# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_5574
_database_code_depnum_ccdc_archive 'CCDC 2155848'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_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         'C32 H50 K Lu N2 O'
_chemical_formula_sum            'C32 H50 K Lu N2 O'
_chemical_formula_weight         692.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Lu 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'
Lu Lu -0.4720 5.8584 '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'

_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                   13.6874(2)
_cell_length_b                   17.4996(3)
_cell_length_c                   15.2388(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.245(2)
_cell_angle_gamma                90
_cell_volume                     3591.86(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29300
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      30.1640
_cell_measurement_theta_min      2.3450
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68085
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -10.00  15.00   0.50    7.50    --   -1.70 -82.00  60.00   50
  2  ω    -11.00  32.00   0.50    7.50    --   -1.70  24.00 -45.75   86
  3  ω    -23.00  27.00   0.50    7.50    --   -1.70 -77.00-150.00  100
  4  ω     -2.00  31.00   0.50    7.50    --   -1.70 -82.00  30.00   66
  5  ω    -46.00  28.00   0.50    7.50    --   -1.70 -77.00 -60.00  148
  6  ω    -33.00  31.00   0.50    7.50    --   -1.70 -82.00 120.00  128
  7  ω    -36.00  -4.00   0.50    7.50    --   -1.70 -77.00   0.00   64
  8  ω    -88.00 -44.00   0.50    7.50    --    1.90 -57.00  90.00   88
  9  ω     13.00  91.00   0.50    7.50    --    1.90  57.00 -60.00  156
 10  ω     43.00  74.00   0.50    7.50    --    1.90  37.00 120.00   62
 11  ω     -8.00  62.00   0.50    7.50    --    1.90  57.00  60.00  140
 12  ω    -38.00   0.00   0.50    7.50    --    1.90 -57.00  90.00   76
 13  ω    -58.00 -32.00   0.50    7.50    --    1.90   0.00 150.00   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      0.0119574000
_diffrn_orient_matrix_UB_12      -0.0275660000
_diffrn_orient_matrix_UB_13      0.0343211000
_diffrn_orient_matrix_UB_21      -0.0512463000
_diffrn_orient_matrix_UB_22      -0.0054695000
_diffrn_orient_matrix_UB_23      0.0004786000
_diffrn_orient_matrix_UB_31      -0.0017597000
_diffrn_orient_matrix_UB_32      -0.0292133000
_diffrn_orient_matrix_UB_33      -0.0325493000
_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                7397
_reflns_number_total             8221
_reflns_odcompleteness_completeness 99.87
_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.
 
 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+3.8165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0513
_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:
 C13(H13), C16(H16), C1(H1), C3(H3), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C30(H30a,H30b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C6(H6), C9(H9)
2.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C27(H27a,H27b,H27c), C15(H15a,H15b,H15c), C28(H28a,H28b,
 H28c), C24(H24a,H24b,H24c), C32(H32a,H32b,H32c), C26(H26a,H26b,H26c), C25(H25a,
 H25b,H25c), C12(H12a,H12b,H12c), C18(H18a,H18b,H18c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.75775(2) 0.32815(2) 0.47461(2) 0.01682(3) Uani 1 1 d . . . . .
K1 K 0.91910(4) 0.27623(3) 0.82666(4) 0.03509(14) Uani 1 1 d . . . . .
O1 O 0.83887(15) 0.38535(11) 0.92362(13) 0.0362(4) Uani 1 1 d . . . . .
N1 N 0.79103(15) 0.45354(11) 0.43372(13) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.86718(15) 0.35538(12) 0.37795(14) 0.0249(4) Uani 1 1 d . . . . .
C13 C 0.7811(2) 0.53436(15) 0.45494(19) 0.0330(6) Uani 1 1 d . . . . .
H13 H 0.847718 0.556237 0.471454 0.040 Uiso 1 1 calc R U . . .
C7 C 0.70333(19) 0.17893(18) 0.76898(18) 0.0363(7) Uani 1 1 d . . . . .
H7 H 0.662940 0.166293 0.809853 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7624(2) 0.12374(17) 0.73989(18) 0.0358(6) Uani 1 1 d . . . . .
H8 H 0.763004 0.074206 0.762092 0.043 Uiso 1 1 calc R U . . .
C6 C 0.70431(17) 0.25391(17) 0.73690(16) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.666080 0.291088 0.758368 0.036 Uiso 1 1 calc R U . . .
C20 C 0.56586(16) 0.30295(14) 0.46927(15) 0.0215(5) Uani 1 1 d . . . . .
C19 C 0.60785(16) 0.23030(14) 0.45811(16) 0.0231(5) Uani 1 1 d . . . . .
C16 C 0.9429(2) 0.32257(17) 0.33237(19) 0.0345(6) Uani 1 1 d . . . . .
H16 H 1.003307 0.353443 0.347220 0.041 Uiso 1 1 calc R U . . .
C9 C 0.82134(19) 0.14280(16) 0.67679(17) 0.0304(5) Uani 1 1 d . . . . .
H9 H 0.862451 0.105852 0.658791 0.037 Uiso 1 1 calc R U . . .
C21 C 0.57140(17) 0.34740(14) 0.39225(16) 0.0249(5) Uani 1 1 d . . . . .
C11 C 0.86205(17) 0.43073(15) 0.39024(16) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.87387(17) 0.23891(14) 0.56918(16) 0.0239(5) Uani 1 1 d . . . . .
H1 H 0.907493 0.199422 0.539973 0.029 Uiso 1 1 calc R U . . .
C3 C 0.86979(17) 0.37023(15) 0.62111(16) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.895404 0.422552 0.628883 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7245(3) 0.57991(17) 0.3762(2) 0.0453(7) Uani 1 1 d . . . . .
H14A H 0.753729 0.570907 0.324370 0.068 Uiso 1 1 calc R U . . .
H14B H 0.728110 0.633410 0.390410 0.068 Uiso 1 1 calc R U . . .
H14C H 0.656341 0.564002 0.364585 0.068 Uiso 1 1 calc R U . . .
C27 C 0.51850(18) 0.32821(17) 0.54653(18) 0.0328(6) Uani 1 1 d . . . . .
H27A H 0.537601 0.293992 0.595843 0.049 Uiso 1 1 calc R U . . .
H27B H 0.447580 0.327679 0.528969 0.049 Uiso 1 1 calc R U . . .
H27C H 0.540164 0.379031 0.563981 0.049 Uiso 1 1 calc R U . . .
C22 C 0.61766(17) 0.30233(16) 0.33363(16) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.92182(17) 0.31414(15) 0.58655(16) 0.0260(5) Uani 1 1 d . . . . .
H2 H 0.985858 0.325054 0.568942 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7288(2) 0.54075(18) 0.5346(2) 0.0426(7) Uani 1 1 d . . . . .
H15A H 0.665471 0.515714 0.521273 0.064 Uiso 1 1 calc R U . . .
H15B H 0.719276 0.593674 0.547375 0.064 Uiso 1 1 calc R U . . .
H15C H 0.768561 0.516906 0.585477 0.064 Uiso 1 1 calc R U . . .
C10 C 0.81968(16) 0.21605(14) 0.64038(15) 0.0241(5) Uani 1 1 d . . . . .
C23 C 0.64050(17) 0.23016(15) 0.37457(17) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.6069(2) 0.16283(15) 0.51933(19) 0.0344(6) Uani 1 1 d . . . . .
H28A H 0.660877 0.129225 0.513713 0.052 Uiso 1 1 calc R U . . .
H28B H 0.545182 0.135875 0.503463 0.052 Uiso 1 1 calc R U . . .
H28C H 0.613998 0.180377 0.579816 0.052 Uiso 1 1 calc R U . . .
C5 C 0.76191(16) 0.27385(15) 0.67300(15) 0.0240(5) Uani 1 1 d . . . . .
C4 C 0.76967(17) 0.35108(15) 0.63723(15) 0.0240(5) Uani 1 1 d . . . . .
C24 C 0.6842(2) 0.16320(18) 0.3334(2) 0.0476(8) Uani 1 1 d . . . . .
H24A H 0.728413 0.181284 0.295654 0.071 Uiso 1 1 calc R U . . .
H24B H 0.631858 0.133909 0.298666 0.071 Uiso 1 1 calc R U . . .
H24C H 0.720243 0.131629 0.379668 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7550(3) 0.2911(2) 0.9968(2) 0.0543(9) Uani 1 1 d . . . . .
H32A H 0.725304 0.269588 0.940338 0.081 Uiso 1 1 calc R U . . .
H32B H 0.710967 0.284527 1.038686 0.081 Uiso 1 1 calc R U . . .
H32C H 0.816700 0.265604 1.018470 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5271(2) 0.42579(16) 0.3730(2) 0.0395(7) Uani 1 1 d . . . . .
H26A H 0.531906 0.453831 0.427777 0.059 Uiso 1 1 calc R U . . .
H26B H 0.458578 0.421011 0.345623 0.059 Uiso 1 1 calc R U . . .
H26C H 0.562584 0.452452 0.333455 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6327(2) 0.3267(2) 0.24238(18) 0.0442(8) Uani 1 1 d . . . . .
H25A H 0.669294 0.373725 0.246827 0.066 Uiso 1 1 calc R U . . .
H25B H 0.569309 0.333935 0.204677 0.066 Uiso 1 1 calc R U . . .
H25C H 0.669078 0.287888 0.217351 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9356(2) 0.48586(19) 0.3607(2) 0.0489(8) Uani 1 1 d . . . . .
H12A H 0.909147 0.536774 0.358672 0.073 Uiso 1 1 calc R U . . .
H12B H 0.946979 0.471606 0.302550 0.073 Uiso 1 1 calc R U . . .
H12C H 0.997104 0.484059 0.402294 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9106(3) 0.3229(3) 0.2321(2) 0.0649(11) Uani 1 1 d . . . . .
H18A H 0.855828 0.288479 0.215794 0.097 Uiso 1 1 calc R U . . .
H18B H 0.964951 0.306931 0.204395 0.097 Uiso 1 1 calc R U . . .
H18C H 0.890622 0.373622 0.212559 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7735(3) 0.3732(2) 0.9857(3) 0.0614(10) Uani 1 1 d . . . . .
H31A H 0.711021 0.399035 0.964743 0.074 Uiso 1 1 calc R U . . .
H31B H 0.802577 0.395033 1.042927 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9666(3) 0.2425(2) 0.3653(3) 0.0592(10) Uani 1 1 d . . . . .
H17A H 0.993176 0.243622 0.427988 0.089 Uiso 1 1 calc R U . . .
H17B H 1.014537 0.220433 0.333843 0.089 Uiso 1 1 calc R U . . .
H17C H 0.907103 0.212229 0.355115 0.089 Uiso 1 1 calc R U . . .
C29 C 0.9248(3) 0.4750(2) 0.8461(2) 0.0468(8) Uani 1 1 d . . . . .
C30 C 0.8620(3) 0.46457(18) 0.9148(2) 0.0506(8) Uani 1 1 d . . . . .
H30A H 0.896634 0.483876 0.971536 0.061 Uiso 1 1 calc R U . . .
H30B H 0.801013 0.493470 0.898341 0.061 Uiso 1 1 calc R U . . .
H29A H 0.901(3) 0.455(2) 0.790(3) 0.058(11) Uiso 1 1 d . . . . .
H29B H 0.987(3) 0.449(2) 0.865(3) 0.060(11) Uiso 1 1 d . . . . .
H29C H 0.936(2) 0.530(2) 0.838(2) 0.048(9) Uiso 1 1 d . . . . .
H4 H 0.734(2) 0.3920(19) 0.661(2) 0.044(9) 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
Lu1 N1 2.348(2) . ?
Lu1 N2 2.3293(19) . ?
Lu1 C20 2.650(2) . ?
Lu1 C19 2.650(2) . ?
Lu1 C21 2.656(2) . ?
Lu1 C11 2.751(2) . ?
Lu1 C1 2.495(2) . ?
Lu1 C3 2.581(2) . ?
Lu1 C22 2.652(2) . ?
Lu1 C2 2.579(2) . ?
Lu1 C23 2.640(2) . ?
Lu1 C4 2.487(2) . ?
K1 O1 2.7592(19) . ?
K1 C7 3.387(3) . ?
K1 C6 3.039(2) . ?
K1 C20 3.021(2) 4_666 ?
K1 C19 2.976(2) 4_666 ?
K1 C9 3.372(3) . ?
K1 C21 3.047(2) 4_666 ?
K1 C22 3.031(2) 4_666 ?
K1 C10 3.106(2) . ?
K1 C23 2.990(2) 4_666 ?
K1 C5 2.885(2) . ?
K1 C4 3.483(2) . ?
O1 C31 1.429(4) . ?
O1 C30 1.434(4) . ?
N1 C13 1.463(3) . ?
N1 C11 1.331(3) . ?
N2 C16 1.464(3) . ?
N2 C11 1.335(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.530(4) . ?
C13 C15 1.519(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C7 C6 1.401(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.401(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.402(3) . ?
C20 C19 1.418(3) . ?
C20 C21 1.421(3) . ?
C20 C27 1.508(3) . ?
C19 C23 1.422(3) . ?
C19 C28 1.506(3) . ?
C16 H16 0.9800 . ?
C16 C18 1.513(4) . ?
C16 C17 1.505(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(4) . ?
C21 C22 1.422(4) . ?
C21 C26 1.507(4) . ?
C11 C12 1.519(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.474(3) . ?
C1 C10 1.474(3) . ?
C3 H3 0.9800 . ?
C3 C2 1.372(4) . ?
C3 C4 1.473(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 C23 1.419(4) . ?
C22 C25 1.503(4) . ?
C2 H2 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 C5 1.427(4) . ?
C23 C24 1.502(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C5 C4 1.468(4) . ?
C4 H4 0.97(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.475(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C29 C30 1.480(5) . ?
C29 H29A 0.93(4) . ?
C29 H29B 0.97(4) . ?
C29 H29C 0.99(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu1 C20 112.67(7) . . ?
N1 Lu1 C19 139.67(7) . . ?
N1 Lu1 C21 88.36(7) . . ?
N1 Lu1 C11 28.91(7) . . ?
N1 Lu1 C1 127.19(7) . . ?
N1 Lu1 C3 81.34(7) . . ?
N1 Lu1 C22 95.20(8) . . ?
N1 Lu1 C2 94.43(7) . . ?
N1 Lu1 C23 125.48(8) . . ?
N1 Lu1 C4 97.60(8) . . ?
N2 Lu1 N1 57.58(7) . . ?
N2 Lu1 C20 139.45(7) . . ?
N2 Lu1 C19 130.27(8) . . ?
N2 Lu1 C21 110.28(7) . . ?
N2 Lu1 C11 28.99(8) . . ?
N2 Lu1 C1 94.48(8) . . ?
N2 Lu1 C3 97.97(7) . . ?
N2 Lu1 C22 88.63(7) . . ?
N2 Lu1 C2 81.69(7) . . ?
N2 Lu1 C23 99.26(8) . . ?
N2 Lu1 C4 131.42(7) . . ?
C20 Lu1 C21 31.07(7) . . ?
C20 Lu1 C11 133.48(7) . . ?
C20 Lu1 C22 51.45(7) . . ?
C19 Lu1 C20 31.03(7) . . ?
C19 Lu1 C21 51.31(7) . . ?
C19 Lu1 C11 146.59(7) . . ?
C19 Lu1 C22 51.45(7) . . ?
C21 Lu1 C11 103.35(7) . . ?
C1 Lu1 C20 116.08(7) . . ?
C1 Lu1 C19 93.06(7) . . ?
C1 Lu1 C21 144.26(7) . . ?
C1 Lu1 C11 110.37(7) . . ?
C1 Lu1 C3 57.29(8) . . ?
C1 Lu1 C22 130.98(8) . . ?
C1 Lu1 C2 33.72(8) . . ?
C1 Lu1 C23 100.74(8) . . ?
C3 Lu1 C20 120.48(7) . . ?
C3 Lu1 C19 126.69(7) . . ?
C3 Lu1 C21 138.20(8) . . ?
C3 Lu1 C11 86.57(7) . . ?
C3 Lu1 C22 169.21(8) . . ?
C3 Lu1 C23 153.07(8) . . ?
C22 Lu1 C21 31.08(8) . . ?
C22 Lu1 C11 95.34(7) . . ?
C2 Lu1 C20 138.26(7) . . ?
C2 Lu1 C19 124.74(7) . . ?
C2 Lu1 C21 167.07(8) . . ?
C2 Lu1 C11 84.72(7) . . ?
C2 Lu1 C3 30.84(8) . . ?
C2 Lu1 C22 159.87(8) . . ?
C2 Lu1 C23 133.52(8) . . ?
C23 Lu1 C20 51.45(7) . . ?
C23 Lu1 C19 31.19(8) . . ?
C23 Lu1 C21 51.35(8) . . ?
C23 Lu1 C11 117.81(8) . . ?
C23 Lu1 C22 31.10(8) . . ?
C4 Lu1 C20 86.93(7) . . ?
C4 Lu1 C19 96.39(8) . . ?
C4 Lu1 C21 109.74(8) . . ?
C4 Lu1 C11 114.39(8) . . ?
C4 Lu1 C1 66.63(8) . . ?
C4 Lu1 C3 33.74(7) . . ?
C4 Lu1 C22 138.13(8) . . ?
C4 Lu1 C2 57.40(8) . . ?
C4 Lu1 C23 127.27(8) . . ?
O1 K1 C7 94.31(7) . . ?
O1 K1 C6 83.37(7) . . ?
O1 K1 C20 102.08(6) . 4_666 ?
O1 K1 C19 92.67(6) . 4_666 ?
O1 K1 C9 133.96(7) . . ?
O1 K1 C21 129.05(6) . 4_666 ?
O1 K1 C22 137.31(6) . 4_666 ?
O1 K1 C10 124.94(6) . . ?
O1 K1 C23 112.19(7) . 4_666 ?
O1 K1 C5 97.71(7) . . ?
O1 K1 C4 87.28(6) . . ?
C7 K1 C4 67.52(6) . . ?
C6 K1 C7 24.43(7) . . ?
C6 K1 C9 51.00(7) . . ?
C6 K1 C21 127.37(7) . 4_666 ?
C6 K1 C10 46.65(7) . . ?
C6 K1 C4 45.32(6) . . ?
C20 K1 C7 113.18(7) 4_666 . ?
C20 K1 C6 136.98(7) 4_666 . ?
C20 K1 C9 107.62(7) 4_666 . ?
C20 K1 C21 27.09(6) 4_666 4_666 ?
C20 K1 C22 44.71(6) 4_666 4_666 ?
C20 K1 C10 129.00(7) 4_666 . ?
C20 K1 C4 170.43(6) 4_666 . ?
C19 K1 C7 140.16(7) 4_666 . ?
C19 K1 C6 162.24(7) 4_666 . ?
C19 K1 C20 27.34(6) 4_666 4_666 ?
C19 K1 C9 128.44(7) 4_666 . ?
C19 K1 C21 44.82(6) 4_666 4_666 ?
C19 K1 C22 45.04(6) 4_666 4_666 ?
C19 K1 C10 142.09(7) 4_666 . ?
C19 K1 C23 27.58(7) 4_666 4_666 ?
C19 K1 C4 152.09(7) 4_666 . ?
C9 K1 C7 41.71(7) . . ?
C9 K1 C4 66.13(6) . . ?
C21 K1 C7 104.02(7) 4_666 . ?
C21 K1 C9 84.06(6) 4_666 . ?
C21 K1 C10 102.83(7) 4_666 . ?
C21 K1 C4 143.66(6) 4_666 . ?
C22 K1 C7 121.08(8) 4_666 . ?
C22 K1 C6 138.35(8) 4_666 . ?
C22 K1 C9 87.42(7) 4_666 . ?
C22 K1 C21 27.06(7) 4_666 4_666 ?
C22 K1 C10 97.05(7) 4_666 . ?
C22 K1 C4 126.19(6) 4_666 . ?
C10 K1 C7 51.11(6) . . ?
C10 K1 C9 24.43(6) . . ?
C10 K1 C4 43.34(6) . . ?
C23 K1 C7 147.52(8) 4_666 . ?
C23 K1 C6 164.22(8) 4_666 . ?
C23 K1 C20 44.91(6) 4_666 4_666 ?
C23 K1 C9 113.72(7) 4_666 . ?
C23 K1 C21 44.67(7) 4_666 4_666 ?
C23 K1 C22 27.25(7) 4_666 4_666 ?
C23 K1 C10 118.08(7) 4_666 . ?
C23 K1 C4 129.54(7) 4_666 . ?
C5 K1 C7 44.93(7) . . ?
C5 K1 C6 27.21(6) . . ?
C5 K1 C20 151.87(7) . 4_666 ?
C5 K1 C19 168.10(7) . 4_666 ?
C5 K1 C9 44.88(7) . . ?
C5 K1 C21 128.61(7) . 4_666 ?
C5 K1 C22 123.82(7) . 4_666 ?
C5 K1 C10 27.23(7) . . ?
C5 K1 C23 140.78(7) . 4_666 ?
C5 K1 C4 24.42(6) . . ?
C31 O1 K1 127.41(19) . . ?
C31 O1 C30 112.4(2) . . ?
C30 O1 K1 120.22(18) . . ?
C13 N1 Lu1 144.59(17) . . ?
C11 N1 Lu1 92.59(15) . . ?
C11 N1 C13 120.3(2) . . ?
C16 N2 Lu1 144.01(18) . . ?
C11 N2 Lu1 93.30(14) . . ?
C11 N2 C16 120.9(2) . . ?
N1 C13 H13 108.4 . . ?
N1 C13 C14 112.6(2) . . ?
N1 C13 C15 108.9(2) . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C15 C13 C14 110.1(2) . . ?
K1 C7 H7 122.7 . . ?
C8 C7 K1 84.36(15) . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C6 C7 K1 63.75(13) . . ?
C6 C7 H7 120.0 . . ?
K1 C8 H8 127.1 . . ?
C7 C8 K1 72.71(16) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 K1 72.02(16) . . ?
C9 C8 H8 120.2 . . ?
K1 C6 H6 108.2 . . ?
C7 C6 K1 91.82(15) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 K1 70.25(13) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
Lu1 C20 K1 128.83(9) . 4_565 ?
C19 C20 Lu1 74.47(12) . . ?
C19 C20 K1 74.59(12) . 4_565 ?
C19 C20 C21 108.0(2) . . ?
C19 C20 C27 126.6(2) . . ?
C21 C20 Lu1 74.71(13) . . ?
C21 C20 K1 77.48(13) . 4_565 ?
C21 C20 C27 125.3(2) . . ?
C27 C20 Lu1 119.25(15) . . ?
C27 C20 K1 111.90(14) . 4_565 ?
Lu1 C19 K1 130.80(9) . 4_565 ?
C20 C19 Lu1 74.49(12) . . ?
C20 C19 K1 78.07(12) . 4_565 ?
C20 C19 C23 107.9(2) . . ?
C20 C19 C28 125.5(2) . . ?
C23 C19 Lu1 74.02(13) . . ?
C23 C19 K1 76.75(13) . 4_565 ?
C23 C19 C28 126.3(2) . . ?
C28 C19 Lu1 122.66(15) . . ?
C28 C19 K1 106.54(14) . 4_565 ?
N2 C16 H16 108.3 . . ?
N2 C16 C18 111.9(2) . . ?
N2 C16 C17 109.6(2) . . ?
C18 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C17 C16 C18 110.3(3) . . ?
K1 C9 H9 119.5 . . ?
C8 C9 K1 84.70(17) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 K1 67.03(14) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
Lu1 C21 K1 127.47(9) . 4_565 ?
C20 C21 Lu1 74.22(13) . . ?
C20 C21 K1 75.43(13) . 4_565 ?
C20 C21 C22 108.1(2) . . ?
C20 C21 C26 125.4(2) . . ?
C22 C21 Lu1 74.28(13) . . ?
C22 C21 K1 75.83(13) . 4_565 ?
C22 C21 C26 126.3(2) . . ?
C26 C21 Lu1 121.77(16) . . ?
C26 C21 K1 110.75(15) . 4_565 ?
N1 C11 Lu1 58.50(12) . . ?
N1 C11 N2 115.3(2) . . ?
N1 C11 C12 122.5(2) . . ?
N2 C11 Lu1 57.72(12) . . ?
N2 C11 C12 122.1(2) . . ?
C12 C11 Lu1 168.3(2) . . ?
Lu1 C1 H1 118.8 . . ?
