) . ?
C28 C27 1.417(3) . ?
C28 C33 1.506(3) . ?
C27 C31 1.415(3) . ?
C27 C32 1.502(3) . ?
C5 H5 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.499(3) . ?
C30 C31 1.407(3) . ?
C30 C35 1.510(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.521(3) . ?
C21 C22 1.518(3) . ?
C3 H3 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.389(3) . ?
C24 H24 1.0000 . ?
C24 C26 1.512(3) . ?
C24 C25 1.529(3) . ?
C31 C36 1.514(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.504(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(4) . ?
C10 C12 1.522(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.510(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.485(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.503(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.503(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.501(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.508(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.485(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N2 Sc1 N3 60.41(6) . . ?
N2 Sc1 C29 129.94(6) . . ?
N2 Sc1 C28 142.32(6) . . ?
N2 Sc1 C27 112.95(7) . . ?
N2 Sc1 C30 98.69(6) . . ?
N2 Sc1 C31 89.99(6) . . ?
N2 Sc1 H 91.4(5) . . ?
N1 Sc1 N2 110.37(6) . . ?
N1 Sc1 N3 96.22(6) . . ?
N1 Sc1 C29 116.44(6) . . ?
N1 Sc1 C28 104.81(6) . . ?
N1 Sc1 C27 122.63(7) . . ?
N1 Sc1 C30 147.65(7) . . ?
N1 Sc1 C31 154.30(7) . . ?
N1 Sc1 H 68.0(5) . . ?
N3 Sc1 C29 97.01(7) . . ?
N3 Sc1 C28 128.91(7) . . ?
N3 Sc1 C27 137.66(7) . . ?
N3 Sc1 C30 85.73(7) . . ?
N3 Sc1 C31 107.72(7) . . ?
N3 Sc1 H 141.5(5) . . ?
C29 Sc1 C27 52.94(7) . . ?
C29 Sc1 C30 31.88(6) . . ?
C29 Sc1 C31 52.54(6) . . ?
C29 Sc1 H 121.5(5) . . ?
C28 Sc1 C29 32.01(7) . . ?
C28 Sc1 C27 31.98(7) . . ?
C28 Sc1 C30 52.75(6) . . ?
C28 Sc1 C31 52.57(6) . . ?
C28 Sc1 H 89.5(5) . . ?
C27 Sc1 C31 31.75(7) . . ?
C27 Sc1 H 75.2(5) . . ?
C30 Sc1 C27 52.68(7) . . ?
C30 Sc1 C31 31.58(7) . . ?
C30 Sc1 H 126.7(5) . . ?
C31 Sc1 H 97.0(5) . . ?
O6 K1 N5 61.98(4) . . ?
O6 K1 N4 118.13(5) . . ?
O5 K1 O6 58.13(4) . . ?
O5 K1 O3 98.36(4) . . ?
O5 K1 N5 119.48(5) . . ?
O5 K1 N4 60.56(5) . . ?
O2 K1 O6 104.44(4) . . ?
O2 K1 O5 127.64(4) . . ?
O2 K1 O1 58.81(4) . . ?
O2 K1 O4 92.65(4) . . ?
O2 K1 O3 128.55(5) . . ?
O2 K1 N5 60.99(5) . . ?
O2 K1 N4 118.55(5) . . ?
O1 K1 O6 140.46(4) . . ?
O1 K1 O5 101.55(4) . . ?
O1 K1 O4 116.32(5) . . ?
O1 K1 O3 94.13(5) . . ?
O1 K1 N5 119.48(5) . . ?
O1 K1 N4 60.09(4) . . ?
O4 K1 O6 98.81(5) . . ?
O4 K1 O5 135.83(5) . . ?
O4 K1 O3 58.92(5) . . ?
O4 K1 N5 60.61(5) . . ?
O4 K1 N4 119.76(5) . . ?
O3 K1 O6 120.55(4) . . ?
O3 K1 N5 118.96(5) . . ?
O3 K1 N4 61.46(5) . . ?
N5 K1 N4 179.49(5) . . ?
H1B Si1 H1A 97.3(11) . . ?
H1B Si1 H 174.3(10) . . ?
H1A Si1 H 88.3(10) . . ?
N1 Si1 H1B 95.4(8) . . ?
N1 Si1 H1A 119.0(8) . . ?
N1 Si1 C13 135.42(8) . . ?
N1 Si1 H 80.7(6) . . ?
C13 Si1 H1B 92.1(8) . . ?
C13 Si1 H1A 103.4(8) . . ?
C13 Si1 H 87.7(6) . . ?
C52 O6 K1 116.58(12) . . ?
C53 O6 K1 111.07(12) . . ?
C53 O6 C52 110.27(16) . . ?
C51 O5 K1 119.36(12) . . ?
C51 O5 C50 111.31(16) . . ?
C50 O5 K1 116.85(12) . . ?
C40 O2 K1 114.97(12) . . ?
C41 O2 K1 118.60(12) . . ?
C41 O2 C40 111.60(16) . . ?
C38 O1 K1 115.42(12) . . ?
C38 O1 C39 112.38(16) . . ?
C39 O1 K1 118.48(13) . . ?
C47 O4 K1 114.38(12) . . ?
C46 O4 K1 116.71(13) . . ?
C46 O4 C47 112.11(17) . . ?
C45 O3 K1 114.22(13) . . ?
C45 O3 C44 111.28(18) . . ?
C44 O3 K1 114.71(12) . . ?
C19 N2 Sc1 92.91(12) . . ?
C19 N2 C21 121.36(17) . . ?
C21 N2 Sc1 141.90(14) . . ?
Si1 N1 Sc1 100.10(7) . . ?
C1 N1 Sc1 140.90(14) . . ?
C1 N1 Si1 118.84(13) . . ?
C19 N3 Sc1 91.30(13) . . ?
C19 N3 C24 122.08(17) . . ?
C24 N3 Sc1 144.77(13) . . ?
C54 N5 K1 108.90(11) . . ?
C54 N5 C48 109.68(17) . . ?
C48 N5 K1 110.63(13) . . ?
C42 N5 K1 108.08(13) . . ?
C42 N5 C54 109.55(18) . . ?
C42 N5 C48 109.98(17) . . ?
C43 N4 K1 108.07(13) . . ?
C49 N4 K1 109.68(14) . . ?
C49 N4 C43 110.01(17) . . ?
C49 N4 C37 109.11(18) . . ?
C37 N4 K1 110.96(12) . . ?
C37 N4 C43 108.99(19) . . ?
N1 C1 C2 121.52(17) . . ?
N1 C1 C6 120.32(17) . . ?
C2 C1 C6 118.16(17) . . ?
C1 C2 C7 120.45(17) . . ?
C3 C2 C1 119.78(17) . . ?
C3 C2 C7 119.77(17) . . ?
C14 C13 Si1 123.97(16) . . ?
C14 C13 C18 116.1(2) . . ?
C18 C13 Si1 119.28(15) . . ?
N2 C19 C20 122.07(19) . . ?
N3 C19 N2 114.65(18) . . ?
N3 C19 C20 123.3(2) . . ?
C28 C29 Sc1 73.74(11) . . ?
C28 C29 C34 125.41(19) . . ?
C30 C29 Sc1 74.54(11) . . ?
C30 C29 C28 107.74(19) . . ?
C30 C29 C34 126.1(2) . . ?
C34 C29 Sc1 125.48(14) . . ?
C1 C6 C10 121.01(17) . . ?
C5 C6 C1 119.51(18) . . ?
C5 C6 C10 119.47(18) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.94(18) . . ?
C3 C4 H4 120.5 . . ?
C2 C7 H7 107.3 . . ?
C2 C7 C9 112.28(16) . . ?
C2 C7 C8 112.57(18) . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 109.83(17) . . ?
C8 C7 H7 107.3 . . ?
C29 C28 Sc1 74.25(11) . . ?
C29 C28 C27 108.29(17) . . ?
C29 C28 C33 125.6(2) . . ?
C27 C28 Sc1 74.77(11) . . ?
C27 C28 C33 125.2(2) . . ?
C33 C28 Sc1 125.61(13) . . ?
C28 C27 Sc1 73.25(11) . . ?
C28 C27 C32 125.4(2) . . ?
C31 C27 Sc1 74.46(12) . . ?
C31 C27 C28 107.36(19) . . ?
C31 C27 C32 127.1(2) . . ?
C32 C27 Sc1 121.33(14) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.01(19) . . ?
C4 C5 H5 119.0 . . ?
O6 C52 H52A 109.6 . . ?
O6 C52 H52B 109.6 . . ?
O6 C52 C51 110.10(18) . . ?
H52A C52 H52B 108.2 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C29 C30 Sc1 73.58(11) . . ?
C29 C30 C35 127.5(2) . . ?
C31 C30 Sc1 74.57(12) . . ?
C31 C30 C29 108.08(19) . . ?
C31 C30 C35 124.3(2) . . ?
C35 C30 Sc1 121.77(14) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 H14 118.8 . . ?
N2 C21 H21 108.4 . . ?
N2 C21 C23 111.64(17) . . ?
N2 C21 C22 110.37(17) . . ?
C23 C21 H21 108.4 . . ?
C22 C21 H21 108.4 . . ?
C22 C21 C23 109.6(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.44(18) . . ?
C4 C3 H3 119.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
N3 C24 H24 108.1 . . ?
N3 C24 C26 109.60(18) . . ?
N3 C24 C25 113.39(18) . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 109.43(19) . . ?
C25 C24 H24 108.1 . . ?
C27 C31 Sc1 73.79(11) . . ?
C27 C31 C36 127.0(2) . . ?
C30 C31 Sc1 73.85(11) . . ?
C30 C31 C27 108.53(18) . . ?
C30 C31 C36 124.1(2) . . ?
C36 C31 Sc1 123.72(14) . . ?
O5 C51 C52 109.58(17) . . ?
O5 C51 H51A 109.8 . . ?
O5 C51 H51B 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O6 C53 H53A 109.6 . . ?
O6 C53 H53B 109.6 . . ?
O6 C53 C54 110.19(18) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C11 112.3(2) . . ?
C6 C10 C12 111.34(19) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.77(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C38 H38A 110.0 . . ?
O1 C38 H38B 110.0 . . ?
O1 C38 C37 108.32(18) . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
N5 C54 C53 114.37(18) . . ?
N5 C54 H54A 108.7 . . ?
N5 C54 H54B 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
O2 C40 H40A 109.9 . . ?
O2 C40 H40B 109.9 . . ?
O2 C40 C39 109.00(18) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
O4 C47 H47A 110.0 . . ?
O4 C47 H47B 110.0 . . ?
O4 C47 C48 108.57(18) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
O5 C50 H50A 109.9 . . ?
O5 C50 H50B 109.9 . . ?
O5 C50 C49 109.13(18) . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C43 H43A 108.6 . . ?
N4 C43 H43B 108.6 . . ?
N4 C43 C44 114.50(18) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
N5 C48 C47 113.54(17) . . ?
N5 C48 H48A 108.9 . . ?
N5 C48 H48B 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C39 C40 109.31(18) . . ?
O1 C39 H39A 109.8 . . ?
O1 C39 H39B 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C41 H41A 109.8 . . ?
O2 C41 H41B 109.8 . . ?
O2 C41 C42 109.23(18) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
O4 C46 H46A 109.9 . . ?
O4 C46 H46B 109.9 . . ?
O4 C46 C45 108.98(19) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C45 C46 109.3(2) . . ?
O3 C45 H45A 109.8 . . ?
O3 C45 H45B 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C49 C50 114.43(19) . . ?
N4 C49 H49A 108.7 . . ?
N4 C49 H49B 108.7 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N4 C37 C38 112.94(19) . . ?
N4 C37 H37A 109.0 . . ?
N4 C37 H37B 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C44 C43 109.5(2) . . ?
O3 C44 H44A 109.8 . . ?
O3 C44 H44B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C42 C41 114.4(2) . . ?
N5 C42 H42A 108.7 . . ?
N5 C42 H42B 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Sc1 N2 C19 N3 -8.30(17) . . . . ?
Sc1 N2 C19 C20 172.18(17) . . . . ?
Sc1 N2 C21 C23 -71.2(3) . . . . ?
Sc1 N2 C21 C22 51.0(3) . . . . ?
Sc1 N1 C1 C2 87.8(2) . . . . ?
Sc1 N1 C1 C6 -92.4(2) . . . . ?
Sc1 N3 C19 N2 8.14(17) . . . . ?
Sc1 N3 C19 C20 -172.34(18) . . . . ?
Sc1 N3 C24 C26 5.2(3) . . . . ?
Sc1 N3 C24 C25 -117.4(2) . . . . ?
Sc1 C29 C28 C27 -67.62(13) . . . . ?
Sc1 C29 C28 C33 122.83(19) . . . . ?
Sc1 C29 C30 C31 67.18(14) . . . . ?
Sc1 C29 C30 C35 -117.8(2) . . . . ?
Sc1 C28 C27 C31 -67.21(13) . . . . ?
Sc1 C28 C27 C32 116.9(2) . . . . ?
Sc1 C27 C31 C30 -66.24(14) . . . . ?
Sc1 C27 C31 C36 120.3(2) . . . . ?
Sc1 C30 C31 C27 66.20(14) . . . . ?
Sc1 C30 C31 C36 -120.1(2) . . . . ?
K1 O6 C52 C51 47.7(2) . . . . ?
K1 O6 C53 C54 -56.03(19) . . . . ?
K1 O5 C51 C52 41.8(2) . . . . ?
K1 O5 C50 C49 -49.0(2) . . . . ?
K1 O2 C40 C39 53.6(2) . . . . ?
K1 O2 C41 C42 -43.3(2) . . . . ?
K1 O1 C38 C37 -57.1(2) . . . . ?
K1 O1 C39 C40 39.1(2) . . . . ?
K1 O4 C47 C48 -55.1(2) . . . . ?
K1 O4 C46 C45 44.3(2) . . . . ?
K1 O3 C45 C46 52.4(2) . . . . ?
K1 O3 C44 C43 -50.8(2) . . . . ?
K1 N5 C54 C53 -40.3(2) . . . . ?
K1 N5 C48 C47 -40.8(2) . . . . ?
K1 N5 C42 C41 -48.4(2) . . . . ?
K1 N4 C43 C44 -45.0(2) . . . . ?
K1 N4 C49 C50 -44.1(2) . . . . ?
K1 N4 C37 C38 -38.5(2) . . . . ?
Si1 N1 C1 C2 -86.4(2) . . . . ?
Si1 N1 C1 C6 93.4(2) . . . . ?
Si1 C13 C14 C15 -171.24(17) . . . . ?
Si1 C13 C18 C17 170.96(17) . . . . ?
O6 C52 C51 O5 -58.0(2) . . . . ?
O6 C53 C54 N5 68.6(2) . . . . ?
O5 C50 C49 N4 64.0(3) . . . . ?
O2 C40 C39 O1 -60.5(2) . . . . ?
O2 C41 C42 N5 63.5(3) . . . . ?
O1 C38 C37 N4 64.7(3) . . . . ?
O4 C47 C48 N5 65.8(3) . . . . ?
O4 C46 C45 O3 -64.3(3) . . . . ?
N1 C1 C2 C7 -4.1(3) . . . . ?
N1 C1 C2 C3 176.10(19) . . . . ?
N1 C1 C6 C5 -175.73(19) . . . . ?
N1 C1 C6 C10 3.6(3) . . . . ?
N4 C43 C44 O3 67.3(3) . . . . ?
C1 C2 C7 C9 101.8(2) . . . . ?
C1 C2 C7 C8 -133.7(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C6 C5 C4 -1.5(3) . . . . ?
C1 C6 C10 C11 132.2(2) . . . . ?
C1 C6 C10 C12 -104.3(2) . . . . ?
C2 C1 C6 C5 4.2(3) . . . . ?
C2 C1 C6 C10 -176.51(19) . . . . ?
C13 Si1 N1 Sc1 92.37(12) . . . . ?
C13 Si1 N1 C1 -91.34(17) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C13 C18 C17 C16 0.9(3) . . . . ?
C19 N2 C21 C23 79.7(2) . . . . ?
C19 N2 C21 C22 -158.15(19) . . . . ?
C19 N3 C24 C26 -153.87(18) . . . . ?
C19 N3 C24 C25 83.5(2) . . . . ?
C29 C28 C27 Sc1 67.27(13) . . . . ?
C29 C28 C27 C31 0.1(2) . . . . ?
C29 C28 C27 C32 -175.84(19) . . . . ?
C29 C30 C31 Sc1 -66.52(13) . . . . ?
C29 C30 C31 C27 -0.3(2) . . . . ?
C29 C30 C31 C36 173.36(18) . . . . ?
C6 C1 C2 C7 176.04(18) . . . . ?
C6 C1 C2 C3 -3.8(3) . . . . ?
C7 C2 C3 C4 -179.15(19) . . . . ?
C28 C29 C30 Sc1 -66.83(13) . . . . ?
C28 C29 C30 C31 0.4(2) . . . . ?
C28 C29 C30 C35 175.42(19) . . . . ?
C28 C27 C31 Sc1 66.40(13) . . . . ?
C28 C27 C31 C30 0.2(2) . . . . ?
C28 C27 C31 C36 -173.28(19) . . . . ?
C5 C6 C10 C11 -48.5(3) . . . . ?
C5 C6 C10 C12 75.1(3) . . . . ?
C5 C4 C3 C2 2.1(3) . . . . ?
C52 O6 C53 C54 173.17(18) . . . . ?
C30 C29 C28 Sc1 67.36(13) . . . . ?
C30 C29 C28 C27 -0.3(2) . . . . ?
C30 C29 C28 C33 -169.81(18) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C21 N2 C19 N3 -170.79(16) . . . . ?
C21 N2 C19 C20 9.7(3) . . . . ?
C3 C2 C7 C9 -78.4(2) . . . . ?
C3 C2 C7 C8 46.2(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C18 C17 C16 C15 -0.7(3) . . . . ?
C24 N3 C19 N2 176.26(17) . . . . ?
C24 N3 C19 C20 -4.2(3) . . . . ?
C51 O5 C50 C49 169.10(19) . . . . ?
C53 O6 C52 C51 175.50(17) . . . . ?
C10 C6 C5 C4 179.2(2) . . . . ?
C38 O1 C39 C40 177.88(19) . . . . ?
C54 N5 C48 C47 79.4(2) . . . . ?
C54 N5 C42 C41 -166.97(19) . . . . ?
C40 O2 C41 C42 179.60(18) . . . . ?
C47 O4 C46 C45 179.00(19) . . . . ?
C50 O5 C51 C52 -177.35(17) . . . . ?
C34 C29 C28 Sc1 -122.30(19) . . . . ?
C34 C29 C28 C27 170.08(19) . . . . ?
C34 C29 C28 C33 0.5(3) . . . . ?
C34 C29 C30 Sc1 122.9(2) . . . . ?
C34 C29 C30 C31 -169.90(19) . . . . ?
C34 C29 C30 C35 5.2(3) . . . . ?
C43 N4 C49 C50 74.6(2) . . . . ?
C43 N4 C37 C38 -157.40(19) . . . . ?
C48 N5 C54 C53 -161.52(18) . . . . ?
C48 N5 C42 C41 72.4(2) . . . . ?
C32 C27 C31 Sc1 -117.8(2) . . . . ?
C32 C27 C31 C30 175.97(19) . . . . ?
C32 C27 C31 C36 2.5(3) . . . . ?
C39 O1 C38 C37 162.85(19) . . . . ?
C33 C28 C27 Sc1 -123.12(19) . . . . ?
C33 C28 C27 C31 169.67(18) . . . . ?
C33 C28 C27 C32 -6.2(3) . . . . ?
C41 O2 C40 C39 -167.59(18) . . . . ?
C46 O4 C47 C48 169.09(18) . . . . ?
C45 O3 C44 C43 177.64(18) . . . . ?
C49 N4 C43 C44 -164.8(2) . . . . ?
C49 N4 C37 C38 82.4(2) . . . . ?
C37 N4 C43 C44 75.7(2) . . . . ?
C37 N4 C49 C50 -165.85(19) . . . . ?
C35 C30 C31 Sc1 118.2(2) . . . . ?
C35 C30 C31 C27 -175.58(18) . . . . ?
C35 C30 C31 C36 -1.9(3) . . . . ?
C44 O3 C45 C46 -175.70(18) . . . . ?
C42 N5 C54 C53 77.7(2) . . . . ?
C42 N5 C48 C47 -160.1(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 3.815
_oxdiff_exptl_absorpt_empirical_full_min 0.239
####################################################################### 
# 
# 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_exp_10447
_database_code_depnum_ccdc_archive 'CCDC 2385563'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C34 H58 N4 O Sc Si, C18 H36 K N2 O6, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H110 K N6 O9 Sc Si'
_chemical_formula_weight         1171.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H N O K Si'
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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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                   13.0622(2)
_cell_length_b                   16.5088(3)
_cell_length_c                   18.0613(3)
_cell_angle_alpha                111.056(2)
_cell_angle_beta                 97.391(2)
_cell_angle_gamma                105.329(2)
_cell_volume                     3395.47(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22241
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.4270
_cell_measurement_theta_min      2.5040
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.1
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.082
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  30.00   0.50    3.10    --   -9.60 -77.00 120.00  136
  2  ω    -49.00  80.00   0.50    3.10    --   -9.60  38.00 -60.00  258
  3  ω     12.00  98.00   0.50    3.10    --    9.60  57.00  60.00  172
  4  ω     -6.00  89.00   0.50    3.10    --    9.60  57.00 -30.00  190
  5  ω    -17.00  60.00   0.50    3.10    --    9.60  77.00  90.00  154
  6  ω    -17.00  95.00   0.50    3.10    --    9.60  57.00-150.00  224
  7  ω     43.00  68.00   0.50    3.10    --    9.60  57.00 150.00   50
;
_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      0.0450823000
_diffrn_orient_matrix_UB_12      -0.0162887000
_diffrn_orient_matrix_UB_13      -0.0026549000
_diffrn_orient_matrix_UB_21      -0.0075996000
_diffrn_orient_matrix_UB_22      -0.0068013000
_diffrn_orient_matrix_UB_23      -0.0416719000
_diffrn_orient_matrix_UB_31      0.0358975000
_diffrn_orient_matrix_UB_32      0.0455741000
_diffrn_orient_matrix_UB_33      0.0119895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                12508
_reflns_number_total             15542
_reflns_odcompleteness_completeness 99.71
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         15542
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²+2.0492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-O8
 2.5 with sigma of 0.02
 C57B-C60B
 2.5 with sigma of 0.02
 C53-C56
 2.5 with sigma of 0.02
 O8-C55
 2.5 with sigma of 0.02
 O8-C53 = C54-C53 = C54-C55 = C55-C56 = O8-C56
 1.54 with sigma of 0.02
 O9-C60B = C59B-C60B = C58B-C59B = C57B-C58B = O9-C57B
 1.54 with sigma of 0.02
 C56-C54
 2.5 with sigma of 0.02
 O9-C59B
 2.5 with sigma of 0.02
 C55-C53
 2.5 with sigma of 0.02
 C58B-O9
 2.5 with sigma of 0.02
 C60B-C58B
 2.5 with sigma of 0.02
 C59B-C57B
 2.5 with sigma of 0.02
 C59A-C57A
 2.5 with sigma of 0.02
 C58A-O9
 2.5 with sigma of 0.02
 C60A-C58A
 2.5 with sigma of 0.02
 O9-C57A = O9-C60A = C59A-C60A = C58A-C59A
 1.54 with sigma of 0.02
 C58A-C57A
 1.54 with sigma of 0.02
 C57A-C60A
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C13, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C60B \\sim C59B \\sim C58B \\sim C57B: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
C55 \\sim C54 \\sim C53 \\sim C56: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C17A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
C14 \\sim C20B: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C20A \\sim C18 \\sim C20B: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C59A \\sim C60A \\sim C57A \\sim C58A: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
C58A \\sim C59A \\sim C57A: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C58A \\sim C59A \\sim C57A \\sim C60A: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
Uanis(O9) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C58B)
\\sim Ueq, Uanis(C57B) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C17A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C20B) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C59A)
\\sim Ueq, Uanis(C58A) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Sof(H15A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(H15)=Sof(H18)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C59A)=
 Sof(H59C)=Sof(H59D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=1-FVAR(2)
 Sof(C58B)=Sof(H58A)=Sof(H58B)=Sof(C60B)=Sof(H60A)=Sof(H60B)=Sof(C57B)=
 Sof(H57A)=Sof(H57B)=Sof(C59B)=Sof(H59A)=Sof(H59B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C15(H15A), C15(H15), C18(H18), C18(H18A)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C48(H48A,H48B), C36(H36A,H36B), C38(H38A,H38B), C35(H35A,
 H35B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C39(H39A,H39B),
 C42(H42A,H42B), C43(H43A,H43B), C46(H46A,H46B), C45(H45A,H45B), C41(H41A,H41B),
  C44(H44A,H44B), C52(H52A,H52B), C40(H40A,H40B), C51(H51A,H51B), C53(H53A,
 H53B), C58B(H58A,H58B), C60B(H60A,H60B), C57B(H57A,H57B), C59B(H59A,H59B),
 C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B), C57A(H57C,H57D), C60A(H60C,
 H60D), C59A(H59C,H59D), C58A(H58C,H58D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C32(H32A,H32B,
 H32C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C12(H12A,
 H12B,H12C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C17A(H17A,H17B,
 H17C), C20B(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C17B(H17D,H17E,H17F),
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.84181(3) 0.75621(2) 0.06243(2) 0.02297(10) Uani 1 1 d . . . . .
K1 K 0.42459(4) 0.67673(3) 0.48048(3) 0.03029(12) Uani 1 1 d . . . . .
Si1 Si 0.54038(5) 0.80630(4) 0.19225(4) 0.02817(14) Uani 1 1 d . . . . .
O1 O 0.69853(11) 0.77416(9) 0.09144(8) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.49614(16) 0.65075(13) 0.34137(11) 0.0475(4) Uani 1 1 d . . . . .
N1 N 0.81210(13) 0.74714(11) 0.17455(9) 0.0228(3) Uani 1 1 d . . . . .
N4 N 0.65455(14) 0.77870(12) 0.21385(10) 0.0266(3) Uani 1 1 d . . . . .
O3 O 0.65384(14) 0.73492(13) 0.49121(13) 0.0530(5) Uani 1 1 d . . . . .
O6 O 0.25622(16) 0.73975(13) 0.43465(12) 0.0495(4) Uani 1 1 d . . . . .
O4 O 0.30077(17) 0.48731(13) 0.43966(12) 0.0544(5) Uani 1 1 d . . . . .
O7 O 0.43068(18) 0.85541(13) 0.57580(12) 0.0578(5) Uani 1 1 d . . . . .
N3 N 0.91463(18) 0.89891(13) 0.07928(13) 0.0422(5) Uani 1 1 d . . . . .
O5 O 0.4258(2) 0.60470(14) 0.60036(12) 0.0609(6) Uani 1 1 d . . . . .
N2 N 1.02414(15) 0.82765(15) 0.11351(12) 0.0436(4) Uani 1 1 d . U . . .
C21 C 0.71732(15) 0.76767(12) 0.16301(11) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.85532(15) 0.74826(14) 0.25073(12) 0.0250(4) Uani 1 1 d . . . . .
N5 N 0.26553(19) 0.56369(16) 0.31642(13) 0.0503(5) Uani 1 1 d . . . . .
C24 C 0.71919(17) 0.60438(13) -0.04693(11) 0.0271(4) Uani 1 1 d . . . . .
C25 C 0.71551(17) 0.67009(14) -0.07966(12) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.82577(18) 0.59761(15) -0.04072(12) 0.0316(4) Uani 1 1 d . . . . .
C6 C 0.85531(17) 0.66466(16) 0.25544(13) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.90364(17) 0.83170(15) 0.32140(13) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.88780(18) 0.66028(16) -0.06808(13) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.81973(18) 0.70463(15) -0.09270(12) 0.0328(5) Uani 1 1 d . . . . .
C29 C 0.62396(19) 0.55191(15) -0.02502(14) 0.0356(5) Uani 1 1 d . . . . .
H29A H 0.645986 0.510617 -0.003671 0.053 Uiso 1 1 calc R U . . .
H29B H 0.562963 0.515591 -0.073932 0.053 Uiso 1 1 calc R U . . .
H29C H 0.600807 0.595317 0.016830 0.053 Uiso 1 1 calc R U . . .
C10 C 0.80503(19) 0.57446(15) 0.18018(14) 0.0345(5) Uani 1 1 d . . . . .
H10 H 0.807888 0.589702 0.131508 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6149(2) 0.69401(18) -0.09821(14) 0.0389(5) Uani 1 1 d . . . . .
H30A H 0.588203 0.714135 -0.048654 0.058 Uiso 1 1 calc R U . . .
H30B H 0.557864 0.639701 -0.141291 0.058 Uiso 1 1 calc R U . . .
H30C H 0.632812 0.743820 -0.116791 0.058 Uiso 1 1 calc R U . . .
C3 C 0.94811(19) 0.82933(19) 0.39501(14) 0.0415(6) Uani 1 1 d . . . . .
H3 H 0.980380 0.885377 0.442646 0.050 Uiso 1 1 calc R U . . .
N6 N 0.5876(2) 0.78722(19) 0.64546(15) 0.0661(7) Uani 1 1 d . . . . .
C34 C 0.4876(2) 0.83560(18) 0.28726(16) 0.0428(6) Uani 1 1 d . . . . .
H34A H 0.472449 0.783194 0.302609 0.064 Uiso 1 1 calc R U . . .
H34B H 0.420006 0.849302 0.276630 0.064 Uiso 1 1 calc R U . . .
H34C H 0.542790 0.889566 0.332042 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4278(2) 0.70830(19) 0.10702(18) 0.0495(6) Uani 1 1 d . . . . .
H32A H 0.452737 0.691748 0.056407 0.074 Uiso 1 1 calc R U . . .
H32B H 0.363411 0.726940 0.099083 0.074 Uiso 1 1 calc R U . . .
H32C H 0.408493 0.655035 0.121045 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9003(2) 0.6662(2) 0.33084(16) 0.0457(6) Uani 1 1 d . . . . .
H5 H 0.899116 0.609984 0.334499 0.055 Uiso 1 1 calc R U . . .
C27 C 1.0019(2) 0.6711(2) -0.07963(17) 0.0553(7) Uani 1 1 d . . . . .
H27A H 1.044728 0.736796 -0.058253 0.083 Uiso 1 1 calc R U . . .
H27B H 0.998371 0.641545 -0.138085 0.083 Uiso 1 1 calc R U . . .
H27C H 1.036910 0.642108 -0.050079 0.083 Uiso 1 1 calc R U . . .
C13 C 1.0150(2) 0.9048(2) 0.11203(17) 0.0513(6) Uani 1 1 d . U . . .
C4 C 0.9462(2) 0.7480(2) 0.40003(16) 0.0492(6) Uani 1 1 d . . . . .
H4 H 0.976346 0.747861 0.450745 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8533(3) 0.77110(19) -0.13143(16) 0.0506(7) Uani 1 1 d . . . . .
H31A H 0.792206 0.792041 -0.143707 0.076 Uiso 1 1 calc R U . . .
H31B H 0.872912 0.740371 -0.182248 0.076 Uiso 1 1 calc R U . . .
H31C H 0.916577 0.824210 -0.093566 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5638(2) 0.90944(18) 0.16762(17) 0.0444(6) Uani 1 1 d . . . . .
H33A H 0.622071 0.961938 0.211414 0.067 Uiso 1 1 calc R U . . .
H33B H 0.496066 0.924351 0.162839 0.067 Uiso 1 1 calc R U . . .
H33C H 0.585368 0.896102 0.115693 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6847(2) 0.52909(19) 0.17401(17) 0.0476(6) Uani 1 1 d . . . . .
H12A H 0.652659 0.474254 0.122201 0.071 Uiso 1 1 calc R U . . .
H12B H 0.645523 0.572651 0.176021 0.071 Uiso 1 1 calc R U . . .
H12C H 0.678329 0.511144 0.219834 0.071 Uiso 1 1 calc R U . . .
C7 C 0.9078(2) 0.92370(16) 0.32014(14) 0.0419(6) Uani 1 1 d . . . . .
H7 H 0.878708 0.912789 0.262139 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6114(3) 0.6787(2) 0.3461(2) 0.0588(9) Uani 1 1 d . . . . .
H37A H 0.625053 0.694746 0.299646 0.071 Uiso 1 1 calc R U . . .
H37B H 0.639067 0.627573 0.343122 0.071 Uiso 1 1 calc R U . . .
C28 C 0.8613(2) 0.52617(19) -0.02144(16) 0.0489(6) Uani 1 1 d . . . . .
H28A H 0.923450 0.556858 0.026894 0.073 Uiso 1 1 calc R U . . .
H28B H 0.883236 0.488624 -0.068235 0.073 Uiso 1 1 calc R U . . .
H28C H 0.800291 0.486557 -0.010453 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2055(2) 0.7013(2) 0.34956(19) 0.0572(7) Uani 1 1 d . . . . .
H48A H 0.257042 0.725115 0.320634 0.069 Uiso 1 1 calc R U . . .
H48B H 0.139947 0.719326 0.340827 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4340(3) 0.5755(2) 0.26594(16) 0.0647(9) Uani 1 1 d . . . . .
H36A H 0.436417 0.516932 0.268194 0.078 Uiso 1 1 calc R U . . .
H36B H 0.465625 0.582136 0.220610 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8355(3) 0.96590(19) 0.37101(19) 0.0569(7) Uani 1 1 d . . . . .
H9A H 0.865199 0.981354 0.428891 0.085 Uiso 1 1 calc R U . . .
H9B H 0.760896 0.921518 0.352500 0.085 Uiso 1 1 calc R U . . .
H9C H 0.833932 1.021914 0.364267 0.085 Uiso 1 1 calc R U . . .
C15 C 1.1265(2) 0.8224(3) 0.15152(17) 0.0664(10) Uani 1 1 d . . . . .
H15A H 1.153181 0.875826 0.206288 0.080 Uiso 0.585(6) 1 calc R U P A 2
H15 H 1.183871 0.839556 0.123005 0.080 Uiso 0.415(6) 1 calc R U P A 1
C11 C 0.8670(3) 0.5065(2) 0.1737(2) 0.0555(7) Uani 1 1 d . . . . .
H11A H 0.866237 0.489737 0.220489 0.083 Uiso 1 1 calc R U . . .
H11B H 0.942990 0.535205 0.173645 0.083 Uiso 1 1 calc R U . . .
H11C H 0.831655 0.451017 0.122735 0.083 Uiso 1 1 calc R U . . .
C38 C 0.6687(2) 0.7593(2) 0.4241(2) 0.0663(9) Uani 1 1 d . . . . .
H38A H 0.747804 0.781529 0.426711 0.080 Uiso 1 1 calc R U . . .
H38B H 0.639385 0.809727 0.427591 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8841(3) 0.97763(18) 0.08081(19) 0.0676(10) Uani 1 1 d . U . . .
H18 H 0.941974 1.023054 0.070763 0.081 Uiso 0.415(6) 1 calc R U P A 1
H18A H 0.937325 1.008002 0.055721 0.081 Uiso 0.585(6) 1 calc R U P A 2
O8 O 0.3664(3) 0.7932(2) -0.1909(2) 0.1063(10) Uani 1 1 d D U . . .
C35 C 0.3187(3) 0.5738(2) 0.25109(15) 0.0639(9) Uani 1 1 d . . . . .
H35A H 0.317313 0.631679 0.246837 0.077 Uiso 1 1 calc R U . . .
H35B H 0.276059 0.522048 0.198108 0.077 Uiso 1 1 calc R U . . .
C47 C 0.1727(2) 0.5985(2) 0.3159(2) 0.0653(9) Uani 1 1 d . . . . .
H47A H 0.125887 0.576165 0.348304 0.078 Uiso 1 1 calc R U . . .
H47B H 0.128064 0.572243 0.258839 0.078 Uiso 1 1 calc R U . . .
C49 C 0.2878(3) 0.8373(2) 0.4689(2) 0.0683(9) Uani 1 1 d . . . . .
H49A H 0.223738 0.856020 0.457063 0.082 Uiso 1 1 calc R U . . .
H49B H 0.344457 0.862795 0.444150 0.082 Uiso 1 1 calc R U . . .
C50 C 0.3320(3) 0.8742(2) 0.5591(2) 0.0745(10) Uani 1 1 d . . . . .
H50A H 0.346725 0.941537 0.583971 0.089 Uiso 1 1 calc R U . . .
H50B H 0.277409 0.845136 0.583261 0.089 Uiso 1 1 calc R U . . .
C19 C 0.7749(3) 0.9449(2) 0.0214(2) 0.0631(8) Uani 1 1 d . . . . .
H19A H 0.780186 0.910577 -0.034078 0.095 Uiso 1 1 calc R U . . .
H19B H 0.753547 0.998042 0.023196 0.095 Uiso 1 1 calc R U . . .
H19C H 0.719650 0.904612 0.036359 0.095 Uiso 1 1 calc R U . . .
C39 C 0.7269(3) 0.8027(3) 0.5663(3) 0.0875(13) Uani 1 1 d . . . . .
H39A H 0.724410 0.864323 0.573183 0.105 Uiso 1 1 calc R U . . .
H39B H 0.802682 0.803040 0.565779 0.105 Uiso 1 1 calc R U . . .
C8 C 1.0252(3) 0.9925(2) 0.3499(2) 0.0680(9) Uani 1 1 d . . . . .
H8A H 1.024370 1.050047 0.346008 0.102 Uiso 1 1 calc R U . . .
H8B H 1.070770 0.966338 0.315765 0.102 Uiso 1 1 calc R U . . .
H8C H 1.055470 1.005127 0.407030 0.102 Uiso 1 1 calc R U . . .
C42 C 0.2029(3) 0.4509(2) 0.3766(3) 0.0784(11) Uani 1 1 d . . . . .
H42A H 0.149765 0.481229 0.396423 0.094 Uiso 1 1 calc R U . . .
H42B H 0.169383 0.383991 0.361175 0.094 Uiso 1 1 calc R U . . .
C43 C 0.2810(3) 0.4709(2) 0.5092(2) 0.0733(11) Uani 1 1 d . . . . .
H43A H 0.247884 0.403906 0.493173 0.088 Uiso 1 1 calc R U . . .
H43B H 0.228813 0.501051 0.531543 0.088 Uiso 1 1 calc R U . . .
C46 C 0.5527(4) 0.7462(3) 0.70128(18) 0.0890(13) Uani 1 1 d . . . . .
H46A H 0.489634 0.763790 0.717949 0.107 Uiso 1 1 calc R U . . .
H46B H 0.613165 0.772391 0.751190 0.107 Uiso 1 1 calc R U . . .
C45 C 0.5201(4) 0.6428(3) 0.6661(2) 0.0830(12) Uani 1 1 d . . . . .
H45A H 0.580803 0.623551 0.646368 0.100 Uiso 1 1 calc R U . . .
H45B H 0.504354 0.620378 0.708810 0.100 Uiso 1 1 calc R U . . .
C41 C 0.2288(3) 0.4669(2) 0.3028(2) 0.0773(11) Uani 1 1 d . . . . .
H41A H 0.286457 0.440624 0.286546 0.093 Uiso 1 1 calc R U . . .
H41B H 0.162410 0.433268 0.256733 0.093 Uiso 1 1 calc R U . . .
C44 C 0.3845(4) 0.5077(2) 0.5724(2) 0.0771(11) Uani 1 1 d . . . . .
H44A H 0.371712 0.491026 0.618677 0.093 Uiso 1 1 calc R U . . .
H44B H 0.438541 0.480655 0.549145 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5884(4) 0.8824(2) 0.6760(2) 0.0826(12) Uani 1 1 d . . . . .
H52A H 0.633792 0.915202 0.648877 0.099 Uiso 1 1 calc R U . . .
H52B H 0.623248 0.913321 0.735490 0.099 Uiso 1 1 calc R U . . .
C40 C 0.6954(3) 0.7824(3) 0.6362(2) 0.0879(13) Uani 1 1 d . . . . .
H40A H 0.696161 0.719912 0.627822 0.105 Uiso 1 1 calc R U . . .
H40B H 0.750884 0.826854 0.687495 0.105 Uiso 1 1 calc R U . . .
C51 C 0.4778(4) 0.8906(2) 0.6620(2) 0.0786(11) Uani 1 1 d . . . . .
H51A H 0.430282 0.855558 0.686458 0.094 Uiso 1 1 calc R U . . .
H51B H 0.483413 0.956083 0.688715 0.094 Uiso 1 1 calc R U . . .
C14 C 1.1061(4) 0.9979(3) 0.1489(3) 0.0941(11) Uani 1 1 d . U . . .
H14A H 1.081148 1.041951 0.133429 0.141 Uiso 1 1 calc R U . . .
H14B H 1.170673 0.991398 0.128403 0.141 Uiso 1 1 calc R U . . .
H14C H 1.125180 1.020439 0.208742 0.141 Uiso 1 1 calc R U . . .
C17A C 1.2148(4) 0.8414(4) 0.1056(3) 0.0516(13) Uani 0.585(6) 1 d . U P A 2
H17A H 1.217048 0.896570 0.096092 0.077 Uiso 0.585(6) 1 calc R U P A 2
H17B H 1.197403 0.788552 0.052975 0.077 Uiso 0.585(6) 1 calc R U P A 2
H17C H 1.286317 0.851168 0.138534 0.077 Uiso 0.585(6) 1 calc R U P A 2
O9 O 0.9317(6) 1.3509(5) 0.4550(4) 0.222(3) Uani 1 1 d D U . . .
C20B C 0.8483(5) 1.0258(4) 0.1668(4) 0.0362(14) Uani 0.415(6) 1 d . U P A 1
H20A H 0.823561 1.076362 0.165087 0.054 Uiso 0.415(6) 1 calc R U P A 1
H20B H 0.911454 1.049898 0.213691 0.054 Uiso 0.415(6) 1 calc R U P A 1
H20C H 0.788684 0.979587 0.172449 0.054 Uiso 0.415(6) 1 calc R U P A 1
C53 C 0.4225(5) 0.8788(4) -0.1207(3) 0.1104(14) Uani 1 1 d D U . . .
H53A H 0.397549 0.928378 -0.126520 0.132 Uiso 1 1 calc R U . . .
H53B H 0.502517 0.896542 -0.115405 0.132 Uiso 1 1 calc R U . . .
C58B C 0.8885(9) 1.2713(6) 0.3114(5) 0.113(3) Uani 0.632(8) 1 d D U P B 1
H58A H 0.811814 1.228832 0.288737 0.136 Uiso 0.632(8) 1 calc R U P B 1
H58B H 0.929587 1.256176 0.268866 0.136 Uiso 0.632(8) 1 calc R U P B 1
C60B C 0.9345(7) 1.4174(5) 0.4258(4) 0.093(2) Uani 0.632(8) 1 d D U P B 1
H60A H 1.011067 1.458837 0.439783 0.111 Uiso 0.632(8) 1 calc R U P B 1
H60B H 0.890836 1.454899 0.452171 0.111 Uiso 0.632(8) 1 calc R U P B 1
C57B C 0.9392(8) 1.2639(5) 0.3846(5) 0.102(2) Uani 0.632(8) 1 d D U P B 1
H57A H 1.016311 1.267114 0.386274 0.123 Uiso 0.632(8) 1 calc R U P B 1
H57B H 0.898084 1.206087 0.387713 0.123 Uiso 0.632(8) 1 calc R U P B 1
C59B C 0.8928(9) 1.3778(6) 0.3413(6) 0.123(2) Uani 0.632(8) 1 d D U P B 1
H59A H 0.941046 1.409974 0.315182 0.147 Uiso 0.632(8) 1 calc R U P B 1
H59B H 0.818603 1.380931 0.327082 0.147 Uiso 0.632(8) 1 calc R U P B 1
C56 C 0.3360(5) 0.7218(4) -0.1640(3) 0.1158(15) Uani 1 1 d D U . . .
H56A H 0.391424 0.690511 -0.166890 0.139 Uiso 1 1 calc R U . . .
H56B H 0.264302 0.675592 -0.198766 0.139 Uiso 1 1 calc R U . . .
C55 C 0.3294(6) 0.7633(4) -0.0820(4) 0.1352(18) Uani 1 1 d D U . . .
H55A H 0.358354 0.733834 -0.049152 0.162 Uiso 1 1 calc R U . . .
H55B H 0.252148 0.755637 -0.080247 0.162 Uiso 1 1 calc R U . . .
C54 C 0.3965(6) 0.8649(4) -0.0474(4) 0.1342(18) Uani 1 1 d D U . . .
H54A H 0.353648 0.903599 -0.021671 0.161 Uiso 1 1 calc R U . . .
H54B H 0.464229 0.879546 -0.006280 0.161 Uiso 1 1 calc R U . . .
C20A C 0.9083(8) 1.0445(5) 0.1636(5) 0.085(2) Uani 0.585(6) 1 d . U P A 2
H20D H 0.884152 1.095912 0.163893 0.127 Uiso 0.585(6) 1 calc R U P A 2
H20E H 0.987504 1.067360 0.187620 0.127 Uiso 0.585(6) 1 calc R U P A 2
H20F H 0.869943 1.015724 0.195704 0.127 Uiso 0.585(6) 1 calc R U P A 2
C17B C 1.1768(6) 0.8631(5) 0.2412(5) 0.057(2) Uani 0.415(6) 1 d . U P A 1
H17D H 1.235532 0.839036 0.251736 0.086 Uiso 0.415(6) 1 calc R U P A 1
H17E H 1.120843 0.846822 0.269589 0.086 Uiso 0.415(6) 1 calc R U P A 1
H17F H 1.207182 0.930318 0.261409 0.086 Uiso 0.415(6) 1 calc R U P A 1
C57A C 1.0146(9) 1.3074(8) 0.4276(7) 0.090(3) Uani 0.368(8) 1 d D U P B 2
H57C H 1.035352 1.277296 0.462811 0.108 Uiso 0.368(8) 1 calc R U P B 2
H57D H 1.081300 1.353520 0.428111 0.108 Uiso 0.368(8) 1 calc R U P B 2
C60A C 0.8638(12) 1.3547(10) 0.3746(8) 0.102(3) Uani 0.368(8) 1 d D U P B 2
H60C H 0.878511 1.418970 0.380503 0.123 Uiso 0.368(8) 1 calc R U P B 2
H60D H 0.783951 1.324592 0.364585 0.123 Uiso 0.368(8) 1 calc R U P B 2
C59A C 0.9138(12) 1.2957(10) 0.2995(7) 0.095(3) Uani 0.368(8) 1 d D U P B 2
H59C H 0.856092 1.256483 0.248031 0.114 Uiso 0.368(8) 1 calc R U P B 2
H59D H 0.974531 1.337009 0.288757 0.114 Uiso 0.368(8) 1 calc R U P B 2
C58A C 0.9552(12) 1.2367(8) 0.3405(8) 0.105(3) Uani 0.368(8) 1 d D U P B 2
H58C H 0.893078 1.186838 0.340349 0.127 Uiso 0.368(8) 1 calc R U P B 2
H58D H 1.005695 1.209303 0.312104 0.127 Uiso 0.368(8) 1 calc R U P B 2
C16A C 1.1054(6) 0.7485(6) 0.1679(5) 0.0588(18) Uani 0.585(6) 1 d . . P A 2
H16A H 1.172756 0.749129 0.199310 0.088 Uiso 0.585(6) 1 calc R U P A 2
H16B H 1.077502 0.692972 0.116459 0.088 Uiso 0.585(6) 1 calc R U P A 2
H16C H 1.050250 0.748835 0.199894 0.088 Uiso 0.585(6) 1 calc R U P A 2
C16B C 1.1011(8) 0.7052(7) 0.1372(7) 0.052(2) Uani 0.415(6) 1 d . . P A 1
H16D H 1.168509 0.698654 0.161133 0.078 Uiso 0.415(6) 1 calc R U P A 1
H16E H 1.076999 0.665174 0.078491 0.078 Uiso 0.415(6) 1 calc R U P A 1
H16F H 1.043809 0.687546 0.164084 0.078 Uiso 0.415(6) 1 calc R U P A 1