C2 C1 Lu1 76.25(13) . . ?
C2 C1 H1 118.8 . . ?
C10 C1 Lu1 104.05(15) . . ?
C10 C1 H1 118.8 . . ?
C10 C1 C2 112.1(2) . . ?
Lu1 C3 K1 129.13(9) . . ?
Lu1 C3 H3 121.1 . . ?
K1 C3 H3 108.9 . . ?
C2 C3 Lu1 74.51(13) . . ?
C2 C3 K1 88.66(15) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.6(2) . . ?
C4 C3 Lu1 69.64(12) . . ?
C4 C3 K1 77.33(13) . . ?
C4 C3 H3 121.1 . . ?
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 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Lu1 C22 K1 128.35(9) . 4_565 ?
C21 C22 Lu1 74.64(13) . . ?
C21 C22 K1 77.11(13) . 4_565 ?
C21 C22 C25 125.0(3) . . ?
C23 C22 Lu1 74.00(13) . . ?
C23 C22 K1 74.79(13) . 4_565 ?
C23 C22 C21 107.8(2) . . ?
C23 C22 C25 127.1(3) . . ?
C25 C22 Lu1 120.20(17) . . ?
C25 C22 K1 111.44(16) . 4_565 ?
Lu1 C2 H2 121.1 . . ?
C1 C2 Lu1 70.03(12) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 Lu1 74.66(13) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.1 . . ?
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 . . ?
C9 C10 K1 88.54(14) . . ?
C9 C10 C1 124.6(2) . . ?
C9 C10 C5 118.9(2) . . ?
C1 C10 K1 112.62(14) . . ?
C5 C10 K1 67.73(12) . . ?
C5 C10 C1 116.5(2) . . ?
Lu1 C23 K1 130.61(9) . 4_565 ?
C19 C23 Lu1 74.79(13) . . ?
C19 C23 K1 75.67(13) . 4_565 ?
C19 C23 C24 125.9(3) . . ?
C22 C23 Lu1 74.90(13) . . ?
C22 C23 K1 77.96(14) . 4_565 ?
C22 C23 C19 108.2(2) . . ?
C22 C23 C24 125.7(3) . . ?
C24 C23 Lu1 120.09(18) . . ?
C24 C23 K1 109.29(17) . 4_565 ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C5 K1 82.54(14) . . ?
C6 C5 C10 118.7(2) . . ?
C6 C5 C4 125.0(2) . . ?
C10 C5 K1 85.04(13) . . ?
C10 C5 C4 116.2(2) . . ?
C4 C5 K1 101.26(14) . . ?
Lu1 C4 K1 133.62(9) . . ?
Lu1 C4 H4 122.5(19) . . ?
K1 C4 H4 103.5(19) . . ?
C3 C4 Lu1 76.63(13) . . ?
C3 C4 K1 78.30(13) . . ?
C3 C4 H4 116.3(19) . . ?
C5 C4 Lu1 103.01(15) . . ?
C5 C4 K1 54.32(11) . . ?
C5 C4 C3 113.7(2) . . ?
C5 C4 H4 117.7(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
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 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 . . ?
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 C31 C32 111.2(3) . . ?
O1 C31 H31A 109.4 . . ?
O1 C31 H31B 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
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 . . ?
K1 C29 H29A 63(2) . . ?
K1 C29 H29B 64(2) . . ?
K1 C29 H29C 165(2) . . ?
C30 C29 K1 85.95(19) . . ?
C30 C29 H29A 117(2) . . ?
C30 C29 H29B 109(2) . . ?
C30 C29 H29C 109(2) . . ?
H29A C29 H29B 104(3) . . ?
H29A C29 H29C 107(3) . . ?
H29B C29 H29C 110(3) . . ?
O1 C30 C29 110.6(3) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?

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
Lu1 N1 C13 C14 -122.4(3) . . . . ?
Lu1 N1 C13 C15 0.0(4) . . . . ?
Lu1 N1 C11 N2 10.8(2) . . . . ?
Lu1 N1 C11 C12 -166.2(2) . . . . ?
Lu1 N2 C16 C18 115.2(3) . . . . ?
Lu1 N2 C16 C17 -7.6(4) . . . . ?
Lu1 N2 C11 N1 -10.8(2) . . . . ?
Lu1 N2 C11 C12 166.2(2) . . . . ?
Lu1 C20 C19 K1 -138.73(7) . . . 4_565 ?
Lu1 C20 C19 C23 -67.06(15) . . . . ?
Lu1 C20 C19 C28 119.3(2) . . . . ?
Lu1 C20 C21 K1 136.61(7) . . . 4_565 ?
Lu1 C20 C21 C22 67.15(16) . . . . ?
Lu1 C20 C21 C26 -118.1(2) . . . . ?
Lu1 C19 C23 K1 -139.96(7) . . . 4_565 ?
Lu1 C19 C23 C22 -68.06(16) . . . . ?
Lu1 C19 C23 C24 116.4(2) . . . . ?
Lu1 C21 C22 K1 136.29(7) . . . 4_565 ?
Lu1 C21 C22 C23 67.15(16) . . . . ?
Lu1 C21 C22 C25 -116.4(2) . . . . ?
Lu1 C1 C2 C3 59.5(2) . . . . ?
Lu1 C1 C10 K1 -113.21(11) . . . . ?
Lu1 C1 C10 C9 142.11(19) . . . . ?
Lu1 C1 C10 C5 -37.7(2) . . . . ?
Lu1 C3 C2 C1 -57.12(19) . . . . ?
Lu1 C3 C4 K1 140.66(7) . . . . ?
Lu1 C3 C4 C5 98.53(18) . . . . ?
Lu1 C22 C23 K1 138.32(7) . . . 4_565 ?
Lu1 C22 C23 C19 67.99(15) . . . . ?
Lu1 C22 C23 C24 -116.5(3) . . . . ?
K1 O1 C31 C32 2.6(4) . . . . ?
K1 O1 C30 C29 3.6(4) . . . . ?
K1 C7 C8 C9 -56.7(2) . . . . ?
K1 C7 C6 C5 67.9(2) . . . . ?
K1 C8 C9 C10 -58.9(2) . . . . ?
K1 C6 C5 C10 80.14(18) . . . . ?
K1 C6 C5 C4 -98.6(2) . . . . ?
K1 C20 C19 Lu1 138.73(7) 4_565 . . . ?
K1 C20 C19 C23 71.68(15) 4_565 . . . ?
K1 C20 C19 C28 -101.9(2) 4_565 . . . ?
K1 C20 C21 Lu1 -136.61(7) 4_565 . . . ?
K1 C20 C21 C22 -69.46(16) 4_565 . . . ?
K1 C20 C21 C26 105.3(2) 4_565 . . . ?
K1 C19 C23 Lu1 139.96(7) 4_565 . . . ?
K1 C19 C23 C22 71.90(16) 4_565 . . . ?
K1 C19 C23 C24 -103.6(2) 4_565 . . . ?
K1 C9 C10 C1 116.7(2) . . . . ?
K1 C9 C10 C5 -63.43(18) . . . . ?
K1 C21 C22 Lu1 -136.29(7) 4_565 . . . ?
K1 C21 C22 C23 -69.15(16) 4_565 . . . ?
K1 C21 C22 C25 107.3(2) 4_565 . . . ?
K1 C3 C2 Lu1 131.42(6) . . . . ?
K1 C3 C2 C1 74.3(2) . . . . ?
K1 C3 C4 Lu1 -140.66(7) . . . . ?
K1 C3 C4 C5 -42.14(17) . . . . ?
K1 C22 C23 Lu1 -138.32(7) 4_565 . . . ?
K1 C22 C23 C19 -70.33(16) 4_565 . . . ?
K1 C22 C23 C24 105.2(2) 4_565 . . . ?
K1 C10 C5 C6 -78.68(19) . . . . ?
K1 C10 C5 C4 100.13(18) . . . . ?
K1 C5 C4 Lu1 134.90(9) . . . . ?
K1 C5 C4 C3 54.0(2) . . . . ?
K1 C29 C30 O1 -2.5(2) . . . . ?
C13 N1 C11 Lu1 166.3(2) . . . . ?
C13 N1 C11 N2 177.1(2) . . . . ?
C13 N1 C11 C12 0.1(4) . . . . ?
C7 C8 C9 K1 57.0(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C7 C6 C5 K1 -79.8(2) . . . . ?
C7 C6 C5 C10 0.4(3) . . . . ?
C7 C6 C5 C4 -178.3(2) . . . . ?
C8 C7 C6 K1 -65.7(2) . . . . ?
C8 C7 C6 C5 2.2(4) . . . . ?
C8 C9 C10 K1 67.9(2) . . . . ?
C8 C9 C10 C1 -175.4(2) . . . . ?
C8 C9 C10 C5 4.5(3) . . . . ?
C6 C7 C8 K1 55.2(2) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C6 C5 C4 Lu1 -136.4(2) . . . . ?
C6 C5 C4 K1 88.7(2) . . . . ?
C6 C5 C4 C3 142.7(2) . . . . ?
C20 C19 C23 Lu1 67.37(15) . . . . ?
C20 C19 C23 K1 -72.59(15) . . . 4_565 ?
C20 C19 C23 C22 -0.7(2) . . . . ?
C20 C19 C23 C24 -176.2(2) . . . . ?
C20 C21 C22 Lu1 -67.11(15) . . . . ?
C20 C21 C22 K1 69.19(15) . . . 4_565 ?
C20 C21 C22 C23 0.0(3) . . . . ?
C20 C21 C22 C25 176.5(2) . . . . ?
C19 C20 C21 Lu1 -67.62(15) . . . . ?
C19 C20 C21 K1 68.99(15) . . . 4_565 ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C19 C20 C21 C26 174.3(2) . . . . ?
C16 N2 C11 Lu1 -168.2(3) . . . . ?
C16 N2 C11 N1 -179.0(2) . . . . ?
C16 N2 C11 C12 -2.0(4) . . . . ?
C9 C10 C5 K1 75.1(2) . . . . ?
C9 C10 C5 C6 -3.6(3) . . . . ?
C9 C10 C5 C4 175.2(2) . . . . ?
C21 C20 C19 Lu1 67.77(15) . . . . ?
C21 C20 C19 K1 -70.96(15) . . . 4_565 ?
C21 C20 C19 C23 0.7(2) . . . . ?
C21 C20 C19 C28 -172.9(2) . . . . ?
C21 C22 C23 Lu1 -67.58(16) . . . . ?
C21 C22 C23 K1 70.73(16) . . . 4_565 ?
C21 C22 C23 C19 0.4(3) . . . . ?
C21 C22 C23 C24 176.0(2) . . . . ?
C11 N1 C13 C14 81.6(3) . . . . ?
C11 N1 C13 C15 -156.0(2) . . . . ?
C11 N2 C16 C18 -85.1(3) . . . . ?
C11 N2 C16 C17 152.1(3) . . . . ?
C1 C10 C5 K1 -105.07(18) . . . . ?
C1 C10 C5 C6 176.2(2) . . . . ?
C1 C10 C5 C4 -4.9(3) . . . . ?
C27 C20 C19 Lu1 -115.2(2) . . . . ?
C27 C20 C19 K1 106.1(2) . . . 4_565 ?
C27 C20 C19 C23 177.8(2) . . . . ?
C27 C20 C19 C28 4.2(4) . . . . ?
C27 C20 C21 Lu1 115.3(2) . . . . ?
C27 C20 C21 K1 -108.1(2) . . . 4_565 ?
C27 C20 C21 C22 -177.6(2) . . . . ?
C27 C20 C21 C26 -2.8(4) . . . . ?
C2 C1 C10 K1 -32.6(2) . . . . ?
C2 C1 C10 C9 -137.3(2) . . . . ?
C2 C1 C10 C5 42.9(3) . . . . ?
C2 C3 C4 Lu1 -59.0(2) . . . . ?
C2 C3 C4 K1 81.7(2) . . . . ?
C2 C3 C4 C5 39.6(3) . . . . ?
C10 C1 C2 Lu1 -99.80(17) . . . . ?
C10 C1 C2 C3 -40.3(3) . . . . ?
C10 C5 C4 Lu1 44.9(2) . . . . ?
C10 C5 C4 K1 -89.99(18) . . . . ?
C10 C5 C4 C3 -36.0(3) . . . . ?
C28 C19 C23 Lu1 -119.1(2) . . . . ?
C28 C19 C23 K1 100.9(2) . . . 4_565 ?
C28 C19 C23 C22 172.8(2) . . . . ?
C28 C19 C23 C24 -2.7(4) . . . . ?
C4 C3 C2 Lu1 56.48(19) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
C26 C21 C22 Lu1 118.2(2) . . . . ?
C26 C21 C22 K1 -105.6(2) . . . 4_565 ?
C26 C21 C22 C23 -174.7(2) . . . . ?
C26 C21 C22 C25 1.8(4) . . . . ?
C25 C22 C23 Lu1 116.1(2) . . . . ?
C25 C22 C23 K1 -105.6(2) . . . 4_565 ?
C25 C22 C23 C19 -176.0(2) . . . . ?
C25 C22 C23 C24 -0.4(4) . . . . ?
C31 O1 C30 C29 -176.6(3) . . . . ?
C30 O1 C31 C32 -177.2(3) . . . . ?

_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 0.500 347.0 4.0 ?
2 0.500 0.500 1.000 347.0 4.0 ?

_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.719
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2210606'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H160 K2 N8 O12 Sc2, C4 H8 O'
_chemical_formula_sum            'C100 H168 K2 N8 O13 Sc2'
_chemical_formula_weight         1858.53
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.6453(5)
_cell_length_b                   9.4122(3)
_cell_length_c                   40.3625(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.140(3)
_cell_angle_gamma                90
_cell_volume                     5176.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12314
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.6540
_cell_measurement_theta_min      2.3870
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48030
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            31684
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.021
_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 0.987
_diffrn_measured_fraction_theta_max 0.968
_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  14.00   0.25    2.71    --  -18.30 -57.00  60.00  368
  2  ω    -47.00  23.00   0.25    2.71    --  -18.30  57.00-120.00  280
  3  ω    -78.00 -33.00   0.25    2.71    --  -18.30 -57.00-120.00  180
  4  ω   -106.00  42.00   0.25    2.71    --  -18.30 -19.00  60.00  592
;
_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      -0.0480551000
_diffrn_orient_matrix_UB_12      0.0154586000
_diffrn_orient_matrix_UB_13      0.0048242000
_diffrn_orient_matrix_UB_21      0.0198216000
_diffrn_orient_matrix_UB_22      0.0288270000
_diffrn_orient_matrix_UB_23      0.0151602000
_diffrn_orient_matrix_UB_31      0.0025020000
_diffrn_orient_matrix_UB_32      0.0678837000
_diffrn_orient_matrix_UB_33      -0.0075417000
_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                9294
_reflns_number_total             11518
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         11518
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.092
_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)+(0.0628P)²+1.8338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1253
_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 = C52-C51 = C49-C50 = C51-C50
 1.54 with sigma of 0.01
 C52-C49
 2.5 with sigma of 0.01
 C50-C52
 2.5 with sigma of 0.01
 O7-C50
 2.5 with sigma of 0.01
 C49-C51
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C50 \\sim C49 \\sim O7 \\sim C52 \\sim C51: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Fixed Sof: C50(0.5) H50A(0.5) H50B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C51(0.5)
 H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) O7(0.5)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C4(H4), C1(H1), C2(H2), C3(H3), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C36(H36A,H36B), C40(H40A,H40B), C39(H39A,H39B), C47(H47A,
 H47B), C33(H33A,H33B), C35(H35A,H35B), C41(H41A,H41B), C45(H45A,H45B),
 C44(H44A,H44B), C46(H46A,H46B), C42(H42A,H42B), C37(H37A,H37B), C38(H38A,H38B),
  C34(H34A,H34B), C43(H43A,H43B), C32(H32A,H32B), C31(H31A,H31B), C50(H50A,
 H50B), C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C29(H29A,
 H29B,H29C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C20(H20A,H20B,H20C),
 C19(H19A,H19B,H19C)
;
_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 0.24441(2) 1.08760(3) 0.41430(2) 0.02245(9) Uani 1 1 d . . . . .
K2 K 0.72286(3) 0.41295(4) 0.34433(2) 0.02669(9) Uani 1 1 d . . . . .
O4 O 0.59533(10) 0.64066(15) 0.35532(3) 0.0405(3) Uani 1 1 d . . . . .
O1 O 0.90552(9) 0.47853(16) 0.31990(3) 0.0392(3) Uani 1 1 d . . . . .
O3 O 0.60881(10) 0.53876(14) 0.28969(3) 0.0369(3) Uani 1 1 d . . . . .
O6 O 0.67074(10) 0.20272(14) 0.38865(3) 0.0393(3) Uani 1 1 d . . . . .
O2 O 0.87438(9) 0.52188(15) 0.38765(3) 0.0383(3) Uani 1 1 d . . . . .
O5 O 0.73093(11) 0.11923(15) 0.32681(3) 0.0435(3) Uani 1 1 d . . . . .
N4 N 0.68118(11) 0.49669(17) 0.41401(3) 0.0343(3) Uani 1 1 d . . . . .
C10 C 0.38583(12) 1.05549(18) 0.35565(4) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.31064(13) 0.86379(18) 0.32224(4) 0.0292(4) Uani 1 1 d . . . . .
C5 C 0.42192(12) 1.11558(19) 0.32687(4) 0.0291(4) Uani 1 1 d . . . . .
N3 N 0.76199(11) 0.33099(19) 0.27465(4) 0.0403(4) Uani 1 1 d . . . . .
C9 C 0.32905(12) 0.92860(17) 0.35319(4) 0.0250(3) Uani 1 1 d . . . . .
C7 C 0.34816(13) 0.92554(19) 0.29406(4) 0.0317(4) Uani 1 1 d . . . . .
H7 H 0.335990 0.882951 0.273458 0.038 Uiso 1 1 calc R U . . .
C21 C 0.11791(13) 1.28905(18) 0.41736(5) 0.0329(4) Uani 1 1 d . . . . .
C25 C 0.06142(12) 1.16525(19) 0.41122(4) 0.0301(4) Uani 1 1 d . . . . .
C6 C 0.40266(13) 1.0480(2) 0.29638(4) 0.0320(4) Uani 1 1 d . . . . .
H6 H 0.427197 1.086774 0.277325 0.038 Uiso 1 1 calc R U . . .
C11 C 0.25191(17) 0.7289(2) 0.31914(5) 0.0436(5) Uani 1 1 d . . . . .
H11A H 0.287496 0.653320 0.330299 0.065 Uiso 1 1 calc R U . . .
H11B H 0.240566 0.705332 0.296106 0.065 Uiso 1 1 calc R U . . .
H11C H 0.190132 0.742043 0.329016 0.065 Uiso 1 1 calc R U . . .
C24 C 0.08173(13) 1.1128(2) 0.37958(5) 0.0351(4) Uani 1 1 d . . . . .
C13 C 0.24437(13) 1.07357(18) 0.48063(4) 0.0293(4) Uani 1 1 d . . . . .
C15 C 0.35620(14) 1.2732(2) 0.48410(5) 0.0394(4) Uani 1 1 d . . . . .
H15 H 0.318784 1.308682 0.502428 0.047 Uiso 1 1 calc R U . . .
C22 C 0.17270(14) 1.3144(2) 0.38946(5) 0.0377(4) Uani 1 1 d . . . . .
C12 C 0.47368(14) 1.2573(2) 0.32852(5) 0.0386(4) Uani 1 1 d . . . . .
H12A H 0.427980 1.330190 0.333922 0.058 Uiso 1 1 calc R U . . .
H12B H 0.499637 1.277862 0.307418 0.058 Uiso 1 1 calc R U . . .
H12C H 0.526343 1.254071 0.345282 0.058 Uiso 1 1 calc R U . . .
C48 C 0.62750(15) 0.3778(2) 0.42791(5) 0.0443(5) Uani 1 1 d . . . . .
H48A H 0.561221 0.377339 0.417907 0.053 Uiso 1 1 calc R U . . .
H48B H 0.622957 0.393697 0.451518 0.053 Uiso 1 1 calc R U . . .
C23 C 0.15022(14) 1.2064(2) 0.36607(4) 0.0389(5) Uani 1 1 d . . . . .
C36 C 0.77357(15) 0.5210(2) 0.43333(4) 0.0420(5) Uani 1 1 d . . . . .
H36A H 0.801990 0.429940 0.439739 0.050 Uiso 1 1 calc R U . . .
H36B H 0.759917 0.571832 0.453467 0.050 Uiso 1 1 calc R U . . .
C30 C -0.01627(15) 1.1156(2) 0.43372(6) 0.0464(5) Uani 1 1 d . . . . .
H30A H -0.048812 1.033607 0.424198 0.070 Uiso 1 1 calc R U . . .
H30B H -0.063260 1.190169 0.436253 0.070 Uiso 1 1 calc R U . . .
H30C H 0.013797 1.091359 0.455031 0.070 Uiso 1 1 calc R U . . .
C40 C 0.53070(16) 0.6838(2) 0.32834(5) 0.0472(5) Uani 1 1 d . . . . .
H40A H 0.506453 0.778814 0.332273 0.057 Uiso 1 1 calc R U . . .
H40B H 0.474971 0.619789 0.326229 0.057 Uiso 1 1 calc R U . . .
C39 C 0.58492(18) 0.6815(2) 0.29728(5) 0.0467(5) Uani 1 1 d . . . . .
H39A H 0.544549 0.722357 0.279185 0.056 Uiso 1 1 calc R U . . .
H39B H 0.644434 0.737520 0.300229 0.056 Uiso 1 1 calc R U . . .
C47 C 0.67213(16) 0.2344(2) 0.42299(4) 0.0453(5) Uani 1 1 d . . . . .
H47A H 0.739216 0.233624 0.432275 0.054 Uiso 1 1 calc R U . . .
H47B H 0.635401 0.162914 0.434382 0.054 Uiso 1 1 calc R U . . .
C33 C 0.98314(14) 0.4827(3) 0.34497(5) 0.0473(5) Uani 1 1 d . . . . .
H33A H 1.043036 0.515643 0.335614 0.057 Uiso 1 1 calc R U . . .
H33B H 0.994796 0.388253 0.353987 0.057 Uiso 1 1 calc R U . . .
C35 C 0.84680(16) 0.6037(2) 0.41490(5) 0.0448(5) Uani 1 1 d . . . . .
H35A H 0.818180 0.692888 0.407173 0.054 Uiso 1 1 calc R U . . .
H35B H 0.903973 0.624611 0.429421 0.054 Uiso 1 1 calc R U . . .
C41 C 0.54517(16) 0.6325(3) 0.38531(5) 0.0509(6) Uani 1 1 d . . . . .
H41A H 0.503591 0.548896 0.385035 0.061 Uiso 1 1 calc R U . . .
H41B H 0.504042 0.715686 0.387513 0.061 Uiso 1 1 calc R U . . .
C45 C 0.68156(19) 0.0238(2) 0.34766(6) 0.0517(6) Uani 1 1 d . . . . .
H45A H 0.702560 -0.072918 0.343690 0.062 Uiso 1 1 calc R U . . .
H45B H 0.611265 0.029240 0.342769 0.062 Uiso 1 1 calc R U . . .
C14 C 0.22962(19) 1.0789(2) 0.51766(5) 0.0497(6) Uani 1 1 d . . . . .
H14A H 0.206592 1.171519 0.523481 0.075 Uiso 1 1 calc R U . . .
H14B H 0.290834 1.059847 0.529705 0.075 Uiso 1 1 calc R U . . .
H14C H 0.182130 1.008771 0.523197 0.075 Uiso 1 1 calc R U . . .
C44 C 0.70674(17) 0.0927(2) 0.29277(5) 0.0490(5) Uani 1 1 d . . . . .
H44A H 0.639260 0.120172 0.287328 0.059 Uiso 1 1 calc R U . . .
H44B H 0.713331 -0.007913 0.288132 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7052(2) 0.0631(2) 0.38315(6) 0.0544(6) Uani 1 1 d . . . . .
H46A H 0.673948 -0.003071 0.397675 0.065 Uiso 1 1 calc R U . . .
H46B H 0.775532 0.058792 0.387978 0.065 Uiso 1 1 calc R U . . .
C42 C 0.61981(17) 0.6247(3) 0.41385(5) 0.0500(5) Uani 1 1 d . . . . .
H42A H 0.661961 0.707554 0.413272 0.060 Uiso 1 1 calc R U . . .
H42B H 0.586099 0.628193 0.434381 0.060 Uiso 1 1 calc R U . . .
C37 C 0.67961(16) 0.3779(3) 0.25246(4) 0.0468(5) Uani 1 1 d . . . . .
H37A H 0.624357 0.314986 0.255277 0.056 Uiso 1 1 calc R U . . .
H37B H 0.698234 0.368660 0.229709 0.056 Uiso 1 1 calc R U . . .
C16 C 0.45125(17) 1.2091(3) 0.49832(6) 0.0555(6) Uani 1 1 d . . . . .
H16A H 0.490482 1.179465 0.480532 0.083 Uiso 1 1 calc R U . . .
H16B H 0.436937 1.128408 0.511791 0.083 Uiso 1 1 calc R U . . .
H16C H 0.486571 1.278602 0.511642 0.083 Uiso 1 1 calc R U . . .
C38 C 0.64748(17) 0.5266(3) 0.25794(5) 0.0502(6) Uani 1 1 d . . . . .
H38A H 0.702822 0.590511 0.256412 0.060 Uiso 1 1 calc R U . . .
H38B H 0.597767 0.553112 0.240969 0.060 Uiso 1 1 calc R U . . .
C26 C 0.10916(17) 1.3801(2) 0.44767(6) 0.0527(6) Uani 1 1 d . . . . .
H26A H 0.124739 1.324562 0.467194 0.079 Uiso 1 1 calc R U . . .
H26B H 0.043254 1.415353 0.448258 0.079 Uiso 1 1 calc R U . . .
H26C H 0.153903 1.458624 0.446894 0.079 Uiso 1 1 calc R U . . .
C17 C 0.37854(17) 1.3973(2) 0.46153(6) 0.0516(6) Uani 1 1 d . . . . .
H17A H 0.409317 1.362480 0.442303 0.077 Uiso 1 1 calc R U . . .
H17B H 0.421848 1.462571 0.473290 0.077 Uiso 1 1 calc R U . . .
H17C H 0.318557 1.444949 0.454766 0.077 Uiso 1 1 calc R U . . .
C34 C 0.95468(15) 0.5811(3) 0.37173(5) 0.0480(5) Uani 1 1 d . . . . .
H34A H 1.009652 0.594776 0.387688 0.058 Uiso 1 1 calc R U . . .
H34B H 0.936485 0.672847 0.362319 0.058 Uiso 1 1 calc R U . . .
C29 C 0.03328(19) 0.9900(3) 0.36206(6) 0.0584(6) Uani 1 1 d . . . . .
H29A H 0.080447 0.940399 0.349576 0.088 Uiso 1 1 calc R U . . .
H29B H -0.019142 1.023795 0.347292 0.088 Uiso 1 1 calc R U . . .
H29C H 0.007328 0.926644 0.378039 0.088 Uiso 1 1 calc R U . . .
C43 C 0.77426(17) 0.1763(3) 0.27223(5) 0.0525(6) Uani 1 1 d . . . . .
H43A H 0.841476 0.152266 0.279085 0.063 Uiso 1 1 calc R U . . .
H43B H 0.763352 0.148230 0.249201 0.063 Uiso 1 1 calc R U . . .
C32 C 0.93311(15) 0.3956(3) 0.29275(5) 0.0550(6) Uani 1 1 d . . . . .
H32A H 0.944125 0.298122 0.299780 0.066 Uiso 1 1 calc R U . . .
H32B H 0.993652 0.432051 0.284504 0.066 Uiso 1 1 calc R U . . .
C27 C 0.23582(18) 1.4423(2) 0.38389(7) 0.0630(7) Uani 1 1 d . . . . .
H27A H 0.232287 1.506388 0.402292 0.094 Uiso 1 1 calc R U . . .
H27B H 0.212882 1.489541 0.363851 0.094 Uiso 1 1 calc R U . . .
H27C H 0.302589 1.412703 0.381958 0.094 Uiso 1 1 calc R U . . .
C31 C 0.85291(16) 0.4010(3) 0.26574(5) 0.0585(7) Uani 1 1 d . . . . .
H31A H 0.838697 0.499601 0.260359 0.070 Uiso 1 1 calc R U . . .
H31B H 0.876096 0.356020 0.246015 0.070 Uiso 1 1 calc R U . . .
C28 C 0.18090(18) 1.2039(3) 0.33090(5) 0.0637(7) Uani 1 1 d . . . . .
H28A H 0.244008 1.248228 0.329824 0.095 Uiso 1 1 calc R U . . .
H28B H 0.133595 1.254584 0.316954 0.095 Uiso 1 1 calc R U . . .
H28C H 0.184718 1.107285 0.323458 0.095 Uiso 1 1 calc R U . . .
C4 C 0.39868(12) 1.11656(19) 0.38909(4) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.432148 1.208370 0.391575 0.034 Uiso 1 1 calc R U . . .
C1 C 0.29185(13) 0.87758(18) 0.38460(4) 0.0282(4) Uani 1 1 d . . . . .
H1 H 0.247037 0.796146 0.383816 0.034 Uiso 1 1 calc R U . . .
C2 C 0.36099(14) 0.89097(19) 0.41296(4) 0.0318(4) Uani 1 1 d . . . . .
H2 H 0.364954 0.818898 0.430502 0.038 Uiso 1 1 calc R U . . .
C3 C 0.41588(13) 1.0109(2) 0.41526(4) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.461215 1.029152 0.434469 0.039 Uiso 1 1 calc R U . . .
N2 N 0.20265(11) 0.97641(15) 0.46064(3) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.29617(11) 1.16965(15) 0.46522(3) 0.0291(3) Uani 1 1 d . . . . .
C18 C 0.15334(15) 0.85316(19) 0.47351(4) 0.0359(4) Uani 1 1 d . . . . .
H18 H 0.109162 0.884084 0.490447 0.043 Uiso 1 1 calc R U . . .
C20 C 0.09398(17) 0.7807(2) 0.44568(5) 0.0469(5) Uani 1 1 d . . . . .
H20A H 0.046699 0.846295 0.436015 0.070 Uiso 1 1 calc R U . . .
H20B H 0.060581 0.700126 0.454293 0.070 Uiso 1 1 calc R U . . .
H20C H 0.136942 0.749811 0.429064 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2266(2) 0.7467(2) 0.48884(5) 0.0560(6) Uani 1 1 d . . . . .
H19A H 0.265830 0.708967 0.471887 0.084 Uiso 1 1 calc R U . . .
H19B H 0.191822 0.670757 0.498889 0.084 Uiso 1 1 calc R U . . .
H19C H 0.268265 0.793297 0.505415 0.084 Uiso 1 1 calc R U . . .
C50 C 0.0018(8) 0.7718(10) 0.22056(19) 0.131(3) Uani 0.5 1 d D U P A -1
H50A H -0.050493 0.811696 0.206209 0.158 Uiso 0.5 1 calc R U P A -1
H50B H 0.035851 0.699486 0.208476 0.158 Uiso 0.5 1 calc R U P A -1
C49 C 0.0738(8) 0.8892(11) 0.2340(2) 0.146(3) Uani 0.5 1 d D U P A -1
H49A H 0.139443 0.851233 0.238149 0.176 Uiso 0.5 1 calc R U P A -1
H49B H 0.076410 0.967422 0.218441 0.176 Uiso 0.5 1 calc R U P A -1
C51 C -0.0358(6) 0.7145(6) 0.25081(19) 0.107(2) Uani 0.5 1 d D U P A -1
H51A H 0.005194 0.635636 0.258481 0.129 Uiso 0.5 1 calc R U P A -1
H51B H -0.101624 0.678500 0.246029 0.129 Uiso 0.5 1 calc R U P A -1
C52 C -0.0380(9) 0.8230(10) 0.2776(2) 0.139(3) Uani 0.5 1 d D U P A -1
H52A H -0.014738 0.784010 0.298790 0.167 Uiso 0.5 1 calc R U P A -1
H52B H -0.103717 0.860529 0.279429 0.167 Uiso 0.5 1 calc R U P A -1
O7 O 0.0313(6) 0.9364(7) 0.26579(14) 0.1460(19) Uani 0.5 1 d D 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 C21 2.5716(17) . ?
Sc1 C25 2.5981(17) . ?
Sc1 C24 2.5703(18) . ?
Sc1 C13 2.6805(16) . ?
Sc1 C22 2.5325(18) . ?
Sc1 C23 2.5331(17) . ?
Sc1 C4 2.4032(17) . ?
Sc1 C1 2.4184(17) . ?
Sc1 C2 2.4430(17) . ?
Sc1 C3 2.4468(17) . ?
Sc1 N2 2.2441(13) . ?
Sc1 N1 2.2717(14) . ?
K2 O4 2.8112(13) . ?
K2 O1 2.7990(13) . ?
K2 O3 2.8829(13) . ?
K2 O6 2.7859(13) . ?
K2 O2 2.8262(13) . ?
K2 O5 2.8572(14) . ?
K2 N4 3.0052(14) . ?
K2 N3 2.9922(15) . ?
O4 C40 1.422(2) . ?
O4 C41 1.425(2) . ?
O1 C33 1.425(2) . ?
O1 C32 1.413(2) . ?
O3 C39 1.420(2) . ?
O3 C38 1.417(2) . ?
O6 C47 1.417(2) . ?
O6 C46 1.417(3) . ?
O2 C35 1.410(2) . ?
O2 C34 1.415(2) . ?
O5 C45 1.425(3) . ?
O5 C44 1.418(2) . ?
N4 C48 1.466(3) . ?
N4 C36 1.464(2) . ?
N4 C42 1.467(3) . ?
C10 C5 1.405(2) . ?
C10 C9 1.424(2) . ?
C10 C4 1.469(2) . ?
C8 C9 1.401(2) . ?
C8 C7 1.399(2) . ?
C8 C11 1.503(3) . ?
C5 C6 1.397(2) . ?
C5 C12 1.509(3) . ?
N3 C37 1.466(3) . ?
N3 C43 1.470(3) . ?
N3 C31 1.467(3) . ?
C9 C1 1.471(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.372(3) . ?
C21 C25 1.412(3) . ?
C21 C22 1.406(3) . ?
C21 C26 1.504(3) . ?
C25 C24 1.411(2) . ?
C25 C30 1.507(2) . ?
C6 H6 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C24 C23 1.415(3) . ?
C24 C29 1.491(3) . ?
C13 C14 1.520(2) . ?
C13 N2 1.327(2) . ?
C13 N1 1.324(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.515(3) . ?
C15 C17 1.522(3) . ?
C15 N1 1.461(2) . ?
C22 C23 1.410(3) . ?
C22 C27 1.504(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.498(3) . ?
C23 C28 1.502(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.497(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.490(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.491(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.497(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.497(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.496(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.487(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.503(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C3 1.460(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.448(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.355(3) . ?
C3 H3 0.9800 . ?
N2 C18 1.451(2) . ?
C18 H18 0.9800 . ?
C18 C20 1.511(3) . ?
C18 C19 1.522(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.557(8) . ?
C50 C51 1.453(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 O7 1.504(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.488(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 O7 1.519(8) . ?

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
C21 Sc1 C25 31.68(6) . . ?
C21 Sc1 C13 87.21(6) . . ?
C25 Sc1 C13 90.50(6) . . ?
C24 Sc1 C21 52.86(6) . . ?
C24 Sc1 C25 31.67(6) . . ?
C24 Sc1 C13 120.11(6) . . ?
C22 Sc1 C21 31.97(6) . . ?
C22 Sc1 C25 52.73(6) . . ?
C22 Sc1 C24 53.34(6) . . ?
C22 Sc1 C13 114.56(6) . . ?
C22 Sc1 C23 32.32(7) . . ?
C23 Sc1 C21 52.99(6) . . ?
C23 Sc1 C25 52.65(6) . . ?
C23 Sc1 C24 32.18(6) . . ?
C23 Sc1 C13 139.59(6) . . ?
C4 Sc1 C21 122.86(6) . . ?
C4 Sc1 C25 144.07(6) . . ?
C4 Sc1 C24 120.60(6) . . ?
C4 Sc1 C13 118.46(6) . . ?
C4 Sc1 C22 93.74(6) . . ?
C4 Sc1 C23 92.52(6) . . ?
C4 Sc1 C1 67.56(6) . . ?
C4 Sc1 C2 59.33(6) . . ?
C4 Sc1 C3 35.03(6) . . ?
C1 Sc1 C21 145.60(6) . . ?
C1 Sc1 C25 119.27(6) . . ?
C1 Sc1 C24 92.98(6) . . ?
C1 Sc1 C13 118.00(5) . . ?
C1 Sc1 C22 126.94(6) . . ?
C1 Sc1 C23 96.78(6) . . ?
C1 Sc1 C2 34.66(6) . . ?
C1 Sc1 C3 59.01(6) . . ?
C2 Sc1 C21 177.75(6) . . ?
C2 Sc1 C25 146.86(6) . . ?
C2 Sc1 C24 127.01(6) . . ?
C2 Sc1 C13 91.18(5) . . ?
C2 Sc1 C22 150.21(6) . . ?
C2 Sc1 C23 128.38(6) . . ?
C2 Sc1 C3 32.18(6) . . ?
C3 Sc1 C21 149.37(6) . . ?
C3 Sc1 C25 178.01(6) . . ?
C3 Sc1 C24 146.36(6) . . ?
C3 Sc1 C13 91.26(5) . . ?
C3 Sc1 C22 127.11(6) . . ?
C3 Sc1 C23 125.94(6) . . ?
N2 Sc1 C21 95.85(6) . . ?
N2 Sc1 C25 83.33(5) . . ?
N2 Sc1 C24 104.26(6) . . ?
N2 Sc1 C13 29.60(5) . . ?
N2 Sc1 C22 127.80(6) . . ?
N2 Sc1 C23 134.84(6) . . ?
N2 Sc1 C4 132.38(6) . . ?
N2 Sc1 C1 96.84(5) . . ?
N2 Sc1 C2 81.98(5) . . ?
N2 Sc1 C3 97.78(6) . . ?
N2 Sc1 N1 59.00(5) . . ?
N1 Sc1 C21 83.23(6) . . ?
N1 Sc1 C25 101.42(5) . . ?
N1 Sc1 C24 132.71(6) . . ?
N1 Sc1 C13 29.56(5) . . ?
N1 Sc1 C22 99.54(6) . . ?
N1 Sc1 C23 131.66(6) . . ?
N1 Sc1 C4 96.22(5) . . ?
N1 Sc1 C1 130.39(6) . . ?
N1 Sc1 C2 96.14(6) . . ?
N1 Sc1 C3 80.57(5) . . ?
O4 K2 O3 59.65(4) . . ?
O4 K2 O2 93.67(4) . . ?
O4 K2 O5 144.03(4) . . ?
O4 K2 N4 60.12(4) . . ?
O4 K2 N3 119.26(5) . . ?
O1 K2 O4 117.28(5) . . ?
O1 K2 O3 95.38(4) . . ?
O1 K2 O2 60.17(4) . . ?
O1 K2 O5 94.54(4) . . ?
O1 K2 N4 119.32(4) . . ?
O1 K2 N3 61.16(4) . . ?
O3 K2 N4 119.10(4) . . ?
O3 K2 N3 60.24(4) . . ?
O6 K2 O4 104.96(4) . . ?
O6 K2 O1 130.27(4) . . ?
O6 K2 O3 129.56(4) . . ?
O6 K2 O2 93.68(4) . . ?
O6 K2 O5 59.09(4) . . ?
O6 K2 N4 61.13(4) . . ?
O6 K2 N3 119.04(5) . . ?
O2 K2 O3 132.09(4) . . ?
O2 K2 O5 117.86(4) . . ?
O2 K2 N4 59.69(4) . . ?
O2 K2 N3 120.86(4) . . ?
O5 K2 O3 103.57(4) . . ?
O5 K2 N4 119.81(4) . . ?
O5 K2 N3 60.44(5) . . ?
N3 K2 N4 179.30(5) . . ?
C40 O4 K2 117.38(11) . . ?
C40 O4 C41 111.05(15) . . ?
C41 O4 K2 115.05(12) . . ?
C33 O1 K2 113.43(10) . . ?
C32 O1 K2 115.57(11) . . ?
C32 O1 C33 110.29(15) . . ?
C39 O3 K2 110.14(10) . . ?
C38 O3 K2 116.52(12) . . ?
C38 O3 C39 111.89(16) . . ?
C47 O6 K2 119.23(11) . . ?
C46 O6 K2 117.36(13) . . ?
C46 O6 C47 111.21(15) . . ?
C35 O2 K2 117.59(11) . . ?
C35 O2 C34 112.65(15) . . ?
C34 O2 K2 114.87(11) . . ?
C45 O5 K2 115.98(12) . . ?
C44 O5 K2 113.60(12) . . ?
C44 O5 C45 111.63(16) . . ?
C48 N4 K2 106.37(11) . . ?
C48 N4 C42 109.38(17) . . ?
C36 N4 K2 109.75(10) . . ?
C36 N4 C48 110.45(15) . . ?
C36 N4 C42 110.41(16) . . ?
C42 N4 K2 110.39(11) . . ?
C5 C10 C9 119.62(15) . . ?
C5 C10 C4 124.93(16) . . ?
C9 C10 C4 115.41(14) . . ?
C9 C8 C11 120.74(15) . . ?
C7 C8 C9 119.24(16) . . ?
C7 C8 C11 120.02(15) . . ?
C10 C5 C12 120.25(16) . . ?
C6 C5 C10 119.17(16) . . ?
C6 C5 C12 120.40(15) . . ?
C37 N3 K2 109.04(11) . . ?
C37 N3 C43 110.11(16) . . ?
C37 N3 C31 110.20(17) . . ?
C43 N3 K2 110.17(12) . . ?
C31 N3 K2 108.15(11) . . ?
C31 N3 C43 109.15(18) . . ?
C10 C9 C1 115.21(14) . . ?
C8 C9 C10 119.84(14) . . ?
C8 C9 C1 124.94(16) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 120.97(16) . . ?
C6 C7 H7 119.5 . . ?
C25 C21 Sc1 75.19(10) . . ?
C25 C21 C26 123.13(17) . . ?
C22 C21 Sc1 72.48(10) . . ?
C22 C21 C25 107.99(16) . . ?
C22 C21 C26 128.62(18) . . ?
C26 C21 Sc1 122.88(13) . . ?
C21 C25 Sc1 73.12(10) . . ?
C21 C25 C30 123.06(17) . . ?
C24 C25 Sc1 73.08(10) . . ?
C24 C25 C21 108.37(16) . . ?
C24 C25 C30 128.05(18) . . ?
C30 C25 Sc1 126.14(12) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.15(15) . . ?
C7 C6 H6 119.4 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C24 Sc1 75.25(10) . . ?
C25 C24 C23 107.34(17) . . ?
C25 C24 C29 126.63(19) . . ?
C23 C24 Sc1 72.46(10) . . ?
C23 C24 C29 125.80(19) . . ?
C29 C24 Sc1 122.29(13) . . ?
C14 C13 Sc1 171.07(15) . . ?
N2 C13 Sc1 56.66(8) . . ?
N2 C13 C14 123.04(16) . . ?
N1 C13 Sc1 57.85(8) . . ?
N1 C13 C14 122.83(16) . . ?
N1 C13 N2 114.05(14) . . ?
C16 C15 H15 108.7 . . ?
C16 C15 C17 109.71(18) . . ?
C17 C15 H15 108.7 . . ?
N1 C15 H15 108.7 . . ?
N1 C15 C16 112.05(16) . . ?
N1 C15 C17 108.94(16) . . ?
C21 C22 Sc1 75.55(10) . . ?
C21 C22 C23 107.94(17) . . ?
C21 C22 C27 126.1(2) . . ?
C23 C22 Sc1 73.86(10) . . ?
C23 C22 C27 125.6(2) . . ?
C27 C22 Sc1 121.46(14) . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C48 H48A 108.5 . . ?
N4 C48 H48B 108.5 . . ?
N4 C48 C47 114.95(16) . . ?
H48A C48 H48B 107.5 . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C24 C23 Sc1 75.36(10) . . ?
C24 C23 C28 125.4(2) . . ?
C22 C23 Sc1 73.82(10) . . ?
C22 C23 C24 108.35(16) . . ?
C22 C23 C28 125.6(2) . . ?
C28 C23 Sc1 124.30(13) . . ?
N4 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
N4 C36 C35 113.31(16) . . ?
H36A C36 H36B 107.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
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 . . ?
O4 C40 H40A 109.9 . . ?
O4 C40 H40B 109.9 . . ?
O4 C40 C39 108.92(17) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
O3 C39 C40 108.99(16) . . ?
O3 C39 H39A 109.9 . . ?
O3 C39 H39B 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O6 C47 C48 109.61(16) . . ?
O6 C47 H47A 109.7 . . ?
O6 C47 H47B 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O1 C33 H33A 110.0 . . ?
O1 C33 H33B 110.0 . . ?
O1 C33 C34 108.58(17) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
O2 C35 C36 108.51(16) . . ?
O2 C35 H35A 110.0 . . ?
O2 C35 H35B 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O4 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
O4 C41 C42 108.55(17) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
O5 C45 H45A 109.9 . . ?
O5 C45 H45B 109.9 . . ?
O5 C45 C46 108.96(17) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
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 . . ?
O5 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
O5 C44 C43 109.05(17) . . ?
H44A C44 H44B 108.3 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
O6 C46 C45 108.88(16) . . ?
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 . . ?
N4 C42 C41 114.07(17) . . ?
N4 C42 H42A 108.7 . . ?
N4 C42 H42B 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
N3 C37 H37A 108.6 . . ?
N3 C37 H37B 108.6 . . ?
N3 C37 C38 114.49(17) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
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 . . ?
O3 C38 C37 109.75(16) . . ?
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 . . ?
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 . . ?
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 . . ?
O2 C34 C33 108.84(17) . . ?
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 . . ?
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 . . ?
N3 C43 C44 114.11(17) . . ?
N3 C43 H43A 108.7 . . ?
N3 C43 H43B 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
O1 C32 C31 109.26(18) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
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 C31 C32 113.51(18) . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
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 . . ?
Sc1 C4 H4 118.1 . . ?
C10 C4 Sc1 106.35(11) . . ?
C10 C4 H4 118.1 . . ?
C3 C4 Sc1 74.12(9) . . ?
C3 C4 C10 113.88(15) . . ?
C3 C4 H4 118.1 . . ?
Sc1 C1 H1 118.1 . . ?
C9 C1 Sc1 105.94(11) . . ?
C9 C1 H1 118.1 . . ?
C2 C1 Sc1 73.59(9) . . ?
C2 C1 C9 114.32(15) . . ?
C2 C1 H1 118.1 . . ?
Sc1 C2 H2 121.2 . . ?
C1 C2 Sc1 71.74(9) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 Sc1 74.06(10) . . ?
C3 C2 C1 117.41(15) . . ?
C3 C2 H2 121.2 . . ?
Sc1 C3 H3 121.5 . . ?
C4 C3 Sc1 70.85(9) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 Sc1 73.75(10) . . ?
C2 C3 C4 116.82(16) . . ?
C2 C3 H3 121.5 . . ?
C13 N2 Sc1 93.74(10) . . ?
C13 N2 C18 121.67(14) . . ?
C18 N2 Sc1 144.58(11) . . ?
C13 N1 Sc1 92.59(10) . . ?
C13 N1 C15 120.63(14) . . ?
C15 N1 Sc1 146.78(12) . . ?
N2 C18 H18 109.1 . . ?
N2 C18 C20 109.55(14) . . ?
N2 C18 C19 111.39(17) . . ?
C20 C18 H18 109.1 . . ?
C20 C18 C19 108.57(16) . . ?
C19 C18 H18 109.1 . . ?
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 . . ?
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 . . ?
H50A C50 H50B 109.2 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 C49 102.4(5) . . ?
C50 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
O7 C49 C50 104.0(5) . . ?
O7 C49 H49A 111.0 . . ?
O7 C49 H49B 111.0 . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C50 C51 C52 112.2(5) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 O7 102.5(5) . . ?
H52A C52 H52B 109.2 . . ?
O7 C52 H52A 111.3 . . ?
O7 C52 H52B 111.3 . . ?
C49 O7 C52 109.6(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 C21 C25 C24 -65.08(12) . . . . ?
Sc1 C21 C25 C30 122.54(17) . . . . ?
Sc1 C21 C22 C23 67.34(12) . . . . ?
Sc1 C21 C22 C27 -118.6(2) . . . . ?
Sc1 C25 C24 C23 -65.88(12) . . . . ?