_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 O1 2.0735(14) . ?
Sc1 N1 2.1595(16) . ?
Sc1 N3 2.1847(19) . ?
Sc1 N2 2.2543(19) . ?
Sc1 C24 2.5011(19) . ?
Sc1 C25 2.525(2) . ?
Sc1 C23 2.544(2) . ?
Sc1 C22 2.571(2) . ?
Sc1 C26 2.570(2) . ?
K1 O2 2.7225(16) . ?
K1 O3 2.8500(18) . ?
K1 O6 2.8221(19) . ?
K1 O4 2.8811(19) . ?
K1 O7 2.8041(19) . ?
K1 O5 2.8203(18) . ?
K1 N5 2.995(2) . ?
K1 N6 3.025(2) . ?
Si1 N4 1.7091(17) . ?
Si1 C34 1.881(2) . ?
Si1 C32 1.876(3) . ?
Si1 C33 1.869(2) . ?
O1 C21 1.332(2) . ?
O2 C37 1.434(3) . ?
O2 C36 1.423(4) . ?
N1 C21 1.378(2) . ?
N1 C1 1.410(2) . ?
N4 C21 1.304(2) . ?
O3 C38 1.427(4) . ?
O3 C39 1.419(4) . ?
O6 C48 1.421(4) . ?
O6 C49 1.419(4) . ?
O4 C42 1.422(4) . ?
O4 C43 1.417(4) . ?
O7 C50 1.424(4) . ?
O7 C51 1.434(4) . ?
N3 C13 1.330(4) . ?
N3 C18 1.449(4) . ?
O5 C45 1.414(4) . ?
O5 C44 1.416(4) . ?
N2 C13 1.320(4) . ?
N2 C15 1.461(4) . ?
C1 C6 1.413(3) . ?
C1 C2 1.412(3) . ?
N5 C35 1.481(4) . ?
N5 C47 1.473(4) . ?
N5 C41 1.459(4) . ?
C24 C25 1.418(3) . ?
C24 C23 1.419(3) . ?
C24 C29 1.502(3) . ?
C25 C26 1.415(3) . ?
C25 C30 1.501(3) . ?
C23 C22 1.414(3) . ?
C23 C28 1.507(3) . ?
C6 C10 1.515(3) . ?
C6 C5 1.401(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.514(3) . ?
C22 C26 1.415(3) . ?
C22 C27 1.504(3) . ?
C26 C31 1.504(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C12 1.522(3) . ?
C10 C11 1.529(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
N6 C46 1.459(5) . ?
N6 C52 1.463(4) . ?
N6 C40 1.459(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 C14 1.522(4) . ?
C4 H4 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C9 1.527(4) . ?
C7 C8 1.537(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.473(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.497(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.487(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15A 1.0000 . ?
C15 H15 1.0000 . ?
C15 C17A 1.536(5) . ?
C15 C17B 1.490(8) . ?
C15 C16A 1.323(8) . ?
C15 C16B 1.788(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C18 C19 1.504(5) . ?
C18 C20B 1.662(7) . ?
C18 C20A 1.435(8) . ?
O8 C53 1.437(6) . ?
O8 C56 1.414(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.488(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.496(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.510(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.473(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.505(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.484(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
O9 C60B 1.375(8) . ?
O9 C57B 1.577(9) . ?
O9 C57A 1.493(11) . ?
O9 C60A 1.632(12) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.489(7) . ?
C58B H58A 0.9900 . ?
C58B H58B 0.9900 . ?
C58B C57B 1.460(10) . ?
C58B C59B 1.626(11) . ?
C60B H60A 0.9900 . ?
C60B H60B 0.9900 . ?
C60B C59B 1.390(10) . ?
C57B H57A 0.9900 . ?
C57B H57B 0.9900 . ?
C59B H59A 0.9900 . ?
C59B H59B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.416(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.516(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.525(14) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59A 1.683(14) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C58A 1.577(14) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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
O1 Sc1 N1 63.10(6) . . ?
O1 Sc1 N3 93.77(7) . . ?
O1 Sc1 N2 138.23(7) . . ?
O1 Sc1 C24 85.36(6) . . ?
O1 Sc1 C25 81.41(6) . . ?
O1 Sc1 C23 116.84(6) . . ?
O1 Sc1 C22 134.23(6) . . ?
O1 Sc1 C26 109.46(6) . . ?
N1 Sc1 N3 111.85(7) . . ?
N1 Sc1 N2 94.71(7) . . ?
N1 Sc1 C24 103.79(6) . . ?
N1 Sc1 C25 127.99(6) . . ?
N1 Sc1 C23 109.23(7) . . ?
N1 Sc1 C22 138.48(7) . . ?
N1 Sc1 C26 157.53(7) . . ?
N3 Sc1 N2 60.45(9) . . ?
N3 Sc1 C24 139.45(8) . . ?
N3 Sc1 C25 106.95(8) . . ?
N3 Sc1 C23 136.71(8) . . ?
N3 Sc1 C22 104.64(8) . . ?
N3 Sc1 C26 89.19(7) . . ?
N2 Sc1 C24 135.96(7) . . ?
N2 Sc1 C25 134.97(7) . . ?
N2 Sc1 C23 103.50(7) . . ?
N2 Sc1 C22 86.32(7) . . ?
N2 Sc1 C26 102.84(7) . . ?
C24 Sc1 C25 32.76(7) . . ?
C24 Sc1 C23 32.66(7) . . ?
C24 Sc1 C22 53.65(7) . . ?
C24 Sc1 C26 53.76(7) . . ?
C25 Sc1 C23 53.77(7) . . ?
C25 Sc1 C22 53.32(7) . . ?
C25 Sc1 C26 32.23(7) . . ?
C23 Sc1 C22 32.08(7) . . ?
C23 Sc1 C26 53.26(7) . . ?
C26 Sc1 C22 31.94(8) . . ?
O2 K1 O3 60.31(6) . . ?
O2 K1 O6 95.44(6) . . ?
O2 K1 O4 98.06(6) . . ?
O2 K1 O7 117.20(6) . . ?
O2 K1 O5 136.99(6) . . ?
O2 K1 N5 60.04(7) . . ?
O2 K1 N6 119.49(8) . . ?
O3 K1 O4 121.64(6) . . ?
O3 K1 N5 119.77(7) . . ?
O3 K1 N6 59.59(8) . . ?
O6 K1 O3 132.41(6) . . ?
O6 K1 O4 100.59(6) . . ?
O6 K1 N5 61.30(6) . . ?
O6 K1 N6 120.07(7) . . ?
O4 K1 N5 60.66(6) . . ?
O4 K1 N6 118.45(7) . . ?
O7 K1 O3 92.98(6) . . ?
O7 K1 O6 60.55(6) . . ?
O7 K1 O4 140.27(6) . . ?
O7 K1 O5 99.83(6) . . ?
O7 K1 N5 121.01(7) . . ?
O7 K1 N6 60.37(7) . . ?
O5 K1 O3 98.85(7) . . ?
O5 K1 O6 122.77(7) . . ?
O5 K1 O4 59.11(6) . . ?
O5 K1 N5 119.07(7) . . ?
O5 K1 N6 60.24(8) . . ?
N5 K1 N6 178.62(7) . . ?
N4 Si1 C34 106.90(10) . . ?
N4 Si1 C32 112.98(11) . . ?
N4 Si1 C33 115.39(10) . . ?
C32 Si1 C34 107.55(13) . . ?
C33 Si1 C34 105.81(11) . . ?
C33 Si1 C32 107.71(13) . . ?
C21 O1 Sc1 96.05(11) . . ?
C37 O2 K1 120.05(16) . . ?
C36 O2 K1 120.79(17) . . ?
C36 O2 C37 112.5(2) . . ?
C21 N1 Sc1 90.91(11) . . ?
C21 N1 C1 119.48(15) . . ?
C1 N1 Sc1 147.60(13) . . ?
C21 N4 Si1 120.40(14) . . ?
C38 O3 K1 107.39(16) . . ?
C39 O3 K1 119.2(2) . . ?
C39 O3 C38 112.1(3) . . ?
C48 O6 K1 116.08(15) . . ?
C49 O6 K1 112.69(17) . . ?
C49 O6 C48 111.3(2) . . ?
C42 O4 K1 114.17(17) . . ?
C43 O4 K1 112.83(18) . . ?
C43 O4 C42 111.6(3) . . ?
C50 O7 K1 115.33(18) . . ?
C50 O7 C51 112.0(3) . . ?
C51 O7 K1 116.45(18) . . ?
C13 N3 Sc1 93.58(16) . . ?
C13 N3 C18 123.7(2) . . ?
C18 N3 Sc1 141.0(2) . . ?
C45 O5 K1 118.4(2) . . ?
C45 O5 C44 110.5(3) . . ?
C44 O5 K1 117.12(17) . . ?
C13 N2 Sc1 90.76(16) . . ?
C13 N2 C15 122.7(2) . . ?
C15 N2 Sc1 145.7(2) . . ?
O1 C21 N1 109.74(15) . . ?
N4 C21 O1 124.71(17) . . ?
N4 C21 N1 125.55(17) . . ?
N1 C1 C6 119.23(18) . . ?
N1 C1 C2 121.33(18) . . ?
C2 C1 C6 119.36(18) . . ?
C35 N5 K1 109.91(17) . . ?
C47 N5 K1 107.60(16) . . ?
C47 N5 C35 109.4(2) . . ?
C41 N5 K1 109.78(17) . . ?
C41 N5 C35 109.2(3) . . ?
C41 N5 C47 110.9(3) . . ?
C25 C24 Sc1 74.57(11) . . ?
C25 C24 C23 107.83(18) . . ?
C25 C24 C29 124.23(19) . . ?
C23 C24 Sc1 75.35(11) . . ?
C23 C24 C29 127.9(2) . . ?
C29 C24 Sc1 116.86(13) . . ?
C24 C25 Sc1 72.68(11) . . ?
C24 C25 C30 123.82(19) . . ?
C26 C25 Sc1 75.63(12) . . ?
C26 C25 C24 108.13(19) . . ?
C26 C25 C30 128.0(2) . . ?
C30 C25 Sc1 118.92(14) . . ?
C24 C23 Sc1 71.99(11) . . ?
C24 C23 C28 126.0(2) . . ?
C22 C23 Sc1 74.99(12) . . ?
C22 C23 C24 107.86(19) . . ?
C22 C23 C28 125.5(2) . . ?
C28 C23 Sc1 126.06(15) . . ?
C1 C6 C10 120.26(18) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C10 120.6(2) . . ?
C1 C2 C7 121.96(19) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 118.9(2) . . ?
C23 C22 Sc1 72.93(11) . . ?
C23 C22 C26 108.32(19) . . ?
C23 C22 C27 126.9(2) . . ?
C26 C22 Sc1 74.00(12) . . ?
C26 C22 C27 124.4(2) . . ?
C27 C22 Sc1 124.67(15) . . ?
C25 C26 Sc1 72.14(11) . . ?
C25 C26 C31 127.6(2) . . ?
C22 C26 Sc1 74.06(12) . . ?
C22 C26 C25 107.85(19) . . ?
C22 C26 C31 124.4(2) . . ?
C31 C26 Sc1 122.98(15) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C10 H10 106.8 . . ?
C6 C10 C12 111.38(19) . . ?
C6 C10 C11 114.0(2) . . ?
C12 C10 H10 106.8 . . ?
C12 C10 C11 110.5(2) . . ?
C11 C10 H10 106.8 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C46 N6 K1 108.0(2) . . ?
C46 N6 C52 109.9(3) . . ?
C52 N6 K1 109.03(19) . . ?
C40 N6 K1 108.78(19) . . ?
C40 N6 C46 109.7(3) . . ?
C40 N6 C52 111.4(3) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C13 C14 119.2(3) . . ?
N2 C13 N3 115.0(2) . . ?
N2 C13 C14 125.6(3) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C9 111.6(2) . . ?
C2 C7 C8 112.2(2) . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.6(2) . . ?
C8 C7 H7 107.7 . . ?
O2 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
O2 C37 C38 108.9(2) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C48 H48A 109.7 . . ?
O6 C48 H48B 109.7 . . ?
O6 C48 C47 109.6(2) . . ?
H48A C48 H48B 108.2 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
O2 C36 H36A 109.8 . . ?
O2 C36 H36B 109.8 . . ?
O2 C36 C35 109.2(2) . . ?
H36A C36 H36B 108.3 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C15 H15A 105.0 . . ?
N2 C15 H15 109.1 . . ?
N2 C15 C17A 110.9(3) . . ?
N2 C15 C17B 125.3(4) . . ?
N2 C15 C16B 107.1(4) . . ?
C17A C15 H15A 105.0 . . ?
C17B C15 H15 109.1 . . ?
C17B C15 C16B 95.7(5) . . ?
C16A C15 N2 109.6(4) . . ?
C16A C15 H15A 105.0 . . ?
C16A C15 C17A 120.1(5) . . ?
C16B C15 H15 109.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C38 C37 109.9(2) . . ?
O3 C38 H38A 109.7 . . ?
O3 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N3 C18 H18 112.4 . . ?
N3 C18 H18A 104.3 . . ?
N3 C18 C19 109.5(2) . . ?
N3 C18 C20B 110.8(3) . . ?
C19 C18 H18 112.4 . . ?
C19 C18 H18A 104.3 . . ?
C19 C18 C20B 98.5(3) . . ?
C20B C18 H18 112.4 . . ?
C20A C18 N3 110.3(4) . . ?
C20A C18 H18A 104.3 . . ?
C20A C18 C19 122.4(5) . . ?
C56 O8 C53 108.8(4) . . ?
N5 C35 C36 113.1(2) . . ?
N5 C35 H35A 109.0 . . ?
N5 C35 H35B 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N5 C47 C48 114.2(2) . . ?
N5 C47 H47A 108.7 . . ?
N5 C47 H47B 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
O6 C49 H49A 109.8 . . ?
O6 C49 H49B 109.8 . . ?
O6 C49 C50 109.5(3) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
O7 C50 C49 109.6(3) . . ?
O7 C50 H50A 109.8 . . ?
O7 C50 H50B 109.8 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C39 H39A 109.7 . . ?
O3 C39 H39B 109.7 . . ?
O3 C39 C40 109.9(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C42 H42A 109.7 . . ?
O4 C42 H42B 109.7 . . ?
O4 C42 C41 109.6(3) . . ?
H42A C42 H42B 108.2 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
O4 C43 H43A 109.7 . . ?
O4 C43 H43B 109.7 . . ?
O4 C43 C44 110.0(3) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
N6 C46 H46A 108.6 . . ?
N6 C46 H46B 108.6 . . ?
N6 C46 C45 114.4(3) . . ?
H46A C46 H46B 107.6 . . ?
C45 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
O5 C45 C46 108.8(3) . . ?
O5 C45 H45A 109.9 . . ?
O5 C45 H45B 109.9 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N5 C41 C42 114.0(3) . . ?
N5 C41 H41A 108.8 . . ?
N5 C41 H41B 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
O5 C44 C43 109.1(3) . . ?
O5 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N6 C52 H52A 108.8 . . ?
N6 C52 H52B 108.8 . . ?
N6 C52 C51 113.8(3) . . ?
H52A C52 H52B 107.7 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
N6 C40 C39 113.5(3) . . ?
N6 C40 H40A 108.9 . . ?
N6 C40 H40B 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O7 C51 C52 109.7(3) . . ?
O7 C51 H51A 109.7 . . ?
O7 C51 H51B 109.7 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C60B O9 C57B 108.1(6) . . ?
C57A O9 C60A 106.4(7) . . ?
C18 C20B H20A 109.5 . . ?
C18 C20B H20B 109.5 . . ?
C18 C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
O8 C53 H53A 110.2 . . ?
O8 C53 H53B 110.2 . . ?
O8 C53 C54 107.4(4) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H58A C58B H58B 108.8 . . ?
C57B C58B H58A 110.6 . . ?
C57B C58B H58B 110.6 . . ?
C57B C58B C59B 105.6(6) . . ?
C59B C58B H58A 110.6 . . ?
C59B C58B H58B 110.6 . . ?
O9 C60B H60A 109.5 . . ?
O9 C60B H60B 109.5 . . ?
O9 C60B C59B 110.9(6) . . ?
H60A C60B H60B 108.1 . . ?
C59B C60B H60A 109.5 . . ?
C59B C60B H60B 109.5 . . ?
O9 C57B H57A 111.4 . . ?
O9 C57B H57B 111.4 . . ?
C58B C57B O9 101.8(6) . . ?
C58B C57B H57A 111.4 . . ?
C58B C57B H57B 111.4 . . ?
H57A C57B H57B 109.3 . . ?
C58B C59B H59A 110.7 . . ?
C58B C59B H59B 110.7 . . ?
C60B C59B C58B 105.4(6) . . ?
C60B C59B H59A 110.7 . . ?
C60B C59B H59B 110.7 . . ?
H59A C59B H59B 108.8 . . ?
O8 C56 H56A 110.4 . . ?
O8 C56 H56B 110.4 . . ?
O8 C56 C55 106.8(5) . . ?
H56A C56 H56B 108.6 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C56 C55 C54 108.4(5) . . ?
H55A C55 H55B 108.4 . . ?
C54 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
C53 C54 C55 103.2(5) . . ?
C53 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C55 C54 H54A 111.1 . . ?
C55 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O9 C57A H57C 111.1 . . ?
O9 C57A H57D 111.1 . . ?
O9 C57A C58A 103.2(8) . . ?
H57C C57A H57D 109.1 . . ?
C58A C57A H57C 111.1 . . ?
C58A C57A H57D 111.1 . . ?
O9 C60A H60C 111.3 . . ?
O9 C60A H60D 111.3 . . ?
O9 C60A C59A 102.2(7) . . ?
H60C C60A H60D 109.2 . . ?
C59A C60A H60C 111.3 . . ?
C59A C60A H60D 111.3 . . ?
C60A C59A H59C 112.0 . . ?
C60A C59A H59D 112.0 . . ?
H59C C59A H59D 109.6 . . ?
C58A C59A C60A 99.1(8) . . ?
C58A C59A H59C 112.0 . . ?
C58A C59A H59D 112.0 . . ?
C57A C58A C59A 102.9(8) . . ?
C57A C58A H58C 111.2 . . ?
C57A C58A H58D 111.2 . . ?
C59A C58A H58C 111.2 . . ?
C59A C58A H58D 111.2 . . ?
H58C C58A H58D 109.1 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

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
Sc1 O1 C21 N1 -4.12(15) . . . . ?
Sc1 O1 C21 N4 176.25(17) . . . . ?
Sc1 N1 C21 O1 3.93(14) . . . . ?
Sc1 N1 C21 N4 -176.44(17) . . . . ?
Sc1 N1 C1 C6 -89.7(3) . . . . ?
Sc1 N1 C1 C2 87.0(3) . . . . ?
Sc1 N3 C13 N2 4.2(2) . . . . ?
Sc1 N3 C13 C14 -171.9(3) . . . . ?
Sc1 N3 C18 C19 -33.4(4) . . . . ?
Sc1 N3 C18 C20B 74.2(4) . . . . ?
Sc1 N3 C18 C20A 104.2(5) . . . . ?
Sc1 N2 C13 N3 -4.1(2) . . . . ?
Sc1 N2 C13 C14 171.7(3) . . . . ?
Sc1 N2 C15 C17A 128.8(3) . . . . ?
Sc1 N2 C15 C17B -95.1(6) . . . . ?
Sc1 N2 C15 C16A -6.1(6) . . . . ?
Sc1 N2 C15 C16B 15.0(5) . . . . ?
Sc1 C24 C25 C26 67.93(14) . . . . ?
Sc1 C24 C25 C30 -113.63(19) . . . . ?
Sc1 C24 C23 C22 -66.99(14) . . . . ?
Sc1 C24 C23 C28 121.9(2) . . . . ?
Sc1 C25 C26 C22 65.99(14) . . . . ?
Sc1 C25 C26 C31 -118.3(2) . . . . ?
Sc1 C23 C22 C26 -66.09(14) . . . . ?
Sc1 C23 C22 C27 120.9(2) . . . . ?
Sc1 C22 C26 C25 -64.72(14) . . . . ?
Sc1 C22 C26 C31 119.4(2) . . . . ?
K1 O2 C37 C38 -31.0(3) . . . . ?
K1 O2 C36 C35 50.5(3) . . . . ?
K1 O3 C38 C37 -60.8(3) . . . . ?
K1 O3 C39 C40 43.5(4) . . . . ?
K1 O6 C48 C47 49.8(3) . . . . ?
K1 O6 C49 C50 -52.3(3) . . . . ?
K1 O4 C42 C41 52.6(3) . . . . ?
K1 O4 C43 C44 -51.2(3) . . . . ?
K1 O7 C50 C49 -44.5(3) . . . . ?
K1 O7 C51 C52 53.1(4) . . . . ?
K1 O5 C45 C46 48.3(4) . . . . ?
K1 O5 C44 C43 -45.5(3) . . . . ?
K1 N5 C35 C36 39.9(3) . . . . ?
K1 N5 C47 C48 45.5(3) . . . . ?
K1 N5 C41 C42 43.0(4) . . . . ?
K1 N6 C46 C45 45.8(4) . . . . ?
K1 N6 C52 C51 41.5(4) . . . . ?
K1 N6 C40 C39 48.9(4) . . . . ?
Si1 N4 C21 O1 -1.7(3) . . . . ?
Si1 N4 C21 N1 178.74(14) . . . . ?
O2 C37 C38 O3 62.6(3) . . . . ?
O2 C36 C35 N5 -59.7(4) . . . . ?
N1 C1 C6 C10 -2.6(3) . . . . ?
N1 C1 C6 C5 178.74(19) . . . . ?
N1 C1 C2 C3 -178.20(19) . . . . ?
N1 C1 C2 C7 2.4(3) . . . . ?
O3 C39 C40 N6 -63.6(4) . . . . ?
O6 C48 C47 N5 -66.6(3) . . . . ?
O6 C49 C50 O7 65.4(4) . . . . ?
O4 C42 C41 N5 -66.8(4) . . . . ?
O4 C43 C44 O5 64.8(4) . . . . ?
C21 N1 C1 C6 112.7(2) . . . . ?
C21 N1 C1 C2 -70.7(2) . . . . ?
C1 N1 C21 O1 172.17(16) . . . . ?
C1 N1 C21 N4 -8.2(3) . . . . ?
C1 C6 C10 C12 -91.3(2) . . . . ?
C1 C6 C10 C11 142.8(2) . . . . ?
C1 C6 C5 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C7 C9 112.5(2) . . . . ?
C1 C2 C7 C8 -124.1(2) . . . . ?
C24 C25 C26 Sc1 -65.97(13) . . . . ?
C24 C25 C26 C22 0.0(2) . . . . ?
C24 C25 C26 C31 175.8(2) . . . . ?
C24 C23 C22 Sc1 64.99(13) . . . . ?
C24 C23 C22 C26 -1.1(2) . . . . ?
C24 C23 C22 C27 -174.1(2) . . . . ?
C25 C24 C23 Sc1 68.10(13) . . . . ?
C25 C24 C23 C22 1.1(2) . . . . ?
C25 C24 C23 C28 -170.0(2) . . . . ?
C23 C24 C25 Sc1 -68.63(13) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C23 C24 C25 C30 177.74(19) . . . . ?
C23 C22 C26 Sc1 65.38(14) . . . . ?
C23 C22 C26 C25 0.7(2) . . . . ?
C23 C22 C26 C31 -175.2(2) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C2 C7 179.1(2) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C2 C1 C6 C10 -179.34(18) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C29 C24 C25 Sc1 112.28(18) . . . . ?
C29 C24 C25 C26 -179.79(18) . . . . ?
C29 C24 C25 C30 -1.4(3) . . . . ?
C29 C24 C23 Sc1 -112.9(2) . . . . ?
C29 C24 C23 C22 -179.85(19) . . . . ?
C29 C24 C23 C28 9.1(3) . . . . ?
C10 C6 C5 C4 -179.9(2) . . . . ?
C30 C25 C26 Sc1 115.7(2) . . . . ?
C30 C25 C26 C22 -178.3(2) . . . . ?
C30 C25 C26 C31 -2.6(4) . . . . ?
C3 C2 C7 C9 -66.9(3) . . . . ?
C3 C2 C7 C8 56.6(3) . . . . ?
N6 C46 C45 O5 -65.0(5) . . . . ?
N6 C52 C51 O7 -64.9(4) . . . . ?
C34 Si1 N4 C21 -170.50(16) . . . . ?
C32 Si1 N4 C21 71.39(19) . . . . ?
C5 C6 C10 C12 87.3(3) . . . . ?
C5 C6 C10 C11 -38.6(3) . . . . ?
C27 C22 C26 Sc1 -121.4(2) . . . . ?
C27 C22 C26 C25 173.9(2) . . . . ?
C27 C22 C26 C31 -2.0(3) . . . . ?
C13 N3 C18 C19 166.0(3) . . . . ?
C13 N3 C18 C20B -86.5(4) . . . . ?
C13 N3 C18 C20A -56.5(6) . . . . ?
C13 N2 C15 C17A -65.2(4) . . . . ?
C13 N2 C15 C17B 70.9(5) . . . . ?
C13 N2 C15 C16A 159.9(4) . . . . ?
C13 N2 C15 C16B -178.9(4) . . . . ?
C33 Si1 N4 C21 -53.15(19) . . . . ?
C7 C2 C3 C4 179.6(2) . . . . ?
C37 O2 C36 C35 -158.1(2) . . . . ?
C28 C23 C22 Sc1 -123.9(2) . . . . ?
C28 C23 C22 C26 170.0(2) . . . . ?
C28 C23 C22 C27 -3.0(4) . . . . ?
C48 O6 C49 C50 175.3(3) . . . . ?
C36 O2 C37 C38 177.4(2) . . . . ?
C15 N2 C13 N3 -176.2(2) . . . . ?
C15 N2 C13 C14 -0.5(4) . . . . ?
C38 O3 C39 C40 170.2(3) . . . . ?
C18 N3 C13 N2 172.1(2) . . . . ?
C18 N3 C13 C14 -3.9(4) . . . . ?
O8 C53 C54 C55 4.2(7) . . . . ?
O8 C56 C55 C54 -21.1(7) . . . . ?
C35 N5 C47 C48 -73.9(3) . . . . ?
C35 N5 C41 C42 163.5(3) . . . . ?
C47 N5 C35 C36 157.8(3) . . . . ?
C47 N5 C41 C42 -75.8(4) . . . . ?
C49 O6 C48 C47 -179.6(3) . . . . ?
C50 O7 C51 C52 -171.1(3) . . . . ?
C39 O3 C38 C37 166.4(3) . . . . ?
C42 O4 C43 C44 178.6(3) . . . . ?
C43 O4 C42 C41 -177.9(3) . . . . ?
C46 N6 C52 C51 -76.7(4) . . . . ?
C46 N6 C40 C39 166.8(3) . . . . ?
C45 O5 C44 C43 174.9(3) . . . . ?
C41 N5 C35 C36 -80.6(3) . . . . ?
C41 N5 C47 C48 165.6(3) . . . . ?
C44 O5 C45 C46 -172.6(3) . . . . ?
C52 N6 C46 C45 164.6(3) . . . . ?
C52 N6 C40 C39 -71.3(4) . . . . ?
C40 N6 C46 C45 -72.6(4) . . . . ?
C40 N6 C52 C51 161.5(3) . . . . ?
C51 O7 C50 C49 179.2(3) . . . . ?
O9 C60B C59B C58B -14.5(11) . . . . ?
O9 C57A C58A C59A 52.2(12) . . . . ?
O9 C60A C59A C58A 23.3(13) . . . . ?
C53 O8 C56 C55 24.2(6) . . . . ?
C60B O9 C57B C58B -29.1(9) . . . . ?
C57B O9 C60B C59B 27.7(10) . . . . ?
C57B C58B C59B C60B -4.9(11) . . . . ?
C59B C58B C57B O9 19.1(10) . . . . ?
C56 O8 C53 C54 -17.5(6) . . . . ?
C56 C55 C54 C53 10.3(7) . . . . ?
C57A O9 C60A C59A 6.4(13) . . . . ?
C60A O9 C57A C58A -35.2(12) . . . . ?
C60A C59A C58A C57A -45.4(13) . . . . ?

_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 8.522
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# 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_exp_10425
_database_code_depnum_ccdc_archive 'CCDC 2385564'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-09-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H58 N4 Sc, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C61 H102 K N6 O7 Sc'
_chemical_formula_weight         1115.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H N O K'
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'
K K 0.2009 0.2494 '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'

_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                   13.1083(4)
_cell_length_b                   14.0998(4)
_cell_length_c                   18.3424(5)
_cell_angle_alpha                98.136(2)
_cell_angle_beta                 104.412(2)
_cell_angle_gamma                95.120(2)
_cell_volume                     3222.89(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24977
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      2.6210
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.1
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.041
_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 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  78.00   0.50    3.58    --   -5.80  57.00  90.00  226
  2  ω    -35.00  32.00   0.50    3.58    --   -5.80  57.00  30.00  134
  3  ω    -66.00 -40.00   0.50    3.58    --   -5.80 -57.00 150.00   52
  4  ω     58.00  84.00   0.50    3.58    --   -5.80  57.00  30.00   52
  5  ω    -18.00  25.00   0.50    3.58    --   -5.80  19.00  60.00   86
  6  ω      4.00  94.00   0.50    3.58    --    5.80  57.00 -90.00  180
  7  ω    -30.00  94.00   0.50    3.58    --    5.80  77.00 120.00  248
  8  ω    -36.00  27.00   0.50    3.58    --    5.80 -77.00   0.00  126
  9  ω     38.00  80.00   0.50    3.58    --    5.80  38.00-150.00   84
;
_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      0.0262819000
_diffrn_orient_matrix_UB_12      -0.0188359000
_diffrn_orient_matrix_UB_13      0.0324804000
_diffrn_orient_matrix_UB_21      -0.0098076000
_diffrn_orient_matrix_UB_22      0.0400514000
_diffrn_orient_matrix_UB_23      0.0242152000
_diffrn_orient_matrix_UB_31      -0.0488662000
_diffrn_orient_matrix_UB_32      -0.0258403000
_diffrn_orient_matrix_UB_33      0.0002184000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                12557
_reflns_number_total             14733
_reflns_odcompleteness_completeness 99.71
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         14733
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+1.2602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C58B = O7-C61B = C60B-C61B = C59-C60B = C58B-C59
 1.5 with sigma of 0.02
 C60B-C58B
 2.5 with sigma of 0.02
 O7-C61A = C60A-C61A = C60A-C59 = C59-C58A = O7-C58A
 1.5 with sigma of 0.02
 C58B-C61B
 2.5 with sigma of 0.02
 C61B-C59
 2.5 with sigma of 0.02
 C59-O7
 2.5 with sigma of 0.02
 O7-C60B
 2.5 with sigma of 0.02
 C61A-C59
 2.5 with sigma of 0.02
 O7-C61A = C60A-C61A = C60A-C59 = C58B-C59 = O7-C58B
 1.5 with sigma of 0.02
 O7-C60A
 2.5 with sigma of 0.02
 C59-C61B
 2.5 with sigma of 0.02
 C58B-C61A
 2.5 with sigma of 0.02
 O7-C58A = C59-C58A = C59-C60B = C60B-C61B = O7-C61B
 1.5 with sigma of 0.02
 O7-C59
 2.5 with sigma of 0.02
 C60A-C58B
 2.5 with sigma of 0.02
 C58A-C60B
 2.5 with sigma of 0.02
 C61B-C58A
 2.5 with sigma of 0.02
 C60B-O7
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C58B \\sim C59 \\sim C58A \\sim C60B \\sim C60A \\sim C61A \\sim C61B: within
3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
O3 \\sim O2 \\sim O7: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 3A
O7: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Uanis(C59) \\sim Ueq, Uanis(C58B) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C61A)
\\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C60B) \\sim Ueq,
Uanis(C58A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H59C)=Sof(H59D)=Sof(C58B)=Sof(H58A)=Sof(H58B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C60B)=Sof(H60C)=
 Sof(H60D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16), C27(H27), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C53(H53A,H53B), C41(H41A,H41B), C42(H42A,H42B), C56(H56A,
 H56B), C40(H40A,H40B), C54(H54A,H54B), C44(H44A,H44B), C50(H50A,H50B),
 C43(H43A,H43B), C52(H52A,H52B), C47(H47A,H47B), C45(H45A,H45B), C48(H48A,H48B),
  C51(H51A,H51B), C46(H46A,H46B), C49(H49A,H49B), C55(H55A,H55B), C59(H59C,
 H59D), C59(H59A,H59B), C58B(H58A,H58B), C61A(H61A,H61B), C60A(H60A,H60B),
 C61B(H61C,H61D), C60B(H60C,H60D), C58A(H58C,H58D)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C12(H12), C4(H4), C5(H5), C13(H13)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C35(H35A,H35B,H35C), C9(H9A,H9B,H9C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C8(H8A,
 H8B,H8C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C),
 C37(H37A,H37B,H37C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.31830(2) 0.72412(2) 0.28805(2) 0.02175(8) Uani 1 1 d . . . . .
K1 K 0.83121(3) 0.27923(2) 0.27971(2) 0.02781(8) Uani 1 1 d . . . . .
O5 O 1.02646(9) 0.19999(9) 0.28342(7) 0.0381(3) Uani 1 1 d . . . . .
O1 O 0.90039(10) 0.37898(9) 0.43266(7) 0.0405(3) Uani 1 1 d . . . . .
O3 O 0.71037(10) 0.11212(9) 0.29934(8) 0.0420(3) Uani 1 1 d . . . . .
O2 O 0.78016(10) 0.46383(9) 0.31491(8) 0.0434(3) Uani 1 1 d . . . . .
O4 O 0.64524(10) 0.19232(10) 0.16391(8) 0.0439(3) Uani 1 1 d . . . . .
O6 O 0.95935(10) 0.33216(10) 0.18493(7) 0.0400(3) Uani 1 1 d . . . . .
N4 N 0.47881(10) 0.55439(9) 0.23624(7) 0.0279(3) Uani 1 1 d . . . . .
N6 N 0.74107(11) 0.38316(11) 0.15424(9) 0.0393(3) Uani 1 1 d . . . . .
N5 N 0.92309(12) 0.17065(11) 0.40632(9) 0.0391(3) Uani 1 1 d . . . . .
C10 C 0.58708(11) 0.74522(10) 0.29402(9) 0.0254(3) Uani 1 1 d . . . . .
C34 C 0.20491(13) 0.78548(11) 0.37585(9) 0.0293(3) Uani 1 1 d . . . . .
C11 C 0.66003(12) 0.76982(11) 0.36685(9) 0.0295(3) Uani 1 1 d . . . . .
C19 C 0.62629(13) 0.76358(12) 0.43960(9) 0.0348(4) Uani 1 1 d . . . . .
H19 H 0.546953 0.751018 0.425449 0.042 Uiso 1 1 calc R U . . .
C33 C 0.30304(13) 0.77122(12) 0.42420(9) 0.0312(3) Uani 1 1 d . . . . .
C31 C 0.21818(13) 0.62333(11) 0.35813(9) 0.0312(3) Uani 1 1 d . . . . .
C30 C 0.15232(12) 0.69408(12) 0.33562(9) 0.0297(3) Uani 1 1 d . . . . .
C2 C 0.42285(12) 0.46151(10) 0.20905(9) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.42868(14) 0.39218(12) 0.25798(10) 0.0338(3) Uani 1 1 d . . . . .
C22 C 0.24460(12) 0.81388(12) 0.17397(9) 0.0316(3) Uani 1 1 d . . . . .
C15 C 0.62509(13) 0.75107(11) 0.22837(9) 0.0300(3) Uani 1 1 d . . . . .
C39 C 0.15896(15) 0.87888(13) 0.37000(11) 0.0402(4) Uani 1 1 d . . . . .
H39A H 0.213414 0.933022 0.397394 0.060 Uiso 1 1 calc R U . . .
H39B H 0.098668 0.879029 0.392637 0.060 Uiso 1 1 calc R U . . .
H39C H 0.134824 0.885508 0.316145 0.060 Uiso 1 1 calc R U . . .
C35 C 0.04105(13) 0.67733(15) 0.28491(10) 0.0409(4) Uani 1 1 d . . . . .
H35A H 0.033107 0.723649 0.249397 0.061 Uiso 1 1 calc R U . . .
H35B H -0.009140 0.685995 0.316231 0.061 Uiso 1 1 calc R U . . .
H35C H 0.026467 0.611412 0.255966 0.061 Uiso 1 1 calc R U . . .
C16 C 0.54980(14) 0.72853(12) 0.14880(9) 0.0345(4) Uani 1 1 d . . . . .
H16 H 0.492972 0.676367 0.148979 0.041 Uiso 1 1 calc R U . . .
C27 C 0.14591(14) 0.65732(14) 0.10612(10) 0.0409(4) Uani 1 1 d . . . . .
H27 H 0.184666 0.659853 0.065721 0.049 Uiso 1 1 calc R U . . .
C7 C 0.36850(13) 0.43189(11) 0.13117(9) 0.0311(3) Uani 1 1 d . . . . .
C9 C 0.36944(16) 0.50022(13) 0.07492(10) 0.0411(4) Uani 1 1 d . . . . .
H9A H 0.441750 0.513602 0.069781 0.062 Uiso 1 1 calc R U . . .
H9B H 0.345470 0.560760 0.093319 0.062 Uiso 1 1 calc R U . . .
H9C H 0.321720 0.470662 0.025127 0.062 Uiso 1 1 calc R U . . .
C32 C 0.31079(13) 0.67078(12) 0.41327(9) 0.0319(3) Uani 1 1 d . . . . .
C14 C 0.73274(14) 0.78004(12) 0.23760(11) 0.0383(4) Uani 1 1 d . . . . .
H14 H 0.757805 0.783771 0.193615 0.046 Uiso 1 1 calc R U . . .
C6 C 0.31598(14) 0.33802(12) 0.10560(11) 0.0388(4) Uani 1 1 d . . . . .
H6 H 0.278069 0.319076 0.053385 0.047 Uiso 1 1 calc R U . . .
C12 C 0.76711(13) 0.79811(12) 0.37269(11) 0.0371(4) Uani 1 1 d . . . . .
H12 H 0.815856 0.814075 0.421865 0.044 Uiso 1 1 calc R U . . .
C24 C 0.35506(16) 0.95958(12) 0.25234(12) 0.0415(4) Uani 1 1 d . . . . .
H24 H 0.389226 0.964678 0.209762 0.050 Uiso 1 1 calc R U . . .
C21 C 0.66902(16) 0.67907(16) 0.47610(11) 0.0472(4) Uani 1 1 d . . . . .
H21A H 0.642050 0.618603 0.439982 0.071 Uiso 1 1 calc R U . . .
H21B H 0.645571 0.675972 0.522534 0.071 Uiso 1 1 calc R U . . .
H21C H 0.746828 0.688487 0.489155 0.071 Uiso 1 1 calc R U . . .
C4 C 0.37529(15) 0.29957(12) 0.23015(11) 0.0412(4) Uani 1 1 d . . . . .
H4 H 0.378172 0.253900 0.263813 0.049 Uiso 1 1 calc R U . . .
C57 C 0.82812(15) 0.42475(16) 0.12625(12) 0.0467(5) Uani 1 1 d . . . . .
H57A H 0.866732 0.482386 0.163461 0.056 Uiso 1 1 calc R U . . .
H57B H 0.797252 0.446490 0.077392 0.056 Uiso 1 1 calc R U . . .
C5 C 0.31809(15) 0.27221(12) 0.15474(12) 0.0424(4) Uani 1 1 d . . . . .
H5 H 0.280695 0.208940 0.136930 0.051 Uiso 1 1 calc R U . . .
C13 C 0.80391(13) 0.80347(13) 0.30901(12) 0.0410(4) Uani 1 1 d . . . . .
H13 H 0.876976 0.822939 0.314153 0.049 Uiso 1 1 calc R U . . .
C53 C 1.08141(15) 0.17639(17) 0.35430(12) 0.0499(5) Uani 1 1 d . . . . .
H53A H 1.113206 0.236408 0.391063 0.060 Uiso 1 1 calc R U . . .
H53B H 1.139516 0.138939 0.346926 0.060 Uiso 1 1 calc R U . . .
C41 C 0.89983(16) 0.31921(16) 0.48888(10) 0.0471(5) Uani 1 1 d . . . . .
H41A H 0.826266 0.290343 0.483992 0.057 Uiso 1 1 calc R U . . .
H41B H 0.928183 0.358130 0.540608 0.057 Uiso 1 1 calc R U . . .
C20 C 0.66029(16) 0.85868(16) 0.49657(12) 0.0531(5) Uani 1 1 d . . . . .
H20A H 0.737964 0.872551 0.511840 0.080 Uiso 1 1 calc R U . . .
H20B H 0.634561 0.852932 0.541755 0.080 Uiso 1 1 calc R U . . .
H20C H 0.630061 0.911302 0.472514 0.080 Uiso 1 1 calc R U . . .
C38 C 0.37988(15) 0.84751(15) 0.48325(11) 0.0457(4) Uani 1 1 d . . . . .
H38A H 0.444008 0.861581 0.466301 0.069 Uiso 1 1 calc R U . . .
H38B H 0.399013 0.823977 0.532020 0.069 Uiso 1 1 calc R U . . .
H38C H 0.346507 0.906504 0.489767 0.069 Uiso 1 1 calc R U . . .
C36 C 0.19196(17) 0.51564(13) 0.33366(12) 0.0455(4) Uani 1 1 d . . . . .
H36A H 0.125089 0.500858 0.293304 0.068 Uiso 1 1 calc R U . . .
H36B H 0.184615 0.485699 0.377464 0.068 Uiso 1 1 calc R U . . .
H36C H 0.249085 0.490207 0.314263 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4949(2) 0.41753(15) 0.33949(11) 0.0530(5) Uani 1 1 d . . . . .
H8A H 0.563147 0.453683 0.341342 0.079 Uiso 1 1 calc R U . . .
H8B H 0.507255 0.358140 0.360503 0.079 Uiso 1 1 calc R U . . .
H8C H 0.457357 0.457263 0.369727 0.079 Uiso 1 1 calc R U . . .
C18 C 0.60239(19) 0.69208(16) 0.08615(11) 0.0510(5) Uani 1 1 d . . . . .
H18A H 0.547423 0.665902 0.038788 0.077 Uiso 1 1 calc R U . . .
H18B H 0.645049 0.641310 0.102135 0.077 Uiso 1 1 calc R U . . .
H18C H 0.648317 0.745742 0.077493 0.077 Uiso 1 1 calc R U . . .
C42 C 0.84916(19) 0.46242(16) 0.44637(12) 0.0546(5) Uani 1 1 d . . . . .
H42A H 0.888347 0.502766 0.495826 0.066 Uiso 1 1 calc R U . . .
H42B H 0.775865 0.442540 0.448776 0.066 Uiso 1 1 calc R U . . .
C56 C 0.90613(16) 0.35633(16) 0.11394(11) 0.0466(5) Uani 1 1 d . . . . .
H56A H 0.868313 0.297020 0.078455 0.056 Uiso 1 1 calc R U . . .
H56B H 0.958463 0.386949 0.090842 0.056 Uiso 1 1 calc R U . . .
C40 C 0.96769(16) 0.24077(17) 0.47743(10) 0.0482(5) Uani 1 1 d . . . . .
H40A H 1.038672 0.270859 0.476984 0.058 Uiso 1 1 calc R U . . .
H40B H 0.977295 0.205763 0.521303 0.058 Uiso 1 1 calc R U . . .
C28 C 0.03364(16) 0.6833(2) 0.07542(12) 0.0602(6) Uani 1 1 d . . . . .
H28A H -0.006460 0.632956 0.032903 0.090 Uiso 1 1 calc R U . . .
H28B H 0.038395 0.745376 0.057528 0.090 Uiso 1 1 calc R U . . .
H28C H -0.002664 0.688011 0.116241 0.090 Uiso 1 1 calc R U . . .
C54 C 1.09725(15) 0.25388(15) 0.25208(13) 0.0491(5) Uani 1 1 d . . . . .
H54A H 1.156578 0.217007 0.246780 0.059 Uiso 1 1 calc R U . . .
H54B H 1.127393 0.315745 0.286897 0.059 Uiso 1 1 calc R U . . .
C25 C 0.44117(19) 0.97795(15) 0.32736(13) 0.0556(5) Uani 1 1 d . . . . .
H25A H 0.478305 1.043607 0.335525 0.083 Uiso 1 1 calc R U . . .
H25B H 0.491889 0.931213 0.325551 0.083 Uiso 1 1 calc R U . . .
H25C H 0.408856 0.970885 0.369388 0.083 Uiso 1 1 calc R U . . .
C37 C 0.39627(16) 0.62132(16) 0.45807(12) 0.0476(5) Uani 1 1 d . . . . .
H37A H 0.441618 0.598831 0.425775 0.071 Uiso 1 1 calc R U . . .
H37B H 0.363601 0.565978 0.474820 0.071 Uiso 1 1 calc R U . . .
H37C H 0.439316 0.666902 0.502807 0.071 Uiso 1 1 calc R U . . .
C23 C 0.22785(17) 0.85657(17) 0.10135(12) 0.0502(5) Uani 1 1 d . . . . .
H23A H 0.288049 0.905505 0.105778 0.075 Uiso 1 1 calc R U . . .
H23B H 0.162198 0.886539 0.093266 0.075 Uiso 1 1 calc R U . . .
H23C H 0.222467 0.805306 0.057983 0.075 Uiso 1 1 calc R U . . .
C44 C 0.75069(17) 0.52229(14) 0.25722(14) 0.0508(5) Uani 1 1 d . . . . .
H44A H 0.815168 0.555539 0.248343 0.061 Uiso 1 1 calc R U . . .
H44B H 0.708720 0.571962 0.274004 0.061 Uiso 1 1 calc R U . . .
C50 C 0.58697(15) 0.25349(17) 0.11790(13) 0.0532(5) Uani 1 1 d . . . . .
H50A H 0.548671 0.293837 0.147971 0.064 Uiso 1 1 calc R U . . .
H50B H 0.534223 0.213933 0.073238 0.064 Uiso 1 1 calc R U . . .
C29 C 0.13946(17) 0.55545(15) 0.12408(12) 0.0511(5) Uani 1 1 d . . . . .
H29A H 0.092796 0.549233 0.157866 0.077 Uiso 1 1 calc R U . . .
H29B H 0.210626 0.542264 0.149427 0.077 Uiso 1 1 calc R U . . .
H29C H 0.110803 0.509089 0.076547 0.077 Uiso 1 1 calc R U . . .
C43 C 0.84661(18) 0.51882(14) 0.38344(13) 0.0538(5) Uani 1 1 d . . . . .
H43A H 0.819035 0.580696 0.395179 0.065 Uiso 1 1 calc R U . . .
H43B H 0.919274 0.533424 0.377827 0.065 Uiso 1 1 calc R U . . .
C52 C 1.00565(17) 0.11768(16) 0.38571(13) 0.0522(5) Uani 1 1 d . . . . .
H52A H 0.971252 0.059938 0.347097 0.063 Uiso 1 1 calc R U . . .
H52B H 1.046706 0.094999 0.431539 0.063 Uiso 1 1 calc R U . . .
C47 C 0.76584(18) 0.04762(14) 0.34301(14) 0.0532(5) Uani 1 1 d . . . . .
H47A H 0.808568 0.012363 0.313424 0.064 Uiso 1 1 calc R U . . .
H47B H 0.714285 -0.000317 0.354064 0.064 Uiso 1 1 calc R U . . .
C45 C 0.68622(16) 0.45911(16) 0.18516(13) 0.0519(5) Uani 1 1 d . . . . .
H45A H 0.621093 0.428284 0.194830 0.062 Uiso 1 1 calc R U . . .
H45B H 0.663953 0.500193 0.146007 0.062 Uiso 1 1 calc R U . . .
C48 C 0.64008(16) 0.06015(14) 0.23068(13) 0.0492(5) Uani 1 1 d . . . . .
H48A H 0.591941 0.009883 0.242553 0.059 Uiso 1 1 calc R U . . .
H48B H 0.681166 0.027818 0.198180 0.059 Uiso 1 1 calc R U . . .
C51 C 0.66510(16) 0.31703(18) 0.09158(12) 0.0537(5) Uani 1 1 d . . . . .
H51A H 0.704735 0.275411 0.063575 0.064 Uiso 1 1 calc R U . . .
H51B H 0.625179 0.355265 0.055558 0.064 Uiso 1 1 calc R U . . .
C17 C 0.49667(18) 0.81527(17) 0.12861(12) 0.0544(5) Uani 1 1 d . . . . .
H17A H 0.549415 0.865417 0.122774 0.082 Uiso 1 1 calc R U . . .
H17B H 0.465144 0.840399 0.169373 0.082 Uiso 1 1 calc R U . . .
H17C H 0.440901 0.796415 0.080550 0.082 Uiso 1 1 calc R U . . .
C46 C 0.83715(17) 0.10312(16) 0.41632(13) 0.0527(5) Uani 1 1 d . . . . .
H46A H 0.793731 0.140051 0.444254 0.063 Uiso 1 1 calc R U . . .
H46B H 0.869090 0.056799 0.448255 0.063 Uiso 1 1 calc R U . . .
C49 C 0.57655(15) 0.12822(16) 0.18907(13) 0.0526(5) Uani 1 1 d . . . . .
H49A H 0.521016 0.091475 0.144646 0.063 Uiso 1 1 calc R U . . .
H49B H 0.541190 0.165442 0.223324 0.063 Uiso 1 1 calc R U . . .
C55 C 1.03976(17) 0.27338(17) 0.17611(13) 0.0525(5) Uani 1 1 d . . . . .
H55A H 1.090156 0.306823 0.152946 0.063 Uiso 1 1 calc R U . . .
H55B H 1.007226 0.211689 0.141785 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2778(2) 1.03431(15) 0.25205(19) 0.0729(8) Uani 1 1 d . . . . .
H26A H 0.246446 1.032261 0.295150 0.109 Uiso 1 1 calc R U . . .
H26B H 0.221357 1.019839 0.204108 0.109 Uiso 1 1 calc R U . . .
H26C H 0.315858 1.098855 0.256706 0.109 Uiso 1 1 calc R U . . .
N1 N 0.47780(9) 0.71702(8) 0.28718(7) 0.0231(2) Uani 1 1 d . . . . .
N3 N 0.30159(11) 0.86145(9) 0.24178(8) 0.0304(3) Uani 1 1 d . . . . .
N2 N 0.20691(10) 0.72322(10) 0.17512(7) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.42771(11) 0.62379(10) 0.25891(8) 0.0230(3) Uani 1 1 d . . . . .
C59 C -0.0173(5) 0.9513(5) 0.0785(4) 0.1687(18) Uani 1 1 d D U . . .
H59C H 0.040441 0.910457 0.079008 0.202 Uiso 0.617(6) 1 calc R U P A 2
H59D H -0.000659 1.010351 0.058016 0.202 Uiso 0.617(6) 1 calc R U P A 2
H59A H 0.021850 0.904023 0.055179 0.202 Uiso 0.383(6) 1 calc R U P A 1
H59B H 0.032091 1.010715 0.103696 0.202 Uiso 0.383(6) 1 calc R U P A 1
C58B C -0.0339(7) 0.9741(8) 0.1523(5) 0.156(2) Uani 0.617(6) 1 d D U P A 2
H58A H 0.011136 1.034654 0.180795 0.187 Uiso 0.617(6) 1 calc R U P A 2
H58B H -0.016526 0.921423 0.181902 0.187 Uiso 0.617(6) 1 calc R U P A 2
O7 O -0.1461(8) 0.9855(8) 0.1394(5) 0.390(5) Uani 1 1 d D U . . .
C61A C -0.2059(7) 0.9542(8) 0.0475(5) 0.154(2) Uani 0.617(6) 1 d D U P A 2
H61A H -0.277531 0.917796 0.037660 0.185 Uiso 0.617(6) 1 calc R U P A 2
H61B H -0.209760 1.009915 0.020044 0.185 Uiso 0.617(6) 1 calc R U P A 2
C60A C -0.1291(7) 0.8938(7) 0.0311(5) 0.161(2) Uani 0.617(6) 1 d D U P A 2
H60A H -0.133893 0.882825 -0.024196 0.194 Uiso 0.617(6) 1 calc R U P A 2
H60B H -0.140411 0.830503 0.047349 0.194 Uiso 0.617(6) 1 calc R U P A 2
C61B C -0.1666(11) 1.0363(10) 0.0755(8) 0.147(2) Uani 0.383(6) 1 d D U P A 1
H61C H -0.132444 1.104238 0.090111 0.177 Uiso 0.383(6) 1 calc R U P A 1
H61D H -0.243703 1.034856 0.052692 0.177 Uiso 0.383(6) 1 calc R U P A 1
C60B C -0.1122(11) 0.9737(13) 0.0186(6) 0.164(3) Uani 0.383(6) 1 d D U P A 1
H60C H -0.159200 0.914374 -0.010302 0.197 Uiso 0.383(6) 1 calc R U P A 1
H60D H -0.089727 1.011911 -0.017337 0.197 Uiso 0.383(6) 1 calc R U P A 1
C58A C -0.0661(12) 0.9105(11) 0.1331(9) 0.159(3) Uani 0.383(6) 1 d D U P A 1
H58C H -0.013845 0.911203 0.182580 0.190 Uiso 0.383(6) 1 calc R U P A 1
H58D H -0.102715 0.844083 0.112347 0.190 Uiso 0.383(6) 1 calc R U P A 1