Sc1 C25 C24 C29 119.5(2) . . . . ?
Sc1 C24 C23 C22 -67.04(13) . . . . ?
Sc1 C24 C23 C28 121.92(18) . . . . ?
Sc1 C13 N2 C18 179.83(19) . . . . ?
Sc1 C13 N1 C15 -179.99(18) . . . . ?
Sc1 C22 C23 C24 68.07(13) . . . . ?
Sc1 C22 C23 C28 -120.92(18) . . . . ?
Sc1 C4 C3 C2 59.51(14) . . . . ?
Sc1 C1 C2 C3 -60.21(14) . . . . ?
Sc1 C2 C3 C4 -57.99(13) . . . . ?
Sc1 N2 C18 C20 -13.2(3) . . . . ?
Sc1 N2 C18 C19 107.0(2) . . . . ?
K2 O4 C40 C39 -41.1(2) . . . . ?
K2 O4 C41 C42 58.3(2) . . . . ?
K2 O1 C33 C34 -53.5(2) . . . . ?
K2 O1 C32 C31 53.5(2) . . . . ?
K2 O3 C39 C40 -57.46(18) . . . . ?
K2 O3 C38 C37 46.9(2) . . . . ?
K2 O6 C47 C48 43.3(2) . . . . ?
K2 O6 C46 C45 -50.2(2) . . . . ?
K2 O2 C35 C36 52.3(2) . . . . ?
K2 O2 C34 C33 -45.8(2) . . . . ?
K2 O5 C45 C46 -44.2(2) . . . . ?
K2 O5 C44 C43 57.19(19) . . . . ?
K2 N4 C48 C47 48.33(17) . . . . ?
K2 N4 C36 C35 43.4(2) . . . . ?
K2 N4 C42 C41 35.8(2) . . . . ?
K2 N3 C37 C38 46.96(19) . . . . ?
K2 N3 C43 C44 38.3(2) . . . . ?
K2 N3 C31 C32 43.0(2) . . . . ?
O4 C40 C39 O3 67.0(2) . . . . ?
O4 C41 C42 N4 -63.8(3) . . . . ?
O1 C33 C34 O2 66.7(2) . . . . ?
O1 C32 C31 N3 -67.0(3) . . . . ?
O5 C45 C46 O6 61.6(3) . . . . ?
O5 C44 C43 N3 -66.0(2) . . . . ?
N4 C48 C47 O6 -64.0(2) . . . . ?
N4 C36 C35 O2 -65.0(2) . . . . ?
C10 C5 C6 C7 0.9(3) . . . . ?
C10 C9 C1 Sc1 38.86(16) . . . . ?
C10 C9 C1 C2 -40.0(2) . . . . ?
C10 C4 C3 Sc1 -101.19(13) . . . . ?
C10 C4 C3 C2 -41.7(2) . . . . ?
C8 C9 C1 Sc1 -139.69(15) . . . . ?
C8 C9 C1 C2 141.45(17) . . . . ?
C8 C7 C6 C5 -0.4(3) . . . . ?
C5 C10 C9 C8 0.8(2) . . . . ?
C5 C10 C9 C1 -177.85(15) . . . . ?
C5 C10 C4 Sc1 138.51(14) . . . . ?
C5 C10 C4 C3 -141.98(17) . . . . ?
N3 C37 C38 O3 -65.3(2) . . . . ?
C9 C10 C5 C6 -1.0(2) . . . . ?
C9 C10 C5 C12 174.03(16) . . . . ?
C9 C10 C4 Sc1 -39.13(16) . . . . ?
C9 C10 C4 C3 40.4(2) . . . . ?
C9 C8 C7 C6 0.1(3) . . . . ?
C9 C1 C2 Sc1 100.43(13) . . . . ?
C9 C1 C2 C3 40.2(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C7 C8 C9 C1 178.18(16) . . . . ?
C21 C25 C24 Sc1 65.11(12) . . . . ?
C21 C25 C24 C23 -0.8(2) . . . . ?
C21 C25 C24 C29 -175.38(19) . . . . ?
C21 C22 C23 Sc1 -68.48(13) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C21 C22 C23 C28 170.60(17) . . . . ?
C25 C21 C22 Sc1 -67.40(12) . . . . ?
C25 C21 C22 C23 -0.1(2) . . . . ?
C25 C21 C22 C27 173.97(19) . . . . ?
C25 C24 C23 Sc1 67.76(12) . . . . ?
C25 C24 C23 C22 0.7(2) . . . . ?
C25 C24 C23 C28 -170.32(17) . . . . ?
C11 C8 C9 C10 179.29(16) . . . . ?
C11 C8 C9 C1 -2.2(3) . . . . ?
C11 C8 C7 C6 -179.47(17) . . . . ?
C13 N2 C18 C20 167.13(17) . . . . ?
C13 N2 C18 C19 -72.7(2) . . . . ?
C22 C21 C25 Sc1 65.60(12) . . . . ?
C22 C21 C25 C24 0.5(2) . . . . ?
C22 C21 C25 C30 -171.87(17) . . . . ?
C12 C5 C6 C7 -174.19(17) . . . . ?
C48 N4 C36 C35 160.34(17) . . . . ?
C48 N4 C42 C41 -80.9(2) . . . . ?
C36 N4 C48 C47 -70.7(2) . . . . ?
C36 N4 C42 C41 157.37(19) . . . . ?
C30 C25 C24 Sc1 -123.00(19) . . . . ?
C30 C25 C24 C23 171.12(18) . . . . ?
C30 C25 C24 C29 -3.5(3) . . . . ?
C40 O4 C41 C42 -165.36(18) . . . . ?
C39 O3 C38 C37 174.91(17) . . . . ?
C47 O6 C46 C45 167.56(19) . . . . ?
C33 O1 C32 C31 -176.20(19) . . . . ?
C35 O2 C34 C33 175.93(17) . . . . ?
C41 O4 C40 C39 -176.36(18) . . . . ?
C45 O5 C44 C43 -169.37(18) . . . . ?
C14 C13 N2 Sc1 169.33(17) . . . . ?
C14 C13 N2 C18 -10.8(3) . . . . ?
C14 C13 N1 Sc1 -169.43(17) . . . . ?
C14 C13 N1 C15 10.6(3) . . . . ?
C44 O5 C45 C46 -176.48(18) . . . . ?
C46 O6 C47 C48 -175.29(17) . . . . ?
C42 N4 C48 C47 167.57(16) . . . . ?
C42 N4 C36 C35 -78.5(2) . . . . ?
C37 N3 C43 C44 -82.0(2) . . . . ?
C37 N3 C31 C32 162.1(2) . . . . ?
C16 C15 N1 Sc1 -102.6(2) . . . . ?
C16 C15 N1 C13 77.4(2) . . . . ?
C38 O3 C39 C40 171.25(17) . . . . ?
C26 C21 C25 Sc1 -119.87(18) . . . . ?
C26 C21 C25 C24 175.04(17) . . . . ?
C26 C21 C25 C30 2.7(3) . . . . ?
C26 C21 C22 Sc1 118.5(2) . . . . ?
C26 C21 C22 C23 -174.20(19) . . . . ?
C26 C21 C22 C27 -0.2(3) . . . . ?
C17 C15 N1 Sc1 19.0(3) . . . . ?
C17 C15 N1 C13 -160.99(17) . . . . ?
C34 O2 C35 C36 -170.62(17) . . . . ?
C29 C24 C23 Sc1 -117.56(19) . . . . ?
C29 C24 C23 C22 175.40(18) . . . . ?
C29 C24 C23 C28 4.4(3) . . . . ?
C43 N3 C37 C38 167.94(17) . . . . ?
C43 N3 C31 C32 -76.8(2) . . . . ?
C32 O1 C33 C34 175.05(19) . . . . ?
C27 C22 C23 Sc1 117.45(19) . . . . ?
C27 C22 C23 C24 -174.48(18) . . . . ?
C27 C22 C23 C28 -3.5(3) . . . . ?
C31 N3 C37 C38 -71.6(2) . . . . ?
C31 N3 C43 C44 156.87(18) . . . . ?
C4 C10 C5 C6 -178.60(16) . . . . ?
C4 C10 C5 C12 -3.5(3) . . . . ?
C4 C10 C9 C8 178.55(15) . . . . ?
C4 C10 C9 C1 -0.1(2) . . . . ?
C1 C2 C3 Sc1 59.00(13) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
N2 C13 N1 Sc1 7.47(16) . . . . ?
N2 C13 N1 C15 -172.53(16) . . . . ?
N1 C13 N2 Sc1 -7.57(16) . . . . ?
N1 C13 N2 C18 172.27(16) . . . . ?
C50 C49 O7 C52 19.4(12) . . . . ?
C50 C51 C52 O7 -18.1(13) . . . . ?
C49 C50 C51 C52 29.9(13) . . . . ?
C51 C50 C49 O7 -28.9(12) . . . . ?
C51 C52 O7 C49 -2.1(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 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.647
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_7940
_database_code_depnum_ccdc_archive 'CCDC 2156576'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_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         'C64 H100 K2 N4 O2 Sc2, C4 H10 O'
_chemical_formula_sum            'C68 H110 K2 N4 O3 Sc2'
_chemical_formula_weight         1199.71
_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'
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                   13.6050(5)
_cell_length_b                   17.5505(7)
_cell_length_c                   15.2757(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.663(4)
_cell_angle_gamma                90
_cell_volume                     3584.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13447
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.7890
_cell_measurement_theta_min      3.0510
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53137
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38035
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.505
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  24.00   0.50    2.43    --   -5.80  19.00 120.00  134
  2  ω    -32.00  33.00   0.50    2.43    --   -5.80  57.00-150.00  130
  3  ω     42.00  80.00   0.50    2.43    --   -5.80  57.00-150.00   76
  4  ω     51.00  83.00   0.50    2.43    --   -5.80  19.00 120.00   64
  5  ω    -80.00 -47.00   0.50    2.43    --    6.00 -19.00-150.00   66
  6  ω     23.00  49.00   0.50    2.43    --    6.00 -19.00-150.00   52
  7  ω     -5.00  72.00   0.50    2.43    --    6.00  37.00 150.00  154
;
_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      0.0426368000
_diffrn_orient_matrix_UB_12      0.0048403000
_diffrn_orient_matrix_UB_13      0.0340752000
_diffrn_orient_matrix_UB_21      -0.0214314000
_diffrn_orient_matrix_UB_22      0.0335199000
_diffrn_orient_matrix_UB_23      0.0143416000
_diffrn_orient_matrix_UB_31      -0.0231854000
_diffrn_orient_matrix_UB_32      -0.0221221000
_diffrn_orient_matrix_UB_33      0.0293561000
_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                6776
_reflns_number_total             8155
_reflns_odcompleteness_completeness 99.29
_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         0.469
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.052
_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)+(0.0548P)²+1.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1065
_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
 C33-C34 = O2-C34 = O2-C35 = C36-C35
 1.54 with sigma of 0.01
 O2-C33
 2.5 with sigma of 0.02
 C36-O2
 2.5 with sigma of 0.02
 C35-C34
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C36 \\sim C35 \\sim O2 \\sim C34 \\sim C33: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.5A
4. Others
 Fixed Sof: O2(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C3(H3), C1(H1), C2(H2), C16(H16), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C35(H35A,H35B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C17(H17A,H17B,
 H17C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C29(H29A,
 H29B,H29C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C),
 C25(H25A,H25B,H25C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C)
;
_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 0.76086(2) 0.32805(2) 0.47481(2) 0.02375(8) Uani 1 1 d . . . . .
K1 K 0.92655(3) 0.27541(2) 0.82511(3) 0.05015(12) Uani 1 1 d . . . . .
N2 N 0.78944(10) 0.44981(7) 0.43480(8) 0.0328(3) Uani 1 1 d . . . . .
O1 O 0.84500(10) 0.38644(7) 0.91957(8) 0.0529(3) Uani 1 1 d . . . . .
N1 N 0.86726(9) 0.35265(8) 0.38148(8) 0.0348(3) Uani 1 1 d . . . . .
C5 C 0.76334(10) 0.27603(9) 0.67040(9) 0.0314(3) Uani 1 1 d . . . . .
C4 C 0.76911(11) 0.35158(9) 0.63116(9) 0.0310(3) Uani 1 1 d . . . . .
H4 H 0.727786 0.392509 0.648774 0.037 Uiso 1 1 calc R U . . .
C11 C 0.86042(11) 0.42761(9) 0.39154(10) 0.0352(3) Uani 1 1 d . . . . .
C3 C 0.86800(11) 0.37109(9) 0.61306(10) 0.0345(3) Uani 1 1 d . . . . .
H3 H 0.893340 0.423446 0.619611 0.041 Uiso 1 1 calc R U . . .
C23 C 1.07948(11) 0.15233(9) 0.89473(10) 0.0347(3) Uani 1 1 d . . . . .
C10 C 0.82091(10) 0.21779(9) 0.63886(9) 0.0322(3) Uani 1 1 d . . . . .
C1 C 0.87188(11) 0.24013(9) 0.56599(10) 0.0325(3) Uani 1 1 d . . . . .
H1 H 0.904389 0.200400 0.536384 0.039 Uiso 1 1 calc R U . . .
C22 C 1.07419(10) 0.19727(9) 0.97035(10) 0.0333(3) Uani 1 1 d . . . . .
C2 C 0.91998(11) 0.31492(9) 0.57979(10) 0.0351(3) Uani 1 1 d . . . . .
H2 H 0.984132 0.325205 0.561664 0.042 Uiso 1 1 calc R U . . .
C6 C 0.70833(11) 0.25726(11) 0.73648(10) 0.0401(4) Uani 1 1 d . . . . .
H6 H 0.670637 0.294670 0.758032 0.048 Uiso 1 1 calc R U . . .
C21 C 1.11721(11) 0.26867(9) 0.95874(10) 0.0348(3) Uani 1 1 d . . . . .
C19 C 1.12633(12) 0.19497(10) 0.83643(10) 0.0384(4) Uani 1 1 d . . . . .
C16 C 0.77960(14) 0.53065(9) 0.45716(12) 0.0449(4) Uani 1 1 d . . . . .
H16 H 0.847025 0.551914 0.474259 0.054 Uiso 1 1 calc R U . . .
C9 C 0.82481(12) 0.14567(10) 0.67722(11) 0.0410(4) Uani 1 1 d . . . . .
H9 H 0.865856 0.108543 0.659564 0.049 Uiso 1 1 calc R U . . .
C7 C 0.70919(13) 0.18314(12) 0.77056(11) 0.0477(5) Uani 1 1 d . . . . .
H7 H 0.670024 0.171188 0.812507 0.057 Uiso 1 1 calc R U . . .
C20 C 1.15063(12) 0.26745(10) 0.87587(11) 0.0403(4) Uani 1 1 d . . . . .
C8 C 0.76762(13) 0.12820(11) 0.74221(11) 0.0478(4) Uani 1 1 d . . . . .
H8 H 0.769406 0.079335 0.766012 0.057 Uiso 1 1 calc R U . . .
C18 C 0.72753(17) 0.53821(11) 0.53585(13) 0.0574(5) Uani 1 1 d . . . . .
H18A H 0.664236 0.512459 0.523166 0.086 Uiso 1 1 calc R U . . .
H18B H 0.716972 0.591148 0.546959 0.086 Uiso 1 1 calc R U . . .
H18C H 0.768280 0.515833 0.587474 0.086 Uiso 1 1 calc R U . . .
C27 C 1.02362(13) 0.17367(13) 1.04641(13) 0.0537(5) Uani 1 1 d . . . . .
H27A H 1.042314 0.208196 1.095406 0.081 Uiso 1 1 calc R U . . .
H27B H 1.044092 0.122958 1.065054 0.081 Uiso 1 1 calc R U . . .
H27C H 0.952370 0.174898 1.027002 0.081 Uiso 1 1 calc R U . . .
C13 C 0.94492(13) 0.32053(11) 0.33758(12) 0.0471(4) Uani 1 1 d . . . . .
H13 H 1.004753 0.352472 0.352550 0.056 Uiso 1 1 calc R U . . .
C28 C 1.03228(14) 0.07472(11) 0.87603(16) 0.0589(5) Uani 1 1 d . . . . .
H28A H 1.036979 0.047077 0.930884 0.088 Uiso 1 1 calc R U . . .
H28B H 1.066640 0.047184 0.836484 0.088 Uiso 1 1 calc R U . . .
H28C H 0.963204 0.080562 0.848852 0.088 Uiso 1 1 calc R U . . .
C17 C 0.72413(19) 0.57703(11) 0.37855(15) 0.0632(6) Uani 1 1 d . . . . .
H17A H 0.751731 0.566159 0.326441 0.095 Uiso 1 1 calc R U . . .
H17B H 0.731335 0.630372 0.392149 0.095 Uiso 1 1 calc R U . . .
H17C H 0.654502 0.563682 0.367707 0.095 Uiso 1 1 calc R U . . .
C12 C 0.93263(16) 0.48313(13) 0.36046(17) 0.0646(6) Uani 1 1 d . . . . .
H12A H 0.999640 0.471834 0.389963 0.097 Uiso 1 1 calc R U . . .
H12B H 0.915754 0.534228 0.374578 0.097 Uiso 1 1 calc R U . . .
H12C H 0.928067 0.478393 0.297231 0.097 Uiso 1 1 calc R U . . .
C26 C 1.11522(15) 0.33753(11) 1.01720(14) 0.0583(6) Uani 1 1 d . . . . .
H26A H 1.169951 0.370583 1.011652 0.087 Uiso 1 1 calc R U . . .
H26B H 1.121196 0.321608 1.078081 0.087 Uiso 1 1 calc R U . . .
H26C H 1.053242 0.364286 0.999132 0.087 Uiso 1 1 calc R U . . .
C24 C 1.14018(16) 0.16882(16) 0.74548(12) 0.0669(6) Uani 1 1 d . . . . .
H24A H 1.179990 0.123303 0.751245 0.100 Uiso 1 1 calc R U . . .
H24B H 1.173331 0.207990 0.718039 0.100 Uiso 1 1 calc R U . . .
H24C H 1.076051 0.158523 0.709247 0.100 Uiso 1 1 calc R U . . .
C29 C 0.92527(19) 0.47590(13) 0.83816(16) 0.0695(6) Uani 1 1 d . . . . .
H29A H 0.891882 0.453969 0.783059 0.104 Uiso 1 1 calc R U . . .
H29B H 0.989058 0.451713 0.856443 0.104 Uiso 1 1 calc R U . . .
H29C H 0.934864 0.529456 0.830078 0.104 Uiso 1 1 calc R U . . .
C15 C 0.9716(2) 0.24119(14) 0.37168(19) 0.0783(7) Uani 1 1 d . . . . .
H15A H 0.999580 0.243319 0.434116 0.117 Uiso 1 1 calc R U . . .
H15B H 1.019675 0.219619 0.340056 0.117 Uiso 1 1 calc R U . . .
H15C H 0.912514 0.210111 0.362591 0.117 Uiso 1 1 calc R U . . .
C14 C 0.91320(19) 0.31944(18) 0.23674(14) 0.0802(8) Uani 1 1 d . . . . .
H14A H 0.859292 0.283919 0.220271 0.120 Uiso 1 1 calc R U . . .
H14B H 0.968833 0.304292 0.210184 0.120 Uiso 1 1 calc R U . . .
H14C H 0.891473 0.369417 0.216110 0.120 Uiso 1 1 calc R U . . .
C30 C 0.8639(2) 0.46451(13) 0.90708(18) 0.0785(7) Uani 1 1 d . . . . .
H30A H 0.898261 0.486102 0.962866 0.094 Uiso 1 1 calc R U . . .
H30B H 0.800849 0.491168 0.889837 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7644(2) 0.29421(17) 0.99769(18) 0.0852(8) Uani 1 1 d . . . . .
H32A H 0.734570 0.271388 0.941968 0.128 Uiso 1 1 calc R U . . .
H32B H 0.720021 0.288818 1.039414 0.128 Uiso 1 1 calc R U . . .
H32C H 0.826642 0.269308 1.020640 0.128 Uiso 1 1 calc R U . . .
C31 C 0.7823(3) 0.37410(16) 0.9842(2) 0.0955(9) Uani 1 1 d . . . . .
H31A H 0.718728 0.399579 0.964640 0.115 Uiso 1 1 calc R U . . .
H31B H 0.813648 0.396613 1.040471 0.115 Uiso 1 1 calc R U . . .
C25 C 1.19466(19) 0.33385(14) 0.83421(19) 0.0762(7) Uani 1 1 d . . . . .
H25A H 1.236368 0.315365 0.794542 0.114 Uiso 1 1 calc R U . . .
H25B H 1.233974 0.364218 0.880038 0.114 Uiso 1 1 calc R U . . .
H25C H 1.141751 0.364346 0.801464 0.114 Uiso 1 1 calc R U . . .
O2 O 0.9441(3) -0.0181(2) 0.5611(3) 0.0943(11) Uani 0.5 1 d D U P A -1
C35 C 1.0030(5) -0.0355(3) 0.6495(4) 0.0966(17) Uani 0.5 1 d D U P A -1
H35A H 1.038702 0.009494 0.674939 0.116 Uiso 0.5 1 calc R U P A -1
H35B H 1.051248 -0.075321 0.645108 0.116 Uiso 0.5 1 calc R U P A -1
C36 C 0.9300(5) -0.0615(3) 0.7067(4) 0.0978(18) Uani 0.5 1 d D U P A -1
H36A H 0.887829 -0.100689 0.676204 0.147 Uiso 0.5 1 calc R U P A -1
H36B H 0.889666 -0.019150 0.718378 0.147 Uiso 0.5 1 calc R U P A -1
H36C H 0.966261 -0.081151 0.762038 0.147 Uiso 0.5 1 calc R U P A -1
C33 C 0.9366(8) 0.0186(5) 0.4115(5) 0.146(3) Uani 0.5 1 d D U P A -1
H33A H 0.915848 -0.030998 0.388727 0.219 Uiso 0.5 1 calc R U P A -1
H33B H 0.967512 0.045314 0.368959 0.219 Uiso 0.5 1 calc R U P A -1
H33C H 0.879389 0.046664 0.422116 0.219 Uiso 0.5 1 calc R U P A -1
C34 C 1.0124(8) 0.0101(7) 0.4999(7) 0.109(2) Uani 0.5 1 d D U P A -1
H34A H 1.064101 -0.026805 0.494637 0.131 Uiso 0.5 1 calc R U P A -1
H34B H 1.043144 0.058433 0.519831 0.131 Uiso 0.5 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 N2 2.2758(12) . ?
Sc1 N1 2.2536(12) . ?
Sc1 C4 2.4058(14) . ?
Sc1 C11 2.6728(14) . ?
Sc1 C3 2.4528(14) . ?
Sc1 C23 2.5665(15) 4_565 ?
Sc1 C1 2.4133(15) . ?
Sc1 C22 2.5666(14) 4_565 ?
Sc1 C2 2.4549(14) . ?
Sc1 C21 2.5658(14) 4_565 ?
Sc1 C19 2.5592(15) 4_565 ?
Sc1 C20 2.5503(15) 4_565 ?
K1 O1 2.7752(13) . ?
K1 C5 2.9281(13) . ?
K1 C23 3.0508(15) . ?
K1 C10 3.1096(14) . ?
K1 C22 3.0313(15) . ?
K1 C6 3.0433(15) . ?
K1 C21 2.9916(14) . ?
K1 C19 3.0392(16) . ?
K1 C9 3.3238(18) . ?
K1 C7 3.3392(17) . ?
K1 C20 3.0066(16) . ?
K1 C8 3.4557(18) . ?
N2 C11 1.326(2) . ?
N2 C16 1.471(2) . ?
O1 C30 1.414(3) . ?
O1 C31 1.436(3) . ?
N1 C11 1.330(2) . ?
N1 C13 1.465(2) . ?
C5 C4 1.463(2) . ?
C5 C10 1.425(2) . ?
C5 C6 1.403(2) . ?
C4 H4 0.9800 . ?
C4 C3 1.463(2) . ?
C11 C12 1.521(2) . ?
C3 H3 0.9800 . ?
C3 C2 1.365(2) . ?
C23 C22 1.412(2) . ?
C23 C19 1.403(2) . ?
C23 C28 1.511(2) . ?
C10 C1 1.469(2) . ?
C10 C9 1.392(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.464(2) . ?
C22 C21 1.408(2) . ?
C22 C27 1.514(2) . ?
C2 H2 0.9800 . ?