_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 C34 2.5649(15) . ?
Sc1 C33 2.5535(15) . ?
Sc1 C31 2.5334(15) . ?
Sc1 C30 2.5612(15) . ?
Sc1 C32 2.5374(15) . ?
Sc1 N1 2.1059(12) . ?
Sc1 N3 2.2284(13) . ?
Sc1 N2 2.2152(13) . ?
Sc1 C1 2.2076(14) . ?
K1 O5 2.8721(12) . ?
K1 O1 2.8391(12) . ?
K1 O3 2.8371(12) . ?
K1 O2 2.7730(12) . ?
K1 O4 2.8476(13) . ?
K1 O6 2.8281(12) . ?
K1 N6 2.9580(14) . ?
K1 N5 3.0217(14) . ?
O5 C53 1.421(2) . ?
O5 C54 1.426(2) . ?
O1 C41 1.422(2) . ?
O1 C42 1.428(2) . ?
O3 C47 1.425(2) . ?
O3 C48 1.419(2) . ?
O2 C44 1.431(2) . ?
O2 C43 1.414(2) . ?
O4 C50 1.429(2) . ?
O4 C49 1.421(2) . ?
O6 C56 1.419(2) . ?
O6 C55 1.424(2) . ?
N4 C2 1.4011(19) . ?
N4 C1 1.3114(19) . ?
N6 C57 1.472(2) . ?
N6 C45 1.468(3) . ?
N6 C51 1.464(3) . ?
N5 C40 1.474(3) . ?
N5 C52 1.463(2) . ?
N5 C46 1.473(2) . ?
C10 C11 1.412(2) . ?
C10 C15 1.423(2) . ?
C10 N1 1.4215(19) . ?
C34 C33 1.418(2) . ?
C34 C30 1.414(2) . ?
C34 C39 1.503(2) . ?
C11 C19 1.518(2) . ?
C11 C12 1.398(2) . ?
C19 H19 1.0000 . ?
C19 C21 1.530(3) . ?
C19 C20 1.534(2) . ?
C33 C32 1.418(2) . ?
C33 C38 1.510(2) . ?
C31 C30 1.416(2) . ?
C31 C32 1.413(2) . ?
C31 C36 1.504(2) . ?
C30 C35 1.500(2) . ?
C2 C3 1.412(2) . ?
C2 C7 1.412(2) . ?
C3 C4 1.388(2) . ?
C3 C8 1.505(3) . ?
C22 C23 1.513(2) . ?
C22 N3 1.329(2) . ?
C22 N2 1.334(2) . ?
C15 C16 1.517(2) . ?
C15 C14 1.395(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C18 1.533(2) . ?
C16 C17 1.507(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(3) . ?
C27 C29 1.518(3) . ?
C27 N2 1.461(2) . ?
C7 C9 1.510(2) . ?
C7 C6 1.395(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 C37 1.504(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.519(3) . ?
C24 C26 1.525(3) . ?
C24 N3 1.458(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.502(3) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.509(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.504(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.487(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.486(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.494(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.513(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.497(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.494(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 C1 1.3825(18) . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58B 1.421(8) . ?
C59 C60A 1.586(8) . ?
C59 C60B 1.530(10) . ?
C59 C58A 1.468(10) . ?
C58B H58A 0.9900 . ?
C58B H58B 0.9900 . ?
C58B O7 1.459(9) . ?
O7 C61A 1.649(9) . ?
O7 C61B 1.441(10) . ?
O7 C58A 1.567(11) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C60A 1.435(9) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C60B 1.612(11) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C58A H58C 0.9900 . ?
C58A H58D 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
C33 Sc1 C34 32.16(5) . . ?
C33 Sc1 C30 53.20(5) . . ?
C31 Sc1 C34 53.42(5) . . ?
C31 Sc1 C33 53.56(5) . . ?
C31 Sc1 C30 32.26(5) . . ?
C31 Sc1 C32 32.36(5) . . ?
C30 Sc1 C34 32.03(5) . . ?
C32 Sc1 C34 53.38(5) . . ?
C32 Sc1 C33 32.35(5) . . ?
C32 Sc1 C30 53.31(5) . . ?
N1 Sc1 C34 141.28(5) . . ?
N1 Sc1 C33 110.85(5) . . ?
N1 Sc1 C31 124.58(5) . . ?
N1 Sc1 C30 155.61(5) . . ?
N1 Sc1 C32 102.90(5) . . ?
N1 Sc1 N3 96.96(5) . . ?
N1 Sc1 N2 115.20(5) . . ?
N1 Sc1 C1 37.29(5) . . ?
N3 Sc1 C34 86.55(5) . . ?
N3 Sc1 C33 102.73(5) . . ?
N3 Sc1 C31 136.37(5) . . ?
N3 Sc1 C30 104.39(5) . . ?
N3 Sc1 C32 134.98(5) . . ?
N2 Sc1 C34 100.04(5) . . ?
N2 Sc1 C33 132.20(5) . . ?
N2 Sc1 C31 105.91(5) . . ?
N2 Sc1 C30 86.06(5) . . ?
N2 Sc1 C32 137.36(5) . . ?
N2 Sc1 N3 60.24(5) . . ?
C1 Sc1 C34 149.92(5) . . ?
C1 Sc1 C33 122.63(5) . . ?
C1 Sc1 C31 100.57(5) . . ?
C1 Sc1 C30 130.42(5) . . ?
C1 Sc1 C32 96.67(5) . . ?
C1 Sc1 N3 122.24(5) . . ?
C1 Sc1 N2 102.06(5) . . ?
O5 K1 N6 119.34(4) . . ?
O5 K1 N5 60.27(4) . . ?
O1 K1 O5 94.66(4) . . ?
O1 K1 O4 142.31(4) . . ?
O1 K1 N6 120.14(4) . . ?
O1 K1 N5 60.63(4) . . ?
O3 K1 O5 98.04(4) . . ?
O3 K1 O1 100.46(4) . . ?
O3 K1 O4 60.05(4) . . ?
O3 K1 N6 119.21(4) . . ?
O3 K1 N5 60.41(4) . . ?
O2 K1 O5 134.29(4) . . ?
O2 K1 O1 60.32(4) . . ?
O2 K1 O3 122.41(4) . . ?
O2 K1 O4 100.98(4) . . ?
O2 K1 O6 94.66(4) . . ?
O2 K1 N6 60.80(4) . . ?
O2 K1 N5 119.96(4) . . ?
O4 K1 O5 118.54(4) . . ?
O4 K1 N6 60.22(4) . . ?
O4 K1 N5 119.26(4) . . ?
O6 K1 O5 59.35(4) . . ?
O6 K1 O1 114.32(4) . . ?
O6 K1 O3 138.84(4) . . ?
O6 K1 O4 98.67(4) . . ?
O6 K1 N6 61.25(4) . . ?
O6 K1 N5 118.51(4) . . ?
N6 K1 N5 179.23(5) . . ?
C53 O5 K1 116.49(10) . . ?
C53 O5 C54 110.74(15) . . ?
C54 O5 K1 113.89(10) . . ?
C41 O1 K1 114.46(11) . . ?
C41 O1 C42 111.54(15) . . ?
C42 O1 K1 113.79(11) . . ?
C47 O3 K1 117.51(11) . . ?
C48 O3 K1 114.02(11) . . ?
C48 O3 C47 110.47(15) . . ?
C44 O2 K1 121.26(11) . . ?
C43 O2 K1 114.51(11) . . ?
C43 O2 C44 111.61(15) . . ?
C50 O4 K1 117.81(11) . . ?
C49 O4 K1 113.90(11) . . ?
C49 O4 C50 111.34(15) . . ?
C56 O6 K1 116.73(10) . . ?
C56 O6 C55 110.95(15) . . ?
C55 O6 K1 116.93(11) . . ?
C1 N4 C2 118.36(13) . . ?
C57 N6 K1 108.83(10) . . ?
C45 N6 K1 107.51(11) . . ?
C45 N6 C57 111.09(16) . . ?
C51 N6 K1 110.46(11) . . ?
C51 N6 C57 109.49(16) . . ?
C51 N6 C45 109.44(16) . . ?
C40 N5 K1 108.62(11) . . ?
C52 N5 K1 109.13(11) . . ?
C52 N5 C40 110.66(16) . . ?
C52 N5 C46 110.30(17) . . ?
C46 N5 K1 108.66(11) . . ?
C46 N5 C40 109.43(16) . . ?
C11 C10 C15 118.60(14) . . ?
C11 C10 N1 120.20(13) . . ?
N1 C10 C15 121.19(13) . . ?
C33 C34 Sc1 73.48(9) . . ?
C33 C34 C39 127.53(15) . . ?
C30 C34 Sc1 73.84(8) . . ?
C30 C34 C33 107.93(14) . . ?
C30 C34 C39 124.45(15) . . ?
C39 C34 Sc1 121.22(11) . . ?
C10 C11 C19 121.85(14) . . ?
C12 C11 C10 119.55(15) . . ?
C12 C11 C19 118.57(15) . . ?
C11 C19 H19 107.7 . . ?
C11 C19 C21 110.91(14) . . ?
C11 C19 C20 111.74(16) . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 110.95(16) . . ?
C20 C19 H19 107.7 . . ?
C34 C33 Sc1 74.36(9) . . ?
C34 C33 C32 107.84(14) . . ?
C34 C33 C38 126.10(16) . . ?
C32 C33 Sc1 73.20(9) . . ?
C32 C33 C38 125.73(16) . . ?
C38 C33 Sc1 123.42(11) . . ?
C30 C31 Sc1 74.95(9) . . ?
C30 C31 C36 126.82(16) . . ?
C32 C31 Sc1 73.98(9) . . ?
C32 C31 C30 107.95(14) . . ?
C32 C31 C36 125.03(16) . . ?
C36 C31 Sc1 120.95(11) . . ?
C34 C30 Sc1 74.13(9) . . ?
C34 C30 C31 108.17(14) . . ?
C34 C30 C35 124.20(15) . . ?
C31 C30 Sc1 72.79(9) . . ?
C31 C30 C35 127.32(15) . . ?
C35 C30 Sc1 123.99(11) . . ?
N4 C2 C3 120.09(14) . . ?
N4 C2 C7 121.30(14) . . ?
C7 C2 C3 118.31(14) . . ?
C2 C3 C8 120.28(15) . . ?
C4 C3 C2 119.80(16) . . ?
C4 C3 C8 119.90(16) . . ?
N3 C22 C23 123.42(16) . . ?
N3 C22 N2 113.74(14) . . ?
N2 C22 C23 122.79(16) . . ?
C10 C15 C16 120.92(14) . . ?
C14 C15 C10 119.39(15) . . ?
C14 C15 C16 119.68(15) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C16 H16 107.5 . . ?
C15 C16 C18 113.97(15) . . ?
C18 C16 H16 107.5 . . ?
C17 C16 C15 111.00(14) . . ?
C17 C16 H16 107.5 . . ?
C17 C16 C18 109.05(16) . . ?
C28 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C29 C27 C28 109.94(18) . . ?
N2 C27 H27 108.5 . . ?
N2 C27 C28 112.79(16) . . ?
N2 C27 C29 108.42(15) . . ?
C2 C7 C9 120.43(14) . . ?
C6 C7 C2 119.84(15) . . ?
C6 C7 C9 119.70(15) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C32 Sc1 74.45(9) . . ?
C33 C32 C37 126.38(16) . . ?
C31 C32 Sc1 73.66(9) . . ?
C31 C32 C33 108.11(14) . . ?
C31 C32 C37 125.22(16) . . ?
C37 C32 Sc1 122.76(11) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.76(17) . . ?
C13 C14 H14 119.1 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.21(17) . . ?
C5 C6 H6 119.4 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.79(16) . . ?
C13 C12 H12 119.1 . . ?
C25 C24 H24 108.7 . . ?
C25 C24 C26 110.65(19) . . ?
C26 C24 H24 108.7 . . ?
N3 C24 H24 108.7 . . ?
N3 C24 C25 108.13(15) . . ?
N3 C24 C26 111.86(16) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.59(17) . . ?
C5 C4 H4 119.2 . . ?
N6 C57 H57A 108.7 . . ?
N6 C57 H57B 108.7 . . ?
N6 C57 C56 114.16(16) . . ?
H57A C57 H57B 107.6 . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C6 C5 C4 119.08(16) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 118.90(16) . . ?
C12 C13 H13 120.5 . . ?
O5 C53 H53A 109.7 . . ?
O5 C53 H53B 109.7 . . ?
O5 C53 C52 109.92(16) . . ?
H53A C53 H53B 108.2 . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
O1 C41 H41A 110.0 . . ?
O1 C41 H41B 110.0 . . ?
O1 C41 C40 108.62(14) . . ?
H41A C41 H41B 108.3 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C42 H42A 109.9 . . ?
O1 C42 H42B 109.9 . . ?
O1 C42 C43 109.01(16) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O6 C56 C57 109.57(15) . . ?
O6 C56 H56A 109.8 . . ?
O6 C56 H56B 109.8 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
N5 C40 C41 113.75(15) . . ?
N5 C40 H40A 108.8 . . ?
N5 C40 H40B 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C54 H54A 109.7 . . ?
O5 C54 H54B 109.7 . . ?
O5 C54 C55 110.03(16) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C44 H44A 109.9 . . ?
O2 C44 H44B 109.9 . . ?
O2 C44 C45 108.93(15) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
O4 C50 H50A 110.1 . . ?
O4 C50 H50B 110.1 . . ?
O4 C50 C51 108.04(16) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C43 C42 108.79(17) . . ?
O2 C43 H43A 109.9 . . ?
O2 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N5 C52 C53 113.85(17) . . ?
N5 C52 H52A 108.8 . . ?
N5 C52 H52B 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
O3 C47 H47A 109.7 . . ?
O3 C47 H47B 109.7 . . ?
O3 C47 C46 109.86(16) . . ?
H47A C47 H47B 108.2 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
N6 C45 C44 114.75(15) . . ?
N6 C45 H45A 108.6 . . ?
N6 C45 H45B 108.6 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
O3 C48 H48A 109.8 . . ?
O3 C48 H48B 109.8 . . ?
O3 C48 C49 109.45(16) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
N6 C51 C50 113.42(17) . . ?
N6 C51 H51A 108.9 . . ?
N6 C51 H51B 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
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 . . ?
N5 C46 C47 114.04(17) . . ?
N5 C46 H46A 108.7 . . ?
N5 C46 H46B 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
O4 C49 C48 109.13(16) . . ?
O4 C49 H49A 109.9 . . ?
O4 C49 H49B 109.9 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O6 C55 C54 109.34(16) . . ?
O6 C55 H55A 109.8 . . ?
O6 C55 H55B 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 N1 Sc1 161.26(10) . . ?
C1 N1 Sc1 75.35(8) . . ?
C1 N1 C10 123.30(12) . . ?
C22 N3 Sc1 91.38(10) . . ?
C22 N3 C24 122.57(15) . . ?
C24 N3 Sc1 141.37(12) . . ?
C22 N2 Sc1 91.84(10) . . ?
C22 N2 C27 122.48(14) . . ?
C27 N2 Sc1 141.47(12) . . ?
N4 C1 Sc1 170.76(11) . . ?
N4 C1 N1 121.70(13) . . ?
N1 C1 Sc1 67.36(7) . . ?
H59C C59 H59D 109.3 . . ?
H59A C59 H59B 109.0 . . ?
C58B C59 H59C 111.5 . . ?
C58B C59 H59D 111.5 . . ?
C58B C59 C60A 101.6(6) . . ?
C60A C59 H59C 111.5 . . ?
C60A C59 H59D 111.5 . . ?
C60B C59 H59A 111.0 . . ?
C60B C59 H59B 111.0 . . ?
C58A C59 H59A 111.0 . . ?
C58A C59 H59B 111.0 . . ?
C58A C59 C60B 103.7(8) . . ?
C59 C58B H58A 110.6 . . ?
C59 C58B H58B 110.6 . . ?
C59 C58B O7 105.6(6) . . ?
H58A C58B H58B 108.8 . . ?
O7 C58B H58A 110.6 . . ?
O7 C58B H58B 110.6 . . ?
C58B O7 C61A 109.3(6) . . ?
C61B O7 C58A 112.4(7) . . ?
O7 C61A H61A 112.7 . . ?
O7 C61A H61B 112.7 . . ?
H61A C61A H61B 110.2 . . ?
C60A C61A O7 95.2(6) . . ?
C60A C61A H61A 112.7 . . ?
C60A C61A H61B 112.7 . . ?
C59 C60A H60A 110.7 . . ?
C59 C60A H60B 110.7 . . ?
C61A C60A C59 105.1(6) . . ?
C61A C60A H60A 110.7 . . ?
C61A C60A H60B 110.7 . . ?
H60A C60A H60B 108.8 . . ?
O7 C61B H61C 111.6 . . ?
O7 C61B H61D 111.6 . . ?
O7 C61B C60B 100.6(7) . . ?
H61C C61B H61D 109.4 . . ?
C60B C61B H61C 111.6 . . ?
C60B C61B H61D 111.6 . . ?
C59 C60B C61B 98.3(7) . . ?
C59 C60B H60C 112.1 . . ?
C59 C60B H60D 112.1 . . ?
C61B C60B H60C 112.1 . . ?
C61B C60B H60D 112.1 . . ?
H60C C60B H60D 109.7 . . ?
C59 C58A O7 98.1(7) . . ?
C59 C58A H58C 112.1 . . ?
C59 C58A H58D 112.1 . . ?
O7 C58A H58C 112.1 . . ?
O7 C58A H58D 112.1 . . ?
H58C C58A H58D 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 C34 C33 C32 -66.09(11) . . . . ?
Sc1 C34 C33 C38 120.25(16) . . . . ?
Sc1 C34 C30 C31 65.35(11) . . . . ?
Sc1 C34 C30 C35 -120.63(15) . . . . ?
Sc1 C33 C32 C31 -66.54(11) . . . . ?
Sc1 C33 C32 C37 119.51(16) . . . . ?
Sc1 C31 C30 C34 -66.24(11) . . . . ?
Sc1 C31 C30 C35 119.99(16) . . . . ?
Sc1 C31 C32 C33 67.06(11) . . . . ?
Sc1 C31 C32 C37 -118.90(16) . . . . ?
Sc1 N1 C1 N4 177.93(14) . . . . ?
K1 O5 C53 C52 48.9(2) . . . . ?
K1 O5 C54 C55 -49.46(19) . . . . ?
K1 O1 C41 C40 56.78(17) . . . . ?
K1 O1 C42 C43 -45.3(2) . . . . ?
K1 O3 C47 C46 48.5(2) . . . . ?
K1 O3 C48 C49 -49.69(18) . . . . ?
K1 O2 C44 C45 36.9(2) . . . . ?
K1 O2 C43 C42 -53.38(19) . . . . ?
K1 O4 C50 C51 47.4(2) . . . . ?
K1 O4 C49 C48 -49.0(2) . . . . ?
K1 O6 C56 C57 47.18(18) . . . . ?
K1 O6 C55 C54 -45.6(2) . . . . ?
K1 N6 C57 C56 45.85(18) . . . . ?
K1 N6 C45 C44 50.78(18) . . . . ?
K1 N6 C51 C50 46.8(2) . . . . ?
K1 N5 C40 C41 41.14(18) . . . . ?
K1 N5 C52 C53 45.4(2) . . . . ?
K1 N5 C46 C47 44.9(2) . . . . ?
O5 C53 C52 N5 -65.5(2) . . . . ?
O5 C54 C55 O6 63.4(2) . . . . ?
O1 C41 C40 N5 -67.9(2) . . . . ?
O1 C42 C43 O2 66.2(2) . . . . ?
O3 C47 C46 N5 -64.5(2) . . . . ?
O3 C48 C49 O4 66.8(2) . . . . ?
O2 C44 C45 N6 -60.3(2) . . . . ?
O4 C50 C51 N6 -64.1(3) . . . . ?
N4 C2 C3 C4 -178.33(15) . . . . ?
N4 C2 C3 C8 0.0(2) . . . . ?
N4 C2 C7 C9 0.0(2) . . . . ?
N4 C2 C7 C6 178.24(14) . . . . ?
N6 C57 C56 O6 -64.5(2) . . . . ?
C10 C11 C19 C21 108.41(17) . . . . ?
C10 C11 C19 C20 -127.23(16) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C10 C15 C16 C18 -152.91(15) . . . . ?
C10 C15 C16 C17 83.50(19) . . . . ?
C10 C15 C14 C13 -0.1(2) . . . . ?
C10 N1 C1 Sc1 -177.94(13) . . . . ?
C10 N1 C1 N4 0.0(2) . . . . ?
C34 C33 C32 Sc1 66.86(11) . . . . ?
C34 C33 C32 C31 0.32(17) . . . . ?
C34 C33 C32 C37 -173.63(15) . . . . ?
C11 C10 C15 C16 -178.09(14) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
C11 C10 N1 Sc1 75.9(3) . . . . ?
C11 C10 N1 C1 -110.30(16) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C19 C11 C12 C13 178.64(15) . . . . ?
C33 C34 C30 Sc1 -66.11(11) . . . . ?
C33 C34 C30 C31 -0.76(17) . . . . ?
C33 C34 C30 C35 173.25(14) . . . . ?
C30 C34 C33 Sc1 66.36(10) . . . . ?
C30 C34 C33 C32 0.27(17) . . . . ?
C30 C34 C33 C38 -173.40(15) . . . . ?
C30 C31 C32 Sc1 -67.85(11) . . . . ?
C30 C31 C32 C33 -0.79(17) . . . . ?
C30 C31 C32 C37 173.25(15) . . . . ?
C2 N4 C1 N1 179.31(13) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C2 C7 C6 C5 -1.6(3) . . . . ?
C3 C2 C7 C9 -173.73(15) . . . . ?
C3 C2 C7 C6 4.5(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C15 C10 C11 C19 -178.75(14) . . . . ?
C15 C10 C11 C12 -0.7(2) . . . . ?
C15 C10 N1 Sc1 -102.9(3) . . . . ?
C15 C10 N1 C1 70.86(19) . . . . ?
C15 C14 C13 C12 -0.1(3) . . . . ?
C39 C34 C33 Sc1 -116.99(16) . . . . ?
C39 C34 C33 C32 176.92(15) . . . . ?
C39 C34 C33 C38 3.3(3) . . . . ?
C39 C34 C30 Sc1 117.10(15) . . . . ?
C39 C34 C30 C31 -177.54(14) . . . . ?
C39 C34 C30 C35 -3.5(2) . . . . ?
C16 C15 C14 C13 178.50(15) . . . . ?
C7 C2 C3 C4 -4.5(2) . . . . ?
C7 C2 C3 C8 173.82(16) . . . . ?
C7 C6 C5 C4 -1.4(3) . . . . ?
C9 C7 C6 C5 176.67(17) . . . . ?
C32 C31 C30 Sc1 67.20(11) . . . . ?
C32 C31 C30 C34 0.96(17) . . . . ?
C32 C31 C30 C35 -172.81(15) . . . . ?
C14 C15 C16 C18 28.5(2) . . . . ?
C14 C15 C16 C17 -95.05(19) . . . . ?
C12 C11 C19 C21 -69.70(19) . . . . ?
C12 C11 C19 C20 54.7(2) . . . . ?
C57 N6 C45 C44 -68.2(2) . . . . ?
C57 N6 C51 C50 166.67(18) . . . . ?
C53 O5 C54 C55 176.97(17) . . . . ?
C41 O1 C42 C43 -176.68(17) . . . . ?
C38 C33 C32 Sc1 -119.44(16) . . . . ?
C38 C33 C32 C31 174.02(15) . . . . ?
C38 C33 C32 C37 0.1(3) . . . . ?
C36 C31 C30 Sc1 -117.65(16) . . . . ?
C36 C31 C30 C34 176.12(15) . . . . ?
C36 C31 C30 C35 2.3(3) . . . . ?
C36 C31 C32 Sc1 116.88(16) . . . . ?
C36 C31 C32 C33 -176.06(15) . . . . ?
C36 C31 C32 C37 -2.0(3) . . . . ?
C8 C3 C4 C5 -176.74(18) . . . . ?
C42 O1 C41 C40 -172.23(16) . . . . ?
C56 O6 C55 C54 177.09(16) . . . . ?
C40 N5 C52 C53 -74.0(2) . . . . ?
C40 N5 C46 C47 163.31(17) . . . . ?
C28 C27 N2 Sc1 138.73(17) . . . . ?
C28 C27 N2 C22 -71.9(2) . . . . ?
C54 O5 C53 C52 -178.84(17) . . . . ?
C25 C24 N3 Sc1 -12.7(2) . . . . ?
C25 C24 N3 C22 -160.40(16) . . . . ?
C23 C22 N3 Sc1 -161.46(15) . . . . ?
C23 C22 N3 C24 -1.0(2) . . . . ?
C23 C22 N2 Sc1 161.38(15) . . . . ?
C23 C22 N2 C27 -0.1(2) . . . . ?
C44 O2 C43 C42 164.05(16) . . . . ?
C50 O4 C49 C48 174.86(18) . . . . ?
C29 C27 N2 Sc1 16.7(2) . . . . ?
C29 C27 N2 C22 166.10(15) . . . . ?
C43 O2 C44 C45 176.63(17) . . . . ?
C52 N5 C40 C41 160.92(16) . . . . ?
C52 N5 C46 C47 -74.7(2) . . . . ?
C47 O3 C48 C49 175.39(17) . . . . ?
C45 N6 C57 C56 164.03(16) . . . . ?
C45 N6 C51 C50 -71.4(2) . . . . ?
C48 O3 C47 C46 -178.27(17) . . . . ?
C51 N6 C57 C56 -75.0(2) . . . . ?
C51 N6 C45 C44 170.78(17) . . . . ?
C46 N5 C40 C41 -77.3(2) . . . . ?
C46 N5 C52 C53 164.72(17) . . . . ?
C49 O4 C50 C51 -178.30(18) . . . . ?
C55 O6 C56 C57 -175.44(16) . . . . ?
C26 C24 N3 Sc1 -134.80(19) . . . . ?
C26 C24 N3 C22 77.5(2) . . . . ?
N1 C10 C11 C19 2.4(2) . . . . ?
N1 C10 C11 C12 -179.53(13) . . . . ?
N1 C10 C15 C16 0.8(2) . . . . ?
N1 C10 C15 C14 179.32(14) . . . . ?
N3 C22 N2 Sc1 -16.01(13) . . . . ?
N3 C22 N2 C27 -177.49(14) . . . . ?
N2 C22 N3 Sc1 15.91(13) . . . . ?
N2 C22 N3 C24 176.41(14) . . . . ?
C1 N4 C2 C3 -97.48(17) . . . . ?
C1 N4 C2 C7 88.90(18) . . . . ?
C59 C58B O7 C61A 6.9(12) . . . . ?
C58B C59 C60A C61A 50.4(9) . . . . ?
C58B O7 C61A C60A 23.2(11) . . . . ?
O7 C61A C60A C59 -41.4(9) . . . . ?
O7 C61B C60B C59 -36.6(13) . . . . ?
C60A C59 C58B O7 -31.5(10) . . . . ?
C61B O7 C58A C59 20.2(16) . . . . ?
C60B C59 C58A O7 -44.4(12) . . . . ?
C58A C59 C60B C61B 52.4(12) . . . . ?
C58A O7 C61B C60B 10.9(16) . . . . ?

_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 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.587
####################################################################### 
# 
# 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_exp_10131
_database_code_depnum_ccdc_archive 'CCDC 2410804'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H98 K2 N6 Sc2, C7 H8'
_chemical_formula_sum            'C67 H106 K2 N6 Sc2'
_chemical_formula_weight         1163.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H O N K'
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'
K K 0.2009 0.2494 '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'

_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                   12.5098(4)
_cell_length_b                   15.3624(5)
_cell_length_c                   20.2544(7)
_cell_angle_alpha                100.049(3)
_cell_angle_beta                 98.550(3)
_cell_angle_gamma                108.603(3)
_cell_volume                     3544.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12594
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.8290
_cell_measurement_theta_min      2.8120
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.1
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.093
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  37.00   0.50    8.34    --   -0.20 -82.00-120.00  104
  2  ω      0.00  27.00   0.50    8.34    --   -0.20  57.00 -60.00   54
  3  ω    -50.00  37.00   0.50    8.34    --   -0.20 -82.00-180.00  174
  4  ω    -86.00 -15.00   0.50    8.34    --   -0.20 -77.00 -30.00  142
  5  ω     23.00  89.00   0.50    8.34    --   -0.20  77.00 -90.00  132
  6  ω    -66.00  29.00   0.50    8.34    --   -0.20 -38.00-120.00  190
  7  ω    -90.00 -17.00   0.50    8.34    --   -0.20 -19.00-180.00  146
  8  ω    -85.00 -59.00   0.50    8.34    --   -0.20 -82.00-120.00   52
;
_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      0.0102848000
_diffrn_orient_matrix_UB_12      0.0161052000
_diffrn_orient_matrix_UB_13      0.0361784000
_diffrn_orient_matrix_UB_21      0.0001192000
_diffrn_orient_matrix_UB_22      -0.0449306000
_diffrn_orient_matrix_UB_23      0.0039966000
_diffrn_orient_matrix_UB_31      0.0604445000
_diffrn_orient_matrix_UB_32      0.0153676000
_diffrn_orient_matrix_UB_33      0.0019323000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                9877
_reflns_number_total             12492
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12492
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.041
_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)+(0.0680P)²+1.7260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67A-C61A
 1.54 with sigma of 0.02
 C62A-C67A \\sim C67A-C66A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61B \\sim C62B \\sim C63B \\sim C64B \\sim C65B \\sim C66B \\sim C67B: within
3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A: within
3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Uanis(C67A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C65A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C63A) \\sim Ueq,
Uanis(C62A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(C65B) \\sim Ueq,
Uanis(C67B) \\sim Ueq, Uanis(C66B) \\sim Ueq, Uanis(C64B) \\sim Ueq,
Uanis(C63B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C67B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq,
Uanis(C63B) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C65B) \\sim Ueq,
Uanis(C66B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C67A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C66A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C64A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C66A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C61A) \\sim Ueq,
Uanis(C67A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C67B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C63B) \\sim Ueq,
Uanis(C62B) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C65B) \\sim Ueq,
Uanis(C66B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C61A)=Sof(C66A)=Sof(H66A)=Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(H64A)=
 Sof(C63A)=Sof(H63A)=Sof(C62A)=Sof(H62A)=Sof(C67A)=Sof(H67a)=Sof(H67b)=
 Sof(H67c)=1-FVAR(1)
 Sof(C64B)=Sof(H64B)=Sof(C67B)=Sof(H67d)=Sof(H67e)=Sof(H67f)=Sof(C62B)=
 Sof(H62B)=Sof(C65B)=Sof(H65B)=Sof(C63B)=Sof(H63B)=Sof(C61B)=Sof(C66B)=
 Sof(H66B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C37(H37), C45(H45), C7(H7), C10(H10), C40(H40), C15(H15), C18(H18), C48(H48)
5.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C3(H3), C4(H4), C5(H5), C34(H34), C66A(H66A), C65A(H65A),
 C64A(H64A), C63A(H63A), C62A(H62A), C64B(H64B), C62B(H62B), C65B(H65B),
 C63B(H63B), C66B(H66B)
5.c Fitted hexagon refined as free rotating group:
 C61A(C66A,C65A,C64A,C63A,C62A)
5.d Idealised Me refined as rotating group:
 C27(H27a,H27c,H27b), C39(H39a,H39b,H39c), C59(H59a,H59b,H59c), C60(H60a,H60b,
 H60c), C47(H47a,H47b,H47c), C41(H41a,H41b,H41c), C49(H49a,H49b,H49c), C57(H57a,
 H57c,H57b), C26(H26a,H26b,H26c), C8(H8a,H8b,H8c), C28(H28a,H28b,H28c), C9(H9a,
 H9b,H9c), C30(H30a,H30b,H30c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C38(H38a,H38b,H38c), C14(H14a,H14b,H14c), C42(H42a,H42b,H42c), C16(H16a,H16b,
 H16c), C44(H44a,H44b,H44c), C17(H17a,H17b,H17c), C46(H46a,H46b,H46c), C19(H19a,
 H19b,H19c), C50(H50a,H50b,H50c), C20(H20a,H20b,H20c), C56(H56a,H56b,H56c),
 C58(H58a,H58b,H58c), C29(H29a,H29b,H29c), C67A(H67a,H67b,H67c), C67B(H67e,H67d,
 H67f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.36046(3) 0.72035(3) 0.33114(2) 0.02073(11) Uani 1 1 d . . . . .
Sc2 Sc 0.64448(3) 0.27176(3) 0.17079(2) 0.02133(11) Uani 1 1 d . . . . .
K1 K 0.54815(4) 0.60611(3) 0.29105(3) 0.03168(14) Uani 1 1 d . . . . .
K2 K 0.94315(4) 0.38432(4) 0.21521(3) 0.03301(14) Uani 1 1 d . . . . .
N5 N 0.75186(17) 0.19000(13) 0.20797(10) 0.0285(4) Uani 1 1 d . . . . .
N3 N 0.53412(16) 0.76690(13) 0.40225(9) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.72570(15) 0.40172(12) 0.21424(9) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.52088(16) 0.79896(12) 0.29851(9) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.31574(15) 0.58937(12) 0.28832(9) 0.0211(4) Uani 1 1 d . . . . .
N6 N 0.75114(17) 0.22271(13) 0.10451(10) 0.0280(4) Uani 1 1 d . . . . .
C31 C 0.74882(17) 0.49219(14) 0.24673(10) 0.0188(4) Uani 1 1 d . . . . .
C27 C 0.0633(2) 0.61273(16) 0.28986(13) 0.0336(6) Uani 1 1 d . . . . .
H27A H 0.068824 0.594782 0.243016 0.050 Uiso 1 1 calc R U . . .
H27C H -0.011341 0.617077 0.290935 0.050 Uiso 1 1 calc R U . . .
H27B H 0.073350 0.566117 0.313684 0.050 Uiso 1 1 calc R U . . .
C55 C 0.4550(2) 0.13819(16) 0.15459(14) 0.0342(6) Uani 1 1 d . . . . .
C35 C 0.78915(19) 0.65926(15) 0.24532(12) 0.0256(5) Uani 1 1 d . . . . .
H35 H 0.795072 0.705292 0.220307 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4552(2) 0.21487(16) 0.20589(14) 0.0327(6) Uani 1 1 d . . . . .
C39 C 0.8775(3) 0.4592(2) 0.40458(17) 0.0537(8) Uani 1 1 d . . . . .
H39A H 0.929631 0.456675 0.374577 0.081 Uiso 1 1 calc R U . . .
H39B H 0.868379 0.408889 0.427923 0.081 Uiso 1 1 calc R U . . .
H39C H 0.908266 0.518847 0.437722 0.081 Uiso 1 1 calc R U . . .
C59 C 0.4387(3) 0.10154(19) 0.02312(15) 0.0514(8) Uani 1 1 d . . . . .
H59A H 0.428251 0.133490 -0.012716 0.077 Uiso 1 1 calc R U . . .
H59B H 0.372339 0.045159 0.015942 0.077 Uiso 1 1 calc R U . . .
H59C H 0.506440 0.085102 0.022431 0.077 Uiso 1 1 calc R U . . .
C43 C 0.76898(19) 0.16597(15) 0.14488(12) 0.0275(5) Uani 1 1 d . . . . .
C60 C 0.4477(3) 0.04088(17) 0.16238(18) 0.0507(8) Uani 1 1 d . . . . .
H60A H 0.500625 0.021397 0.139016 0.076 Uiso 1 1 calc R U . . .
H60B H 0.370440 -0.002836 0.142838 0.076 Uiso 1 1 calc R U . . .
H60C H 0.467442 0.042042 0.210260 0.076 Uiso 1 1 calc R U . . .
C47 C 0.8962(3) 0.1626(3) 0.29076(17) 0.0621(9) Uani 1 1 d . . . . .
H47A H 0.928993 0.228458 0.313672 0.093 Uiso 1 1 calc R U . . .
H47B H 0.935537 0.150202 0.254994 0.093 Uiso 1 1 calc R U . . .
H47C H 0.904507 0.125312 0.323251 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8041(2) 0.61692(16) 0.35298(12) 0.0278(5) Uani 1 1 d . . . . .
H33 H 0.819475 0.633982 0.400722 0.033 Uiso 1 1 calc R U . . .
C1 C 0.25153(17) 0.49890(14) 0.25630(11) 0.0192(4) Uani 1 1 d . . . . .
C37 C 0.7608(2) 0.44850(17) 0.36265(12) 0.0314(5) Uani 1 1 d . . . . .
H37 H 0.730751 0.386350 0.330375 0.038 Uiso 1 1 calc R U . . .
C2 C 0.21002(18) 0.46909(15) 0.18249(11) 0.0218(5) Uani 1 1 d . . . . .
C41 C 0.6617(3) 0.5919(2) 0.09785(14) 0.0459(7) Uani 1 1 d . . . . .
H41A H 0.594731 0.588239 0.116605 0.069 Uiso 1 1 calc R U . . .
H41B H 0.638006 0.564258 0.049318 0.069 Uiso 1 1 calc R U . . .
H41C H 0.710537 0.656879 0.105845 0.069 Uiso 1 1 calc R U . . .
C3 C 0.15748(19) 0.37386(15) 0.15008(12) 0.0267(5) Uani 1 1 d . . . . .
H3 H 0.135864 0.356642 0.102355 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7688(2) 0.13711(16) 0.25973(13) 0.0345(6) Uani 1 1 d . . . . .
H45 H 0.735515 0.069354 0.237916 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1359(2) 0.30326(16) 0.18610(12) 0.0292(5) Uani 1 1 d . . . . .
H4 H 0.102419 0.239750 0.163327 0.035 Uiso 1 1 calc R U . . .
C49 C 0.7031(3) 0.2654(2) -0.00196(14) 0.0476(7) Uani 1 1 d . . . . .
H49A H 0.738441 0.330722 0.021952 0.071 Uiso 1 1 calc R U . . .
H49B H 0.622540 0.243450 -0.000939 0.071 Uiso 1 1 calc R U . . .
H49C H 0.711224 0.258548 -0.048783 0.071 Uiso 1 1 calc R U . . .
C5 C 0.16618(19) 0.33101(15) 0.25743(12) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.150261 0.284730 0.282360 0.031 Uiso 1 1 calc R U . . .
C53 C 0.4519(2) 0.25956(16) 0.10360(13) 0.0310(5) Uani 1 1 d . . . . .
C6 C 0.21927(18) 0.42507(15) 0.29300(11) 0.0221(5) Uani 1 1 d . . . . .
C57 C 0.4532(2) 0.38376(16) 0.20920(14) 0.0334(6) Uani 1 1 d . . . . .
H57A H 0.498451 0.401985 0.255319 0.050 Uiso 1 1 calc R U . . .
H57C H 0.375286 0.379510 0.210299 0.050 Uiso 1 1 calc R U . . .
H57B H 0.485814 0.430134 0.184576 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2316(2) 0.54248(16) 0.13959(12) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.251870 0.604435 0.170937 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1591(3) 0.7779(2) 0.21725(15) 0.0470(7) Uani 1 1 d . . . . .
H26A H 0.199278 0.837181 0.207548 0.071 Uiso 1 1 calc R U . . .
H26B H 0.077745 0.766952 0.209190 0.071 Uiso 1 1 calc R U . . .
H26C H 0.172204 0.727856 0.187867 0.071 Uiso 1 1 calc R U . . .
C8 C 0.1254(2) 0.5287(2) 0.08533(14) 0.0407(6) Uani 1 1 d . . . . .
H8A H 0.106096 0.470242 0.051975 0.061 Uiso 1 1 calc R U . . .
H8B H 0.141662 0.580131 0.062960 0.061 Uiso 1 1 calc R U . . .
H8C H 0.061626 0.526896 0.106852 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1770(2) 0.68532(18) 0.44879(13) 0.0383(6) Uani 1 1 d . . . . .
H28A H 0.189162 0.626266 0.438470 0.057 Uiso 1 1 calc R U . . .
H28B H 0.097001 0.673516 0.449285 0.057 Uiso 1 1 calc R U . . .
H28C H 0.223926 0.722086 0.493012 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3342(2) 0.54488(19) 0.10672(15) 0.0401(6) Uani 1 1 d . . . . .
H9A H 0.401365 0.557377 0.141894 0.060 Uiso 1 1 calc R U . . .
H9B H 0.348635 0.593803 0.081935 0.060 Uiso 1 1 calc R U . . .
H9C H 0.317220 0.484972 0.075653 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3538(3) 0.95332(18) 0.33252(18) 0.0526(8) Uani 1 1 d . . . . .
H30A H 0.435114 0.967166 0.348017 0.079 Uiso 1 1 calc R U . . .
H30B H 0.331361 1.000315 0.358706 0.079 Uiso 1 1 calc R U . . .
H30C H 0.337453 0.953651 0.284749 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2509(2) 0.45148(16) 0.37079(11) 0.0270(5) Uani 1 1 d . . . . .
H10 H 0.255383 0.517033 0.385530 0.032 Uiso 1 1 calc R U . . .
C32 C 0.76999(18) 0.52226(15) 0.32059(11) 0.0227(5) Uani 1 1 d . . . . .
C11 C 0.1615(2) 0.3916(2) 0.40361(14) 0.0438(7) Uani 1 1 d . . . . .
H11A H 0.086975 0.393711 0.386112 0.066 Uiso 1 1 calc R U . . .
H11B H 0.182500 0.415821 0.452550 0.066 Uiso 1 1 calc R U . . .
H11C H 0.158691 0.327376 0.392870 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8163(2) 0.68765(16) 0.31701(12) 0.0289(5) Uani 1 1 d . . . . .
H34 H 0.841536 0.751069 0.339729 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3696(2) 0.4484(2) 0.39791(13) 0.0415(6) Uani 1 1 d . . . . .
H12C H 0.426501 0.490815 0.380183 0.062 Uiso 1 1 calc R U . . .
H12A H 0.368925 0.385296 0.383453 0.062 Uiso 1 1 calc R U . . .
H12B H 0.388170 0.467266 0.447201 0.062 Uiso 1 1 calc R U . . .
C36 C 0.75370(18) 0.56552(14) 0.20974(11) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.58133(19) 0.82372(14) 0.36322(12) 0.0244(5) Uani 1 1 d . . . . .
C38 C 0.6767(2) 0.4494(2) 0.40957(15) 0.0469(7) Uani 1 1 d . . . . .
H38A H 0.703488 0.509743 0.441696 0.070 Uiso 1 1 calc R U . . .
H38B H 0.671685 0.400646 0.434138 0.070 Uiso 1 1 calc R U . . .
H38C H 0.601709 0.438339 0.382511 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6898(2) 0.90996(17) 0.39065(13) 0.0369(6) Uani 1 1 d . . . . .
H14A H 0.685302 0.958237 0.367168 0.055 Uiso 1 1 calc R U . . .
H14B H 0.755703 0.893504 0.383274 0.055 Uiso 1 1 calc R U . . .
H14C H 0.697505 0.932980 0.438970 0.055 Uiso 1 1 calc R U . . .
C40 C 0.7277(2) 0.53866(16) 0.13217(11) 0.0280(5) Uani 1 1 d . . . . .
H40 H 0.678190 0.471744 0.118132 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5557(2) 0.85330(15) 0.24761(12) 0.0284(5) Uani 1 1 d . . . . .
H15 H 0.575640 0.920648 0.268194 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8369(3) 0.5462(3) 0.10643(15) 0.0552(8) Uani 1 1 d . . . . .
H42C H 0.875939 0.510731 0.128221 0.083 Uiso 1 1 calc R U . . .
H42A H 0.886505 0.611369 0.117140 0.083 Uiso 1 1 calc R U . . .
H42B H 0.817489 0.521439 0.057563 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4542(3) 0.82229(19) 0.18737(13) 0.0423(6) Uani 1 1 d . . . . .
H16A H 0.475652 0.856302 0.153027 0.063 Uiso 1 1 calc R U . . .
H16B H 0.390471 0.835108 0.202541 0.063 Uiso 1 1 calc R U . . .
H16C H 0.432061 0.755726 0.168220 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8018(3) 0.08158(18) 0.12061(15) 0.0451(7) Uani 1 1 d . . . . .
H44A H 0.756478 0.028651 0.135759 0.068 Uiso 1 1 calc R U . . .
H44B H 0.882341 0.096076 0.139265 0.068 Uiso 1 1 calc R U . . .
H44C H 0.787537 0.066231 0.071333 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6590(3) 0.8383(2) 0.22305(16) 0.0471(7) Uani 1 1 d . . . . .
H17A H 0.638774 0.772969 0.200713 0.071 Uiso 1 1 calc R U . . .
H17B H 0.722537 0.855755 0.261690 0.071 Uiso 1 1 calc R U . . .
H17C H 0.681032 0.876750 0.191227 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7064(3) 0.1582(2) 0.31559(15) 0.0529(8) Uani 1 1 d . . . . .
H46A H 0.718823 0.125181 0.350393 0.079 Uiso 1 1 calc R U . . .
H46B H 0.625092 0.137899 0.296165 0.079 Uiso 1 1 calc R U . . .
H46C H 0.735574 0.224984 0.335634 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5885(2) 0.78155(17) 0.47444(12) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.615551 0.849074 0.496615 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7614(2) 0.20776(17) 0.03248(12) 0.0335(6) Uani 1 1 d . . . . .
H48 H 0.722122 0.140662 0.009687 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4989(2) 0.7276(2) 0.50930(14) 0.0455(7) Uani 1 1 d . . . . .
H19A H 0.471831 0.661399 0.487626 0.068 Uiso 1 1 calc R U . . .
H19B H 0.435185 0.749745 0.505438 0.068 Uiso 1 1 calc R U . . .
H19C H 0.532911 0.737368 0.556950 0.068 Uiso 1 1 calc R U . . .
C50 C 0.8873(3) 0.2381(2) 0.02625(15) 0.0550(8) Uani 1 1 d . . . . .
H50A H 0.890578 0.225611 -0.021392 0.082 Uiso 1 1 calc R U . . .
H50B H 0.925494 0.203383 0.049650 0.082 Uiso 1 1 calc R U . . .
H50C H 0.925133 0.304546 0.046555 0.082 Uiso 1 1 calc R U . . .
C20 C 0.6903(2) 0.7475(2) 0.48160(15) 0.0469(7) Uani 1 1 d . . . . .
H20A H 0.722636 0.756596 0.529419 0.070 Uiso 1 1 calc R U . . .
H20B H 0.748035 0.782864 0.460523 0.070 Uiso 1 1 calc R U . . .
H20C H 0.664413 0.681580 0.459382 0.070 Uiso 1 1 calc R U . . .
C52 C 0.45340(19) 0.28891(15) 0.17368(13) 0.0282(5) Uani 1 1 d . . . . .
C21 C 0.2029(2) 0.78037(16) 0.29129(13) 0.0320(5) Uani 1 1 d . . . . .
C54 C 0.4528(2) 0.16582(16) 0.09182(13) 0.0334(6) Uani 1 1 d . . . . .
C22 C 0.15591(19) 0.70727(15) 0.32432(12) 0.0276(5) Uani 1 1 d . . . . .
C56 C 0.4465(3) 0.2160(2) 0.27894(15) 0.0459(7) Uani 1 1 d . . . . .
H56A H 0.436329 0.154393 0.286934 0.069 Uiso 1 1 calc R U . . .
H56B H 0.381591 0.233127 0.287592 0.069 Uiso 1 1 calc R U . . .
H56C H 0.516027 0.261295 0.309137 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2094(2) 0.73850(16) 0.39515(12) 0.0291(5) Uani 1 1 d . . . . .
C58 C 0.4393(2) 0.31448(19) 0.04979(14) 0.0424(7) Uani 1 1 d . . . . .
H58A H 0.497795 0.376437 0.064256 0.064 Uiso 1 1 calc R U . . .
H58B H 0.364314 0.319903 0.043891 0.064 Uiso 1 1 calc R U . . .
H58C H 0.447875 0.282032 0.007014 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2906(2) 0.83115(16) 0.40594(13) 0.0336(6) Uani 1 1 d . . . . .
C25 C 0.2869(2) 0.85685(16) 0.34212(14) 0.0363(6) Uani 1 1 d . . . . .
C29 C 0.3604(3) 0.89658(19) 0.47393(16) 0.0508(8) Uani 1 1 d . . . . .
H29A H 0.342121 0.865878 0.510356 0.076 Uiso 1 1 calc R U . . .
H29B H 0.342226 0.953252 0.480269 0.076 Uiso 1 1 calc R U . . .
H29C H 0.441245 0.912323 0.474516 0.076 Uiso 1 1 calc R U . . .
C61A C -0.0012(9) -0.0441(7) 0.2148(4) 0.068(3) Uani 0.306(8) 1 d DG U P A 2
C66A C -0.0641(7) -0.1013(6) 0.1508(4) 0.061(3) Uani 0.306(8) 1 d DG U P A 2
H66A H -0.132919 -0.150406 0.147223 0.073 Uiso 0.306(8) 1 calc R U P A 2
C65A C -0.0240(9) -0.0850(7) 0.0920(3) 0.058(3) Uani 0.306(8) 1 d G U P A 2
H65A H -0.066076 -0.123309 0.049109 0.070 Uiso 0.306(8) 1 calc R U P A 2
C64A C 0.0789(9) -0.0116(7) 0.0972(5) 0.066(3) Uani 0.306(8) 1 d G U P A 2
H64A H 0.105694 -0.000731 0.057917 0.079 Uiso 0.306(8) 1 calc R U P A 2
C63A C 0.1418(7) 0.0456(6) 0.1613(6) 0.058(3) Uani 0.306(8) 1 d G U P A 2
H63A H 0.210624 0.094751 0.164839 0.070 Uiso 0.306(8) 1 calc R U P A 2
C62A C 0.1017(8) 0.0294(6) 0.2201(4) 0.065(3) Uani 0.306(8) 1 d DG U P A 2
H62A H 0.143782 0.067656 0.262955 0.078 Uiso 0.306(8) 1 calc R U P A 2
C67A C -0.0122(16) -0.0662(13) 0.2737(8) 0.132(5) Uani 0.306(8) 1 d D U P A 2
H67D H -0.085703 -0.066837 0.282436 0.199 Uiso 0.306(8) 1 calc R U P A 2
H67E H 0.048550 -0.020433 0.309816 0.199 Uiso 0.306(8) 1 calc R U P A 2
H67F H -0.007358 -0.127708 0.271932 0.199 Uiso 0.306(8) 1 calc R U P A 2
C64B C 0.1342(7) 0.0477(5) 0.1971(5) 0.0905(17) Uani 0.694(8) 1 d . U P A 1
H64B H 0.190194 0.096258 0.231070 0.109 Uiso 0.694(8) 1 calc R U P A 1
C67B C -0.1213(8) -0.1617(6) 0.0340(4) 0.127(3) Uani 0.694(8) 1 d . U P A 1
H67A H -0.111478 -0.221835 0.027894 0.190 Uiso 0.694(8) 1 calc R U P A 1
H67B H -0.105939 -0.135688 -0.004850 0.190 Uiso 0.694(8) 1 calc R U P A 1
H67C H -0.199208 -0.169716 0.037987 0.190 Uiso 0.694(8) 1 calc R U P A 1
C62B C -0.0374(8) -0.0845(6) 0.1653(4) 0.0974(19) Uani 0.694(8) 1 d . U P A 1
H62B H -0.099230 -0.127154 0.176826 0.117 Uiso 0.694(8) 1 calc R U P A 1
C65B C 0.1399(7) 0.0412(5) 0.1301(5) 0.0945(18) Uani 0.694(8) 1 d . U P A 1
H65B H 0.202459 0.084487 0.119726 0.113 Uiso 0.694(8) 1 calc R U P A 1
C63B C 0.0431(9) -0.0192(7) 0.2152(5) 0.110(2) Uani 0.694(8) 1 d . U P A 1
H63B H 0.040010 -0.017202 0.261040 0.132 Uiso 0.694(8) 1 calc R U P A 1
C61B C -0.0341(8) -0.0918(6) 0.1019(5) 0.097(2) Uani 0.694(8) 1 d . U P A 1
C66B C 0.0562(8) -0.0278(6) 0.0755(5) 0.105(2) Uani 0.694(8) 1 d . U P A 1
H66B H 0.057454 -0.032335 0.029234 0.126 Uiso 0.694(8) 1 calc R U P A 1


_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 K1 3.4570(6) . ?
Sc1 N3 2.2415(19) . ?
Sc1 N2 2.2470(18) . ?
Sc1 N1 1.9086(17) . ?
Sc1 C13 2.624(2) . ?
Sc1 C21 2.516(2) . ?
Sc1 C22 2.483(2) . ?
Sc1 C23 2.503(2) . ?
Sc1 C24 2.530(2) . ?
Sc1 C25 2.535(2) . ?
Sc2 K2 3.4778(7) . ?
Sc2 N5 2.2484(18) . ?
Sc2 N4 1.9026(18) . ?
Sc2 N6 2.2297(19) . ?
Sc2 C55 2.523(2) . ?
Sc2 C51 2.505(2) . ?
Sc2 C43 2.627(2) . ?
Sc2 C53 2.518(2) . ?
Sc2 C52 2.495(2) . ?
Sc2 C54 2.533(2) . ?
K1 N3 3.1078(19) . ?
K1 N2 3.0693(18) . ?
K1 N1 2.8270(18) . ?
K1 C35 3.184(2) . ?
K1 C33 3.201(2) . ?
K1 C1 3.449(2) . ?
K1 C32 3.431(2) . ?
K1 C34 3.109(2) . ?
K1 C36 3.411(2) . ?
K1 C13 3.273(2) . ?
K2 N5 3.138(2) . ?
K2 N4 2.8145(18) . ?
K2 N6 3.100(2) . ?
K2 C31 3.424(2) . ?
K2 C43 3.283(2) . ?
K2 C2 3.386(2) 1_655 ?
K2 C3 3.195(2) 1_655 ?
K2 C4 3.130(2) 1_655 ?
K2 C5 3.191(2) 1_655 ?
K2 C6 3.386(2) 1_655 ?
N5 C43 1.335(3) . ?
N5 C45 1.465(3) . ?
N3 C13 1.336(3) . ?
N3 C18 1.464(3) . ?
N4 C31 1.348(3) . ?
N2 C13 1.335(3) . ?
N2 C15 1.467(3) . ?
N1 C1 1.347(3) . ?
N6 C43 1.340(3) . ?
N6 C48 1.468(3) . ?
C31 C32 1.444(3) . ?
C31 C36 1.448(3) . ?
C27 H27A 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
C27 C22 1.507(3) . ?
C55 C51 1.428(3) . ?
C55 C60 1.506(3) . ?
C55 C54 1.408(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.397(3) . ?
C35 C36 1.388(3) . ?
C51 C52 1.411(3) . ?
C51 C56 1.497(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C37 1.520(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C54 1.510(4) . ?
C43 C44 1.506(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C45 1.518(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(3) . ?
C33 C34 1.392(3) . ?
C1 C2 1.447(3) . ?
C1 C6 1.447(3) . ?
C37 H37 0.9800 . ?
C37 C32 1.518(3) . ?
C37 C38 1.521(4) . ?
C2 C3 1.388(3) . ?
C2 C7 1.522(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C40 1.513(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C45 H45 0.9800 . ?
C45 C46 1.514(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C48 1.509(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C53 C52 1.408(3) . ?
C53 C54 1.422(3) . ?
C53 C58 1.510(3) . ?
C6 C10 1.514(3) . ?
C57 H57A 0.9600 . ?
C57 H57C 0.9600 . ?
C57 H57B 0.9600 . ?
C57 C52 1.509(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.524(3) . ?
C7 C9 1.525(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C21 1.508(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C23 1.497(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C25 1.514(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.522(3) . ?
C10 C12 1.523(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C34 H34 0.9300 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C36 C40 1.510(3) . ?
C13 C14 1.509(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C42 1.511(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.509(4) . ?
C15 C17 1.521(4) . ?
C42 H42C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.512(3) . ?
C18 C20 1.521(4) . ?
C48 H48 0.9800 . ?
C48 C50 1.524(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.419(3) . ?
C21 C25 1.419(4) . ?
C22 C23 1.416(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C23 C24 1.417(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C24 C25 1.414(4) . ?
C24 C29 1.506(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C61A C66A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A C67A 1.310(14) . ?
C66A H66A 0.9300 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9300 . ?
C65A C64A 1.3900 . ?
C64A H64A 0.9300 . ?
C64A C63A 1.3900 . ?
C63A H63A 0.9300 . ?
C63A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C64B H64B 0.9300 . ?
C64B C65B 1.357(10) . ?
C64B C63B 1.414(11) . ?
C67B H67A 0.9600 . ?
C67B H67B 0.9600 . ?
C67B H67C 0.9600 . ?
C67B C61B 1.588(11) . ?
C62B H62B 0.9300 . ?
C62B C63B 1.320(11) . ?
C62B C61B 1.279(9) . ?
C65B H65B 0.9300 . ?
C65B C66B 1.408(10) . ?
C63B H63B 0.9300 . ?
C61B C66B 1.477(10) . ?
C66B H66B 0.9300 . ?

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
N3 Sc1 K1 61.83(5) . . ?
N3 Sc1 N2 59.73(7) . . ?
N3 Sc1 C13 30.62(7) . . ?
N3 Sc1 C21 141.63(8) . . ?
N3 Sc1 C22 144.28(7) . . ?
N3 Sc1 C23 111.38(8) . . ?
N3 Sc1 C24 94.03(8) . . ?
N3 Sc1 C25 109.03(8) . . ?
N2 Sc1 K1 60.80(5) . . ?
N2 Sc1 C13 30.58(7) . . ?
N2 Sc1 C21 108.73(8) . . ?
N2 Sc1 C22 141.67(7) . . ?
N2 Sc1 C23 144.44(7) . . ?
N2 Sc1 C24 111.83(7) . . ?
N2 Sc1 C25 94.14(7) . . ?
N1 Sc1 K1 54.83(5) . . ?
N1 Sc1 N3 108.65(7) . . ?
N1 Sc1 N2 107.94(7) . . ?
N1 Sc1 C13 118.23(7) . . ?
N1 Sc1 C21 109.69(8) . . ?
N1 Sc1 C22 91.73(7) . . ?
N1 Sc1 C23 107.42(8) . . ?
N1 Sc1 C24 140.11(8) . . ?
N1 Sc1 C25 142.14(8) . . ?
C13 Sc1 K1 63.40(5) . . ?
C21 Sc1 K1 149.01(6) . . ?
C21 Sc1 C13 123.86(7) . . ?
C21 Sc1 C24 54.11(8) . . ?
C21 Sc1 C25 32.62(8) . . ?
C22 Sc1 K1 146.50(5) . . ?
C22 Sc1 C13 149.98(7) . . ?
C22 Sc1 C21 32.96(8) . . ?
C22 Sc1 C23 33.00(8) . . ?
C22 Sc1 C24 54.23(8) . . ?
C22 Sc1 C25 54.21(8) . . ?
C23 Sc1 K1 149.93(6) . . ?
C23 Sc1 C13 127.13(7) . . ?
C23 Sc1 C21 54.60(8) . . ?
C23 Sc1 C24 32.70(7) . . ?
C23 Sc1 C25 54.18(8) . . ?
C24 Sc1 K1 155.59(6) . . ?
C24 Sc1 C13 98.11(7) . . ?
C24 Sc1 C25 32.44(8) . . ?
C25 Sc1 K1 154.86(6) . . ?
C25 Sc1 C13 96.50(8) . . ?
N5 Sc2 K2 62.15(5) . . ?
N5 Sc2 C55 93.99(7) . . ?
N5 Sc2 C51 107.87(8) . . ?
N5 Sc2 C43 30.54(7) . . ?
N5 Sc2 C53 145.10(7) . . ?
N5 Sc2 C52 140.59(8) . . ?
N5 Sc2 C54 112.65(7) . . ?
N4 Sc2 K2 53.92(5) . . ?
N4 Sc2 N5 107.52(7) . . ?
N4 Sc2 N6 108.19(7) . . ?
N4 Sc2 C55 142.93(8) . . ?
N4 Sc2 C51 110.19(8) . . ?
N4 Sc2 C43 117.16(7) . . ?
N4 Sc2 C53 107.00(7) . . ?
N4 Sc2 C52 92.06(7) . . ?
N4 Sc2 C54 139.70(8) . . ?
N6 Sc2 K2 61.27(5) . . ?
N6 Sc2 N5 59.97(7) . . ?
N6 Sc2 C55 108.70(8) . . ?
N6 Sc2 C51 141.61(8) . . ?
N6 Sc2 C43 30.67(7) . . ?
N6 Sc2 C53 112.85(8) . . ?
N6 Sc2 C52 145.29(8) . . ?
N6 Sc2 C54 94.70(8) . . ?
C55 Sc2 K2 156.14(6) . . ?
C55 Sc2 C43 96.78(7) . . ?
C55 Sc2 C54 32.34(8) . . ?
C51 Sc2 K2 149.77(6) . . ?
C51 Sc2 C55 32.99(8) . . ?
C51 Sc2 C43 123.81(7) . . ?
C51 Sc2 C53 54.31(8) . . ?
C51 Sc2 C54 54.18(9) . . ?
C43 Sc2 K2 63.26(5) . . ?
C53 Sc2 K2 148.67(6) . . ?
C53 Sc2 C55 54.08(8) . . ?
C53 Sc2 C43 129.03(7) . . ?
C53 Sc2 C54 32.70(7) . . ?
C52 Sc2 K2 145.96(5) . . ?
C52 Sc2 C55 54.23(7) . . ?
C52 Sc2 C51 32.78(8) . . ?
C52 Sc2 C43 150.61(7) . . ?
C52 Sc2 C53 32.61(8) . . ?
C52 Sc2 C54 54.03(8) . . ?
C54 Sc2 K2 155.27(6) . . ?
C54 Sc2 C43 99.55(7) . . ?
N3 K1 Sc1 39.48(4) . . ?
N3 K1 C35 113.11(5) . . ?
N3 K1 C33 98.59(5) . . ?
N3 K1 C1 89.98(5) . . ?
N3 K1 C32 119.47(5) . . ?
N3 K1 C34 94.23(6) . . ?
N3 K1 C36 136.67(5) . . ?
N3 K1 C13 24.00(5) . . ?
N2 K1 Sc1 39.72(4) . . ?
N2 K1 N3 42.42(5) . . ?
N2 K1 C35 96.86(5) . . ?
N2 K1 C33 114.54(6) . . ?
N2 K1 C1 89.66(5) . . ?
N2 K1 C32 137.32(5) . . ?
N2 K1 C34 94.46(6) . . ?
N2 K1 C36 116.95(5) . . ?
N2 K1 C13 24.03(5) . . ?
N1 K1 Sc1 33.49(4) . . ?
N1 K1 N3 69.17(5) . . ?
N1 K1 N2 69.50(5) . . ?
N1 K1 C35 157.71(6) . . ?
N1 K1 C33 157.79(6) . . ?
N1 K1 C1 22.07(5) . . ?
N1 K1 C32 150.48(5) . . ?
N1 K1 C34 162.40(6) . . ?
N1 K1 C36 150.13(5) . . ?
N1 K1 C13 79.29(5) . . ?
C35 K1 Sc1 136.57(4) . . ?
C35 K1 C33 43.77(6) . . ?
C35 K1 C1 151.94(6) . . ?
C35 K1 C32 49.49(5) . . ?
C35 K1 C36 23.97(5) . . ?
C35 K1 C13 95.30(6) . . ?
C33 K1 Sc1 138.07(4) . . ?
C33 K1 C1 152.02(6) . . ?
C33 K1 C32 23.76(5) . . ?
C33 K1 C36 49.77(5) . . ?
C33 K1 C13 96.94(6) . . ?
C1 K1 Sc1 55.55(3) . . ?
C32 K1 Sc1 157.21(4) . . ?
C32 K1 C1 132.72(5) . . ?
C34 K1 Sc1 128.92(4) . . ?
C34 K1 C35 25.62(6) . . ?
C34 K1 C33 25.44(6) . . ?
C34 K1 C1 175.53(5) . . ?
C34 K1 C32 43.38(5) . . ?
C34 K1 C36 43.78(5) . . ?
C34 K1 C13 83.13(6) . . ?
C36 K1 Sc1 154.78(4) . . ?
C36 K1 C1 132.39(5) . . ?
C36 K1 C32 41.93(5) . . ?
C13 K1 Sc1 45.79(4) . . ?
C13 K1 C1 101.34(5) . . ?
C13 K1 C32 120.67(6) . . ?
C13 K1 C36 119.05(5) . . ?
N5 K2 Sc2 39.32(3) . . ?
N5 K2 C31 88.53(5) . . ?
N5 K2 C43 23.87(6) . . ?
N5 K2 C2 139.52(5) . 1_655 ?
N5 K2 C3 116.13(5) . 1_655 ?
N5 K2 C5 98.82(5) . 1_655 ?
N5 K2 C6 118.85(5) . 1_655 ?
N4 K2 Sc2 33.12(4) . . ?
N4 K2 N5 68.35(5) . . ?
N4 K2 N6 68.86(5) . . ?
N4 K2 C31 22.32(5) . . ?
N4 K2 C43 78.73(5) . . ?
N4 K2 C2 148.18(5) . 1_655 ?
N4 K2 C3 154.91(6) . 1_655 ?
N4 K2 C4 161.95(6) . 1_655 ?
N4 K2 C5 160.46(6) . 1_655 ?
N4 K2 C6 152.27(5) . 1_655 ?
N6 K2 Sc2 39.10(4) . . ?
N6 K2 N5 42.04(5) . . ?
N6 K2 C31 90.11(5) . . ?
N6 K2 C43 24.03(5) . . ?
N6 K2 C2 118.60(5) . 1_655 ?
N6 K2 C3 97.51(5) . 1_655 ?
N6 K2 C4 93.38(6) . 1_655 ?
N6 K2 C5 112.08(5) . 1_655 ?
N6 K2 C6 135.81(5) . 1_655 ?
C31 K2 Sc2 55.42(3) . . ?
C43 K2 Sc2 45.63(4) . . ?
C43 K2 C31 100.99(5) . . ?
C43 K2 C2 121.41(6) . 1_655 ?
C43 K2 C6 119.18(5) . 1_655 ?
C2 K2 Sc2 154.77(4) 1_655 . ?
C2 K2 C31 131.25(5) 1_655 . ?
C3 K2 Sc2 136.53(4) 1_655 . ?
C3 K2 C31 150.27(6) 1_655 . ?
C3 K2 C43 97.33(6) 1_655 . ?
C3 K2 C2 24.12(5) 1_655 1_655 ?
C3 K2 C6 49.94(5) 1_655 1_655 ?
C4 K2 Sc2 129.06(5) 1_655 . ?
C4 K2 N5 96.53(6) 1_655 . ?
C4 K2 C31 174.92(6) 1_655 . ?
C4 K2 C43 83.61(6) 1_655 . ?
C4 K2 C2 43.68(5) 1_655 1_655 ?
C4 K2 C3 25.35(6) 1_655 1_655 ?
C4 K2 C5 25.38(6) 1_655 1_655 ?
C4 K2 C6 43.74(6) 1_655 1_655 ?
C5 K2 Sc2 137.93(4) 1_655 . ?
C5 K2 C31 153.95(6) 1_655 . ?
C5 K2 C43 95.31(6) 1_655 . ?
C5 K2 C2 49.92(5) 1_655 1_655 ?
C5 K2 C3 43.70(6) 1_655 1_655 ?
C5 K2 C6 24.16(5) 1_655 1_655 ?
C6 K2 Sc2 157.05(4) 1_655 . ?
C6 K2 C31 133.48(5) 1_655 . ?
C6 K2 C2 42.34(5) 1_655 1_655 ?
Sc2 N5 K2 78.53(5) . . ?
C43 N5 Sc2 90.63(13) . . ?
C43 N5 K2 84.16(13) . . ?
C43 N5 C45 121.46(19) . . ?
C45 N5 Sc2 143.05(16) . . ?
C45 N5 K2 119.29(14) . . ?
Sc1 N3 K1 78.69(5) . . ?
C13 N3 Sc1 90.71(14) . . ?
C13 N3 K1 84.95(12) . . ?
C13 N3 C18 121.76(19) . . ?
C18 N3 Sc1 141.73(15) . . ?
C18 N3 K1 120.35(13) . . ?
Sc2 N4 K2 92.96(7) . . ?
C31 N4 Sc2 161.63(15) . . ?
C31 N4 K2 105.20(12) . . ?
Sc1 N2 K1 79.48(5) . . ?
C13 N2 Sc1 90.51(13) . . ?
C13 N2 K1 86.58(12) . . ?
C13 N2 C15 122.43(19) . . ?
C15 N2 Sc1 140.01(15) . . ?
C15 N2 K1 120.68(13) . . ?
Sc1 N1 K1 91.68(6) . . ?
C1 N1 Sc1 162.24(15) . . ?
C1 N1 K1 105.92(12) . . ?
Sc2 N6 K2 79.63(5) . . ?
C43 N6 Sc2 91.29(14) . . ?
C43 N6 K2 85.63(13) . . ?
C43 N6 C48 122.87(19) . . ?
C48 N6 Sc2 139.84(15) . . ?
C48 N6 K2 119.74(14) . . ?
N4 C31 K2 52.48(10) . . ?
N4 C31 C32 122.20(18) . . ?
N4 C31 C36 122.11(18) . . ?
C32 C31 K2 105.56(13) . . ?
C32 C31 C36 115.68(18) . . ?
C36 C31 K2 112.47(12) . . ?
K2 C27 H27A 64.0 1_455 . ?
K2 C27 H27C 90.9 1_455 . ?
K2 C27 H27B 59.1 1_455 . ?
H27A C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C22 C27 K2 159.44(16) . 1_455 ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27C 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C51 C55 Sc2 72.80(13) . . ?
C51 C55 C60 127.5(3) . . ?
C60 C55 Sc2 122.92(18) . . ?
C54 C55 Sc2 74.24(13) . . ?
C54 C55 C51 108.0(2) . . ?
C54 C55 C60 124.3(2) . . ?
K1 C35 H35 109.6 . . ?
C34 C35 K1 74.19(13) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 K1 87.24(13) . . ?
C36 C35 H35 118.5 . . ?
C36 C35 C34 123.0(2) . . ?
C55 C51 Sc2 74.21(14) . . ?
C55 C51 C56 127.7(2) . . ?
C52 C51 Sc2 73.23(13) . . ?
C52 C51 C55 107.4(2) . . ?
C52 C51 C56 124.6(2) . . ?
C56 C51 Sc2 122.83(18) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
Sc2 C43 K2 71.11(5) . . ?
N5 C43 Sc2 58.84(11) . . ?
N5 C43 K2 71.97(12) . . ?
N5 C43 N6 113.54(19) . . ?
N5 C43 C44 123.3(2) . . ?
N6 C43 Sc2 58.04(11) . . ?
N6 C43 K2 70.35(12) . . ?
N6 C43 C44 123.1(2) . . ?
C44 C43 Sc2 161.36(17) . . ?
C44 C43 K2 127.51(16) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
K1 C33 H33 109.9 . . ?
C32 C33 K1 87.50(13) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.7(2) . . ?
C34 C33 K1 73.58(13) . . ?
C34 C33 H33 118.7 . . ?
N1 C1 K1 52.02(10) . . ?
N1 C1 C2 121.98(18) . . ?
N1 C1 C6 122.61(19) . . ?
C2 C1 K1 108.14(13) . . ?
C2 C1 C6 115.40(18) . . ?
C6 C1 K1 110.28(13) . . ?
C39 C37 H37 107.5 . . ?
C39 C37 C38 109.8(2) . . ?
C32 C37 C39 112.3(2) . . ?
C32 C37 H37 107.5 . . ?
C32 C37 C38 112.2(2) . . ?
C38 C37 H37 107.5 . . ?
C1 C2 K2 86.00(12) . 1_455 ?
C1 C2 C7 119.56(18) . . ?
C3 C2 K2 70.20(12) . 1_455 ?
C3 C2 C1 120.65(19) . . ?
C3 C2 C7 119.7(2) . . ?
C7 C2 K2 117.97(13) . 1_455 ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
K2 C3 H3 110.7 1_455 . ?
C2 C3 K2 85.68(13) . 1_455 ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(2) . . ?
C4 C3 K2 74.70(13) . 1_455 ?
C4 C3 H3 118.7 . . ?
N5 C45 C47 111.5(2) . . ?
N5 C45 H45 108.8 . . ?
N5 C45 C46 108.9(2) . . ?
C47 C45 H45 108.8 . . ?
C46 C45 C47 109.9(2) . . ?
C46 C45 H45 108.8 . . ?
K2 C4 H4 109.9 1_455 . ?
C3 C4 K2 79.95(13) . 1_455 ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(2) . . ?
C5 C4 K2 79.76(13) . 1_455 ?
C5 C4 H4 121.2 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
K2 C5 H5 110.4 1_455 . ?
C4 C5 K2 74.86(13) . 1_455 ?
C4 C5 H5 118.7 . . ?
C6 C5 K2 85.82(13) . 1_455 ?
C6 C5 C4 122.7(2) . . ?
C6 C5 H5 118.7 . . ?
C52 C53 Sc2 72.79(13) . . ?
C52 C53 C54 107.6(2) . . ?
C52 C53 C58 125.7(2) . . ?
C54 C53 Sc2 74.24(13) . . ?
C54 C53 C58 126.4(2) . . ?
C58 C53 Sc2 123.26(16) . . ?
C1 C6 K2 86.01(12) . 1_455 ?
C1 C6 C10 118.84(19) . . ?
C5 C6 K2 70.02(12) . 1_455 ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C10 120.56(19) . . ?
C10 C6 K2 117.81(13) . 1_455 ?
H57A C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57C C57 H57B 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57C 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C2 C7 H7 107.3 . . ?
C2 C7 C8 113.10(19) . . ?
C2 C7 C9 110.96(19) . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 110.6(2) . . ?
C9 C7 H7 107.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
C6 C10 H10 107.2 . . ?
C6 C10 C11 113.6(2) . . ?
C6 C10 C12 111.40(19) . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C12 110.0(2) . . ?
C12 C10 H10 107.2 . . ?
C31 C32 K1 85.58(12) . . ?
C31 C32 C37 118.69(19) . . ?
C33 C32 K1 68.74(13) . . ?
C33 C32 C31 120.94(19) . . ?
C33 C32 C37 120.3(2) . . ?
C37 C32 K1 119.60(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
K1 C34 H34 108.3 . . ?
C35 C34 K1 80.19(14) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 K1 80.98(14) . . ?
C33 C34 C35 117.1(2) . . ?
C33 C34 H34 121.4 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C31 C36 K1 86.28(12) . . ?
C31 C36 C40 118.70(18) . . ?
C35 C36 K1 68.79(12) . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 C40 120.95(19) . . ?
C40 C36 K1 119.18(14) . . ?
Sc1 C13 K1 70.80(5) . . ?
N3 C13 Sc1 58.67(11) . . ?
N3 C13 K1 71.05(11) . . ?
N3 C13 C14 123.1(2) . . ?
N2 C13 Sc1 58.91(11) . . ?
N2 C13 K1 69.39(11) . . ?
N2 C13 N3 113.56(19) . . ?
N2 C13 C14 123.3(2) . . ?
C14 C13 Sc1 158.97(16) . . ?
C14 C13 K1 130.22(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 C40 H40 106.6 . . ?
C36 C40 C41 114.5(2) . . ?
C36 C40 H40 106.6 . . ?
C36 C40 C42 110.7(2) . . ?
C42 C40 C41 111.3(2) . . ?
C42 C40 H40 106.6 . . ?
N2 C15 H15 109.0 . . ?
N2 C15 C16 108.12(19) . . ?
N2 C15 C17 111.92(19) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C17 109.6(2) . . ?
C17 C15 H15 109.0 . . ?
C40 C42 H42C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42C C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C18 H18 109.1 . . ?
N3 C18 C19 108.4(2) . . ?
N3 C18 C20 111.6(2) . . ?
C19 C18 H18 109.1 . . ?
C19 C18 C20 109.4(2) . . ?
C20 C18 H18 109.1 . . ?
N6 C48 C49 107.9(2) . . ?
N6 C48 H48 109.2 . . ?
N6 C48 C50 111.9(2) . . ?
C49 C48 H48 109.2 . . ?
C49 C48 C50 109.2(2) . . ?
C50 C48 H48 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C51 C52 Sc2 73.99(13) . . ?
C51 C52 C57 125.1(2) . . ?
C53 C52 Sc2 74.60(13) . . ?
C53 C52 C51 108.8(2) . . ?
C53 C52 C57 126.1(2) . . ?
C57 C52 Sc2 117.70(15) . . ?
C26 C21 Sc1 124.05(16) . . ?
C22 C21 Sc1 72.22(13) . . ?
C22 C21 C26 124.4(2) . . ?
C22 C21 C25 107.4(2) . . ?
C25 C21 Sc1 74.39(14) . . ?
C25 C21 C26 127.9(2) . . ?
C55 C54 Sc2 73.43(14) . . ?
C55 C54 C59 124.9(2) . . ?
C55 C54 C53 108.1(2) . . ?
C59 C54 Sc2 125.13(18) . . ?
C53 C54 Sc2 73.06(13) . . ?
C53 C54 C59 126.6(2) . . ?
C27 C22 Sc1 117.79(15) . . ?
C21 C22 Sc1 74.82(13) . . ?
C21 C22 C27 125.6(2) . . ?
C23 C22 Sc1 74.29(13) . . ?
C23 C22 C27 125.8(2) . . ?
C23 C22 C21 108.6(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C28 C23 Sc1 122.38(16) . . ?
C22 C23 Sc1 72.71(12) . . ?
C22 C23 C28 125.2(2) . . ?
C22 C23 C24 107.5(2) . . ?
C24 C23 Sc1 74.69(13) . . ?
C24 C23 C28 127.0(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C23 C24 Sc1 72.61(12) . . ?
C23 C24 C29 126.8(2) . . ?
C25 C24 Sc1 73.96(13) . . ?
C25 C24 C23 108.3(2) . . ?
C25 C24 C29 124.6(2) . . ?
C29 C24 Sc1 124.31(18) . . ?
C30 C25 Sc1 123.67(18) . . ?
C21 C25 Sc1 72.99(13) . . ?
C21 C25 C30 126.8(3) . . ?
C24 C25 Sc1 73.60(13) . . ?
C24 C25 C30 124.8(3) . . ?
C24 C25 C21 108.2(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C66A C61A C62A 120.0 . . ?
C67A C61A C66A 125.0(7) . . ?
C67A C61A C62A 112.6(7) . . ?
C61A C66A H66A 120.0 . . ?
C61A C66A C65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C67A H67D 109.5 . . ?
C61A C67A H67E 109.5 . . ?
C61A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C65B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0(7) . . ?
C63B C64B H64B 120.0 . . ?
H67A C67B H67B 109.5 . . ?
H67A C67B H67C 109.5 . . ?
H67B C67B H67C 109.5 . . ?
C61B C67B H67A 109.5 . . ?
C61B C67B H67B 109.5 . . ?
C61B C67B H67C 109.5 . . ?
C63B C62B H62B 118.6 . . ?
C61B C62B H62B 118.6 . . ?
C61B C62B C63B 122.9(9) . . ?
C64B C65B H65B 118.3 . . ?
C64B C65B C66B 123.5(7) . . ?
C66B C65B H65B 118.3 . . ?
C64B C63B H63B 120.9 . . ?
C62B C63B C64B 118.1(8) . . ?
C62B C63B H63B 120.9 . . ?
C62B C61B C67B 131.6(9) . . ?
C62B C61B C66B 124.9(8) . . ?
C66B C61B C67B 103.4(7) . . ?
C65B C66B C61B 110.6(7) . . ?
C65B C66B H66B 124.7 . . ?
C61B C66B H66B 124.7 . . ?