C6 H6 0.9300 . ?
C6 C7 1.400(3) . ?
C21 C20 1.422(2) . ?
C21 C26 1.506(2) . ?
C19 C20 1.420(2) . ?
C19 C24 1.508(2) . ?
C16 H16 0.9800 . ?
C16 C18 1.510(3) . ?
C16 C17 1.529(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.404(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(3) . ?
C20 C25 1.504(3) . ?
C8 H8 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C15 1.507(3) . ?
C13 C14 1.521(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.473(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.444(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O2 C35 1.469(6) . ?
O2 C34 1.518(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.510(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.546(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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 C4 97.27(5) . . ?
N2 Sc1 C11 29.71(5) . . ?
N2 Sc1 C3 80.69(5) . . ?
N2 Sc1 C23 86.73(5) . 4_565 ?
N2 Sc1 C1 129.46(5) . . ?
N2 Sc1 C22 111.89(5) . 4_565 ?
N2 Sc1 C2 95.15(5) . . ?
N2 Sc1 C21 139.51(5) . 4_565 ?
N2 Sc1 C19 93.33(5) . 4_565 ?
N2 Sc1 C20 124.67(5) . 4_565 ?
N1 Sc1 N2 59.24(5) . . ?
N1 Sc1 C4 132.66(5) . . ?
N1 Sc1 C11 29.79(5) . . ?
N1 Sc1 C3 97.86(5) . . ?
N1 Sc1 C23 110.26(5) . 4_565 ?
N1 Sc1 C1 94.64(5) . . ?
N1 Sc1 C22 139.88(5) . 4_565 ?
N1 Sc1 C2 80.74(5) . . ?
N1 Sc1 C21 129.29(5) . 4_565 ?
N1 Sc1 C19 87.29(5) . 4_565 ?
N1 Sc1 C20 97.30(5) . 4_565 ?
C4 Sc1 C11 115.19(5) . . ?
C4 Sc1 C3 35.04(5) . . ?
C4 Sc1 C23 108.32(5) . 4_565 ?
C4 Sc1 C1 68.13(5) . . ?
C4 Sc1 C22 85.43(5) . 4_565 ?
C4 Sc1 C2 59.61(5) . . ?
C4 Sc1 C21 95.93(5) . 4_565 ?
C4 Sc1 C19 137.90(5) . 4_565 ?
C4 Sc1 C20 127.99(5) . 4_565 ?
C3 Sc1 C11 86.31(5) . . ?
C3 Sc1 C23 137.30(5) . 4_565 ?
C3 Sc1 C22 120.24(5) . 4_565 ?
C3 Sc1 C2 32.30(5) . . ?
C3 Sc1 C21 127.37(5) . 4_565 ?
C3 Sc1 C19 168.53(6) . 4_565 ?
C3 Sc1 C20 154.60(6) . 4_565 ?
C23 Sc1 C11 102.28(5) 4_565 . ?
C23 Sc1 C22 31.92(5) 4_565 4_565 ?
C1 Sc1 C11 111.99(5) . . ?
C1 Sc1 C3 59.42(5) . . ?
C1 Sc1 C23 143.59(5) . 4_565 ?
C1 Sc1 C22 114.53(5) . 4_565 ?
C1 Sc1 C2 35.00(5) . . ?
C1 Sc1 C21 90.95(5) . 4_565 ?
C1 Sc1 C19 130.64(6) . 4_565 ?
C1 Sc1 C20 99.12(6) . 4_565 ?
C22 Sc1 C11 133.37(5) 4_565 . ?
C2 Sc1 C11 84.77(5) . . ?
C2 Sc1 C23 167.92(5) . 4_565 ?
C2 Sc1 C22 138.57(5) . 4_565 ?
C2 Sc1 C21 124.36(5) . 4_565 ?
C2 Sc1 C19 159.09(6) . 4_565 ?
C2 Sc1 C20 132.55(6) . 4_565 ?
C21 Sc1 C11 146.21(5) 4_565 . ?
C21 Sc1 C23 52.77(5) 4_565 4_565 ?
C21 Sc1 C22 31.84(5) 4_565 4_565 ?
C19 Sc1 C11 93.33(5) 4_565 . ?
C19 Sc1 C23 31.78(5) 4_565 4_565 ?
C19 Sc1 C22 52.97(5) 4_565 4_565 ?
C19 Sc1 C21 53.19(5) 4_565 4_565 ?
C20 Sc1 C11 116.22(5) 4_565 . ?
C20 Sc1 C23 52.96(5) 4_565 4_565 ?
C20 Sc1 C22 53.13(5) 4_565 4_565 ?
C20 Sc1 C21 32.28(5) 4_565 4_565 ?
C20 Sc1 C19 32.27(6) 4_565 4_565 ?
O1 K1 C5 95.77(4) . . ?
O1 K1 C23 128.93(4) . . ?
O1 K1 C10 122.85(4) . . ?
O1 K1 C22 102.22(4) . . ?
O1 K1 C6 81.60(5) . . ?
O1 K1 C21 93.02(4) . . ?
O1 K1 C19 137.39(4) . . ?
O1 K1 C9 132.70(4) . . ?
O1 K1 C7 92.84(5) . . ?
O1 K1 C20 112.48(5) . . ?
O1 K1 C8 115.61(5) . . ?
C5 K1 C23 130.57(4) . . ?
C5 K1 C10 27.08(4) . . ?
C5 K1 C22 153.28(5) . . ?
C5 K1 C6 27.08(4) . . ?
C5 K1 C21 169.47(5) . . ?
C5 K1 C19 125.75(4) . . ?
C5 K1 C9 45.23(4) . . ?
C5 K1 C7 45.26(4) . . ?
C5 K1 C20 142.15(5) . . ?
C5 K1 C8 51.49(4) . . ?
C23 K1 C10 104.99(4) . . ?
C23 K1 C9 85.60(4) . . ?
C23 K1 C7 105.01(5) . . ?
C23 K1 C8 86.47(4) . . ?
C10 K1 C9 24.70(4) . . ?
C10 K1 C7 51.38(4) . . ?
C10 K1 C8 43.08(4) . . ?
C22 K1 C23 26.84(4) . . ?
C22 K1 C10 130.84(4) . . ?
C22 K1 C6 137.56(5) . . ?
C22 K1 C19 44.25(4) . . ?
C22 K1 C9 108.89(4) . . ?
C22 K1 C7 113.55(5) . . ?
C22 K1 C8 102.41(4) . . ?
C6 K1 C23 128.84(5) . . ?
C6 K1 C10 46.47(4) . . ?
C6 K1 C9 51.43(5) . . ?
C6 K1 C7 24.79(5) . . ?
C6 K1 C8 42.77(5) . . ?
C21 K1 C23 44.34(4) . . ?
C21 K1 C10 143.81(4) . . ?
C21 K1 C22 27.03(4) . . ?
C21 K1 C6 161.94(5) . . ?
C21 K1 C19 44.72(4) . . ?
C21 K1 C9 129.50(4) . . ?
C21 K1 C7 140.09(5) . . ?
C21 K1 C20 27.43(4) . . ?
C21 K1 C8 128.70(4) . . ?
C19 K1 C23 26.64(4) . . ?
C19 K1 C10 99.09(4) . . ?
C19 K1 C6 139.93(5) . . ?
C19 K1 C9 88.62(4) . . ?
C19 K1 C7 122.02(5) . . ?
C19 K1 C8 99.55(5) . . ?
C9 K1 C7 42.26(5) . . ?
C9 K1 C8 23.80(4) . . ?
C7 K1 C8 23.18(5) . . ?
C20 K1 C23 44.24(4) . . ?
C20 K1 C10 119.72(5) . . ?
C20 K1 C22 44.54(4) . . ?
C20 K1 C6 165.70(5) . . ?
C20 K1 C19 27.16(5) . . ?
C20 K1 C9 114.73(5) . . ?
C20 K1 C7 148.29(5) . . ?
C20 K1 C8 126.55(5) . . ?
C11 N2 Sc1 91.97(9) . . ?
C11 N2 C16 120.34(13) . . ?
C16 N2 Sc1 144.66(10) . . ?
C30 O1 K1 120.67(13) . . ?
C30 O1 C31 112.65(18) . . ?
C31 O1 K1 126.68(14) . . ?
C11 N1 Sc1 92.84(9) . . ?
C11 N1 C13 120.36(13) . . ?
C13 N1 Sc1 144.89(12) . . ?
C4 C5 K1 104.11(8) . . ?
C10 C5 K1 83.57(8) . . ?
C10 C5 C4 115.91(13) . . ?
C6 C5 K1 81.04(8) . . ?
C6 C5 C4 125.73(15) . . ?
C6 C5 C10 118.35(15) . . ?
Sc1 C4 H4 118.3 . . ?
C5 C4 Sc1 104.77(9) . . ?
C5 C4 H4 118.3 . . ?
C5 C4 C3 114.22(13) . . ?
C3 C4 Sc1 74.24(8) . . ?
C3 C4 H4 118.3 . . ?
N2 C11 Sc1 58.32(8) . . ?
N2 C11 N1 114.92(13) . . ?
N2 C11 C12 122.65(16) . . ?
N1 C11 Sc1 57.36(7) . . ?
N1 C11 C12 122.33(15) . . ?
C12 C11 Sc1 168.82(13) . . ?
Sc1 C3 H3 121.2 . . ?
C4 C3 Sc1 70.72(8) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 Sc1 73.94(9) . . ?
C2 C3 C4 117.33(14) . . ?
C2 C3 H3 121.2 . . ?
Sc1 C23 K1 127.21(6) 4_666 . ?
C22 C23 Sc1 74.04(8) . 4_666 ?
C22 C23 K1 75.81(8) . . ?
C22 C23 C28 125.05(16) . . ?
C19 C23 Sc1 73.82(9) . 4_666 ?
C19 C23 K1 76.22(9) . . ?
C19 C23 C22 108.62(14) . . ?
C19 C23 C28 126.02(16) . . ?
C28 C23 Sc1 123.28(11) . 4_666 ?
C28 C23 K1 109.51(10) . . ?
C5 C10 K1 69.34(7) . . ?
C5 C10 C1 115.52(13) . . ?
C1 C10 K1 113.79(9) . . ?
C9 C10 K1 86.30(9) . . ?
C9 C10 C5 119.38(14) . . ?
C9 C10 C1 125.10(15) . . ?
Sc1 C1 H1 118.4 . . ?
C10 C1 Sc1 105.97(9) . . ?
C10 C1 H1 118.4 . . ?
C2 C1 Sc1 74.05(8) . . ?
C2 C1 C10 113.02(13) . . ?
C2 C1 H1 118.4 . . ?
Sc1 C22 K1 128.04(6) 4_666 . ?
C23 C22 Sc1 74.04(8) . 4_666 ?
C23 C22 K1 77.35(8) . . ?
C23 C22 C27 125.07(16) . . ?
C21 C22 Sc1 74.05(8) . 4_666 ?
C21 C22 K1 74.92(8) . . ?
C21 C22 C23 107.99(14) . . ?
C21 C22 C27 126.78(15) . . ?
C27 C22 Sc1 121.36(10) . 4_666 ?
C27 C22 K1 110.60(10) . . ?
Sc1 C2 H2 121.5 . . ?
C3 C2 Sc1 73.77(9) . . ?
C3 C2 C1 116.90(13) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 Sc1 70.95(8) . . ?
C1 C2 H2 121.5 . . ?
K1 C6 H6 109.0 . . ?
C5 C6 K1 71.88(8) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 K1 89.51(10) . . ?
C7 C6 C5 121.12(17) . . ?
C7 C6 H6 119.4 . . ?
Sc1 C21 K1 129.82(6) 4_666 . ?
C22 C21 Sc1 74.11(8) . 4_666 ?
C22 C21 K1 78.06(8) . . ?
C22 C21 C20 107.91(13) . . ?
C22 C21 C26 125.88(17) . . ?
C20 C21 Sc1 73.26(8) . 4_666 ?
C20 C21 K1 76.87(8) . . ?
C20 C21 C26 125.71(17) . . ?
C26 C21 Sc1 124.83(10) . 4_666 ?
C26 C21 K1 105.33(9) . . ?
Sc1 C19 K1 128.00(6) 4_666 . ?
C23 C19 Sc1 74.40(8) . 4_666 ?
C23 C19 K1 77.14(9) . . ?
C23 C19 C20 107.81(14) . . ?
C23 C19 C24 124.84(18) . . ?
C20 C19 Sc1 73.52(8) . 4_666 ?
C20 C19 K1 75.14(9) . . ?
C20 C19 C24 127.20(18) . . ?
C24 C19 Sc1 121.39(11) . 4_666 ?
C24 C19 K1 110.60(11) . . ?
N2 C16 H16 108.0 . . ?
N2 C16 C18 110.23(14) . . ?
N2 C16 C17 112.58(15) . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 110.02(17) . . ?
C17 C16 H16 108.0 . . ?
K1 C9 H9 118.7 . . ?
C10 C9 K1 69.00(9) . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.89(17) . . ?
C8 C9 K1 83.37(11) . . ?
C8 C9 H9 119.6 . . ?
K1 C7 H7 122.1 . . ?
C6 C7 K1 65.69(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 K1 83.19(10) . . ?
C8 C7 C6 120.12(15) . . ?
C8 C7 H7 119.9 . . ?
Sc1 C20 K1 129.82(6) 4_666 . ?
C21 C20 Sc1 74.46(8) . 4_666 ?
C21 C20 K1 75.70(9) . . ?
C21 C20 C25 125.65(19) . . ?
C19 C20 Sc1 74.21(9) . 4_666 ?
C19 C20 K1 77.70(9) . . ?
C19 C20 C21 107.66(14) . . ?
C19 C20 C25 126.45(19) . . ?
C25 C20 Sc1 121.55(12) . 4_666 ?
C25 C20 K1 108.61(12) . . ?
K1 C8 H8 125.2 . . ?
C9 C8 K1 72.83(10) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 K1 73.63(10) . . ?
C7 C8 C9 119.98(17) . . ?
C7 C8 H8 120.0 . . ?
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 . . ?
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 . . ?
N1 C13 H13 108.1 . . ?
N1 C13 C15 110.19(15) . . ?
N1 C13 C14 112.03(16) . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 110.1(2) . . ?
C14 C13 H13 108.1 . . ?
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 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 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 . . ?
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 . . ?
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 C29 H29A 63.7 . . ?
K1 C29 H29B 64.0 . . ?
K1 C29 H29C 165.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 K1 85.08(13) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 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 . . ?
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 . . ?
O1 C30 C29 111.68(18) . . ?
O1 C30 H30A 109.3 . . ?
O1 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
O1 C31 C32 112.4(2) . . ?
O1 C31 H31A 109.1 . . ?
O1 C31 H31B 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 O2 C34 110.0(6) . . ?
O2 C35 H35A 110.3 . . ?
O2 C35 H35B 110.3 . . ?
O2 C35 C36 106.9(5) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O2 C34 C33 100.6(6) . . ?
O2 C34 H34A 111.7 . . ?
O2 C34 H34B 111.7 . . ?
C33 C34 H34A 111.7 . . ?
C33 C34 H34B 111.7 . . ?
H34A C34 H34B 109.4 . . ?

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 C11 N1 9.72(14) . . . . ?
Sc1 N2 C11 C12 -166.84(16) . . . . ?
Sc1 N2 C16 C18 -2.7(3) . . . . ?
Sc1 N2 C16 C17 -125.94(18) . . . . ?
Sc1 N1 C11 N2 -9.83(14) . . . . ?
Sc1 N1 C11 C12 166.75(16) . . . . ?
Sc1 N1 C13 C15 -6.6(3) . . . . ?
Sc1 N1 C13 C14 116.3(2) . . . . ?
Sc1 C4 C3 C2 -59.29(12) . . . . ?
Sc1 C3 C2 C1 -58.07(12) . . . . ?
Sc1 C23 C22 K1 136.14(5) 4_666 . . . ?
Sc1 C23 C22 C21 66.83(10) 4_666 . . . ?
Sc1 C23 C22 C27 -117.42(14) 4_666 . . . ?
Sc1 C23 C19 K1 -136.01(5) 4_666 . . . ?
Sc1 C23 C19 C20 -66.48(10) 4_666 . . . ?
Sc1 C23 C19 C24 117.68(16) 4_666 . . . ?
Sc1 C1 C2 C3 59.55(12) . . . . ?
Sc1 C22 C21 K1 137.80(4) 4_666 . . . ?
Sc1 C22 C21 C20 66.00(10) 4_666 . . . ?
Sc1 C22 C21 C26 -121.80(14) 4_666 . . . ?
Sc1 C21 C20 K1 139.18(5) 4_666 . . . ?
Sc1 C21 C20 C19 67.36(10) 4_666 . . . ?
Sc1 C21 C20 C25 -117.97(17) 4_666 . . . ?
Sc1 C19 C20 K1 -137.97(5) 4_666 . . . ?
Sc1 C19 C20 C21 -67.53(10) 4_666 . . . ?
Sc1 C19 C20 C25 117.85(18) 4_666 . . . ?
K1 O1 C30 C29 2.4(3) . . . . ?
K1 O1 C31 C32 0.5(4) . . . . ?
K1 C5 C4 Sc1 132.01(6) . . . . ?
K1 C5 C4 C3 52.93(13) . . . . ?
K1 C5 C10 C1 -107.32(11) . . . . ?
K1 C5 C10 C9 73.06(13) . . . . ?
K1 C5 C6 C7 -78.00(14) . . . . ?
K1 C23 C22 Sc1 -136.14(5) . . . 4_666 ?
K1 C23 C22 C21 -69.31(10) . . . . ?
K1 C23 C22 C27 106.44(14) . . . . ?
K1 C23 C19 Sc1 136.01(5) . . . 4_666 ?
K1 C23 C19 C20 69.53(10) . . . . ?
K1 C23 C19 C24 -106.31(16) . . . . ?
K1 C10 C1 Sc1 -112.96(7) . . . . ?
K1 C10 C1 C2 -33.85(15) . . . . ?
K1 C10 C9 C8 68.06(15) . . . . ?
K1 C22 C21 Sc1 -137.80(4) . . . 4_666 ?
K1 C22 C21 C20 -71.80(10) . . . . ?
K1 C22 C21 C26 100.40(14) . . . . ?
K1 C6 C7 C8 -65.63(15) . . . . ?
K1 C21 C20 Sc1 -139.18(5) . . . 4_666 ?
K1 C21 C20 C19 -71.82(10) . . . . ?
K1 C21 C20 C25 102.85(17) . . . . ?
K1 C19 C20 Sc1 137.97(5) . . . 4_666 ?
K1 C19 C20 C21 70.44(10) . . . . ?
K1 C19 C20 C25 -104.18(17) . . . . ?
K1 C9 C8 C7 58.75(15) . . . . ?
K1 C7 C8 C9 -58.35(15) . . . . ?
K1 C29 C30 O1 -1.65(19) . . . . ?
C5 C4 C3 Sc1 99.41(11) . . . . ?
C5 C4 C3 C2 40.12(18) . . . . ?
C5 C10 C1 Sc1 -35.47(14) . . . . ?
C5 C10 C1 C2 43.64(17) . . . . ?
C5 C10 C9 K1 -63.76(11) . . . . ?
C5 C10 C9 C8 4.3(2) . . . . ?
C5 C6 C7 K1 68.38(13) . . . . ?
C5 C6 C7 C8 2.7(2) . . . . ?
C4 C5 C10 K1 102.59(11) . . . . ?
C4 C5 C10 C1 -4.72(18) . . . . ?
C4 C5 C10 C9 175.65(13) . . . . ?
C4 C5 C6 K1 -100.99(13) . . . . ?
C4 C5 C6 C7 -178.99(14) . . . . ?
C4 C3 C2 Sc1 57.62(12) . . . . ?
C4 C3 C2 C1 -0.4(2) . . . . ?
C11 N2 C16 C18 -156.12(16) . . . . ?
C11 N2 C16 C17 80.6(2) . . . . ?
C11 N1 C13 C15 152.31(18) . . . . ?
C11 N1 C13 C14 -84.8(2) . . . . ?
C23 C22 C21 Sc1 -66.82(10) . . . 4_666 ?
C23 C22 C21 K1 70.98(10) . . . . ?
C23 C22 C21 C20 -0.82(16) . . . . ?
C23 C22 C21 C26 171.38(14) . . . . ?
C23 C19 C20 Sc1 67.07(10) . . . 4_666 ?
C23 C19 C20 K1 -70.90(10) . . . . ?
C23 C19 C20 C21 -0.46(17) . . . . ?
C23 C19 C20 C25 -175.08(17) . . . . ?
C10 C5 C4 Sc1 42.36(13) . . . . ?
C10 C5 C4 C3 -36.72(17) . . . . ?
C10 C5 C6 K1 77.65(11) . . . . ?
C10 C5 C6 C7 -0.3(2) . . . . ?
C10 C1 C2 Sc1 -100.92(11) . . . . ?
C10 C1 C2 C3 -41.37(18) . . . . ?
C10 C9 C8 K1 -60.67(14) . . . . ?
C10 C9 C8 C7 -1.9(2) . . . . ?
C1 C10 C9 K1 116.65(14) . . . . ?
C1 C10 C9 C8 -175.29(14) . . . . ?
C22 C23 C19 Sc1 66.43(10) . . . 4_666 ?
C22 C23 C19 K1 -69.58(10) . . . . ?
C22 C23 C19 C20 -0.04(17) . . . . ?
C22 C23 C19 C24 -175.89(15) . . . . ?
C22 C21 C20 Sc1 -66.56(10) . . . 4_666 ?
C22 C21 C20 K1 72.62(10) . . . . ?
C22 C21 C20 C19 0.80(16) . . . . ?
C22 C21 C20 C25 175.47(16) . . . . ?
C6 C5 C4 Sc1 -138.97(12) . . . . ?
C6 C5 C4 C3 141.95(14) . . . . ?
C6 C5 C10 K1 -76.18(12) . . . . ?
C6 C5 C10 C1 176.50(12) . . . . ?
C6 C5 C10 C9 -3.1(2) . . . . ?
C6 C7 C8 K1 56.73(14) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C19 C23 C22 Sc1 -66.29(10) . . . 4_666 ?
C19 C23 C22 K1 69.85(10) . . . . ?
C19 C23 C22 C21 0.54(16) . . . . ?
C19 C23 C22 C27 176.29(14) . . . . ?
C16 N2 C11 Sc1 165.00(16) . . . . ?
C16 N2 C11 N1 174.73(14) . . . . ?
C16 N2 C11 C12 -1.8(2) . . . . ?
C9 C10 C1 Sc1 144.13(13) . . . . ?
C9 C10 C1 C2 -136.76(15) . . . . ?
C27 C22 C21 Sc1 117.52(15) . . . 4_666 ?
C27 C22 C21 K1 -104.68(14) . . . . ?
C27 C22 C21 C20 -176.48(14) . . . . ?
C27 C22 C21 C26 -4.3(2) . . . . ?
C13 N1 C11 Sc1 -168.04(16) . . . . ?
C13 N1 C11 N2 -177.87(14) . . . . ?
C13 N1 C11 C12 -1.3(2) . . . . ?
C28 C23 C22 Sc1 119.77(15) . . . 4_666 ?
C28 C23 C22 K1 -104.09(15) . . . . ?
C28 C23 C22 C21 -173.40(14) . . . . ?
C28 C23 C22 C27 2.4(2) . . . . ?
C28 C23 C19 Sc1 -119.70(15) . . . 4_666 ?
C28 C23 C19 K1 104.29(15) . . . . ?
C28 C23 C19 C20 173.82(15) . . . . ?
C28 C23 C19 C24 -2.0(3) . . . . ?
C26 C21 C20 Sc1 121.22(15) . . . 4_666 ?
C26 C21 C20 K1 -99.60(14) . . . . ?
C26 C21 C20 C19 -171.42(14) . . . . ?
C26 C21 C20 C25 3.3(3) . . . . ?
C24 C19 C20 Sc1 -117.21(17) . . . 4_666 ?
C24 C19 C20 K1 104.82(16) . . . . ?
C24 C19 C20 C21 175.26(16) . . . . ?
C24 C19 C20 C25 0.6(3) . . . . ?
C30 O1 C31 C32 -179.1(2) . . . . ?
C31 O1 C30 C29 -177.9(2) . . . . ?
C35 O2 C34 C33 176.1(7) . . . . ?
C34 O2 C35 C36 178.9(7) . . . . ?