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
Sc1 N3 C13 K1 -78.58(5) . . . . ?
Sc1 N3 C13 N2 -22.34(18) . . . . ?
Sc1 N3 C13 C14 155.2(2) . . . . ?
Sc1 N3 C18 C19 18.5(3) . . . . ?
Sc1 N3 C18 C20 139.1(2) . . . . ?
Sc1 N2 C13 K1 79.43(5) . . . . ?
Sc1 N2 C13 N3 22.28(18) . . . . ?
Sc1 N2 C13 C14 -155.2(2) . . . . ?
Sc1 N2 C15 C16 -24.3(3) . . . . ?
Sc1 N2 C15 C17 -145.1(2) . . . . ?
Sc1 N1 C1 K1 171.9(5) . . . . ?
Sc1 N1 C1 C2 83.2(5) . . . . ?
Sc1 N1 C1 C6 -96.8(5) . . . . ?
Sc1 C21 C22 C27 -113.6(2) . . . . ?
Sc1 C21 C22 C23 67.20(16) . . . . ?
Sc1 C21 C25 C30 119.7(3) . . . . ?
Sc1 C21 C25 C24 -65.70(17) . . . . ?
Sc1 C22 C23 C28 -117.8(2) . . . . ?
Sc1 C22 C23 C24 67.16(16) . . . . ?
Sc1 C23 C24 C25 65.91(17) . . . . ?
Sc1 C23 C24 C29 -120.2(3) . . . . ?
Sc1 C24 C25 C30 -120.0(2) . . . . ?
Sc1 C24 C25 C21 65.29(16) . . . . ?
Sc2 N5 C43 K2 78.41(5) . . . . ?
Sc2 N5 C43 N6 20.25(19) . . . . ?
Sc2 N5 C43 C44 -158.1(2) . . . . ?
Sc2 N5 C45 C47 -136.1(2) . . . . ?
Sc2 N5 C45 C46 -14.6(4) . . . . ?
Sc2 N4 C31 K2 171.1(5) . . . . ?
Sc2 N4 C31 C32 85.9(5) . . . . ?
Sc2 N4 C31 C36 -93.9(5) . . . . ?
Sc2 N6 C43 K2 -79.50(5) . . . . ?
Sc2 N6 C43 N5 -20.43(19) . . . . ?
Sc2 N6 C43 C44 157.9(2) . . . . ?
Sc2 N6 C48 C49 20.0(3) . . . . ?
Sc2 N6 C48 C50 140.2(2) . . . . ?
Sc2 C55 C51 C52 66.26(16) . . . . ?
Sc2 C55 C51 C56 -119.6(3) . . . . ?
Sc2 C55 C54 C59 121.6(3) . . . . ?
Sc2 C55 C54 C53 -65.33(17) . . . . ?
Sc2 C51 C52 C53 67.06(17) . . . . ?
Sc2 C51 C52 C57 -112.9(2) . . . . ?
Sc2 C53 C52 C51 -66.66(16) . . . . ?
Sc2 C53 C52 C57 113.3(2) . . . . ?
Sc2 C53 C54 C55 65.57(17) . . . . ?
Sc2 C53 C54 C59 -121.5(3) . . . . ?
K1 N3 C13 Sc1 78.58(5) . . . . ?
K1 N3 C13 N2 56.24(17) . . . . ?
K1 N3 C13 C14 -126.2(2) . . . . ?
K1 N3 C18 C19 -93.6(2) . . . . ?
K1 N3 C18 C20 27.0(2) . . . . ?
K1 N2 C13 Sc1 -79.43(5) . . . . ?
K1 N2 C13 N3 -57.15(17) . . . . ?
K1 N2 C13 C14 125.3(2) . . . . ?
K1 N2 C15 C16 87.9(2) . . . . ?
K1 N2 C15 C17 -32.9(3) . . . . ?
K1 N1 C1 C2 -88.74(19) . . . . ?
K1 N1 C1 C6 91.29(19) . . . . ?
K1 C35 C34 C33 74.49(19) . . . . ?
K1 C35 C36 C31 -72.15(18) . . . . ?
K1 C35 C36 C40 112.15(19) . . . . ?
K1 C33 C32 C31 70.75(19) . . . . ?
K1 C33 C32 C37 -112.74(19) . . . . ?
K1 C33 C34 C35 -74.02(19) . . . . ?
K1 C1 C2 K2 179.47(6) . . . 1_455 ?
K1 C1 C2 C3 115.33(18) . . . . ?
K1 C1 C2 C7 -60.5(2) . . . . ?
K1 C1 C6 K2 -178.34(7) . . . 1_455 ?
K1 C1 C6 C5 -114.36(19) . . . . ?
K1 C1 C6 C10 62.0(2) . . . . ?
K1 C36 C40 C41 40.0(3) . . . . ?
K1 C36 C40 C42 166.73(18) . . . . ?
K2 N5 C43 Sc2 -78.41(5) . . . . ?
K2 N5 C43 N6 -58.16(18) . . . . ?
K2 N5 C43 C44 123.5(2) . . . . ?
K2 N5 C45 C47 -24.6(3) . . . . ?
K2 N5 C45 C46 96.9(2) . . . . ?
K2 N4 C31 C32 -85.19(19) . . . . ?
K2 N4 C31 C36 94.99(19) . . . . ?
K2 N6 C43 Sc2 79.50(5) . . . . ?
K2 N6 C43 N5 59.07(18) . . . . ?
K2 N6 C43 C44 -122.6(2) . . . . ?
K2 N6 C48 C49 -90.8(2) . . . . ?
K2 N6 C48 C50 29.4(3) . . . . ?
K2 C31 C32 K1 -179.28(6) . . . . ?
K2 C31 C32 C33 118.78(19) . . . . ?
K2 C31 C32 C37 -57.8(2) . . . . ?
K2 C31 C36 K1 -177.51(8) . . . . ?
K2 C31 C36 C35 -114.72(18) . . . . ?
K2 C31 C36 C40 61.1(2) . . . . ?
K2 C27 C22 Sc1 7.2(6) 1_455 . . . ?
K2 C27 C22 C21 97.9(5) 1_455 . . . ?
K2 C27 C22 C23 -83.0(5) 1_455 . . . ?
K2 C2 C3 C4 -68.8(2) 1_455 . . . ?
K2 C2 C7 C8 -33.0(2) 1_455 . . . ?
K2 C2 C7 C9 -158.01(16) 1_455 . . . ?
K2 C3 C4 C5 -72.77(19) 1_455 . . . ?
K2 C4 C5 C6 -74.7(2) 1_455 . . . ?
K2 C5 C6 C1 -72.53(18) 1_455 . . . ?
K2 C5 C6 C10 111.21(18) 1_455 . . . ?
K2 C6 C10 C11 43.9(2) 1_455 . . . ?
K2 C6 C10 C12 168.78(15) 1_455 . . . ?
N4 C31 C32 K1 -124.15(18) . . . . ?
N4 C31 C32 C33 173.9(2) . . . . ?
N4 C31 C32 C37 -2.7(3) . . . . ?
N4 C31 C36 K1 123.73(18) . . . . ?
N4 C31 C36 C35 -173.5(2) . . . . ?
N4 C31 C36 C40 2.3(3) . . . . ?
N1 C1 C2 K2 -124.51(18) . . . 1_455 ?
N1 C1 C2 C3 171.35(19) . . . . ?
N1 C1 C2 C7 -4.5(3) . . . . ?
N1 C1 C6 K2 124.51(18) . . . 1_455 ?
N1 C1 C6 C5 -171.51(19) . . . . ?
N1 C1 C6 C10 4.8(3) . . . . ?
C31 C36 C40 C41 142.8(2) . . . . ?
C31 C36 C40 C42 -90.5(3) . . . . ?
C27 C22 C23 Sc1 113.2(2) . . . . ?
C27 C22 C23 C28 -4.6(4) . . . . ?
C27 C22 C23 C24 -179.6(2) . . . . ?
C55 C51 C52 Sc2 -66.92(17) . . . . ?
C55 C51 C52 C53 0.1(3) . . . . ?
C55 C51 C52 C57 -179.8(2) . . . . ?
C35 C36 C40 C41 -41.5(3) . . . . ?
C35 C36 C40 C42 85.3(3) . . . . ?
C51 C55 C54 Sc2 65.48(17) . . . . ?
C51 C55 C54 C59 -172.9(2) . . . . ?
C51 C55 C54 C53 0.2(3) . . . . ?
C39 C37 C32 K1 -147.01(19) . . . . ?
C39 C37 C32 C31 110.9(3) . . . . ?
C39 C37 C32 C33 -65.7(3) . . . . ?
C43 N5 C45 C47 77.4(3) . . . . ?
C43 N5 C45 C46 -161.2(2) . . . . ?
C43 N6 C48 C49 163.8(2) . . . . ?
C43 N6 C48 C50 -76.0(3) . . . . ?
C60 C55 C51 Sc2 118.7(3) . . . . ?
C60 C55 C51 C52 -175.1(2) . . . . ?
C60 C55 C51 C56 -0.9(4) . . . . ?
C60 C55 C54 Sc2 -119.4(2) . . . . ?
C60 C55 C54 C59 2.2(4) . . . . ?
C60 C55 C54 C53 175.3(2) . . . . ?
C1 C2 C3 K2 72.57(18) . . . 1_455 ?
C1 C2 C3 C4 3.8(3) . . . . ?
C1 C2 C7 C8 -135.2(2) . . . . ?
C1 C2 C7 C9 99.8(2) . . . . ?
C1 C6 C10 C11 145.4(2) . . . . ?
C1 C6 C10 C12 -89.7(2) . . . . ?
C2 C1 C6 K2 -55.46(16) . . . 1_455 ?
C2 C1 C6 C5 8.5(3) . . . . ?
C2 C1 C6 C10 -175.16(18) . . . . ?
C2 C3 C4 K2 74.5(2) . . . 1_455 ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C2 C7 C8 49.0(3) . . . . ?
C3 C2 C7 C9 -76.0(3) . . . . ?
C3 C4 C5 K2 72.88(19) . . . 1_455 ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C45 N5 C43 Sc2 160.7(2) . . . . ?
C45 N5 C43 K2 -120.9(2) . . . . ?
C45 N5 C43 N6 -179.1(2) . . . . ?
C45 N5 C43 C44 2.6(3) . . . . ?
C4 C5 C6 K2 69.0(2) . . . 1_455 ?
C4 C5 C6 C1 -3.5(3) . . . . ?
C4 C5 C6 C10 -179.8(2) . . . . ?
C5 C6 C10 C11 -38.3(3) . . . . ?
C5 C6 C10 C12 86.7(3) . . . . ?
C6 C1 C2 K2 55.46(16) . . . 1_455 ?
C6 C1 C2 C3 -8.7(3) . . . . ?
C6 C1 C2 C7 175.51(18) . . . . ?
C7 C2 C3 K2 -111.63(18) . . . 1_455 ?
C7 C2 C3 C4 179.6(2) . . . . ?
C26 C21 C22 Sc1 119.5(2) . . . . ?
C26 C21 C22 C27 6.0(4) . . . . ?
C26 C21 C22 C23 -173.3(2) . . . . ?
C26 C21 C25 Sc1 -121.3(2) . . . . ?
C26 C21 C25 C30 -1.6(4) . . . . ?
C26 C21 C25 C24 173.0(2) . . . . ?
C28 C23 C24 Sc1 119.3(2) . . . . ?
C28 C23 C24 C25 -174.8(2) . . . . ?
C28 C23 C24 C29 -1.0(4) . . . . ?
C32 C31 C36 K1 -56.10(16) . . . . ?
C32 C31 C36 C35 6.7(3) . . . . ?
C32 C31 C36 C40 -177.54(19) . . . . ?
C32 C33 C34 K1 75.9(2) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C34 C35 C36 K1 69.1(2) . . . . ?
C34 C35 C36 C31 -3.0(3) . . . . ?
C34 C35 C36 C40 -178.7(2) . . . . ?
C34 C33 C32 K1 -68.6(2) . . . . ?
C34 C33 C32 C31 2.1(3) . . . . ?
C34 C33 C32 C37 178.6(2) . . . . ?
C36 C31 C32 K1 55.68(16) . . . . ?
C36 C31 C32 C33 -6.3(3) . . . . ?
C36 C31 C32 C37 177.18(18) . . . . ?
C36 C35 C34 K1 -75.9(2) . . . . ?
C36 C35 C34 C33 -1.4(3) . . . . ?
C13 N3 C18 C19 162.4(2) . . . . ?
C13 N3 C18 C20 -77.0(3) . . . . ?
C13 N2 C15 C16 -165.0(2) . . . . ?
C13 N2 C15 C17 74.2(3) . . . . ?
C38 C37 C32 K1 -22.8(3) . . . . ?
C38 C37 C32 C31 -125.0(2) . . . . ?
C38 C37 C32 C33 58.5(3) . . . . ?
C15 N2 C13 Sc1 156.0(2) . . . . ?
C15 N2 C13 K1 -124.6(2) . . . . ?
C15 N2 C13 N3 178.26(19) . . . . ?
C15 N2 C13 C14 0.8(3) . . . . ?
C18 N3 C13 Sc1 -158.6(2) . . . . ?
C18 N3 C13 K1 122.8(2) . . . . ?
C18 N3 C13 N2 179.05(19) . . . . ?
C18 N3 C13 C14 -3.4(3) . . . . ?
C48 N6 C43 Sc2 -157.6(2) . . . . ?
C48 N6 C43 K2 122.9(2) . . . . ?
C48 N6 C43 N5 -178.1(2) . . . . ?
C48 N6 C43 C44 0.3(4) . . . . ?
C52 C53 C54 Sc2 -65.64(16) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C52 C53 C54 C59 172.8(2) . . . . ?
C21 C22 C23 Sc1 -67.56(16) . . . . ?
C21 C22 C23 C28 174.6(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C54 C55 C51 Sc2 -66.44(17) . . . . ?
C54 C55 C51 C52 -0.2(3) . . . . ?
C54 C55 C51 C56 174.0(2) . . . . ?
C54 C53 C52 Sc2 66.61(17) . . . . ?
C54 C53 C52 C51 0.0(3) . . . . ?
C54 C53 C52 C57 179.9(2) . . . . ?
C22 C21 C25 Sc1 65.18(16) . . . . ?
C22 C21 C25 C30 -175.1(2) . . . . ?
C22 C21 C25 C24 -0.5(3) . . . . ?
C22 C23 C24 Sc1 -65.83(15) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C23 C24 C29 173.9(2) . . . . ?
C56 C51 C52 Sc2 118.7(2) . . . . ?
C56 C51 C52 C53 -174.3(2) . . . . ?
C56 C51 C52 C57 5.8(4) . . . . ?
C23 C24 C25 Sc1 -65.02(16) . . . . ?
C23 C24 C25 C30 175.0(2) . . . . ?
C23 C24 C25 C21 0.3(3) . . . . ?
C58 C53 C52 Sc2 -119.0(2) . . . . ?
C58 C53 C52 C51 174.4(2) . . . . ?
C58 C53 C52 C57 -5.6(4) . . . . ?
C58 C53 C54 Sc2 120.0(2) . . . . ?
C58 C53 C54 C55 -174.4(2) . . . . ?
C58 C53 C54 C59 -1.5(4) . . . . ?
C25 C21 C22 Sc1 -66.64(16) . . . . ?
C25 C21 C22 C27 179.8(2) . . . . ?
C25 C21 C22 C23 0.6(3) . . . . ?
C29 C24 C25 Sc1 120.9(2) . . . . ?
C29 C24 C25 C30 1.0(4) . . . . ?
C29 C24 C25 C21 -173.8(2) . . . . ?
C61A C66A C65A C64A 0.0 . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C66A C65A C64A C63A 0.0 . . . . ?
C65A C64A C63A C62A 0.0 . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
C67A C61A C66A C65A -160.9(15) . . . . ?
C67A C61A C62A C63A 163.2(13) . . . . ?
C64B C65B C66B C61B -1.9(10) . . . . ?
C67B C61B C66B C65B 178.4(7) . . . . ?
C62B C61B C66B C65B 1.5(11) . . . . ?
C65B C64B C63B C62B -2.9(11) . . . . ?
C63B C64B C65B C66B 2.7(11) . . . . ?
C63B C62B C61B C67B -178.0(10) . . . . ?
C63B C62B C61B C66B -2.1(13) . . . . ?
C61B C62B C63B C64B 2.6(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 323.0 37.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.741
_oxdiff_exptl_absorpt_empirical_full_min 0.366
####################################################################### 
# 
# 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_exp_10630
_database_code_depnum_ccdc_archive 'CCDC 2385558'
loop_
_audit_author_name
_audit_author_address
'tianyu li'
;Peking University
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_exp_10630           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: It's caused by beamstop.
;
# Added during the CSD deposition process: ??? 01 ?? 2025 03:35 ??
# end Validation Reply Form

_audit_creation_date             2025-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C30 H49 N3 Sc), 4(C18 H36 K N2 O6), C4 H8 O'
_chemical_formula_sum            'C196 H348 K4 N20 O25 Sc4'
_chemical_formula_weight         3721.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C N H O K'
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'
K K 0.2009 0.2494 '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'

_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                   11.8564(3)
_cell_length_b                   15.2872(4)
_cell_length_c                   31.9250(7)
_cell_angle_alpha                95.340(2)
_cell_angle_beta                 98.988(2)
_cell_angle_gamma                107.806(2)
_cell_volume                     5380.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18133
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.7530
_cell_measurement_theta_min      2.6110
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.1
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            90386
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -30.00   0.50    7.65    --   -5.70 -38.00 150.00   72
  2  ω    -82.00  30.00   0.50    7.65    --   -5.70 -77.00  90.00  224
  3  ω     11.00  82.00   0.50    7.65    --   -5.70  38.00-180.00  142
  4  ω    -35.00  77.00   0.50    7.65    --   -5.70  57.00-120.00  224
  5  ω    -93.00  17.00   0.50    7.65    --   -5.70 -57.00 -60.00  220
  6  ω    -95.00 -69.00   0.50    7.65    --   -5.70 -38.00 150.00   52
  7  ω    -13.00  12.00   0.50    7.65    --    5.70  38.00  30.00   50
  8  ω     -2.00  31.00   0.50    7.65    --    5.70 -82.00 150.00   66
  9  ω    -83.00 -43.00   0.50    7.65    --    5.70 -82.00 150.00   80
 10  ω     32.00  57.00   0.50    7.65    --    5.70  38.00  30.00   50
;
_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      -0.0518466000
_diffrn_orient_matrix_UB_12      -0.0293284000
_diffrn_orient_matrix_UB_13      0.0061562000
_diffrn_orient_matrix_UB_21      0.0296926000
_diffrn_orient_matrix_UB_22      0.0126482000
_diffrn_orient_matrix_UB_23      0.0218163000
_diffrn_orient_matrix_UB_31      -0.0231123000
_diffrn_orient_matrix_UB_32      0.0375396000
_diffrn_orient_matrix_UB_33      0.0019324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                15085
_reflns_number_total             18950
_reflns_odcompleteness_completeness 98.57
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         18950
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+3.2738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C49 = O7-C52 = C51-C52
 1.5 with sigma of 0.02
 C51-O7
 2.5 with sigma of 0.02
 C49-C51
 2.5 with sigma of 0.02
 C52-C49
 2.5 with sigma of 0.02
 C50-C52
 2.5 with sigma of 0.02
 O7-C50
 2.5 with sigma of 0.02
 C50-C51 = C51-C52 = O7-C52 = O7-C49 = C50-C49
 1.5 with sigma of 0.01
 O7-C52
 1.5 with sigma of 0.01
 O7-C52 = C51-C52
 1.5 with sigma of 0.01
 C54-C59B = C54-C59A = C61A-C59A = C59B-C61B = C60A-C59A = C60B-C59B
 1.54 with sigma of 0.02
 C60B-C59B = C54-C59B
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C59A \\sim C60A \\sim C61A \\sim C59B \\sim C60B \\sim C61B: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
O7 \\sim C49 \\sim C51 \\sim C52: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
Uanis(C60A) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C61B) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C59A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C49) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61B)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=
 Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(1)
 Fixed Sof: O7(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5)
5.a Ternary CH refined with riding coordinates:
 C62(H62), C67(H67), C70(H70), C59A(H59A), C59B(H59B), C7(H7), C10(H10),
 C15(H15), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
  C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
5.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C56(H56), C57(H57), C3(H3), C4(H4), C5(H5)
5.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C), C60B(H60D,
 H60E,H60F), C61B(H61D,H61E,H61F), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Sc2 Sc -0.06785(3) 0.75092(3) 0.87483(2) 0.02175(9) Uani 1 1 d . . . . .
N6 N -0.23167(15) 0.69183(12) 0.84529(6) 0.0327(4) Uani 1 1 d . . . . .
N7 N 0.04014(16) 0.65752(12) 0.87048(6) 0.0309(4) Uani 1 1 d . . . . .
N8 N -0.01610(16) 0.69308(12) 0.93215(6) 0.0306(4) Uani 1 1 d . . . . .
C53 C -0.34788(17) 0.66237(13) 0.82373(7) 0.0258(5) Uani 1 1 d . . . . .
C54 C -0.3867(2) 0.59809(15) 0.78496(8) 0.0362(5) Uani 1 1 d D . . . .
C55 C -0.5069(2) 0.56488(17) 0.76516(8) 0.0461(6) Uani 1 1 d . . . . .
H55 H -0.530543 0.521552 0.739491 0.055 Uiso 1 1 calc R U . . .
C56 C -0.5932(2) 0.59242(17) 0.78134(9) 0.0493(7) Uani 1 1 d . . . . .
H56 H -0.675631 0.567614 0.767470 0.059 Uiso 1 1 calc R U . . .
C57 C -0.5580(2) 0.65706(17) 0.81829(9) 0.0416(6) Uani 1 1 d . . . . .
H57 H -0.617375 0.677140 0.829287 0.050 Uiso 1 1 calc R U . . .
C58 C -0.43784(18) 0.69362(14) 0.83988(7) 0.0297(5) Uani 1 1 d . . . . .
C62 C -0.4001(2) 0.76118(17) 0.88105(8) 0.0434(6) Uani 1 1 d . . . . .
H62 H -0.313192 0.797985 0.883128 0.052 Uiso 1 1 calc R U . . .
C63 C -0.4068(3) 0.7094(2) 0.91969(10) 0.0712(9) Uani 1 1 d . . . . .
H63A H -0.370987 0.754062 0.946102 0.107 Uiso 1 1 calc R U . . .
H63B H -0.362378 0.665171 0.917749 0.107 Uiso 1 1 calc R U . . .
H63C H -0.491483 0.675858 0.920051 0.107 Uiso 1 1 calc R U . . .
C64 C -0.4687(3) 0.8310(2) 0.88311(13) 0.0872(12) Uani 1 1 d . . . . .
H64A H -0.553369 0.798266 0.883766 0.131 Uiso 1 1 calc R U . . .
H64B H -0.464341 0.862715 0.857806 0.131 Uiso 1 1 calc R U . . .
H64C H -0.432273 0.876909 0.909089 0.131 Uiso 1 1 calc R U . . .
C65 C 0.05757(18) 0.65773(14) 0.91305(7) 0.0306(5) Uani 1 1 d . . . . .
C66 C 0.1538(2) 0.6282(2) 0.93733(9) 0.0554(7) Uani 1 1 d . . . . .
H66A H 0.215792 0.629396 0.920189 0.083 Uiso 1 1 calc R U . . .
H66B H 0.118574 0.565022 0.943493 0.083 Uiso 1 1 calc R U . . .
H66C H 0.190324 0.670756 0.964335 0.083 Uiso 1 1 calc R U . . .
C67 C 0.1078(2) 0.61831(16) 0.84360(8) 0.0369(5) Uani 1 1 d . . . . .
H67 H 0.195608 0.643324 0.857000 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0901(3) 0.64724(18) 0.79963(8) 0.0493(7) Uani 1 1 d . . . . .
H68A H 0.135230 0.621292 0.781565 0.074 Uiso 1 1 calc R U . . .
H68B H 0.119518 0.715188 0.802372 0.074 Uiso 1 1 calc R U . . .
H68C H 0.004006 0.623958 0.786490 0.074 Uiso 1 1 calc R U . . .
C69 C 0.0665(3) 0.51261(17) 0.83874(10) 0.0546(7) Uani 1 1 d . . . . .
H69A H -0.019316 0.487486 0.825321 0.082 Uiso 1 1 calc R U . . .
H69B H 0.078489 0.493289 0.867068 0.082 Uiso 1 1 calc R U . . .
H69C H 0.113740 0.489049 0.820712 0.082 Uiso 1 1 calc R U . . .
C70 C -0.0157(2) 0.69374(16) 0.97776(7) 0.0352(5) Uani 1 1 d . . . . .
H70 H 0.070002 0.715124 0.993599 0.042 Uiso 1 1 calc R U . . .
C71 C -0.0764(3) 0.7606(2) 0.99294(8) 0.0502(7) Uani 1 1 d . . . . .
H71A H -0.030268 0.823758 0.989384 0.075 Uiso 1 1 calc R U . . .
H71B H -0.080065 0.758331 1.023294 0.075 Uiso 1 1 calc R U . . .
H71C H -0.158514 0.743370 0.976033 0.075 Uiso 1 1 calc R U . . .
C72 C -0.0792(3) 0.5976(2) 0.98765(10) 0.0650(8) Uani 1 1 d . . . . .
H72A H -0.164049 0.576606 0.973011 0.098 Uiso 1 1 calc R U . . .
H72B H -0.074832 0.600181 1.018673 0.098 Uiso 1 1 calc R U . . .
H72C H -0.039823 0.554095 0.977647 0.098 Uiso 1 1 calc R U . . .
C73 C -0.02880(19) 0.92367(14) 0.89901(7) 0.0282(5) Uani 1 1 d . . . . .
C74 C 0.08539(18) 0.90996(14) 0.90802(7) 0.0287(5) Uani 1 1 d . . . . .
C75 C 0.11618(18) 0.88545(14) 0.86856(7) 0.0291(5) Uani 1 1 d . . . . .
C76 C 0.01964(18) 0.88228(14) 0.83488(7) 0.0277(5) Uani 1 1 d . . . . .
C77 C -0.06842(18) 0.90720(14) 0.85398(7) 0.0271(5) Uani 1 1 d . . . . .
C78 C -0.0900(2) 0.96027(16) 0.93118(8) 0.0404(6) Uani 1 1 d . . . . .
H78A H -0.172403 0.917674 0.928461 0.061 Uiso 1 1 calc R U . . .
H78B H -0.092732 1.021730 0.925804 0.061 Uiso 1 1 calc R U . . .
H78C H -0.044604 0.965212 0.960212 0.061 Uiso 1 1 calc R U . . .
C79 C 0.1663(2) 0.92309(17) 0.95106(8) 0.0420(6) Uani 1 1 d . . . . .
H79A H 0.173862 0.863167 0.957008 0.063 Uiso 1 1 calc R U . . .
H79B H 0.131477 0.947986 0.973366 0.063 Uiso 1 1 calc R U . . .
H79C H 0.246329 0.966676 0.950812 0.063 Uiso 1 1 calc R U . . .
C80 C 0.2353(2) 0.87335(17) 0.86468(9) 0.0434(6) Uani 1 1 d . . . . .
H80A H 0.300766 0.931189 0.877095 0.065 Uiso 1 1 calc R U . . .
H80B H 0.237085 0.858030 0.834344 0.065 Uiso 1 1 calc R U . . .
H80C H 0.245756 0.822942 0.880061 0.065 Uiso 1 1 calc R U . . .
C81 C 0.0109(2) 0.85982(16) 0.78734(7) 0.0386(5) Uani 1 1 d . . . . .
H81A H 0.090867 0.863855 0.781455 0.058 Uiso 1 1 calc R U . . .
H81B H -0.018822 0.904242 0.772607 0.058 Uiso 1 1 calc R U . . .
H81C H -0.045091 0.796735 0.776994 0.058 Uiso 1 1 calc R U . . .
C82 C -0.1818(2) 0.91689(17) 0.82949(8) 0.0384(6) Uani 1 1 d . . . . .
H82A H -0.230203 0.857656 0.811551 0.058 Uiso 1 1 calc R U . . .
H82B H -0.160651 0.965244 0.811255 0.058 Uiso 1 1 calc R U . . .
H82C H -0.228490 0.934111 0.849679 0.058 Uiso 1 1 calc R U . . .
C59A C -0.2887(3) 0.5672(2) 0.76755(12) 0.0484(9) Uani 0.826(6) 1 d D U P A 1
H59A H -0.214067 0.594519 0.790241 0.058 Uiso 0.826(6) 1 calc R U P A 1
C60A C -0.3099(5) 0.4680(3) 0.76183(16) 0.0688(12) Uani 0.826(6) 1 d D U P A 1
H60A H -0.387822 0.436097 0.742564 0.103 Uiso 0.826(6) 1 calc R U P A 1
H60B H -0.310933 0.446028 0.789680 0.103 Uiso 0.826(6) 1 calc R U P A 1
H60C H -0.245344 0.454795 0.749356 0.103 Uiso 0.826(6) 1 calc R U P A 1
C61A C -0.2586(3) 0.6100(3) 0.72877(12) 0.0636(11) Uani 0.826(6) 1 d D U P A 1
H61A H -0.192968 0.591746 0.719523 0.095 Uiso 0.826(6) 1 calc R U P A 1
H61B H -0.233146 0.677828 0.735765 0.095 Uiso 0.826(6) 1 calc R U P A 1
H61C H -0.330011 0.588508 0.705608 0.095 Uiso 0.826(6) 1 calc R U P A 1
C59B C -0.3263(18) 0.5591(11) 0.7543(5) 0.063(3) Uani 0.174(6) 1 d D U P A 2
H59B H -0.236606 0.587661 0.763103 0.076 Uiso 0.174(6) 1 calc R U P A 2
C60B C -0.3632(17) 0.4487(10) 0.7464(7) 0.050(3) Uani 0.174(6) 1 d D U P A 2
H60D H -0.428486 0.423488 0.721180 0.075 Uiso 0.174(6) 1 calc R U P A 2
H60E H -0.390728 0.423809 0.771575 0.075 Uiso 0.174(6) 1 calc R U P A 2
H60F H -0.293127 0.430803 0.741527 0.075 Uiso 0.174(6) 1 calc R U P A 2
C61B C -0.3660(18) 0.5602(15) 0.7067(6) 0.073(4) Uani 0.174(6) 1 d D U P A 2
H61D H -0.314655 0.537066 0.690456 0.110 Uiso 0.174(6) 1 calc R U P A 2
H61E H -0.358620 0.623956 0.701843 0.110 Uiso 0.174(6) 1 calc R U P A 2
H61F H -0.450279 0.520415 0.697076 0.110 Uiso 0.174(6) 1 calc R U P A 2
Sc1 Sc -0.04201(3) 0.17535(2) 0.63919(2) 0.02087(9) Uani 1 1 d . . . . .
N1 N -0.08510(14) 0.25241(11) 0.60107(5) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.05669(16) 0.26222(12) 0.70152(6) 0.0312(4) Uani 1 1 d . . . . .
N3 N 0.15884(15) 0.20703(12) 0.65797(6) 0.0312(4) Uani 1 1 d . . . . .
C1 C -0.11915(16) 0.30155(13) 0.57128(6) 0.0228(4) Uani 1 1 d . . . . .
C2 C -0.21133(18) 0.34327(14) 0.57463(7) 0.0286(5) Uani 1 1 d . . . . .
C3 C -0.2406(2) 0.39524(16) 0.54389(8) 0.0379(5) Uani 1 1 d . . . . .
H3 H -0.301387 0.422647 0.546931 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1849(2) 0.40870(17) 0.50897(8) 0.0429(6) Uani 1 1 d . . . . .
H4 H -0.206592 0.444695 0.488373 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0967(2) 0.36840(16) 0.50482(8) 0.0390(6) Uani 1 1 d . . . . .
H5 H -0.057757 0.377351 0.480964 0.047 Uiso 1 1 calc R U . . .
C6 C -0.06336(18) 0.31556(14) 0.53419(7) 0.0276(5) Uani 1 1 d . . . . .
C7 C -0.2766(2) 0.33073(17) 0.61184(8) 0.0377(5) Uani 1 1 d . . . . .
H7 H -0.241112 0.293104 0.630589 0.045 Uiso 1 1 calc R U . . .
C8 C -0.4119(2) 0.27672(19) 0.59695(9) 0.0487(7) Uani 1 1 d . . . . .
H8A H -0.449657 0.312074 0.578617 0.073 Uiso 1 1 calc R U . . .
H8B H -0.450082 0.267373 0.621996 0.073 Uiso 1 1 calc R U . . .
H8C H -0.422124 0.216244 0.580712 0.073 Uiso 1 1 calc R U . . .
C9 C -0.2604(3) 0.4222(2) 0.63916(10) 0.0610(8) Uani 1 1 d . . . . .
H9A H -0.174727 0.452606 0.651876 0.092 Uiso 1 1 calc R U . . .
H9B H -0.307029 0.410318 0.662024 0.092 Uiso 1 1 calc R U . . .
H9C H -0.289058 0.462669 0.621201 0.092 Uiso 1 1 calc R U . . .
C10 C 0.03197(19) 0.27066(16) 0.52935(7) 0.0332(5) Uani 1 1 d . . . . .
H10 H 0.080244 0.276253 0.558695 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0265(2) 0.16675(17) 0.51244(8) 0.0429(6) Uani 1 1 d . . . . .
H11A H -0.070970 0.158455 0.482975 0.064 Uiso 1 1 calc R U . . .
H11B H -0.082364 0.137955 0.530659 0.064 Uiso 1 1 calc R U . . .
H11C H 0.036333 0.137357 0.512845 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1214(2) 0.3149(2) 0.50112(9) 0.0536(7) Uani 1 1 d . . . . .
H12A H 0.186192 0.287252 0.503252 0.080 Uiso 1 1 calc R U . . .
H12B H 0.156082 0.381967 0.510895 0.080 Uiso 1 1 calc R U . . .
H12C H 0.078948 0.303619 0.471219 0.080 Uiso 1 1 calc R U . . .
C13 C 0.16330(19) 0.26639(15) 0.69176(7) 0.0324(5) Uani 1 1 d . . . . .
C14 C 0.2810(2) 0.3349(2) 0.71715(9) 0.0548(7) Uani 1 1 d . . . . .
H14A H 0.339992 0.350398 0.698366 0.082 Uiso 1 1 calc R U . . .
H14B H 0.312319 0.307139 0.740885 0.082 Uiso 1 1 calc R U . . .
H14C H 0.266957 0.391570 0.728631 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0434(2) 0.33601(16) 0.73080(7) 0.0386(6) Uani 1 1 d . . . . .
H15 H 0.110488 0.353528 0.756429 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0761(3) 0.30079(19) 0.74529(10) 0.0599(8) Uani 1 1 d . . . . .
H16A H -0.086162 0.350588 0.764469 0.090 Uiso 1 1 calc R U . . .
H16B H -0.077148 0.247912 0.760569 0.090 Uiso 1 1 calc R U . . .
H16C H -0.142185 0.281087 0.720226 0.090 Uiso 1 1 calc R U . . .
C17 C 0.0484(3) 0.42150(18) 0.70912(9) 0.0572(7) Uani 1 1 d . . . . .
H17A H -0.012360 0.403702 0.682508 0.086 Uiso 1 1 calc R U . . .
H17B H 0.128844 0.447893 0.702516 0.086 Uiso 1 1 calc R U . . .
H17C H 0.031910 0.467873 0.728393 0.086 Uiso 1 1 calc R U . . .
C18 C 0.26859(19) 0.20280(16) 0.64366(8) 0.0377(6) Uani 1 1 d . . . . .
H18 H 0.324177 0.267790 0.645682 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2377(2) 0.1581(2) 0.59754(9) 0.0548(7) Uani 1 1 d . . . . .
H19A H 0.311874 0.158203 0.587615 0.082 Uiso 1 1 calc R U . . .
H19B H 0.196971 0.192969 0.579971 0.082 Uiso 1 1 calc R U . . .
H19C H 0.184035 0.093920 0.594961 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3342(2) 0.1502(2) 0.67160(11) 0.0618(8) Uani 1 1 d . . . . .
H20A H 0.283323 0.085086 0.668407 0.093 Uiso 1 1 calc R U . . .
H20B H 0.350735 0.178472 0.701704 0.093 Uiso 1 1 calc R U . . .
H20C H 0.410493 0.153491 0.662581 0.093 Uiso 1 1 calc R U . . .
C21 C -0.12735(18) 0.00309(14) 0.60951(7) 0.0264(5) Uani 1 1 d . . . . .
C22 C -0.07815(17) 0.00874(13) 0.65347(7) 0.0253(4) Uani 1 1 d . . . . .
C23 C -0.14746(17) 0.04409(13) 0.67823(7) 0.0243(4) Uani 1 1 d . . . . .
C24 C -0.23996(17) 0.06145(14) 0.64967(7) 0.0259(5) Uani 1 1 d . . . . .
C25 C -0.22792(17) 0.03567(14) 0.60708(7) 0.0266(5) Uani 1 1 d . . . . .
C26 C -0.0867(2) -0.03813(16) 0.57216(7) 0.0367(5) Uani 1 1 d . . . . .
H26A H -0.093077 -0.102759 0.574773 0.055 Uiso 1 1 calc R U . . .
H26B H -0.002614 -0.002274 0.572166 0.055 Uiso 1 1 calc R U . . .
H26C H -0.138050 -0.036141 0.545292 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0257(2) -0.02159(16) 0.67207(8) 0.0354(5) Uani 1 1 d . . . . .
H27A H 0.069039 -0.032825 0.649476 0.053 Uiso 1 1 calc R U . . .
H27B H -0.004929 -0.078910 0.684145 0.053 Uiso 1 1 calc R U . . .
H27C H 0.080830 0.027196 0.694738 0.053 Uiso 1 1 calc R U . . .
C28 C -0.1274(2) 0.05535(16) 0.72625(7) 0.0336(5) Uani 1 1 d . . . . .
H28A H -0.049327 0.102974 0.738356 0.050 Uiso 1 1 calc R U . . .
H28B H -0.127831 -0.003840 0.735786 0.050 Uiso 1 1 calc R U . . .
H28C H -0.192035 0.074263 0.735998 0.050 Uiso 1 1 calc R U . . .
C29 C -0.34014(19) 0.09339(16) 0.66203(8) 0.0358(5) Uani 1 1 d . . . . .
H29A H -0.311990 0.131447 0.690435 0.054 Uiso 1 1 calc R U . . .
H29B H -0.409763 0.039180 0.662785 0.054 Uiso 1 1 calc R U . . .
H29C H -0.363809 0.130333 0.640926 0.054 Uiso 1 1 calc R U . . .
C30 C -0.30924(19) 0.04161(16) 0.56701(7) 0.0364(5) Uani 1 1 d . . . . .
H30A H -0.298703 0.106971 0.564633 0.055 Uiso 1 1 calc R U . . .
H30B H -0.393493 0.009132 0.568358 0.055 Uiso 1 1 calc R U . . .
H30C H -0.288475 0.012600 0.541932 0.055 Uiso 1 1 calc R U . . .
K2 K 0.49143(4) 0.22107(3) 0.86997(2) 0.02988(11) Uani 1 1 d . . . . .
O8 O 0.66922(13) 0.38734(11) 0.86950(6) 0.0416(4) Uani 1 1 d . . . . .
O9 O 0.43169(13) 0.38569(10) 0.87507(5) 0.0389(4) Uani 1 1 d . . . . .
O10 O 0.61584(14) 0.16703(11) 0.94205(5) 0.0401(4) Uani 1 1 d . . . . .
O11 O 0.36414(14) 0.13798(11) 0.93260(5) 0.0374(4) Uani 1 1 d . . . . .
O12 O 0.55358(14) 0.10726(12) 0.80696(5) 0.0422(4) Uani 1 1 d . . . . .
O13 O 0.31776(13) 0.12198(11) 0.79665(5) 0.0402(4) Uani 1 1 d . . . . .
N9 N 0.75368(16) 0.22715(14) 0.87434(6) 0.0382(5) Uani 1 1 d . . . . .
N10 N 0.23179(16) 0.21239(13) 0.86574(7) 0.0362(5) Uani 1 1 d . . . . .
C83 C 0.8228(2) 0.31934(19) 0.86583(10) 0.0507(7) Uani 1 1 d . . . . .
H83A H 0.808652 0.319918 0.834480 0.061 Uiso 1 1 calc R U . . .
H83B H 0.909991 0.329871 0.875695 0.061 Uiso 1 1 calc R U . . .
C84 C 0.7910(2) 0.39789(18) 0.88731(10) 0.0496(7) Uani 1 1 d . . . . .
H84A H 0.800587 0.396582 0.918586 0.060 Uiso 1 1 calc R U . . .
H84B H 0.845216 0.458169 0.882529 0.060 Uiso 1 1 calc R U . . .
C85 C 0.6399(2) 0.46954(17) 0.88075(10) 0.0503(7) Uani 1 1 d . . . . .
H85A H 0.697463 0.523716 0.872217 0.060 Uiso 1 1 calc R U . . .
H85B H 0.645772 0.481367 0.912163 0.060 Uiso 1 1 calc R U . . .
C86 C 0.5149(2) 0.45639(17) 0.85828(10) 0.0490(7) Uani 1 1 d . . . . .
H86A H 0.497033 0.515383 0.862612 0.059 Uiso 1 1 calc R U . . .
H86B H 0.506792 0.437909 0.827115 0.059 Uiso 1 1 calc R U . . .
C87 C 0.3111(2) 0.38000(17) 0.85840(10) 0.0472(7) Uani 1 1 d . . . . .
H87A H 0.293427 0.363705 0.826783 0.057 Uiso 1 1 calc R U . . .
H87B H 0.299649 0.440709 0.865660 0.057 Uiso 1 1 calc R U . . .
C88 C 0.2272(2) 0.30637(17) 0.87775(10) 0.0476(7) Uani 1 1 d . . . . .
H88A H 0.248307 0.322485 0.909384 0.057 Uiso 1 1 calc R U . . .
H88B H 0.143460 0.306274 0.868474 0.057 Uiso 1 1 calc R U . . .
C89 C 0.8013(2) 0.2128(2) 0.91717(9) 0.0477(6) Uani 1 1 d . . . . .
H89A H 0.823310 0.271693 0.937045 0.057 Uiso 1 1 calc R U . . .
H89B H 0.875981 0.196897 0.916429 0.057 Uiso 1 1 calc R U . . .
C90 C 0.7145(2) 0.13751(19) 0.93437(9) 0.0481(7) Uani 1 1 d . . . . .
H90A H 0.684809 0.079666 0.913393 0.058 Uiso 1 1 calc R U . . .
H90B H 0.755738 0.124669 0.961392 0.058 Uiso 1 1 calc R U . . .
C91 C 0.5389(2) 0.10574(19) 0.96421(8) 0.0471(6) Uani 1 1 d . . . . .
H91A H 0.585692 0.100243 0.991800 0.057 Uiso 1 1 calc R U . . .
H91B H 0.503868 0.043214 0.946844 0.057 Uiso 1 1 calc R U . . .
C92 C 0.4405(2) 0.14299(19) 0.97223(8) 0.0461(6) Uani 1 1 d . . . . .
H92A H 0.393192 0.106196 0.991328 0.055 Uiso 1 1 calc R U . . .
H92B H 0.475618 0.208325 0.986503 0.055 Uiso 1 1 calc R U . . .
C93 C 0.2626(2) 0.16599(17) 0.93833(8) 0.0433(6) Uani 1 1 d . . . . .
H93A H 0.290092 0.232494 0.950814 0.052 Uiso 1 1 calc R U . . .
H93B H 0.219001 0.129350 0.958313 0.052 Uiso 1 1 calc R U . . .
C94 C 0.1795(2) 0.15065(17) 0.89559(8) 0.0409(6) Uani 1 1 d . . . . .
H94A H 0.159167 0.085271 0.882232 0.049 Uiso 1 1 calc R U . . .
H94B H 0.103533 0.160702 0.900278 0.049 Uiso 1 1 calc R U . . .
C95 C 0.7591(2) 0.1542(2) 0.84199(9) 0.0506(7) Uani 1 1 d . . . . .
H95A H 0.740622 0.094793 0.853682 0.061 Uiso 1 1 calc R U . . .
H95B H 0.842496 0.170156 0.836606 0.061 Uiso 1 1 calc R U . . .
C96 C 0.6739(2) 0.1409(2) 0.80026(9) 0.0561(7) Uani 1 1 d . . . . .
H96A H 0.687761 0.200661 0.788974 0.067 Uiso 1 1 calc R U . . .
H96B H 0.687907 0.095846 0.779007 0.067 Uiso 1 1 calc R U . . .
C97 C 0.4697(2) 0.0802(2) 0.76736(8) 0.0521(7) Uani 1 1 d . . . . .
H97A H 0.485380 0.030177 0.749608 0.063 Uiso 1 1 calc R U . . .
H97B H 0.479098 0.133783 0.751458 0.063 Uiso 1 1 calc R U . . .
C98 C 0.3445(2) 0.04661(19) 0.77574(9) 0.0490(6) Uani 1 1 d . . . . .
H98A H 0.286341 0.020324 0.748320 0.059 Uiso 1 1 calc R U . . .
H98B H 0.337383 -0.002918 0.794030 0.059 Uiso 1 1 calc R U . . .
C99 C 0.1950(2) 0.09327(18) 0.80220(9) 0.0456(6) Uani 1 1 d . . . . .
H99A H 0.182398 0.044824 0.821130 0.055 Uiso 1 1 calc R U . . .
H99B H 0.140392 0.066424 0.774083 0.055 Uiso 1 1 calc R U . . .
C100 C 0.1660(2) 0.17485(19) 0.82160(9) 0.0472(6) Uani 1 1 d . . . . .
H10A H 0.185197 0.224645 0.803544 0.057 Uiso 1 1 calc R U . . .
H10B H 0.078222 0.156000 0.821349 0.057 Uiso 1 1 calc R U . . .
K1 K 0.37695(4) 0.70952(3) 0.61748(2) 0.03082(11) Uani 1 1 d . . . . .
O1 O 0.37496(13) 0.53052(10) 0.58528(5) 0.0367(4) Uani 1 1 d . . . . .
O2 O 0.19406(13) 0.55104(10) 0.63001(5) 0.0364(4) Uani 1 1 d . . . . .
O3 O 0.46176(13) 0.81833(11) 0.55490(5) 0.0354(4) Uani 1 1 d . . . . .
O4 O 0.25321(13) 0.82450(10) 0.58438(5) 0.0353(4) Uani 1 1 d . . . . .
O5 O 0.60686(14) 0.76337(12) 0.67127(6) 0.0453(4) Uani 1 1 d . . . . .
O6 O 0.41635(15) 0.80771(12) 0.70502(5) 0.0463(4) Uani 1 1 d . . . . .
N4 N 0.58935(16) 0.68900(14) 0.58130(7) 0.0398(5) Uani 1 1 d . . . . .
N5 N 0.16636(17) 0.73193(13) 0.65680(6) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.5511(2) 0.59571(18) 0.55641(10) 0.0513(7) Uani 1 1 d . . . . .
H31A H 0.623228 0.582849 0.549190 0.062 Uiso 1 1 calc R U . . .
H31B H 0.497482 0.594697 0.529145 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4856(2) 0.51929(18) 0.57915(10) 0.0514(7) Uani 1 1 d . . . . .
H32A H 0.470082 0.458098 0.561865 0.062 Uiso 1 1 calc R U . . .
H32B H 0.536273 0.521499 0.607257 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3086(2) 0.45987(16) 0.60656(8) 0.0405(6) Uani 1 1 d . . . . .
H33A H 0.350156 0.468164 0.636776 0.049 Uiso 1 1 calc R U . . .
H33B H 0.303473 0.397992 0.592373 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1852(2) 0.46587(15) 0.60491(8) 0.0394(6) Uani 1 1 d . . . . .
H34A H 0.146620 0.463878 0.574845 0.047 Uiso 1 1 calc R U . . .
H34B H 0.134950 0.412539 0.616361 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0796(2) 0.56489(16) 0.62554(9) 0.0415(6) Uani 1 1 d . . . . .
H35A H 0.016178 0.506518 0.627524 0.050 Uiso 1 1 calc R U . . .
H35B H 0.058773 0.583672 0.597269 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0869(2) 0.63973(17) 0.66085(9) 0.0462(6) Uani 1 1 d . . . . .
H36A H 0.004768 0.642689 0.661065 0.055 Uiso 1 1 calc R U . . .
H36B H 0.116525 0.622850 0.688690 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6246(2) 0.75987(19) 0.55320(9) 0.0455(6) Uani 1 1 d . . . . .
H37A H 0.672124 0.739786 0.533693 0.055 Uiso 1 1 calc R U . . .
H37B H 0.677399 0.818881 0.571127 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5192(2) 0.77736(18) 0.52676(8) 0.0432(6) Uani 1 1 d . . . . .
H38A H 0.547582 0.819532 0.506090 0.052 Uiso 1 1 calc R U . . .
H38B H 0.461620 0.718140 0.510446 0.052 Uiso 1 1 calc R U . . .
C39 C 0.3758(2) 0.85347(17) 0.53221(8) 0.0388(6) Uani 1 1 d . . . . .
H39A H 0.311752 0.802466 0.512412 0.047 Uiso 1 1 calc R U . . .
H39B H 0.415632 0.900461 0.515179 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3226(2) 0.89639(16) 0.56457(8) 0.0398(6) Uani 1 1 d . . . . .
H40A H 0.387690 0.942043 0.586405 0.048 Uiso 1 1 calc R U . . .
H40B H 0.270580 0.929174 0.550424 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1833(2) 0.85616(16) 0.61054(8) 0.0392(6) Uani 1 1 d . . . . .
H41A H 0.134229 0.887929 0.593949 0.047 Uiso 1 1 calc R U . . .
H41B H 0.237060 0.901013 0.635421 0.047 Uiso 1 1 calc R U . . .
C42 C 0.1023(2) 0.77415(17) 0.62579(8) 0.0398(6) Uani 1 1 d . . . . .
H42A H 0.042542 0.794126 0.639155 0.048 Uiso 1 1 calc R U . . .
H42B H 0.057327 0.726403 0.600661 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6912(2) 0.7030(2) 0.61698(10) 0.0547(7) Uani 1 1 d . . . . .
H43A H 0.766158 0.713454 0.605361 0.066 Uiso 1 1 calc R U . . .
H43B H 0.677756 0.645653 0.630283 0.066 Uiso 1 1 calc R U . . .
C44 C 0.7086(2) 0.7830(2) 0.65088(9) 0.0571(8) Uani 1 1 d . . . . .
H44A H 0.783062 0.792918 0.672297 0.069 Uiso 1 1 calc R U . . .
H44B H 0.717211 0.840369 0.637799 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6253(2) 0.83267(19) 0.70691(9) 0.0539(7) Uani 1 1 d . . . . .
H45A H 0.628798 0.892559 0.696785 0.065 Uiso 1 1 calc R U . . .
H45B H 0.703005 0.841272 0.726225 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5242(2) 0.8040(2) 0.73072(9) 0.0532(7) Uani 1 1 d . . . . .
H46A H 0.512616 0.740005 0.737105 0.064 Uiso 1 1 calc R U . . .
H46B H 0.543582 0.846116 0.758228 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3155(3) 0.7757(2) 0.72511(8) 0.0501(7) Uani 1 1 d . . . . .
H47A H 0.333500 0.810017 0.754536 0.060 Uiso 1 1 calc R U . . .
H47B H 0.297950 0.708756 0.727043 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2080(2) 0.79123(19) 0.69892(8) 0.0477(6) Uani 1 1 d . . . . .
H48A H 0.141073 0.778303 0.714966 0.057 Uiso 1 1 calc R U . . .
H48B H 0.229612 0.857223 0.694670 0.057 Uiso 1 1 calc R U . . .
O7 O 0.4026(7) 0.5921(5) 1.0024(3) 0.159(2) Uani 0.5 1 d D U P B -1
C49 C 0.3682(8) 0.5046(6) 0.9706(3) 0.124(3) Uani 0.5 1 d D U P B -1
H49A H 0.279215 0.475689 0.963705 0.148 Uiso 0.5 1 calc R U P B -1
H49B H 0.396578 0.519534 0.943763 0.148 Uiso 0.5 1 calc R U P B -1
C50 C 0.4241(7) 0.4399(5) 0.9895(3) 0.092(2) Uani 0.5 1 d D U P B -1
H50A H 0.428096 0.392536 0.966897 0.111 Uiso 0.5 1 calc R U P B -1
H50B H 0.377913 0.408050 1.010114 0.111 Uiso 0.5 1 calc R U P B -1
C51 C 0.5547(8) 0.5036(6) 1.0129(4) 0.146(3) Uani 0.5 1 d D U P B -1
H51A H 0.577960 0.488545 1.041809 0.175 Uiso 0.5 1 calc R U P B -1
H51B H 0.616852 0.501911 0.995702 0.175 Uiso 0.5 1 calc R U P B -1
C52 C 0.5282(7) 0.5938(6) 1.0145(4) 0.127(3) Uani 0.5 1 d D U P B -1
H52A H 0.560060 0.627397 1.044099 0.152 Uiso 0.5 1 calc R U P B -1
H52B H 0.575430 0.631446 0.995603 0.152 Uiso 0.5 1 calc R U P B -1