_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 1.793
_oxdiff_exptl_absorpt_empirical_full_min 0.487
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2210604'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_8                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Some reflections below Theta(min) are ignored because they are affected by beamstop.
;
# Added during the CSD deposition process: Saturday 01 October 2022 10:01 AM
# end Validation Reply Form

_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H40 N2 Sc), 2(C18 H36 K N2 O6), C4 H8 O'
_chemical_formula_sum            'C96 H160 K2 N8 O13 Sc2'
_chemical_formula_weight         1802.43
_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'
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                   13.7946(3)
_cell_length_b                   18.3153(4)
_cell_length_c                   20.4944(4)
_cell_angle_alpha                85.122(2)
_cell_angle_beta                 85.020(2)
_cell_angle_gamma                88.474(2)
_cell_volume                     5138.76(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26684
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.0510
_cell_measurement_theta_min      2.1950
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43239
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.108
_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    -85.00 -59.00   0.50    5.49    --  -15.70 -37.00-150.00   52
  2  ω    -44.00  51.00   0.50    5.49    --  -15.70 -37.00-150.00  190
  3  ω    -73.00  -4.00   0.50    5.49    --   15.80 -57.00 -90.00  138
  4  ω    -16.00 101.00   0.50    5.49    --   15.80  57.00  90.00  234
  5  ω    -10.00  34.00   0.50    5.49    --   15.80  37.00 120.00   88
  6  ω     74.00 100.00   0.50    5.49    --   15.80  37.00 120.00   52
  7  ω    -24.00  86.00   0.50    5.49    --   15.80  77.00-150.00  220
  8  ω      4.00 103.00   0.50    5.49    --   15.80  57.00-180.00  198
  9  ω    -23.00  49.00   0.50    5.49    --   15.80  77.00   0.00  144
;
_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      0.0007962000
_diffrn_orient_matrix_UB_12      -0.0387346000
_diffrn_orient_matrix_UB_13      0.0058353000
_diffrn_orient_matrix_UB_21      -0.0152732000
_diffrn_orient_matrix_UB_22      0.0031987000
_diffrn_orient_matrix_UB_23      0.0336030000
_diffrn_orient_matrix_UB_31      -0.0493056000
_diffrn_orient_matrix_UB_32      -0.0008269000
_diffrn_orient_matrix_UB_33      -0.0072164000
_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                14966
_reflns_number_total             18137
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         18137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+1.6420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1048
_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:
 C4(H4), C49(H49), C3(H3), C50(H50), C59(H59), C2(H2), C47(H47), C48(H48),
 C62(H62), C1(H1), C16(H16), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B), C45(H45A,H45B), C88(H88A,H88B), C46(H46A,
 H46B), C34(H34A,H34B), C87(H87A,H87B), C33(H33A,H33B), C39(H39A,H39B),
 C29(H29A,H29B), C41(H41A,H41B), C42(H42A,H42B), C89(H89A,H89B), C40(H40A,H40B),
  C32(H32A,H32B), C31(H31A,H31B), C35(H35A,H35B), C76(H76A,H76B), C83(H83A,
 H83B), C90(H90A,H90B), C30(H30A,H30B), C75(H75A,H75B), C38(H38A,H38B),
 C36(H36A,H36B), C37(H37A,H37B), C81(H81A,H81B), C82(H82A,H82B), C91(H91A,H91B),
  C92(H92A,H92B), C79(H79A,H79B), C86(H86A,H86B), C85(H85A,H85B), C77(H77A,
 H77B), C78(H78A,H78B), C80(H80A,H80B), C96(H96A,H96B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B)
2.c Aromatic/amide H refined with riding coordinates:
 C54(H54), C51(H51), C5(H5), C52(H52), C53(H53), C7(H7), C8(H8), C6(H6)
2.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C61(H61A,H61B,H61C), C58(H58A,H58B,H58C), C70(H70A,H70B,
 H70C), C74(H74A,H74B,H74C), C60(H60A,H60B,H60C), C73(H73A,H73B,H73C), C71(H71A,
 H71B,H71C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C63(H63A,H63B,H63C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C15(H15A,
 H15B,H15C), C64(H64A,H64B,H64C)
;
_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
Sc2 Sc 0.23088(2) 1.12402(2) 0.15301(2) 0.02101(8) Uani 1 1 d . . . . .
Sc1 Sc 0.69506(2) 0.75579(2) 0.33156(2) 0.02254(8) Uani 1 1 d . . . . .
K1 K 1.20624(3) 0.59801(2) 0.01984(2) 0.02614(9) Uani 1 1 d . . . . .
K2 K 0.28724(3) 0.75054(2) 0.49914(2) 0.03086(10) Uani 1 1 d . . . . .
O6 O 1.32342(9) 0.47073(6) 0.03717(6) 0.0323(3) Uani 1 1 d . . . . .
O5 O 1.18081(9) 0.51110(7) 0.13886(6) 0.0333(3) Uani 1 1 d . . . . .
O4 O 1.36650(9) 0.68086(7) -0.03750(7) 0.0390(3) Uani 1 1 d . . . . .
O11 O 0.36367(10) 0.89272(7) 0.49698(7) 0.0390(3) Uani 1 1 d . . . . .
O2 O 1.12150(10) 0.56894(7) -0.09772(6) 0.0384(3) Uani 1 1 d . . . . .
O3 O 1.26045(10) 0.72145(7) 0.07881(7) 0.0407(3) Uani 1 1 d . . . . .
O12 O 0.45085(10) 0.77053(7) 0.56775(6) 0.0414(3) Uani 1 1 d . . . . .
O1 O 1.01127(9) 0.63832(8) 0.00480(7) 0.0428(3) Uani 1 1 d . . . . .
O10 O 0.30001(10) 0.60480(7) 0.46210(7) 0.0437(3) Uani 1 1 d . . . . .
O9 O 0.26302(11) 0.72647(8) 0.37286(6) 0.0428(3) Uani 1 1 d . . . . .
O7 O 0.09487(10) 0.81029(8) 0.52149(7) 0.0453(4) Uani 1 1 d . . . . .
N5 N 0.31261(10) 1.07901(7) 0.06520(7) 0.0255(3) Uani 1 1 d . . . . .
N6 N 0.15080(10) 1.08343(8) 0.07277(7) 0.0279(3) Uani 1 1 d . . . . .
O8 O 0.17454(11) 0.71229(10) 0.62004(7) 0.0609(5) Uani 1 1 d . . . . .
N2 N 0.70901(11) 0.86366(8) 0.37748(8) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.74663(11) 0.75881(9) 0.43448(7) 0.0326(4) Uani 1 1 d . . . . .
N4 N 1.33431(11) 0.54239(8) -0.09625(7) 0.0339(4) Uani 1 1 d . . . . .
N7 N 0.21513(11) 0.87386(9) 0.40856(8) 0.0365(4) Uani 1 1 d . . . . .
N3 N 1.07869(12) 0.65330(9) 0.13403(8) 0.0393(4) Uani 1 1 d . . . . .
C69 C 0.18241(13) 0.99986(9) 0.21308(8) 0.0288(4) Uani 1 1 d . . . . .
C55 C 0.18383(13) 1.27885(9) 0.20683(8) 0.0282(4) Uani 1 1 d . . . . .
C56 C 0.28665(13) 1.27272(9) 0.20558(8) 0.0263(4) Uani 1 1 d . . . . .
C67 C 0.21808(13) 1.09081(9) 0.27666(8) 0.0279(4) Uani 1 1 d . . . . .
C4 C 0.58743(13) 0.65618(10) 0.36221(8) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.613077 0.612315 0.386211 0.033 Uiso 1 1 calc R U . . .
C57 C 0.23184(13) 1.05870(9) 0.04145(8) 0.0269(4) Uani 1 1 d . . . . .
C68 C 0.14127(13) 1.05403(9) 0.25317(8) 0.0275(4) Uani 1 1 d . . . . .
C65 C 0.28464(14) 1.00293(9) 0.21251(8) 0.0304(4) Uani 1 1 d . . . . .
C10 C 0.53478(12) 0.64641(10) 0.30455(8) 0.0271(4) Uani 1 1 d . . . . .
C49 C 0.29085(14) 1.23646(9) 0.09241(8) 0.0292(4) Uani 1 1 d . . . . .
H49 H 0.331004 1.235383 0.050630 0.035 Uiso 1 1 calc R U . . .
C44 C 1.29399(13) 0.42410(9) 0.09465(9) 0.0303(4) Uani 1 1 d . . . . .
H44A H 1.346810 0.390392 0.105344 0.036 Uiso 1 1 calc R U . . .
H44B H 1.238683 0.395603 0.086467 0.036 Uiso 1 1 calc R U . . .
C3 C 0.54982(12) 0.71633(10) 0.40000(9) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.547675 0.712786 0.448086 0.036 Uiso 1 1 calc R U . . .
C50 C 0.33416(13) 1.22862(9) 0.15502(8) 0.0277(4) Uani 1 1 d . . . . .
H50 H 0.404615 1.219914 0.154514 0.033 Uiso 1 1 calc R U . . .
C66 C 0.30681(13) 1.05933(10) 0.25163(8) 0.0307(4) Uani 1 1 d . . . . .
C59 C 0.40847(13) 1.06613(10) 0.03203(9) 0.0306(4) Uani 1 1 d . . . . .
H59 H 0.415716 1.013918 0.025068 0.037 Uiso 1 1 calc R U . . .
C54 C 0.13385(15) 1.32106(10) 0.25251(9) 0.0370(5) Uani 1 1 d . . . . .
H54 H 0.066988 1.328342 0.251589 0.044 Uiso 1 1 calc R U . . .
C51 C 0.33396(16) 1.30699(10) 0.25146(9) 0.0367(5) Uani 1 1 d . . . . .
H51 H 0.401521 1.304404 0.250100 0.044 Uiso 1 1 calc R U . . .
C2 C 0.52357(12) 0.77893(11) 0.36520(10) 0.0338(4) Uani 1 1 d . . . . .
H2 H 0.502458 0.822822 0.387188 0.041 Uiso 1 1 calc R U . . .
C21 C 0.80316(13) 0.66835(10) 0.26638(9) 0.0328(4) Uani 1 1 d . . . . .
C9 C 0.50369(12) 0.71167(10) 0.26941(8) 0.0294(4) Uani 1 1 d . . . . .
C43 C 1.26716(13) 0.46926(10) 0.15056(9) 0.0326(4) Uani 1 1 d . . . . .
H43A H 1.256469 0.437697 0.190885 0.039 Uiso 1 1 calc R U . . .
H43B H 1.319803 0.501874 0.155531 0.039 Uiso 1 1 calc R U . . .
C47 C 0.13914(13) 1.23743(9) 0.15926(9) 0.0309(4) Uani 1 1 d . . . . .
H47 H 0.067969 1.235477 0.161908 0.037 Uiso 1 1 calc R U . . .
C48 C 0.19218(14) 1.24054(9) 0.09447(9) 0.0314(4) Uani 1 1 d . . . . .
H48 H 0.158162 1.243065 0.054276 0.038 Uiso 1 1 calc R U . . .
C20 C 0.86697(13) 0.71021(11) 0.29773(9) 0.0315(4) Uani 1 1 d . . . . .
C45 C 1.33702(14) 0.43086(10) -0.01956(9) 0.0348(4) Uani 1 1 d . . . . .
H45A H 1.274432 0.418262 -0.033234 0.042 Uiso 1 1 calc R U . . .
H45B H 1.373506 0.385839 -0.009766 0.042 Uiso 1 1 calc R U . . .
C5 C 0.51281(13) 0.57896(11) 0.28312(9) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.532776 0.535966 0.306056 0.042 Uiso 1 1 calc R U . . .
C88 C 0.35902(14) 0.93848(10) 0.43750(10) 0.0387(5) Uani 1 1 d . . . . .
H88A H 0.399681 0.917781 0.402398 0.046 Uiso 1 1 calc R U . . .
H88B H 0.382819 0.986750 0.443008 0.046 Uiso 1 1 calc R U . . .
C22 C 0.75840(13) 0.71576(12) 0.21971(9) 0.0362(5) Uani 1 1 d . . . . .
C62 C 0.05538(14) 1.07350(11) 0.04942(9) 0.0355(4) Uani 1 1 d . . . . .
H62 H 0.050514 1.022600 0.038864 0.043 Uiso 1 1 calc R U . . .
C52 C 0.28153(19) 1.34531(11) 0.29968(10) 0.0466(6) Uani 1 1 d . . . . .
H52 H 0.313886 1.365656 0.331527 0.056 Uiso 1 1 calc R U . . .
C11 C 0.72949(13) 0.83029(12) 0.43481(10) 0.0365(5) Uani 1 1 d . . . . .
C72 C 0.20543(17) 1.14590(10) 0.32715(9) 0.0401(5) Uani 1 1 d . . . . .
H72A H 0.264998 1.171700 0.327685 0.060 Uiso 1 1 calc R U . . .
H72B H 0.189032 1.121100 0.369692 0.060 Uiso 1 1 calc R U . . .
H72C H 0.154183 1.180124 0.316346 0.060 Uiso 1 1 calc R U . . .
N8 N 0.35474(15) 0.62869(10) 0.59563(10) 0.0574(5) Uani 1 1 d . . . . .
C1 C 0.53446(13) 0.78010(10) 0.29389(9) 0.0324(4) Uani 1 1 d . . . . .
H1 H 0.522691 0.826503 0.268044 0.039 Uiso 1 1 calc R U . . .
C53 C 0.18243(19) 1.35279(11) 0.29984(9) 0.0461(6) Uani 1 1 d . . . . .
H53 H 0.147502 1.378907 0.331374 0.055 Uiso 1 1 calc R U . . .
C19 C 0.86134(14) 0.78333(11) 0.27132(10) 0.0371(4) Uani 1 1 d . . . . .
C61 C 0.48538(14) 1.08580(11) 0.07614(9) 0.0371(4) Uani 1 1 d . . . . .
H61A H 0.477146 1.136319 0.085020 0.056 Uiso 1 1 calc R U . . .
H61B H 0.548945 1.078125 0.054509 0.056 Uiso 1 1 calc R U . . .
H61C H 0.478593 1.055368 0.116723 0.056 Uiso 1 1 calc R U . . .
C46 C 1.39155(15) 0.47753(11) -0.07341(10) 0.0395(5) Uani 1 1 d . . . . .
H46A H 1.451191 0.493486 -0.057687 0.047 Uiso 1 1 calc R U . . .
H46B H 1.409211 0.448388 -0.110156 0.047 Uiso 1 1 calc R U . . .
C7 C 0.42885(15) 0.63787(13) 0.19517(10) 0.0452(5) Uani 1 1 d . . . . .
H7 H 0.393207 0.635199 0.158983 0.054 Uiso 1 1 calc R U . . .
C8 C 0.44916(14) 0.70611(12) 0.21614(10) 0.0401(5) Uani 1 1 d . . . . .
H8 H 0.425769 0.748535 0.194062 0.048 Uiso 1 1 calc R U . . .
C34 C 1.27170(16) 0.52189(12) -0.14566(9) 0.0425(5) Uani 1 1 d . . . . .
H34A H 1.247095 0.473235 -0.132581 0.051 Uiso 1 1 calc R U . . .
H34B H 1.310563 0.519704 -0.187248 0.051 Uiso 1 1 calc R U . . .
C58 C 0.23162(16) 1.00741(11) -0.01279(9) 0.0404(5) Uani 1 1 d . . . . .
H58A H 0.291929 0.980019 -0.015654 0.061 Uiso 1 1 calc R U . . .
H58B H 0.224237 1.035454 -0.053874 0.061 Uiso 1 1 calc R U . . .
H58C H 0.178542 0.974263 -0.003210 0.061 Uiso 1 1 calc R U . . .
C70 C 0.35403(17) 0.94806(11) 0.18210(11) 0.0471(5) Uani 1 1 d . . . . .
H70A H 0.346862 0.949374 0.135839 0.071 Uiso 1 1 calc R U . . .
H70B H 0.339873 0.899859 0.202277 0.071 Uiso 1 1 calc R U . . .
H70C H 0.419597 0.959962 0.188799 0.071 Uiso 1 1 calc R U . . .
C87 C 0.25546(15) 0.94448(11) 0.42015(11) 0.0442(5) Uani 1 1 d . . . . .
H87A H 0.215757 0.965411 0.455571 0.053 Uiso 1 1 calc R U . . .
H87B H 0.252022 0.977725 0.380934 0.053 Uiso 1 1 calc R U . . .
C6 C 0.46157(14) 0.57487(12) 0.22806(10) 0.0422(5) Uani 1 1 d . . . . .
H6 H 0.449507 0.529489 0.213554 0.051 Uiso 1 1 calc R U . . .
C23 C 0.79390(14) 0.78668(12) 0.22277(9) 0.0401(5) Uani 1 1 d . . . . .
C74 C 0.12984(17) 0.94325(10) 0.18190(10) 0.0445(5) Uani 1 1 d . . . . .
H74A H 0.061649 0.955632 0.183700 0.067 Uiso 1 1 calc R U . . .
H74B H 0.139050 0.896149 0.205114 0.067 Uiso 1 1 calc R U . . .
H74C H 0.155111 0.941676 0.136882 0.067 Uiso 1 1 calc R U . . .
C16 C 0.68498(16) 0.94181(11) 0.37128(13) 0.0518(6) Uani 1 1 d . . . . .
H16 H 0.641663 0.952822 0.409823 0.062 Uiso 1 1 calc R U . . .
C60 C 0.42344(16) 1.11058(12) -0.03458(10) 0.0441(5) Uani 1 1 d . . . . .
H60A H 0.377252 1.095912 -0.063154 0.066 Uiso 1 1 calc R U . . .
H60B H 0.488263 1.101917 -0.053787 0.066 Uiso 1 1 calc R U . . .
H60C H 0.414204 1.161793 -0.028612 0.066 Uiso 1 1 calc R U . . .
C33 C 1.18688(17) 0.57391(12) -0.15544(9) 0.0446(5) Uani 1 1 d . . . . .
H33A H 1.209886 0.623646 -0.164350 0.054 Uiso 1 1 calc R U . . .
H33B H 1.153695 0.561514 -0.192724 0.054 Uiso 1 1 calc R U . . .
C39 C 1.44140(15) 0.64120(12) -0.07275(11) 0.0459(5) Uani 1 1 d . . . . .
H39A H 1.472603 0.606230 -0.042622 0.055 Uiso 1 1 calc R U . . .
H39B H 1.490291 0.674806 -0.093397 0.055 Uiso 1 1 calc R U . . .
C73 C 0.03529(14) 1.06654(12) 0.27419(10) 0.0434(5) Uani 1 1 d . . . . .
H73A H 0.017061 1.116413 0.261793 0.065 Uiso 1 1 calc R U . . .
H73B H 0.024508 1.057031 0.321012 0.065 Uiso 1 1 calc R U . . .
H73C H -0.003317 1.034139 0.253154 0.065 Uiso 1 1 calc R U . . .
C29 C 0.98855(16) 0.68628(13) 0.11011(11) 0.0514(6) Uani 1 1 d . . . . .
H29A H 1.002303 0.735078 0.089735 0.062 Uiso 1 1 calc R U . . .
H29B H 0.941176 0.691247 0.147387 0.062 Uiso 1 1 calc R U . . .
C41 C 1.05522(18) 0.59020(12) 0.18132(10) 0.0522(6) Uani 1 1 d . . . . .
H41A H 1.007663 0.560778 0.163869 0.063 Uiso 1 1 calc R U . . .
H41B H 1.025588 0.607910 0.221813 0.063 Uiso 1 1 calc R U . . .
C42 C 1.14173(18) 0.54248(12) 0.19665(10) 0.0507(6) Uani 1 1 d . . . . .
H42A H 1.190739 0.571436 0.213092 0.061 Uiso 1 1 calc R U . . .
H42B H 1.122378 0.503975 0.230358 0.061 Uiso 1 1 calc R U . . .
C89 C 0.45714(16) 0.89359(12) 0.52098(11) 0.0466(5) Uani 1 1 d . . . . .
H89A H 0.471922 0.943127 0.529758 0.056 Uiso 1 1 calc R U . . .
H89B H 0.506067 0.877550 0.488070 0.056 Uiso 1 1 calc R U . . .
C13 C 0.76092(15) 0.71494(13) 0.49643(9) 0.0431(5) Uani 1 1 d . . . . .
H13 H 0.713801 0.732441 0.530483 0.052 Uiso 1 1 calc R U . . .
C40 C 1.39876(16) 0.60187(12) -0.12385(10) 0.0447(5) Uani 1 1 d . . . . .
H40A H 1.362236 0.636732 -0.150941 0.054 Uiso 1 1 calc R U . . .
H40B H 1.451150 0.581664 -0.151967 0.054 Uiso 1 1 calc R U . . .
C32 C 1.03542(16) 0.61206(12) -0.10674(11) 0.0480(6) Uani 1 1 d . . . . .
H32A H 1.003168 0.595572 -0.142906 0.058 Uiso 1 1 calc R U . . .
H32B H 1.052327 0.662982 -0.117558 0.058 Uiso 1 1 calc R U . . .
C71 C 0.40580(15) 1.07930(13) 0.26912(11) 0.0489(6) Uani 1 1 d . . . . .
H71A H 0.454538 1.062865 0.237017 0.073 Uiso 1 1 calc R U . . .
H71B H 0.417159 1.056253 0.311693 0.073 Uiso 1 1 calc R U . . .
H71C H 0.408897 1.131524 0.269814 0.073 Uiso 1 1 calc R U . . .
C31 C 0.96902(15) 0.60539(12) -0.04598(12) 0.0494(6) Uani 1 1 d . . . . .
H31A H 0.907142 0.629380 -0.054005 0.059 Uiso 1 1 calc R U . . .
H31B H 0.957245 0.554072 -0.032697 0.059 Uiso 1 1 calc R U . . .
C26 C 0.79099(16) 0.58706(11) 0.27811(12) 0.0493(6) Uani 1 1 d . . . . .
H26A H 0.802422 0.571547 0.322765 0.074 Uiso 1 1 calc R U . . .
H26B H 0.836748 0.562701 0.248862 0.074 Uiso 1 1 calc R U . . .
H26C H 0.725999 0.574881 0.270213 0.074 Uiso 1 1 calc R U . . .
C25 C 0.93694(15) 0.68186(14) 0.34630(10) 0.0495(6) Uani 1 1 d . . . . .
H25A H 0.943405 0.717652 0.377180 0.074 Uiso 1 1 calc R U . . .
H25B H 0.999263 0.672541 0.323557 0.074 Uiso 1 1 calc R U . . .
H25C H 0.913003 0.637213 0.369300 0.074 Uiso 1 1 calc R U . . .
C35 C 1.13147(19) 0.70798(12) 0.16434(11) 0.0538(6) Uani 1 1 d . . . . .
H35A H 1.176538 0.682890 0.192838 0.065 Uiso 1 1 calc R U . . .
H35B H 1.085376 0.735693 0.191484 0.065 Uiso 1 1 calc R U . . .
C76 C 0.06995(16) 0.87787(13) 0.48694(13) 0.0577(6) Uani 1 1 d . . . . .
H76A H 0.097234 0.918193 0.506591 0.069 Uiso 1 1 calc R U . . .
H76B H -0.000234 0.884510 0.489596 0.069 Uiso 1 1 calc R U . . .
C83 C 0.2479(2) 0.65318(13) 0.35898(11) 0.0599(7) Uani 1 1 d . . . . .
H83A H 0.257953 0.649189 0.311973 0.072 Uiso 1 1 calc R U . . .
H83B H 0.181478 0.639618 0.373379 0.072 Uiso 1 1 calc R U . . .
C24 C 0.92220(16) 0.84396(13) 0.28980(14) 0.0595(7) Uani 1 1 d . . . . .
H24A H 0.903805 0.889328 0.266710 0.089 Uiso 1 1 calc R U . . .
H24B H 0.989685 0.833218 0.278213 0.089 Uiso 1 1 calc R U . . .
H24C H 0.911982 0.848061 0.336291 0.089 Uiso 1 1 calc R U . . .
C84 C 0.3161(2) 0.60327(14) 0.39312(13) 0.0609(7) Uani 1 1 d . . . . .
C90 C 0.45940(17) 0.84412(12) 0.58249(11) 0.0495(6) Uani 1 1 d . . . . .
H90A H 0.520048 0.849800 0.602030 0.059 Uiso 1 1 calc R U . . .
H90B H 0.406195 0.856920 0.613834 0.059 Uiso 1 1 calc R U . . .
C30 C 0.94499(15) 0.64306(14) 0.06171(12) 0.0548(6) Uani 1 1 d . . . . .
H30A H 0.930327 0.594205 0.081602 0.066 Uiso 1 1 calc R U . . .
H30B H 0.884681 0.666538 0.049293 0.066 Uiso 1 1 calc R U . . .
C75 C 0.10921(15) 0.87738(13) 0.41649(12) 0.0530(6) Uani 1 1 d . . . . .
H75A H 0.083788 0.835537 0.397980 0.064 Uiso 1 1 calc R U . . .
H75B H 0.086643 0.921367 0.392107 0.064 Uiso 1 1 calc R U . . .
O13 O 0.6945(2) 1.24586(12) 0.22042(14) 0.1172(9) Uani 1 1 d . . . . .
C27 C 0.69446(16) 0.69340(15) 0.16898(10) 0.0553(6) Uani 1 1 d . . . . .
H27A H 0.656770 0.651977 0.186943 0.083 Uiso 1 1 calc R U . . .
H27B H 0.734375 0.680506 0.130778 0.083 Uiso 1 1 calc R U . . .
H27C H 0.651551 0.733485 0.156946 0.083 Uiso 1 1 calc R U . . .
C38 C 1.40574(17) 0.72363(14) 0.00799(12) 0.0560(6) Uani 1 1 d . . . . .
H38A H 1.455350 0.755375 -0.014578 0.067 Uiso 1 1 calc R U . . .
H38B H 1.435642 0.691838 0.041196 0.067 Uiso 1 1 calc R U . . .
C36 C 1.18737(19) 0.76055(11) 0.11516(12) 0.0546(6) Uani 1 1 d . . . . .
H36A H 1.143418 0.785180 0.085597 0.066 Uiso 1 1 calc R U . . .
H36B H 1.216996 0.797400 0.137892 0.066 Uiso 1 1 calc R U . . .
C37 C 1.3266(2) 0.76850(12) 0.03956(12) 0.0583(6) Uani 1 1 d . . . . .
H37A H 1.353929 0.802218 0.066751 0.070 Uiso 1 1 calc R U . . .
H37B H 1.292758 0.796938 0.006131 0.070 Uiso 1 1 calc R U . . .
C81 C 0.25120(18) 0.85436(12) 0.34212(10) 0.0484(5) Uani 1 1 d . . . . .
H81A H 0.321440 0.858636 0.337248 0.058 Uiso 1 1 calc R U . . .
H81B H 0.224717 0.889595 0.309972 0.058 Uiso 1 1 calc R U . . .
C82 C 0.22598(19) 0.77871(13) 0.32696(10) 0.0543(6) Uani 1 1 d . . . . .
H82A H 0.155845 0.774657 0.328393 0.065 Uiso 1 1 calc R U . . .
H82B H 0.253284 0.769771 0.283062 0.065 Uiso 1 1 calc R U . . .
C63 C -0.02273(16) 1.08884(16) 0.10271(13) 0.0645(7) Uani 1 1 d . . . . .
H63A H -0.017214 1.053745 0.139822 0.097 Uiso 1 1 calc R U . . .
H63B H -0.085504 1.085233 0.086484 0.097 Uiso 1 1 calc R U . . .
H63C H -0.015307 1.137324 0.115832 0.097 Uiso 1 1 calc R U . . .
C14 C 0.86282(17) 0.72261(16) 0.51865(11) 0.0592(7) Uani 1 1 d . . . . .
H14A H 0.909580 0.699039 0.489496 0.089 Uiso 1 1 calc R U . . .
H14B H 0.865274 0.700000 0.562502 0.089 Uiso 1 1 calc R U . . .
H14C H 0.877609 0.773612 0.517907 0.089 Uiso 1 1 calc R U . . .
C18 C 0.6306(2) 0.96002(13) 0.31105(15) 0.0712(8) Uani 1 1 d . . . . .
H18A H 0.671959 0.950299 0.272505 0.107 Uiso 1 1 calc R U . . .
H18B H 0.611475 1.010901 0.308571 0.107 Uiso 1 1 calc R U . . .
H18C H 0.573721 0.930465 0.313735 0.107 Uiso 1 1 calc R U . . .
C91 C 0.47282(18) 0.72048(14) 0.62154(12) 0.0594(7) Uani 1 1 d . . . . .
H91A H 0.431422 0.731003 0.660473 0.071 Uiso 1 1 calc R U . . .
H91B H 0.540036 0.725552 0.630655 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7682(2) 0.85201(15) 0.17738(12) 0.0730(8) Uani 1 1 d . . . . .
H28A H 0.698770 0.859088 0.180117 0.110 Uiso 1 1 calc R U . . .
H28B H 0.791473 0.843697 0.133065 0.110 Uiso 1 1 calc R U . . .
H28C H 0.797848 0.894886 0.190021 0.110 Uiso 1 1 calc R U . . .
C17 C 0.77521(19) 0.98971(13) 0.36910(18) 0.0770(9) Uani 1 1 d . . . . .
H17A H 0.813599 0.972992 0.404526 0.115 Uiso 1 1 calc R U . . .
H17B H 0.755054 1.039762 0.373451 0.115 Uiso 1 1 calc R U . . .
H17C H 0.813338 0.986300 0.327960 0.115 Uiso 1 1 calc R U . . .
C12 C 0.72906(18) 0.87026(15) 0.49677(12) 0.0630(7) Uani 1 1 d . . . . .
H12A H 0.691146 0.914798 0.491846 0.094 Uiso 1 1 calc R U . . .
H12B H 0.794589 0.881644 0.504058 0.094 Uiso 1 1 calc R U . . .
H12C H 0.701180 0.839613 0.533598 0.094 Uiso 1 1 calc R U . . .
C15 C 0.74087(19) 0.63516(13) 0.49006(11) 0.0588(7) Uani 1 1 d . . . . .
H15A H 0.673736 0.630041 0.482582 0.088 Uiso 1 1 calc R U . . .
H15B H 0.754662 0.606623 0.529788 0.088 Uiso 1 1 calc R U . . .
H15C H 0.781489 0.618194 0.453760 0.088 Uiso 1 1 calc R U . . .
C92 C 0.45655(19) 0.64392(14) 0.60492(14) 0.0670(8) Uani 1 1 d . . . . .
H92A H 0.496508 0.635027 0.564954 0.080 Uiso 1 1 calc R U . . .
H92B H 0.478098 0.609882 0.639861 0.080 Uiso 1 1 calc R U . . .
C64 C 0.04053(19) 1.12421(15) -0.01187(13) 0.0697(8) Uani 1 1 d . . . . .
H64A H 0.043863 1.174254 -0.001748 0.105 Uiso 1 1 calc R U . . .
H64B H -0.022070 1.115855 -0.026673 0.105 Uiso 1 1 calc R U . . .
H64C H 0.090444 1.114483 -0.045834 0.105 Uiso 1 1 calc R U . . .
C79 C 0.1885(2) 0.63993(18) 0.64900(13) 0.0795(9) Uani 1 1 d . . . . .
H79A H 0.166997 0.604763 0.620751 0.095 Uiso 1 1 calc R U . . .
H79B H 0.150330 0.633530 0.691064 0.095 Uiso 1 1 calc R U . . .
C86 C 0.3487(2) 0.55876(13) 0.56669(15) 0.0760(9) Uani 1 1 d . . . . .
H86A H 0.283218 0.540550 0.576427 0.091 Uiso 1 1 calc R U . . .
H86B H 0.392748 0.523597 0.587380 0.091 Uiso 1 1 calc R U . . .
C85 C 0.37300(19) 0.56307(12) 0.49406(15) 0.0654(7) Uani 1 1 d . . . . .
H85A H 0.435642 0.585875 0.483121 0.078 Uiso 1 1 calc R U . . .
H85B H 0.377185 0.514112 0.479198 0.078 Uiso 1 1 calc R U . . .
C77 C 0.06345(17) 0.80797(17) 0.58880(12) 0.0645(7) Uani 1 1 d . . . . .
H77A H -0.004177 0.823922 0.594234 0.077 Uiso 1 1 calc R U . . .
H77B H 0.101877 0.840848 0.610316 0.077 Uiso 1 1 calc R U . . .
C78 C 0.07419(17) 0.7323(2) 0.61910(12) 0.0773(9) Uani 1 1 d . . . . .
H78A H 0.043511 0.729046 0.663644 0.093 Uiso 1 1 calc R U . . .
H78B H 0.041996 0.698754 0.594302 0.093 Uiso 1 1 calc R U . . .
C80 C 0.2939(2) 0.62721(16) 0.65838(13) 0.0734(8) Uani 1 1 d . . . . .
H80A H 0.315505 0.664599 0.684320 0.088 Uiso 1 1 calc R U . . .
H80B H 0.302347 0.580018 0.682729 0.088 Uiso 1 1 calc R U . . .
C96 C 0.6374(3) 1.19832(19) 0.1897(2) 0.1095(14) Uani 1 1 d . . . . .
H96A H 0.616738 1.222787 0.149192 0.131 Uiso 1 1 calc R U . . .
H96B H 0.579789 1.185022 0.218308 0.131 Uiso 1 1 calc R U . . .
C93 C 0.7845(3) 1.2083(2) 0.2294(3) 0.1337(18) Uani 1 1 d . . . . .
H93A H 0.834833 1.228284 0.197387 0.160 Uiso 1 1 calc R U . . .
H93B H 0.803874 1.213996 0.273031 0.160 Uiso 1 1 calc R U . . .
C94 C 0.7721(3) 1.1342(3) 0.2215(2) 0.1297(16) Uani 1 1 d . . . . .
H94A H 0.752802 1.107388 0.263220 0.156 Uiso 1 1 calc R U . . .
H94B H 0.831598 1.112335 0.202422 0.156 Uiso 1 1 calc R U . . .
C95 C 0.6930(3) 1.1345(3) 0.1758(2) 0.1282(15) Uani 1 1 d . . . . .
H95A H 0.719731 1.137455 0.130331 0.154 Uiso 1 1 calc R U . . .
H95B H 0.654038 1.090966 0.184807 0.154 Uiso 1 1 calc R U . . .
H84A H 0.304(2) 0.5560(17) 0.3840(14) 0.083(9) Uiso 1 1 d . . . . .
H84B H 0.382(2) 0.6187(15) 0.3794(13) 0.075(8) 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
Sc2 N5 2.2450(14) . ?
Sc2 N6 2.2460(14) . ?
Sc2 C69 2.5682(17) . ?
Sc2 C67 2.5472(16) . ?
Sc2 C57 2.6680(17) . ?
Sc2 C68 2.5654(17) . ?
Sc2 C65 2.5623(16) . ?
Sc2 C49 2.4383(17) . ?
Sc2 C50 2.4230(18) . ?
Sc2 C66 2.5456(16) . ?
Sc2 C47 2.4102(17) . ?
Sc2 C48 2.4278(16) . ?
Sc1 N2 2.2789(15) . ?
Sc1 N1 2.2892(14) . ?
Sc1 C4 2.3907(18) . ?
Sc1 C3 2.4333(18) . ?
Sc1 C2 2.4422(17) . ?
Sc1 C21 2.5424(17) . ?
Sc1 C20 2.5513(17) . ?
Sc1 C22 2.5416(17) . ?
Sc1 C11 2.6954(18) . ?
Sc1 C1 2.4266(17) . ?
Sc1 C19 2.5504(19) . ?
Sc1 C23 2.5394(18) . ?
K1 O6 2.8164(12) . ?
K1 O5 2.7977(12) . ?
K1 O4 2.8275(14) . ?
K1 O2 2.8627(13) . ?
K1 O3 2.8005(13) . ?
K1 O1 2.8058(13) . ?
K1 N4 3.0671(15) . ?
K1 N3 3.0315(16) . ?
K2 O11 2.8309(13) . ?
K2 O12 2.8086(13) . ?
K2 O10 2.8335(14) . ?
K2 O9 2.7121(13) . ?
K2 O7 2.8581(14) . ?
K2 O8 2.8532(15) . ?
K2 N7 3.0041(15) . ?
K2 N8 3.0359(17) . ?
O6 C44 1.430(2) . ?
O6 C45 1.421(2) . ?
O5 C43 1.426(2) . ?
O5 C42 1.419(2) . ?
O4 C39 1.427(2) . ?
O4 C38 1.418(2) . ?
O11 C88 1.425(2) . ?
O11 C89 1.420(2) . ?
O2 C33 1.422(2) . ?
O2 C32 1.425(2) . ?
O3 C36 1.416(3) . ?
O3 C37 1.421(3) . ?
O12 C90 1.416(2) . ?
O12 C91 1.421(2) . ?
O1 C31 1.420(3) . ?
O1 C30 1.425(3) . ?
O10 C84 1.414(3) . ?
O10 C85 1.420(3) . ?
O9 C83 1.420(3) . ?
O9 C82 1.402(2) . ?
O7 C76 1.422(3) . ?
O7 C77 1.407(3) . ?
N5 C57 1.328(2) . ?
N5 C59 1.456(2) . ?
N6 C57 1.328(2) . ?
N6 C62 1.460(2) . ?
O8 C79 1.421(3) . ?
O8 C78 1.424(3) . ?
N2 C11 1.327(3) . ?
N2 C16 1.458(3) . ?
N1 C11 1.325(3) . ?
N1 C13 1.469(2) . ?
N4 C46 1.474(2) . ?
N4 C34 1.465(3) . ?
N4 C40 1.469(3) . ?
N7 C87 1.467(3) . ?
N7 C75 1.456(3) . ?
N7 C81 1.478(3) . ?
N3 C29 1.472(3) . ?
N3 C41 1.468(3) . ?
N3 C35 1.464(3) . ?
C69 C68 1.417(2) . ?
C69 C65 1.412(3) . ?
C69 C74 1.498(3) . ?
C55 C56 1.418(3) . ?
C55 C54 1.390(2) . ?
C55 C47 1.470(3) . ?
C56 C50 1.467(2) . ?
C56 C51 1.390(3) . ?
C67 C68 1.411(3) . ?
C67 C66 1.413(3) . ?
C67 C72 1.502(2) . ?
C4 H4 0.9800 . ?
C4 C10 1.466(2) . ?
C4 C3 1.459(2) . ?
C57 C58 1.516(2) . ?
C68 C73 1.505(3) . ?
C65 C66 1.415(3) . ?
C65 C70 1.505(2) . ?
C10 C9 1.418(2) . ?
C10 C5 1.395(3) . ?
C49 H49 0.9800 . ?
C49 C50 1.456(2) . ?
C49 C48 1.358(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.485(3) . ?
C3 H3 0.9800 . ?
C3 C2 1.356(3) . ?
C50 H50 0.9800 . ?
C66 C71 1.504(3) . ?
C59 H59 0.9800 . ?
C59 C61 1.522(3) . ?
C59 C60 1.530(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.399(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.400(3) . ?
C2 H2 0.9800 . ?
C2 C1 1.454(3) . ?
C21 C20 1.412(3) . ?
C21 C22 1.408(3) . ?
C21 C26 1.499(3) . ?
C9 C1 1.475(3) . ?
C9 C8 1.391(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C47 H47 0.9800 . ?
C47 C48 1.457(3) . ?
C48 H48 0.9800 . ?
C20 C19 1.404(3) . ?
C20 C25 1.498(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.498(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C87 1.501(3) . ?
C22 C23 1.409(3) . ?
C22 C27 1.509(3) . ?
C62 H62 0.9800 . ?
C62 C63 1.505(3) . ?
C62 C64 1.523(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(3) . ?
C11 C12 1.518(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N8 C92 1.471(3) . ?
N8 C86 1.464(3) . ?
N8 C80 1.472(3) . ?
C1 H1 0.9800 . ?
C53 H53 0.9300 . ?
C19 C23 1.417(3) . ?
C19 C24 1.502(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.399(3) . ?
C7 C6 1.372(3) . ?
C8 H8 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.505(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C6 H6 0.9300 . ?
C23 C28 1.506(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C18 1.509(4) . ?
C16 C17 1.537(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.490(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.495(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.500(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.491(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.528(3) . ?
C13 C15 1.513(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.479(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.509(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C75 1.498(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.473(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C84 H84A 0.92(3) . ?
C84 H84B 0.97(3) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
O13 C96 1.411(4) . ?
O13 C93 1.422(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.485(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.502(3) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.498(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.493(4) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C85 1.493(4) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.478(4) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C95 1.416(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.396(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.497(5) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?

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
N5 Sc2 N6 59.36(5) . . ?
N5 Sc2 C69 96.59(5) . . ?
N5 Sc2 C67 135.54(5) . . ?
N5 Sc2 C57 29.81(5) . . ?
N5 Sc2 C68 128.64(5) . . ?
N5 Sc2 C65 83.57(5) . . ?
N5 Sc2 C49 79.10(5) . . ?
N5 Sc2 C50 95.65(6) . . ?
N5 Sc2 C66 104.85(6) . . ?
N5 Sc2 C47 128.88(6) . . ?
N5 Sc2 C48 94.24(6) . . ?
N6 Sc2 C69 83.01(6) . . ?
N6 Sc2 C67 131.51(6) . . ?
N6 Sc2 C57 29.82(5) . . ?
N6 Sc2 C68 99.65(6) . . ?
N6 Sc2 C65 101.17(6) . . ?
N6 Sc2 C49 97.22(6) . . ?
N6 Sc2 C50 131.81(6) . . ?
N6 Sc2 C66 132.89(6) . . ?
N6 Sc2 C47 95.55(6) . . ?
N6 Sc2 C48 80.58(6) . . ?
C69 Sc2 C57 86.92(5) . . ?
C67 Sc2 C69 53.16(6) . . ?
C67 Sc2 C57 139.46(5) . . ?
C67 Sc2 C68 32.03(6) . . ?
C67 Sc2 C65 53.20(5) . . ?
C68 Sc2 C69 32.06(5) . . ?
C68 Sc2 C57 114.60(6) . . ?
C65 Sc2 C69 31.95(6) . . ?
C65 Sc2 C57 89.90(5) . . ?
C65 Sc2 C68 52.97(5) . . ?
C49 Sc2 C69 174.74(6) . . ?
C49 Sc2 C67 128.42(6) . . ?
C49 Sc2 C57 90.69(5) . . ?
C49 Sc2 C68 152.18(6) . . ?
C49 Sc2 C65 143.48(6) . . ?
C49 Sc2 C66 124.78(6) . . ?
C50 Sc2 C69 144.03(6) . . ?
C50 Sc2 C67 95.78(6) . . ?
C50 Sc2 C57 118.36(6) . . ?
C50 Sc2 C68 126.13(6) . . ?
C50 Sc2 C65 117.26(6) . . ?
C50 Sc2 C49 34.86(6) . . ?
C50 Sc2 C66 91.00(6) . . ?
C50 Sc2 C48 59.40(6) . . ?
C66 Sc2 C69 53.16(6) . . ?
C66 Sc2 C67 32.22(6) . . ?
C66 Sc2 C57 120.08(6) . . ?
C66 Sc2 C68 53.13(6) . . ?
C66 Sc2 C65 32.17(6) . . ?
C47 Sc2 C69 125.90(6) . . ?
C47 Sc2 C67 95.08(6) . . ?
C47 Sc2 C57 117.00(6) . . ?
C47 Sc2 C68 96.98(6) . . ?
C47 Sc2 C65 147.49(6) . . ?
C47 Sc2 C49 59.34(6) . . ?
C47 Sc2 C50 67.50(6) . . ?
C47 Sc2 C66 122.49(6) . . ?
C47 Sc2 C48 35.05(6) . . ?
C48 Sc2 C69 152.11(6) . . ?
C48 Sc2 C67 128.18(6) . . ?
C48 Sc2 C57 89.89(6) . . ?
C48 Sc2 C68 130.61(6) . . ?
C48 Sc2 C65 175.89(7) . . ?
C48 Sc2 C49 32.42(6) . . ?
C48 Sc2 C66 146.46(6) . . ?
N2 Sc1 N1 58.57(6) . . ?
N2 Sc1 C4 130.49(6) . . ?
N2 Sc1 C3 95.85(6) . . ?
N2 Sc1 C2 80.94(6) . . ?
N2 Sc1 C21 138.17(6) . . ?
N2 Sc1 C20 107.27(6) . . ?
N2 Sc1 C22 131.08(7) . . ?
N2 Sc1 C11 29.45(6) . . ?
N2 Sc1 C1 97.02(6) . . ?
N2 Sc1 C19 86.06(6) . . ?
N2 Sc1 C23 98.93(7) . . ?
N1 Sc1 C4 94.46(6) . . ?
N1 Sc1 C3 78.89(6) . . ?
N1 Sc1 C2 95.25(6) . . ?
N1 Sc1 C21 109.85(6) . . ?
N1 Sc1 C20 86.03(6) . . ?
N1 Sc1 C22 138.99(6) . . ?
N1 Sc1 C11 29.40(6) . . ?
N1 Sc1 C1 129.74(6) . . ?
N1 Sc1 C19 94.95(6) . . ?
N1 Sc1 C23 126.85(6) . . ?
C4 Sc1 C3 35.18(6) . . ?
C4 Sc1 C2 59.44(6) . . ?
C4 Sc1 C21 87.78(6) . . ?
C4 Sc1 C20 111.48(6) . . ?
C4 Sc1 C22 97.12(6) . . ?
C4 Sc1 C11 112.29(6) . . ?
C4 Sc1 C1 67.66(6) . . ?
C4 Sc1 C19 140.88(6) . . ?
C4 Sc1 C23 128.85(7) . . ?
C3 Sc1 C2 32.29(6) . . ?
C3 Sc1 C21 122.70(6) . . ?
C3 Sc1 C20 140.19(6) . . ?
C3 Sc1 C22 128.56(6) . . ?
C3 Sc1 C11 84.13(6) . . ?
C3 Sc1 C19 171.22(6) . . ?
C3 Sc1 C23 154.26(7) . . ?
C2 Sc1 C21 140.45(6) . . ?
C2 Sc1 C20 170.89(6) . . ?
C2 Sc1 C22 124.37(6) . . ?
C2 Sc1 C11 84.92(6) . . ?
C2 Sc1 C19 156.09(7) . . ?
C2 Sc1 C23 130.78(6) . . ?
C21 Sc1 C20 32.18(6) . . ?
C21 Sc1 C11 130.98(6) . . ?
C21 Sc1 C19 53.37(6) . . ?
C20 Sc1 C11 100.29(6) . . ?
C22 Sc1 C21 32.16(6) . . ?
C22 Sc1 C20 53.15(6) . . ?
C22 Sc1 C11 147.01(6) . . ?
C22 Sc1 C19 53.45(6) . . ?
C1 Sc1 C3 59.26(6) . . ?
C1 Sc1 C2 34.76(6) . . ?
C1 Sc1 C21 115.56(6) . . ?
C1 Sc1 C20 144.02(6) . . ?
C1 Sc1 C22 90.88(6) . . ?
C1 Sc1 C11 113.44(6) . . ?
C1 Sc1 C19 129.10(7) . . ?
C1 Sc1 C23 97.92(6) . . ?
C19 Sc1 C20 31.95(6) . . ?
C19 Sc1 C11 93.57(6) . . ?
C23 Sc1 C21 53.26(6) . . ?
C23 Sc1 C20 53.03(6) . . ?
C23 Sc1 C22 32.19(7) . . ?
C23 Sc1 C11 118.25(7) . . ?
C23 Sc1 C19 32.32(6) . . ?
O6 K1 O4 91.95(4) . . ?
O6 K1 O2 99.76(4) . . ?
O6 K1 N4 59.42(4) . . ?
O6 K1 N3 120.86(4) . . ?
O5 K1 O6 61.47(4) . . ?
O5 K1 O4 130.98(4) . . ?
O5 K1 O2 124.38(4) . . ?
O5 K1 O3 93.95(4) . . ?
O5 K1 O1 99.10(4) . . ?
O5 K1 N4 120.14(4) . . ?
O5 K1 N3 60.10(4) . . ?
O4 K1 O2 98.81(4) . . ?
O4 K1 N4 60.08(4) . . ?
O4 K1 N3 120.00(4) . . ?
O2 K1 N4 59.89(4) . . ?
O2 K1 N3 119.78(4) . . ?
O3 K1 O6 116.83(4) . . ?
O3 K1 O4 60.39(4) . . ?
O3 K1 O2 137.05(4) . . ?
O3 K1 O1 98.40(4) . . ?
O3 K1 N4 120.06(4) . . ?