_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
Sc2 N6 1.9167(18) . ?
Sc2 N7 2.1986(18) . ?
Sc2 N8 2.1886(18) . ?
Sc2 C73 2.558(2) . ?
Sc2 C74 2.560(2) . ?
Sc2 C75 2.549(2) . ?
Sc2 C76 2.520(2) . ?
Sc2 C77 2.541(2) . ?
N6 C53 1.357(3) . ?
N7 C65 1.342(3) . ?
N7 C67 1.467(3) . ?
N8 C65 1.349(3) . ?
N8 C70 1.454(3) . ?
C53 C54 1.424(3) . ?
C53 C58 1.438(3) . ?
C54 C55 1.379(3) . ?
C54 C59A 1.540(4) . ?
C54 C59B 1.482(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(3) . ?
C58 C62 1.509(3) . ?
C62 H62 1.0000 . ?
C62 C63 1.526(4) . ?
C62 C64 1.530(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.486(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.513(3) . ?
C67 C69 1.523(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.506(3) . ?
C70 C72 1.520(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.422(3) . ?
C73 C77 1.414(3) . ?
C73 C78 1.506(3) . ?
C74 C75 1.414(3) . ?
C74 C79 1.506(3) . ?
C75 C76 1.428(3) . ?
C75 C80 1.501(3) . ?
C76 C77 1.416(3) . ?
C76 C81 1.505(3) . ?
C77 C82 1.502(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.448(5) . ?
C59A C61A 1.495(5) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C59B H59B 1.0000 . ?
C59B C60B 1.593(13) . ?
C59B C61B 1.524(17) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
Sc1 N1 1.8897(17) . ?
Sc1 N2 2.2186(18) . ?
Sc1 N3 2.2492(17) . ?
Sc1 C21 2.542(2) . ?
Sc1 C22 2.547(2) . ?
Sc1 C23 2.5614(19) . ?
Sc1 C24 2.5507(19) . ?
Sc1 C25 2.545(2) . ?
N1 C1 1.353(3) . ?
N2 C13 1.333(3) . ?
N2 C15 1.459(3) . ?
N3 C13 1.327(3) . ?
N3 C18 1.462(3) . ?
C1 C2 1.436(3) . ?
C1 C6 1.446(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.512(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 C10 1.511(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(3) . ?
C7 C9 1.520(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.532(3) . ?
C10 C12 1.539(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.516(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.515(4) . ?
C15 C17 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.504(4) . ?
C18 C20 1.532(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.417(3) . ?
C21 C25 1.420(3) . ?
C21 C26 1.509(3) . ?
C22 C23 1.410(3) . ?
C22 C27 1.502(3) . ?
C23 C24 1.420(3) . ?
C23 C28 1.500(3) . ?
C24 C25 1.421(3) . ?
C24 C29 1.507(3) . ?
C25 C30 1.505(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
K2 O8 2.7648(16) . ?
K2 O9 2.8128(16) . ?
K2 O10 2.8620(16) . ?
K2 O11 2.8515(16) . ?
K2 O12 2.8657(16) . ?
K2 O13 2.8177(17) . ?
K2 N9 3.0629(18) . ?
K2 N10 3.0215(18) . ?
O8 C84 1.421(3) . ?
O8 C85 1.432(3) . ?
O9 C86 1.432(3) . ?
O9 C87 1.419(3) . ?
O10 C90 1.423(3) . ?
O10 C91 1.419(3) . ?
O11 C92 1.417(3) . ?
O11 C93 1.427(3) . ?
O12 C96 1.419(3) . ?
O12 C97 1.420(3) . ?
O13 C98 1.422(3) . ?
O13 C99 1.431(3) . ?
N9 C83 1.472(3) . ?
N9 C89 1.459(3) . ?
N9 C95 1.471(3) . ?
N10 C88 1.472(3) . ?
N10 C94 1.476(3) . ?
N10 C100 1.468(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.503(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.487(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.508(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.502(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.492(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.505(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.496(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.490(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.497(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
K1 O1 2.8240(16) . ?
K1 O2 2.8233(15) . ?
K1 O3 2.8274(15) . ?
K1 O4 2.7923(15) . ?
K1 O5 2.8211(16) . ?
K1 O6 2.9435(18) . ?
K1 N4 3.0164(19) . ?
K1 N5 3.0577(19) . ?
O1 C32 1.415(3) . ?
O1 C33 1.425(3) . ?
O2 C34 1.430(3) . ?
O2 C35 1.424(3) . ?
O3 C38 1.418(3) . ?
O3 C39 1.424(3) . ?
O4 C40 1.423(3) . ?
O4 C41 1.416(3) . ?
O5 C44 1.425(3) . ?
O5 C45 1.422(3) . ?
O6 C46 1.427(3) . ?
O6 C47 1.421(3) . ?
N4 C31 1.467(3) . ?
N4 C37 1.475(3) . ?
N4 C43 1.472(3) . ?
N5 C36 1.467(3) . ?
N5 C42 1.469(3) . ?
N5 C48 1.472(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.508(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.487(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.502(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.492(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.502(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.496(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.494(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.507(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O7 C49 1.507(7) . ?
O7 C52 1.471(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.473(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.577(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.503(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 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
N6 Sc2 N7 111.59(7) . . ?
N6 Sc2 N8 114.69(7) . . ?
N6 Sc2 C73 110.50(7) . . ?
N6 Sc2 C74 142.39(7) . . ?
N6 Sc2 C75 138.48(7) . . ?
N6 Sc2 C76 105.76(7) . . ?
N6 Sc2 C77 91.76(7) . . ?
N7 Sc2 C73 137.16(7) . . ?
N7 Sc2 C74 104.94(7) . . ?
N7 Sc2 C75 88.78(7) . . ?
N7 Sc2 C76 106.37(7) . . ?
N7 Sc2 C77 138.60(7) . . ?
N8 Sc2 N7 61.62(7) . . ?
N8 Sc2 C73 106.62(7) . . ?
N8 Sc2 C74 90.09(7) . . ?
N8 Sc2 C75 106.81(7) . . ?
N8 Sc2 C76 139.45(7) . . ?
N8 Sc2 C77 138.75(7) . . ?
C73 Sc2 C74 32.27(7) . . ?
C75 Sc2 C73 53.43(7) . . ?
C75 Sc2 C74 32.14(7) . . ?
C76 Sc2 C73 53.74(7) . . ?
C76 Sc2 C74 53.81(7) . . ?
C76 Sc2 C75 32.72(7) . . ?
C76 Sc2 C77 32.50(7) . . ?
C77 Sc2 C73 32.20(7) . . ?
C77 Sc2 C74 53.44(7) . . ?
C77 Sc2 C75 53.63(7) . . ?
C53 N6 Sc2 171.84(15) . . ?
C65 N7 Sc2 91.43(13) . . ?
C65 N7 C67 121.60(18) . . ?
C67 N7 Sc2 145.37(15) . . ?
C65 N8 Sc2 91.66(13) . . ?
C65 N8 C70 121.16(18) . . ?
C70 N8 Sc2 145.89(14) . . ?
N6 C53 C54 121.89(19) . . ?
N6 C53 C58 120.9(2) . . ?
C54 C53 C58 117.19(19) . . ?
C53 C54 C59A 116.5(2) . . ?
C53 C54 C59B 135.6(9) . . ?
C55 C54 C53 120.6(2) . . ?
C55 C54 C59A 122.8(3) . . ?
C55 C54 C59B 103.5(9) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.1(2) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(2) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.0 . . ?
C56 C57 C58 122.0(2) . . ?
C58 C57 H57 119.0 . . ?
C53 C58 C62 118.65(19) . . ?
C57 C58 C53 119.2(2) . . ?
C57 C58 C62 122.1(2) . . ?
C58 C62 H62 106.8 . . ?
C58 C62 C63 110.6(2) . . ?
C58 C62 C64 114.6(2) . . ?
C63 C62 H62 106.8 . . ?
C63 C62 C64 110.8(3) . . ?
C64 C62 H62 106.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 N8 113.23(18) . . ?
N7 C65 C66 123.6(2) . . ?
N8 C65 C66 123.0(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C67 H67 108.9 . . ?
N7 C67 C68 109.16(19) . . ?
N7 C67 C69 111.85(19) . . ?
C68 C67 H67 108.9 . . ?
C68 C67 C69 108.9(2) . . ?
C69 C67 H67 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N8 C70 H70 108.6 . . ?
N8 C70 C71 109.68(19) . . ?
N8 C70 C72 111.6(2) . . ?
C71 C70 H70 108.6 . . ?
C71 C70 C72 109.6(2) . . ?
C72 C70 H70 108.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 Sc2 73.91(12) . . ?
C74 C73 C78 126.1(2) . . ?
C77 C73 Sc2 73.20(12) . . ?
C77 C73 C74 107.91(19) . . ?
C77 C73 C78 125.6(2) . . ?
C78 C73 Sc2 124.13(14) . . ?
C73 C74 Sc2 73.82(11) . . ?
C73 C74 C79 128.0(2) . . ?
C75 C74 Sc2 73.53(12) . . ?
C75 C74 C73 108.09(18) . . ?
C75 C74 C79 123.8(2) . . ?
C79 C74 Sc2 120.96(14) . . ?
C74 C75 Sc2 74.33(12) . . ?
C74 C75 C76 107.93(18) . . ?
C74 C75 C80 123.8(2) . . ?
C76 C75 Sc2 72.52(11) . . ?
C76 C75 C80 128.1(2) . . ?
C80 C75 Sc2 122.70(15) . . ?
C75 C76 Sc2 74.76(12) . . ?
C75 C76 C81 127.7(2) . . ?
C77 C76 Sc2 74.54(11) . . ?
C77 C76 C75 107.65(19) . . ?
C77 C76 C81 124.59(19) . . ?
C81 C76 Sc2 117.98(14) . . ?
C73 C77 Sc2 74.60(12) . . ?
C73 C77 C76 108.40(18) . . ?
C73 C77 C82 127.0(2) . . ?
C76 C77 Sc2 72.96(11) . . ?
C76 C77 C82 124.6(2) . . ?
C82 C77 Sc2 120.01(14) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C54 C59A H59A 105.3 . . ?
C60A C59A C54 115.3(3) . . ?
C60A C59A H59A 105.3 . . ?
C60A C59A C61A 112.9(3) . . ?
C61A C59A C54 111.6(3) . . ?
C61A C59A H59A 105.3 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59A C61A H61A 109.5 . . ?
C59A C61A H61B 109.5 . . ?
C59A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C54 C59B H59B 110.2 . . ?
C54 C59B C60B 115.7(13) . . ?
C54 C59B C61B 118.1(15) . . ?
C60B C59B H59B 110.2 . . ?
C61B C59B H59B 110.2 . . ?
C61B C59B C60B 90.9(14) . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C59B C61B H61D 109.5 . . ?
C59B C61B H61E 109.5 . . ?
C59B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
N1 Sc1 N2 108.87(7) . . ?
N1 Sc1 N3 113.11(7) . . ?
N1 Sc1 C21 113.83(7) . . ?
N1 Sc1 C22 145.43(7) . . ?
N1 Sc1 C23 138.18(7) . . ?
N1 Sc1 C24 106.13(7) . . ?
N1 Sc1 C25 93.71(7) . . ?
N2 Sc1 N3 60.36(7) . . ?
N2 Sc1 C21 136.94(7) . . ?
N2 Sc1 C22 104.62(7) . . ?
N2 Sc1 C23 90.44(7) . . ?
N2 Sc1 C24 109.27(7) . . ?
N2 Sc1 C25 141.21(7) . . ?
N3 Sc1 C21 105.71(7) . . ?
N3 Sc1 C22 90.70(6) . . ?
N3 Sc1 C23 108.70(6) . . ?
N3 Sc1 C24 140.69(7) . . ?
N3 Sc1 C25 138.13(7) . . ?
C21 Sc1 C22 32.33(7) . . ?
C21 Sc1 C23 53.42(7) . . ?
C21 Sc1 C24 53.59(7) . . ?
C21 Sc1 C25 32.42(7) . . ?
C22 Sc1 C23 32.04(6) . . ?
C22 Sc1 C24 53.34(6) . . ?
C24 Sc1 C23 32.24(6) . . ?
C25 Sc1 C22 53.51(6) . . ?
C25 Sc1 C23 53.48(7) . . ?
C25 Sc1 C24 32.38(7) . . ?
C1 N1 Sc1 175.40(15) . . ?
C13 N2 Sc1 91.91(13) . . ?
C13 N2 C15 121.53(18) . . ?
C15 N2 Sc1 137.50(15) . . ?
C13 N3 Sc1 90.72(13) . . ?
C13 N3 C18 121.48(18) . . ?
C18 N3 Sc1 145.81(15) . . ?
N1 C1 C2 122.43(18) . . ?
N1 C1 C6 121.42(18) . . ?
C2 C1 C6 116.15(18) . . ?
C1 C2 C7 119.97(18) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 119.77(19) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C10 117.27(18) . . ?
C5 C6 C1 120.57(19) . . ?
C5 C6 C10 122.2(2) . . ?
C2 C7 H7 107.4 . . ?
C2 C7 C8 112.0(2) . . ?
C2 C7 C9 112.8(2) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 109.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.1 . . ?
C6 C10 C11 110.62(18) . . ?
C6 C10 C12 115.5(2) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C12 109.1(2) . . ?
C12 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 122.3(2) . . ?
N3 C13 N2 115.23(18) . . ?
N3 C13 C14 122.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15 109.0 . . ?
N2 C15 C16 109.23(19) . . ?
N2 C15 C17 110.9(2) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C17 109.8(2) . . ?
C17 C15 H15 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 108.3 . . ?
N3 C18 C19 109.67(18) . . ?
N3 C18 C20 112.0(2) . . ?
C19 C18 H18 108.3 . . ?
C19 C18 C20 110.3(2) . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Sc1 74.03(11) . . ?
C22 C21 C25 107.78(18) . . ?
C22 C21 C26 125.84(19) . . ?
C25 C21 Sc1 73.90(11) . . ?
C25 C21 C26 126.2(2) . . ?
C26 C21 Sc1 121.95(14) . . ?
C21 C22 Sc1 73.64(11) . . ?
C21 C22 C27 127.43(19) . . ?
C23 C22 Sc1 74.53(11) . . ?
C23 C22 C21 108.47(18) . . ?
C23 C22 C27 124.02(19) . . ?
C27 C22 Sc1 120.37(14) . . ?
C22 C23 Sc1 73.43(11) . . ?
C22 C23 C24 107.94(18) . . ?
C22 C23 C28 124.30(18) . . ?
C24 C23 Sc1 73.46(11) . . ?
C24 C23 C28 127.68(18) . . ?
C28 C23 Sc1 121.37(14) . . ?
C23 C24 Sc1 74.29(11) . . ?
C23 C24 C25 107.97(17) . . ?
C23 C24 C29 126.17(19) . . ?
C25 C24 Sc1 73.59(11) . . ?
C25 C24 C29 125.65(19) . . ?
C29 C24 Sc1 122.11(14) . . ?
C21 C25 Sc1 73.68(11) . . ?
C21 C25 C24 107.82(18) . . ?
C21 C25 C30 126.9(2) . . ?
C24 C25 Sc1 74.03(11) . . ?
C24 C25 C30 125.25(19) . . ?
C30 C25 Sc1 118.61(14) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 K2 O9 61.26(5) . . ?
O8 K2 O10 96.81(5) . . ?
O8 K2 O11 135.10(5) . . ?
O8 K2 O12 98.37(5) . . ?
O8 K2 O13 123.16(5) . . ?
O8 K2 N9 59.95(5) . . ?
O8 K2 N10 120.79(5) . . ?
O9 K2 O10 122.90(5) . . ?
O9 K2 O11 97.92(5) . . ?
O9 K2 O12 137.22(5) . . ?
O9 K2 O13 98.08(5) . . ?
O9 K2 N9 120.84(5) . . ?
O9 K2 N10 59.90(5) . . ?
O10 K2 O12 95.01(5) . . ?
O10 K2 N9 59.76(5) . . ?
O10 K2 N10 119.85(5) . . ?
O11 K2 O10 59.66(5) . . ?
O11 K2 O12 119.78(5) . . ?
O11 K2 N9 118.90(5) . . ?
O11 K2 N10 60.62(5) . . ?
O12 K2 N9 59.28(5) . . ?
O12 K2 N10 120.33(5) . . ?
O13 K2 O10 133.83(5) . . ?
O13 K2 O11 97.51(5) . . ?
O13 K2 O12 60.04(5) . . ?
O13 K2 N9 118.73(5) . . ?
O13 K2 N10 60.99(5) . . ?
N10 K2 N9 179.25(5) . . ?
C84 O8 K2 118.94(13) . . ?
C84 O8 C85 111.77(19) . . ?
C85 O8 K2 115.66(13) . . ?
C86 O9 K2 110.85(13) . . ?
C87 O9 K2 118.30(13) . . ?
C87 O9 C86 110.43(17) . . ?
C90 O10 K2 115.41(13) . . ?
C91 O10 K2 114.27(13) . . ?
C91 O10 C90 112.25(18) . . ?
C92 O11 K2 113.40(13) . . ?
C92 O11 C93 111.93(18) . . ?
C93 O11 K2 115.17(13) . . ?
C96 O12 K2 115.73(15) . . ?
C96 O12 C97 111.04(19) . . ?
C97 O12 K2 113.84(14) . . ?
C98 O13 K2 114.04(13) . . ?
C98 O13 C99 110.55(18) . . ?
C99 O13 K2 115.75(14) . . ?
C83 N9 K2 107.79(13) . . ?
C89 N9 K2 108.71(14) . . ?
C89 N9 C83 110.2(2) . . ?
C89 N9 C95 110.1(2) . . ?
C95 N9 K2 109.91(13) . . ?
C95 N9 C83 110.1(2) . . ?
C88 N10 K2 109.47(13) . . ?
C88 N10 C94 110.17(19) . . ?
C94 N10 K2 108.79(13) . . ?
C100 N10 K2 108.07(13) . . ?
C100 N10 C88 110.2(2) . . ?
C100 N10 C94 110.12(19) . . ?
N9 C83 H83A 108.8 . . ?
N9 C83 H83B 108.8 . . ?
N9 C83 C84 113.9(2) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
O8 C84 C83 108.2(2) . . ?
O8 C84 H84A 110.1 . . ?
O8 C84 H84B 110.1 . . ?
C83 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
O8 C85 H85A 109.9 . . ?
O8 C85 H85B 109.9 . . ?
O8 C85 C86 108.8(2) . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
O9 C86 C85 109.1(2) . . ?
O9 C86 H86A 109.9 . . ?
O9 C86 H86B 109.9 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
O9 C87 H87A 110.0 . . ?
O9 C87 H87B 110.0 . . ?
O9 C87 C88 108.46(19) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.0 . . ?
C88 C87 H87B 110.0 . . ?
N10 C88 C87 113.5(2) . . ?
N10 C88 H88A 108.9 . . ?
N10 C88 H88B 108.9 . . ?
C87 C88 H88A 108.9 . . ?
C87 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
N9 C89 H89A 108.8 . . ?
N9 C89 H89B 108.8 . . ?
N9 C89 C90 113.7(2) . . ?
H89A C89 H89B 107.7 . . ?
C90 C89 H89A 108.8 . . ?
C90 C89 H89B 108.8 . . ?
O10 C90 C89 108.9(2) . . ?
O10 C90 H90A 109.9 . . ?
O10 C90 H90B 109.9 . . ?
C89 C90 H90A 109.9 . . ?
C89 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
O10 C91 H91A 109.9 . . ?
O10 C91 H91B 109.9 . . ?
O10 C91 C92 108.9(2) . . ?
H91A C91 H91B 108.3 . . ?
C92 C91 H91A 109.9 . . ?
C92 C91 H91B 109.9 . . ?
O11 C92 C91 109.1(2) . . ?
O11 C92 H92A 109.9 . . ?
O11 C92 H92B 109.9 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
O11 C93 H93A 109.8 . . ?
O11 C93 H93B 109.8 . . ?
O11 C93 C94 109.25(19) . . ?
H93A C93 H93B 108.3 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
N10 C94 C93 113.39(19) . . ?
N10 C94 H94A 108.9 . . ?
N10 C94 H94B 108.9 . . ?
C93 C94 H94A 108.9 . . ?
C93 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
N9 C95 H95A 108.8 . . ?
N9 C95 H95B 108.8 . . ?
N9 C95 C96 113.9(2) . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 H95A 108.8 . . ?
C96 C95 H95B 108.8 . . ?
O12 C96 C95 109.0(2) . . ?
O12 C96 H96A 109.9 . . ?
O12 C96 H96B 109.9 . . ?
C95 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O12 C97 H97A 109.8 . . ?
O12 C97 H97B 109.8 . . ?
O12 C97 C98 109.4(2) . . ?
H97A C97 H97B 108.2 . . ?
C98 C97 H97A 109.8 . . ?
C98 C97 H97B 109.8 . . ?
O13 C98 C97 109.4(2) . . ?
O13 C98 H98A 109.8 . . ?
O13 C98 H98B 109.8 . . ?
C97 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
H98A C98 H98B 108.3 . . ?
O13 C99 H99A 109.7 . . ?
O13 C99 H99B 109.7 . . ?
O13 C99 C100 109.8(2) . . ?
H99A C99 H99B 108.2 . . ?
C100 C99 H99A 109.7 . . ?
C100 C99 H99B 109.7 . . ?
N10 C100 C99 113.8(2) . . ?
N10 C100 H10A 108.8 . . ?
N10 C100 H10B 108.8 . . ?
C99 C100 H10A 108.8 . . ?
C99 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
O1 K1 O3 103.50(5) . . ?
O1 K1 O6 132.82(5) . . ?
O1 K1 N4 60.71(5) . . ?
O1 K1 N5 119.86(5) . . ?
O2 K1 O1 60.21(4) . . ?
O2 K1 O3 143.47(5) . . ?
O2 K1 O6 94.82(5) . . ?
O2 K1 N4 120.35(5) . . ?
O2 K1 N5 60.01(5) . . ?
O3 K1 O6 116.89(5) . . ?
O3 K1 N4 60.33(5) . . ?
O3 K1 N5 120.52(5) . . ?
O4 K1 O1 131.68(5) . . ?
O4 K1 O2 104.63(5) . . ?
O4 K1 O3 59.86(4) . . ?
O4 K1 O5 127.72(5) . . ?
O4 K1 O6 91.19(5) . . ?
O4 K1 N4 119.99(5) . . ?
O4 K1 N5 61.01(5) . . ?
O5 K1 O1 96.02(5) . . ?
O5 K1 O2 119.20(5) . . ?
O5 K1 O3 93.54(5) . . ?
O5 K1 O6 59.86(5) . . ?
O5 K1 N4 60.38(6) . . ?
O5 K1 N5 117.94(5) . . ?
O6 K1 N4 119.75(6) . . ?
O6 K1 N5 58.62(5) . . ?
N4 K1 N5 178.31(6) . . ?
C32 O1 K1 118.08(14) . . ?
C32 O1 C33 112.14(17) . . ?
C33 O1 K1 112.73(13) . . ?
C34 O2 K1 115.26(12) . . ?
C35 O2 K1 111.97(12) . . ?
C35 O2 C34 110.90(17) . . ?
C38 O3 K1 114.47(13) . . ?
C38 O3 C39 111.81(18) . . ?
C39 O3 K1 114.61(12) . . ?
C40 O4 K1 114.48(12) . . ?
C41 O4 K1 117.27(13) . . ?
C41 O4 C40 112.40(17) . . ?
C44 O5 K1 116.92(15) . . ?
C45 O5 K1 114.82(15) . . ?
C45 O5 C44 111.1(2) . . ?
C46 O6 K1 111.04(15) . . ?
C47 O6 K1 112.95(14) . . ?
C47 O6 C46 111.3(2) . . ?
C31 N4 K1 107.51(13) . . ?
C31 N4 C37 110.0(2) . . ?
C31 N4 C43 111.9(2) . . ?
C37 N4 K1 109.33(13) . . ?
C43 N4 K1 108.85(15) . . ?
C43 N4 C37 109.22(19) . . ?
C36 N5 K1 108.85(13) . . ?
C36 N5 C42 109.9(2) . . ?
C36 N5 C48 110.08(19) . . ?
C42 N5 K1 105.05(13) . . ?
C42 N5 C48 110.84(18) . . ?
C48 N5 K1 112.01(14) . . ?
N4 C31 H31A 108.7 . . ?
N4 C31 H31B 108.7 . . ?
N4 C31 C32 114.2(2) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
O1 C32 C31 109.5(2) . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O1 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
O1 C33 C34 109.09(19) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O2 C34 C33 108.85(18) . . ?
O2 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O2 C35 H35A 110.1 . . ?
O2 C35 H35B 110.1 . . ?
O2 C35 C36 108.1(2) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
N5 C36 C35 113.66(19) . . ?
N5 C36 H36A 108.8 . . ?
N5 C36 H36B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N4 C37 H37A 108.8 . . ?
N4 C37 H37B 108.8 . . ?
N4 C37 C38 113.74(19) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
O3 C38 C37 108.2(2) . . ?
O3 C38 H38A 110.1 . . ?
O3 C38 H38B 110.1 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O3 C39 H39A 110.2 . . ?
O3 C39 H39B 110.2 . . ?
O3 C39 C40 107.54(19) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
O4 C40 C39 108.30(19) . . ?
O4 C40 H40A 110.0 . . ?
O4 C40 H40B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O4 C41 H41A 109.9 . . ?
O4 C41 H41B 109.9 . . ?
O4 C41 C42 108.77(18) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
N5 C42 C41 114.04(19) . . ?
N5 C42 H42A 108.7 . . ?
N5 C42 H42B 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
N4 C43 H43A 108.8 . . ?
N4 C43 H43B 108.8 . . ?
N4 C43 C44 113.7(2) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
O5 C44 C43 109.1(2) . . ?
O5 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O5 C45 H45A 109.7 . . ?
O5 C45 H45B 109.7 . . ?
O5 C45 C46 109.7(2) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
O6 C46 C45 109.0(2) . . ?
O6 C46 H46A 109.9 . . ?
O6 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
O6 C47 H47A 109.9 . . ?
O6 C47 H47B 109.9 . . ?
O6 C47 C48 108.7(2) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
N5 C48 C47 112.5(2) . . ?
N5 C48 H48A 109.1 . . ?
N5 C48 H48B 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C52 O7 C49 92.8(6) . . ?
O7 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 O7 108.8(7) . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C49 C50 C51 104.3(7) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C50 C51 H51A 112.5 . . ?
C50 C51 H51B 112.5 . . ?
H51A C51 H51B 110.0 . . ?
C52 C51 C50 96.3(6) . . ?
C52 C51 H51A 112.5 . . ?
C52 C51 H51B 112.5 . . ?
O7 C52 C51 119.2(7) . . ?
O7 C52 H52A 107.5 . . ?
O7 C52 H52B 107.5 . . ?
C51 C52 H52A 107.5 . . ?
C51 C52 H52B 107.5 . . ?
H52A C52 H52B 107.0 . . ?

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 N7 C65 N8 13.55(18) . . . . ?
Sc2 N7 C65 C66 -162.5(2) . . . . ?
Sc2 N7 C67 C68 -6.8(4) . . . . ?
Sc2 N7 C67 C69 -127.4(2) . . . . ?
Sc2 N8 C65 N7 -13.62(18) . . . . ?
Sc2 N8 C65 C66 162.4(2) . . . . ?
Sc2 N8 C70 C71 0.9(4) . . . . ?
Sc2 N8 C70 C72 122.5(3) . . . . ?
Sc2 C73 C74 C75 66.08(14) . . . . ?
Sc2 C73 C74 C79 -116.9(2) . . . . ?
Sc2 C73 C77 C76 -65.66(14) . . . . ?
Sc2 C73 C77 C82 116.2(2) . . . . ?
Sc2 C74 C75 C76 65.25(14) . . . . ?
Sc2 C74 C75 C80 -119.2(2) . . . . ?
Sc2 C75 C76 C77 67.88(14) . . . . ?
Sc2 C75 C76 C81 -113.8(2) . . . . ?
Sc2 C76 C77 C73 66.75(14) . . . . ?
Sc2 C76 C77 C82 -115.1(2) . . . . ?
N6 C53 C54 C55 175.9(2) . . . . ?
N6 C53 C54 C59A -2.8(3) . . . . ?
N6 C53 C54 C59B -11.9(10) . . . . ?
N6 C53 C58 C57 -175.81(19) . . . . ?
N6 C53 C58 C62 0.9(3) . . . . ?
C53 C54 C55 C56 0.7(4) . . . . ?
C53 C54 C59A C60A 122.5(3) . . . . ?
C53 C54 C59A C61A -106.9(3) . . . . ?
C53 C54 C59B C60B 123.1(13) . . . . ?
C53 C54 C59B C61B -130.8(13) . . . . ?
C53 C58 C62 C63 -87.5(3) . . . . ?
C53 C58 C62 C64 146.3(2) . . . . ?
C54 C53 C58 C57 2.8(3) . . . . ?
C54 C53 C58 C62 179.5(2) . . . . ?
C54 C55 C56 C57 1.3(4) . . . . ?
C55 C54 C59A C60A -56.2(4) . . . . ?
C55 C54 C59A C61A 74.4(4) . . . . ?
C55 C54 C59B C60B -63.8(15) . . . . ?
C55 C54 C59B C61B 42.3(16) . . . . ?
C55 C56 C57 C58 -1.2(4) . . . . ?
C56 C57 C58 C53 -0.9(3) . . . . ?
C56 C57 C58 C62 -177.6(2) . . . . ?
C57 C58 C62 C63 89.1(3) . . . . ?
C57 C58 C62 C64 -37.0(3) . . . . ?
C58 C53 C54 C55 -2.7(3) . . . . ?
C58 C53 C54 C59A 178.6(2) . . . . ?
C58 C53 C54 C59B 169.5(10) . . . . ?
C65 N7 C67 C68 -167.3(2) . . . . ?
C65 N7 C67 C69 72.1(3) . . . . ?
C65 N8 C70 C71 163.3(2) . . . . ?
C65 N8 C70 C72 -75.1(3) . . . . ?
C67 N7 C65 N8 -177.40(18) . . . . ?
C67 N7 C65 C66 6.6(3) . . . . ?
C70 N8 C65 N7 176.14(19) . . . . ?
C70 N8 C65 C66 -7.8(3) . . . . ?
C73 C74 C75 Sc2 -66.28(14) . . . . ?
C73 C74 C75 C76 -1.0(2) . . . . ?
C73 C74 C75 C80 174.55(19) . . . . ?
C74 C73 C77 Sc2 66.31(14) . . . . ?
C74 C73 C77 C76 0.6(2) . . . . ?
C74 C73 C77 C82 -177.5(2) . . . . ?
C74 C75 C76 Sc2 -66.45(14) . . . . ?
C74 C75 C76 C77 1.4(2) . . . . ?
C74 C75 C76 C81 179.7(2) . . . . ?
C75 C76 C77 Sc2 -68.03(14) . . . . ?
C75 C76 C77 C73 -1.3(2) . . . . ?
C75 C76 C77 C82 176.88(19) . . . . ?
C77 C73 C74 Sc2 -65.84(14) . . . . ?
C77 C73 C74 C75 0.2(2) . . . . ?
C77 C73 C74 C79 177.2(2) . . . . ?
C78 C73 C74 Sc2 120.8(2) . . . . ?
C78 C73 C74 C75 -173.1(2) . . . . ?
C78 C73 C74 C79 3.9(4) . . . . ?
C78 C73 C77 Sc2 -120.3(2) . . . . ?
C78 C73 C77 C76 174.0(2) . . . . ?
C78 C73 C77 C82 -4.1(3) . . . . ?
C79 C74 C75 Sc2 116.6(2) . . . . ?
C79 C74 C75 C76 -178.16(19) . . . . ?
C79 C74 C75 C80 -2.6(3) . . . . ?
C80 C75 C76 Sc2 118.2(2) . . . . ?
C80 C75 C76 C77 -173.9(2) . . . . ?
C80 C75 C76 C81 4.4(4) . . . . ?
C81 C76 C77 Sc2 113.6(2) . . . . ?
C81 C76 C77 C73 -179.64(19) . . . . ?
C81 C76 C77 C82 -1.5(3) . . . . ?
C59A C54 C55 C56 179.3(3) . . . . ?
C59B C54 C55 C56 -173.7(7) . . . . ?
Sc1 N2 C13 N3 -12.94(19) . . . . ?
Sc1 N2 C13 C14 166.3(2) . . . . ?
Sc1 N2 C15 C16 59.1(3) . . . . ?
Sc1 N2 C15 C17 -62.0(3) . . . . ?
Sc1 N3 C13 N2 12.75(19) . . . . ?
Sc1 N3 C13 C14 -166.5(2) . . . . ?
Sc1 N3 C18 C19 -1.1(4) . . . . ?
Sc1 N3 C18 C20 -123.9(3) . . . . ?
Sc1 C21 C22 C23 66.98(14) . . . . ?
Sc1 C21 C22 C27 -116.0(2) . . . . ?
Sc1 C21 C25 C24 -66.71(14) . . . . ?
Sc1 C21 C25 C30 113.8(2) . . . . ?
Sc1 C22 C23 C24 65.89(13) . . . . ?
Sc1 C22 C23 C28 -117.03(19) . . . . ?
Sc1 C23 C24 C25 66.44(14) . . . . ?
Sc1 C23 C24 C29 -118.6(2) . . . . ?
Sc1 C24 C25 C21 66.48(14) . . . . ?
Sc1 C24 C25 C30 -114.1(2) . . . . ?
N1 C1 C2 C3 178.15(19) . . . . ?
N1 C1 C2 C7 -1.7(3) . . . . ?
N1 C1 C6 C5 -178.0(2) . . . . ?
N1 C1 C6 C10 1.8(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C7 C8 -116.2(2) . . . . ?
C1 C2 C7 C9 119.6(2) . . . . ?
C1 C6 C10 C11 77.9(2) . . . . ?
C1 C6 C10 C12 -157.6(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
C2 C1 C6 C10 -178.69(18) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C2 C7 C8 63.9(3) . . . . ?
C3 C2 C7 C9 -60.3(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C10 179.3(2) . . . . ?
C5 C6 C10 C11 -102.4(2) . . . . ?
C5 C6 C10 C12 22.1(3) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C1 C2 C7 178.74(19) . . . . ?
C7 C2 C3 C4 -179.5(2) . . . . ?
C13 N2 C15 C16 -164.3(2) . . . . ?
C13 N2 C15 C17 74.6(3) . . . . ?
C13 N3 C18 C19 -159.2(2) . . . . ?
C13 N3 C18 C20 78.0(3) . . . . ?
C15 N2 C13 N3 -165.29(19) . . . . ?
C15 N2 C13 C14 14.0(3) . . . . ?
C18 N3 C13 N2 -179.35(19) . . . . ?
C18 N3 C13 C14 1.4(3) . . . . ?
C21 C22 C23 Sc1 -66.38(14) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C21 C22 C23 C28 176.58(19) . . . . ?
C22 C21 C25 Sc1 66.84(14) . . . . ?
C22 C21 C25 C24 0.1(2) . . . . ?
C22 C21 C25 C30 -179.33(19) . . . . ?
C22 C23 C24 Sc1 -65.87(14) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C22 C23 C24 C29 175.55(19) . . . . ?
C23 C24 C25 Sc1 -66.90(13) . . . . ?
C23 C24 C25 C21 -0.4(2) . . . . ?
C23 C24 C25 C30 179.04(18) . . . . ?
C25 C21 C22 Sc1 -66.75(14) . . . . ?
C25 C21 C22 C23 0.2(2) . . . . ?
C25 C21 C22 C27 177.22(19) . . . . ?
C26 C21 C22 Sc1 118.2(2) . . . . ?
C26 C21 C22 C23 -174.84(19) . . . . ?
C26 C21 C22 C27 2.2(3) . . . . ?
C26 C21 C25 Sc1 -118.1(2) . . . . ?
C26 C21 C25 C24 175.17(19) . . . . ?
C26 C21 C25 C30 -4.3(3) . . . . ?
C27 C22 C23 Sc1 116.50(19) . . . . ?
C27 C22 C23 C24 -177.61(19) . . . . ?
C27 C22 C23 C28 -0.5(3) . . . . ?
C28 C23 C24 Sc1 117.2(2) . . . . ?
C28 C23 C24 C25 -176.38(19) . . . . ?
C28 C23 C24 C29 -1.4(3) . . . . ?
C29 C24 C25 Sc1 118.1(2) . . . . ?
C29 C24 C25 C21 -175.44(19) . . . . ?
C29 C24 C25 C30 4.0(3) . . . . ?
K2 O8 C84 C83 54.5(2) . . . . ?
K2 O8 C85 C86 -44.2(3) . . . . ?
K2 O9 C86 C85 -54.6(2) . . . . ?
K2 O9 C87 C88 52.1(3) . . . . ?
K2 O10 C90 C89 55.4(2) . . . . ?
K2 O10 C91 C92 -47.9(2) . . . . ?
K2 O11 C92 C91 -52.2(2) . . . . ?
K2 O11 C93 C94 53.8(2) . . . . ?
K2 O12 C96 C95 57.1(3) . . . . ?
K2 O12 C97 C98 -46.5(3) . . . . ?
K2 O13 C98 C97 -51.9(2) . . . . ?
K2 O13 C99 C100 52.1(2) . . . . ?
K2 N9 C83 C84 41.3(3) . . . . ?
K2 N9 C89 C90 42.6(3) . . . . ?
K2 N9 C95 C96 38.8(3) . . . . ?
K2 N10 C88 C87 42.5(3) . . . . ?
K2 N10 C94 C93 43.4(2) . . . . ?
K2 N10 C100 C99 43.6(2) . . . . ?
O8 C85 C86 O9 67.0(3) . . . . ?
O9 C87 C88 N10 -64.0(3) . . . . ?
O10 C91 C92 O11 67.8(3) . . . . ?
O11 C93 C94 N10 -67.4(3) . . . . ?
O12 C97 C98 O13 66.5(3) . . . . ?
O13 C99 C100 N10 -66.6(3) . . . . ?
N9 C83 C84 O8 -64.7(3) . . . . ?
N9 C89 C90 O10 -67.9(3) . . . . ?
N9 C95 C96 O12 -65.4(3) . . . . ?
C83 N9 C89 C90 160.6(2) . . . . ?
C83 N9 C95 C96 -79.8(3) . . . . ?
C84 O8 C85 C86 175.5(2) . . . . ?
C85 O8 C84 C83 -166.6(2) . . . . ?
C86 O9 C87 C88 -178.7(2) . . . . ?
C87 O9 C86 C85 172.3(2) . . . . ?
C88 N10 C94 C93 -76.6(2) . . . . ?
C88 N10 C100 C99 163.2(2) . . . . ?
C89 N9 C83 C84 -77.2(3) . . . . ?
C89 N9 C95 C96 158.5(2) . . . . ?
C90 O10 C91 C92 178.2(2) . . . . ?
C91 O10 C90 C89 -171.3(2) . . . . ?
C92 O11 C93 C94 -174.77(19) . . . . ?
C93 O11 C92 C91 175.49(19) . . . . ?
C94 N10 C88 C87 162.1(2) . . . . ?
C94 N10 C100 C99 -75.1(2) . . . . ?
C95 N9 C83 C84 161.2(2) . . . . ?
C95 N9 C89 C90 -77.8(3) . . . . ?
C96 O12 C97 C98 -179.2(2) . . . . ?
C97 O12 C96 C95 -171.2(2) . . . . ?
C98 O13 C99 C100 -176.3(2) . . . . ?
C99 O13 C98 C97 175.6(2) . . . . ?
C100 N10 C88 C87 -76.2(3) . . . . ?
C100 N10 C94 C93 161.7(2) . . . . ?
K1 O1 C32 C31 -46.6(3) . . . . ?
K1 O1 C33 C34 53.9(2) . . . . ?
K1 O2 C34 C33 44.9(2) . . . . ?
K1 O2 C35 C36 -64.8(2) . . . . ?
K1 O3 C38 C37 -58.8(2) . . . . ?
K1 O3 C39 C40 48.7(2) . . . . ?
K1 O4 C40 C39 52.5(2) . . . . ?
K1 O4 C41 C42 -51.0(2) . . . . ?
K1 O5 C44 C43 -52.1(3) . . . . ?
K1 O5 C45 C46 51.5(2) . . . . ?
K1 O6 C46 C45 49.7(2) . . . . ?
K1 O6 C47 C48 -60.5(2) . . . . ?
K1 N4 C31 C32 -47.2(2) . . . . ?
K1 N4 C37 C38 -38.3(2) . . . . ?
K1 N4 C43 C44 -43.2(2) . . . . ?
K1 N5 C36 C35 -34.0(2) . . . . ?
K1 N5 C42 C41 -47.8(2) . . . . ?
K1 N5 C48 C47 -37.9(2) . . . . ?
O1 C33 C34 O2 -66.5(2) . . . . ?
O2 C35 C36 N5 67.9(3) . . . . ?
O3 C39 C40 O4 -67.3(2) . . . . ?
O4 C41 C42 N5 69.5(3) . . . . ?
O5 C45 C46 O6 -69.5(3) . . . . ?
O6 C47 C48 N5 67.5(3) . . . . ?
N4 C31 C32 O1 65.2(3) . . . . ?
N4 C37 C38 O3 66.6(3) . . . . ?
N4 C43 C44 O5 65.4(3) . . . . ?
C31 N4 C37 C38 79.5(3) . . . . ?
C31 N4 C43 C44 -161.9(2) . . . . ?
C32 O1 C33 C34 -169.9(2) . . . . ?
C33 O1 C32 C31 179.8(2) . . . . ?
C34 O2 C35 C36 164.95(19) . . . . ?
C35 O2 C34 C33 173.47(19) . . . . ?
C36 N5 C42 C41 -164.76(19) . . . . ?
C36 N5 C48 C47 83.3(3) . . . . ?
C37 N4 C31 C32 -166.1(2) . . . . ?
C37 N4 C43 C44 76.1(3) . . . . ?
C38 O3 C39 C40 -178.94(18) . . . . ?
C39 O3 C38 C37 168.73(19) . . . . ?
C40 O4 C41 C42 173.27(19) . . . . ?
C41 O4 C40 C39 -170.39(18) . . . . ?
C42 N5 C36 C35 80.6(3) . . . . ?
C42 N5 C48 C47 -154.9(2) . . . . ?
C43 N4 C31 C32 72.3(3) . . . . ?
C43 N4 C37 C38 -157.3(2) . . . . ?
C44 O5 C45 C46 -173.0(2) . . . . ?
C45 O5 C44 C43 173.5(2) . . . . ?
C46 O6 C47 C48 173.8(2) . . . . ?
C47 O6 C46 C45 176.5(2) . . . . ?
C48 N5 C36 C35 -157.1(2) . . . . ?
C48 N5 C42 C41 73.4(2) . . . . ?
O7 C49 C50 C51 -40.8(10) . . . . ?
C49 O7 C52 C51 -31.2(12) . . . . ?
C49 C50 C51 C52 18.2(11) . . . . ?
C50 C51 C52 O7 9.4(13) . . . . ?
C52 O7 C49 C50 41.8(9) . . . . ?

_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 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.678