O3 K1 N3 60.06(5) . . ?
O1 K1 O6 139.64(4) . . ?
O1 K1 O4 123.92(4) . . ?
O1 K1 O2 60.42(4) . . ?
O1 K1 N4 119.80(4) . . ?
O1 K1 N3 59.85(4) . . ?
N3 K1 N4 179.65(5) . . ?
O11 K2 O10 151.11(4) . . ?
O11 K2 O7 89.80(4) . . ?
O11 K2 O8 111.17(5) . . ?
O11 K2 N7 59.44(4) . . ?
O11 K2 N8 119.96(5) . . ?
O12 K2 O11 60.89(4) . . ?
O12 K2 O10 106.62(4) . . ?
O12 K2 O7 128.47(4) . . ?
O12 K2 O8 90.35(4) . . ?
O12 K2 N7 119.66(4) . . ?
O12 K2 N8 60.21(5) . . ?
O10 K2 O7 115.88(4) . . ?
O10 K2 O8 93.93(5) . . ?
O10 K2 N7 121.13(4) . . ?
O10 K2 N8 60.72(5) . . ?
O9 K2 O11 106.87(4) . . ?
O9 K2 O12 133.73(5) . . ?
O9 K2 O10 61.20(4) . . ?
O9 K2 O7 93.22(4) . . ?
O9 K2 O8 132.43(5) . . ?
O9 K2 N7 60.74(4) . . ?
O9 K2 N8 121.37(5) . . ?
O7 K2 N7 59.36(4) . . ?
O7 K2 N8 118.53(5) . . ?
O8 K2 O7 60.07(4) . . ?
O8 K2 N7 118.48(5) . . ?
O8 K2 N8 59.19(6) . . ?
N7 K2 N8 177.48(6) . . ?
C44 O6 K1 113.94(10) . . ?
C45 O6 K1 113.57(10) . . ?
C45 O6 C44 111.57(13) . . ?
C43 O5 K1 110.51(10) . . ?
C42 O5 K1 120.08(11) . . ?
C42 O5 C43 110.95(14) . . ?
C39 O4 K1 115.95(11) . . ?
C38 O4 K1 112.33(12) . . ?
C38 O4 C39 111.09(16) . . ?
C88 O11 K2 116.57(11) . . ?
C89 O11 K2 113.73(11) . . ?
C89 O11 C88 111.63(15) . . ?
C33 O2 K1 114.66(11) . . ?
C33 O2 C32 111.34(15) . . ?
C32 O2 K1 111.86(11) . . ?
C36 O3 K1 118.27(12) . . ?
C36 O3 C37 112.59(16) . . ?
C37 O3 K1 115.42(12) . . ?
C90 O12 K2 112.33(11) . . ?
C90 O12 C91 111.48(16) . . ?
C91 O12 K2 120.48(12) . . ?
C31 O1 K1 114.99(11) . . ?
C31 O1 C30 112.17(16) . . ?
C30 O1 K1 119.39(12) . . ?
C84 O10 K2 111.32(13) . . ?
C84 O10 C85 110.6(2) . . ?
C85 O10 K2 111.73(13) . . ?
C83 O9 K2 117.41(12) . . ?
C82 O9 K2 124.39(12) . . ?
C82 O9 C83 113.17(16) . . ?
C76 O7 K2 119.10(12) . . ?
C77 O7 K2 112.18(13) . . ?
C77 O7 C76 112.35(19) . . ?
C57 N5 Sc2 93.02(10) . . ?
C57 N5 C59 121.81(14) . . ?
C59 N5 Sc2 145.15(11) . . ?
C57 N6 Sc2 92.97(10) . . ?
C57 N6 C62 121.60(15) . . ?
C62 N6 Sc2 145.33(12) . . ?
C79 O8 K2 116.34(16) . . ?
C79 O8 C78 112.2(2) . . ?
C78 O8 K2 113.82(12) . . ?
C11 N2 Sc1 92.95(12) . . ?
C11 N2 C16 120.74(18) . . ?
C16 N2 Sc1 144.30(14) . . ?
C11 N1 Sc1 92.55(11) . . ?
C11 N1 C13 119.66(16) . . ?
C13 N1 Sc1 144.43(13) . . ?
C46 N4 K1 109.68(10) . . ?
C34 N4 K1 108.94(11) . . ?
C34 N4 C46 109.13(15) . . ?
C34 N4 C40 110.39(16) . . ?
C40 N4 K1 108.00(11) . . ?
C40 N4 C46 110.67(16) . . ?
C87 N7 K2 112.09(11) . . ?
C87 N7 C81 109.09(16) . . ?
C75 N7 K2 109.36(12) . . ?
C75 N7 C87 110.36(16) . . ?
C75 N7 C81 111.50(17) . . ?
C81 N7 K2 104.32(11) . . ?
C29 N3 K1 109.52(11) . . ?
C41 N3 K1 107.69(11) . . ?
C41 N3 C29 109.76(17) . . ?
C35 N3 K1 109.29(12) . . ?
C35 N3 C29 109.93(16) . . ?
C35 N3 C41 110.62(17) . . ?
C68 C69 Sc2 73.86(10) . . ?
C68 C69 C74 127.51(18) . . ?
C65 C69 Sc2 73.80(10) . . ?
C65 C69 C68 107.86(16) . . ?
C65 C69 C74 124.35(17) . . ?
C74 C69 Sc2 122.97(12) . . ?
C56 C55 C47 115.54(15) . . ?
C54 C55 C56 118.86(17) . . ?
C54 C55 C47 125.59(18) . . ?
C55 C56 C50 115.54(15) . . ?
C51 C56 C55 119.04(17) . . ?
C51 C56 C50 125.42(17) . . ?
C68 C67 Sc2 74.69(9) . . ?
C68 C67 C66 108.07(15) . . ?
C68 C67 C72 124.71(17) . . ?
C66 C67 Sc2 73.83(9) . . ?
C66 C67 C72 126.66(17) . . ?
C72 C67 Sc2 124.14(11) . . ?
Sc1 C4 H4 118.0 . . ?
C10 C4 Sc1 106.43(11) . . ?
C10 C4 H4 118.0 . . ?
C3 C4 Sc1 74.00(10) . . ?
C3 C4 H4 118.0 . . ?
C3 C4 C10 114.09(15) . . ?
N5 C57 Sc2 57.17(8) . . ?
N5 C57 N6 113.68(15) . . ?
N5 C57 C58 123.25(16) . . ?
N6 C57 Sc2 57.22(8) . . ?
N6 C57 C58 122.91(16) . . ?
C58 C57 Sc2 168.38(13) . . ?
C69 C68 Sc2 74.08(10) . . ?
C69 C68 C73 127.39(17) . . ?
C67 C68 Sc2 73.28(10) . . ?
C67 C68 C69 108.06(16) . . ?
C67 C68 C73 124.25(16) . . ?
C73 C68 Sc2 123.42(12) . . ?
C69 C65 Sc2 74.26(9) . . ?
C69 C65 C66 108.07(15) . . ?
C69 C65 C70 123.89(18) . . ?
C66 C65 Sc2 73.27(9) . . ?
C66 C65 C70 127.60(18) . . ?
C70 C65 Sc2 124.36(12) . . ?
C9 C10 C4 115.91(15) . . ?
C5 C10 C4 125.08(16) . . ?
C5 C10 C9 119.00(16) . . ?
Sc2 C49 H49 121.3 . . ?
C50 C49 Sc2 71.99(9) . . ?
C50 C49 H49 121.3 . . ?
C48 C49 Sc2 73.37(10) . . ?
C48 C49 H49 121.3 . . ?
C48 C49 C50 117.23(16) . . ?
O6 C44 H44A 109.7 . . ?
O6 C44 H44B 109.7 . . ?
O6 C44 C43 109.66(14) . . ?
H44A C44 H44B 108.2 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
Sc1 C3 H3 121.6 . . ?
C4 C3 Sc1 70.81(10) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 Sc1 74.22(11) . . ?
C2 C3 C4 116.71(16) . . ?
C2 C3 H3 121.6 . . ?
Sc2 C50 H50 118.2 . . ?
C56 C50 Sc2 105.51(11) . . ?
C56 C50 H50 118.2 . . ?
C49 C50 Sc2 73.14(10) . . ?
C49 C50 C56 114.73(15) . . ?
C49 C50 H50 118.2 . . ?
C67 C66 Sc2 73.95(9) . . ?
C67 C66 C65 107.94(16) . . ?
C67 C66 C71 124.75(18) . . ?
C65 C66 Sc2 74.56(9) . . ?
C65 C66 C71 127.12(18) . . ?
C71 C66 Sc2 121.28(12) . . ?
N5 C59 H59 108.6 . . ?
N5 C59 C61 108.74(14) . . ?
N5 C59 C60 112.37(15) . . ?
C61 C59 H59 108.6 . . ?
C61 C59 C60 109.72(16) . . ?
C60 C59 H59 108.6 . . ?
C55 C54 H54 119.4 . . ?
C55 C54 C53 121.12(19) . . ?
C53 C54 H54 119.4 . . ?
C56 C51 H51 119.5 . . ?
C56 C51 C52 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
Sc1 C2 H2 121.2 . . ?
C3 C2 Sc1 73.49(10) . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.47(16) . . ?
C1 C2 Sc1 72.03(10) . . ?
C1 C2 H2 121.2 . . ?
C20 C21 Sc1 74.25(10) . . ?
C20 C21 C26 125.52(18) . . ?
C22 C21 Sc1 73.89(10) . . ?
C22 C21 C20 107.78(17) . . ?
C22 C21 C26 126.59(18) . . ?
C26 C21 Sc1 120.73(13) . . ?
C10 C9 C1 114.97(15) . . ?
C8 C9 C10 118.72(17) . . ?
C8 C9 C1 126.32(17) . . ?
O5 C43 C44 109.67(14) . . ?
O5 C43 H43A 109.7 . . ?
O5 C43 H43B 109.7 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
Sc2 C47 H47 118.1 . . ?
C55 C47 Sc2 106.55(11) . . ?
C55 C47 H47 118.1 . . ?
C48 C47 Sc2 73.13(9) . . ?
C48 C47 C55 114.10(16) . . ?
C48 C47 H47 118.1 . . ?
Sc2 C48 H48 121.5 . . ?
C49 C48 Sc2 74.22(10) . . ?
C49 C48 C47 116.95(16) . . ?
C49 C48 H48 121.5 . . ?
C47 C48 Sc2 71.82(9) . . ?
C47 C48 H48 121.5 . . ?
C21 C20 Sc1 73.56(10) . . ?
C21 C20 C25 126.73(19) . . ?
C19 C20 Sc1 73.99(10) . . ?
C19 C20 C21 108.61(16) . . ?
C19 C20 C25 124.41(18) . . ?
C25 C20 Sc1 123.06(12) . . ?
O6 C45 H45A 110.0 . . ?
O6 C45 H45B 110.0 . . ?
O6 C45 C46 108.63(15) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C10 C5 H5 119.4 . . ?
C6 C5 C10 121.17(18) . . ?
C6 C5 H5 119.4 . . ?
O11 C88 H88A 109.9 . . ?
O11 C88 H88B 109.9 . . ?
O11 C88 C87 109.15(16) . . ?
H88A C88 H88B 108.3 . . ?
C87 C88 H88A 109.9 . . ?
C87 C88 H88B 109.9 . . ?
C21 C22 Sc1 73.95(10) . . ?
C21 C22 C23 107.92(17) . . ?
C21 C22 C27 126.2(2) . . ?
C23 C22 Sc1 73.82(10) . . ?
C23 C22 C27 125.39(19) . . ?
C27 C22 Sc1 124.31(13) . . ?
N6 C62 H62 108.9 . . ?
N6 C62 C63 109.45(16) . . ?
N6 C62 C64 111.19(17) . . ?
C63 C62 H62 108.9 . . ?
C63 C62 C64 109.5(2) . . ?
C64 C62 H62 108.9 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.84(19) . . ?
C53 C52 H52 120.1 . . ?
N2 C11 Sc1 57.60(9) . . ?
N2 C11 C12 122.6(2) . . ?
N1 C11 Sc1 58.04(9) . . ?
N1 C11 N2 114.85(16) . . ?
N1 C11 C12 122.5(2) . . ?
C12 C11 Sc1 169.41(15) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C92 N8 K2 106.29(12) . . ?
C92 N8 C80 111.0(2) . . ?
C86 N8 K2 108.58(13) . . ?
C86 N8 C92 110.2(2) . . ?
C86 N8 C80 109.9(2) . . ?
C80 N8 K2 110.74(14) . . ?
Sc1 C1 H1 118.4 . . ?
C2 C1 Sc1 73.21(10) . . ?
C2 C1 C9 113.04(16) . . ?
C2 C1 H1 118.4 . . ?
C9 C1 Sc1 106.68(11) . . ?
C9 C1 H1 118.4 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 119.90(18) . . ?
C52 C53 H53 120.0 . . ?
C20 C19 Sc1 74.06(10) . . ?
C20 C19 C23 107.38(17) . . ?
C20 C19 C24 124.49(19) . . ?
C23 C19 Sc1 73.41(11) . . ?
C23 C19 C24 128.0(2) . . ?
C24 C19 Sc1 121.15(14) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N4 C46 C45 112.45(15) . . ?
N4 C46 H46A 109.1 . . ?
N4 C46 H46B 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.91(18) . . ?
C9 C8 C7 121.19(19) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N4 C34 H34A 108.8 . . ?
N4 C34 H34B 108.8 . . ?
N4 C34 C33 113.75(16) . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C87 C88 113.22(15) . . ?
N7 C87 H87A 108.9 . . ?
N7 C87 H87B 108.9 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.92(19) . . ?
C7 C6 H6 120.0 . . ?
C22 C23 Sc1 73.99(10) . . ?
C22 C23 C19 108.30(17) . . ?
C22 C23 C28 124.0(2) . . ?
C19 C23 Sc1 74.27(11) . . ?
C19 C23 C28 127.5(2) . . ?
C28 C23 Sc1 121.39(14) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C16 H16 107.9 . . ?
N2 C16 C18 109.70(18) . . ?
N2 C16 C17 112.60(18) . . ?
C18 C16 H16 107.9 . . ?
C18 C16 C17 110.6(2) . . ?
C17 C16 H16 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 C33 C34 109.21(15) . . ?
O2 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O4 C39 H39A 109.7 . . ?
O4 C39 H39B 109.7 . . ?
O4 C39 C40 109.66(16) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N3 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
N3 C29 C30 113.76(17) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
N3 C41 H41A 108.8 . . ?
N3 C41 H41B 108.8 . . ?
N3 C41 C42 113.78(19) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
O5 C42 C41 109.42(16) . . ?
O5 C42 H42A 109.8 . . ?
O5 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O11 C89 H89A 109.7 . . ?
O11 C89 H89B 109.7 . . ?
O11 C89 C90 109.91(17) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
N1 C13 H13 107.9 . . ?
N1 C13 C14 112.52(17) . . ?
N1 C13 C15 110.28(16) . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 110.1(2) . . ?
N4 C40 C39 113.25(17) . . ?
N4 C40 H40A 108.9 . . ?
N4 C40 H40B 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O2 C32 H32A 109.7 . . ?
O2 C32 H32B 109.7 . . ?
O2 C32 C31 109.90(16) . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O1 C31 C32 109.62(17) . . ?
O1 C31 H31A 109.7 . . ?
O1 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
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 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C35 H35A 108.9 . . ?
N3 C35 H35B 108.9 . . ?
N3 C35 C36 113.52(18) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
O7 C76 H76A 109.8 . . ?
O7 C76 H76B 109.8 . . ?
O7 C76 C75 109.22(18) . . ?
H76A C76 H76B 108.3 . . ?
C75 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
O9 C83 H83A 109.7 . . ?
O9 C83 H83B 109.7 . . ?
O9 C83 C84 109.8(2) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
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 . . ?
O10 C84 C83 111.2(2) . . ?
O10 C84 H84A 106.4(18) . . ?
O10 C84 H84B 108.9(16) . . ?
C83 C84 H84A 108.2(18) . . ?
C83 C84 H84B 108.4(16) . . ?
H84A C84 H84B 114(2) . . ?
O12 C90 C89 109.47(17) . . ?
O12 C90 H90A 109.8 . . ?
O12 C90 H90B 109.8 . . ?
C89 C90 H90A 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.2 . . ?
O1 C30 C29 109.93(18) . . ?
O1 C30 H30A 109.7 . . ?
O1 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N7 C75 C76 112.71(18) . . ?
N7 C75 H75A 109.0 . . ?
N7 C75 H75B 109.0 . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C96 O13 C93 106.4(3) . . ?
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 . . ?
O4 C38 H38A 109.8 . . ?
O4 C38 H38B 109.8 . . ?
O4 C38 C37 109.30(19) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
O3 C36 C35 109.47(17) . . ?
O3 C36 H36A 109.8 . . ?
O3 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O3 C37 C38 109.23(18) . . ?
O3 C37 H37A 109.8 . . ?
O3 C37 H37B 109.8 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
N7 C81 H81A 108.6 . . ?
N7 C81 H81B 108.6 . . ?
N7 C81 C82 114.70(18) . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
O9 C82 C81 109.93(17) . . ?
O9 C82 H82A 109.7 . . ?
O9 C82 H82B 109.7 . . ?
C81 C82 H82A 109.7 . . ?
C81 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
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 . . ?
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 . . ?
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 . . ?
O12 C91 H91A 109.8 . . ?
O12 C91 H91B 109.8 . . ?
O12 C91 C92 109.22(18) . . ?
H91A C91 H91B 108.3 . . ?
C92 C91 H91A 109.8 . . ?
C92 C91 H91B 109.8 . . ?
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 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 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 . . ?
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 . . ?
N8 C92 C91 114.2(2) . . ?
N8 C92 H92A 108.7 . . ?
N8 C92 H92B 108.7 . . ?
C91 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
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 . . ?
O8 C79 H79A 109.9 . . ?
O8 C79 H79B 109.9 . . ?
O8 C79 C80 109.1(2) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
N8 C86 H86A 108.7 . . ?
N8 C86 H86B 108.7 . . ?
N8 C86 C85 114.1(2) . . ?
H86A C86 H86B 107.6 . . ?
C85 C86 H86A 108.7 . . ?
C85 C86 H86B 108.7 . . ?
O10 C85 C86 109.6(2) . . ?
O10 C85 H85A 109.7 . . ?
O10 C85 H85B 109.7 . . ?
C86 C85 H85A 109.7 . . ?
C86 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
O7 C77 H77A 109.8 . . ?
O7 C77 H77B 109.8 . . ?
O7 C77 C78 109.6(2) . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 H77A 109.8 . . ?
C78 C77 H77B 109.8 . . ?
O8 C78 C77 110.2(2) . . ?
O8 C78 H78A 109.6 . . ?
O8 C78 H78B 109.6 . . ?
C77 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
N8 C80 C79 112.5(2) . . ?
N8 C80 H80A 109.1 . . ?
N8 C80 H80B 109.1 . . ?
C79 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
H80A C80 H80B 107.8 . . ?
O13 C96 H96A 109.8 . . ?
O13 C96 H96B 109.8 . . ?
O13 C96 C95 109.3(3) . . ?
H96A C96 H96B 108.3 . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
O13 C93 H93A 110.1 . . ?
O13 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
C94 C93 O13 108.1(3) . . ?
C94 C93 H93A 110.1 . . ?
C94 C93 H93B 110.1 . . ?
C93 C94 H94A 110.9 . . ?
C93 C94 H94B 110.9 . . ?
C93 C94 C95 104.1(4) . . ?
H94A C94 H94B 109.0 . . ?
C95 C94 H94A 110.9 . . ?
C95 C94 H94B 110.9 . . ?
C96 C95 C94 103.3(3) . . ?
C96 C95 H95A 111.1 . . ?
C96 C95 H95B 111.1 . . ?
C94 C95 H95A 111.1 . . ?
C94 C95 H95B 111.1 . . ?
H95A C95 H95B 109.1 . . ?

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 N5 C57 N6 9.42(15) . . . . ?
Sc2 N5 C57 C58 -166.13(15) . . . . ?
Sc2 N5 C59 C61 6.5(3) . . . . ?
Sc2 N5 C59 C60 -115.15(19) . . . . ?
Sc2 N6 C57 N5 -9.42(15) . . . . ?
Sc2 N6 C57 C58 166.15(15) . . . . ?
Sc2 N6 C62 C63 -9.7(3) . . . . ?
Sc2 N6 C62 C64 111.4(2) . . . . ?
Sc2 C69 C68 C67 -65.94(12) . . . . ?
Sc2 C69 C68 C73 120.19(18) . . . . ?
Sc2 C69 C65 C66 66.01(12) . . . . ?
Sc2 C69 C65 C70 -121.13(17) . . . . ?
Sc2 C67 C68 C69 66.47(12) . . . . ?
Sc2 C67 C68 C73 -119.41(17) . . . . ?
Sc2 C67 C66 C65 -67.40(12) . . . . ?
Sc2 C67 C66 C71 117.26(17) . . . . ?
Sc2 C65 C66 C67 66.99(11) . . . . ?
Sc2 C65 C66 C71 -117.81(18) . . . . ?
Sc2 C49 C50 C56 -99.68(14) . . . . ?
Sc2 C49 C48 C47 59.50(13) . . . . ?
Sc2 C47 C48 C49 -60.78(14) . . . . ?
Sc1 N2 C11 N1 10.04(17) . . . . ?
Sc1 N2 C11 C12 -167.44(17) . . . . ?
Sc1 N2 C16 C18 -0.9(3) . . . . ?
Sc1 N2 C16 C17 -124.6(2) . . . . ?
Sc1 N1 C11 N2 -9.99(17) . . . . ?
Sc1 N1 C11 C12 167.49(17) . . . . ?
Sc1 N1 C13 C14 129.5(2) . . . . ?
Sc1 N1 C13 C15 6.2(3) . . . . ?
Sc1 C4 C10 C9 -41.32(17) . . . . ?
Sc1 C4 C10 C5 139.53(15) . . . . ?
Sc1 C4 C3 C2 60.17(14) . . . . ?
Sc1 C3 C2 C1 58.89(15) . . . . ?
Sc1 C2 C1 C9 101.38(13) . . . . ?
Sc1 C21 C20 C19 -66.25(13) . . . . ?
Sc1 C21 C20 C25 119.30(18) . . . . ?
Sc1 C21 C22 C23 66.56(13) . . . . ?
Sc1 C21 C22 C27 -121.09(19) . . . . ?
Sc1 C20 C19 C23 -66.39(13) . . . . ?
Sc1 C20 C19 C24 117.16(19) . . . . ?
Sc1 C22 C23 C19 66.92(13) . . . . ?
Sc1 C22 C23 C28 -117.4(2) . . . . ?
Sc1 C19 C23 C22 -66.74(13) . . . . ?
Sc1 C19 C23 C28 117.8(2) . . . . ?
K1 O6 C44 C43 -41.77(16) . . . . ?
K1 O6 C45 C46 64.03(16) . . . . ?
K1 O5 C43 C44 -56.75(16) . . . . ?
K1 O5 C42 C41 45.1(2) . . . . ?
K1 O4 C39 C40 54.86(19) . . . . ?
K1 O4 C38 C37 -52.9(2) . . . . ?
K1 O2 C33 C34 57.25(18) . . . . ?
K1 O2 C32 C31 -50.49(19) . . . . ?
K1 O3 C36 C35 51.4(2) . . . . ?
K1 O3 C37 C38 -45.2(2) . . . . ?
K1 O1 C31 C32 -47.70(19) . . . . ?
K1 O1 C30 C29 48.2(2) . . . . ?
K1 N4 C46 C45 34.56(18) . . . . ?
K1 N4 C34 C33 40.2(2) . . . . ?
K1 N4 C40 C39 42.93(19) . . . . ?
K1 N3 C29 C30 42.8(2) . . . . ?
K1 N3 C41 C42 47.3(2) . . . . ?
K1 N3 C35 C36 41.8(2) . . . . ?
K2 O11 C88 C87 55.57(18) . . . . ?
K2 O11 C89 C90 -44.6(2) . . . . ?
K2 O12 C90 C89 -53.6(2) . . . . ?
K2 O12 C91 C92 41.6(3) . . . . ?
K2 O10 C84 C83 -48.5(3) . . . . ?
K2 O10 C85 C86 61.4(2) . . . . ?
K2 O9 C83 C84 -43.9(2) . . . . ?
K2 O9 C82 C81 30.0(3) . . . . ?
K2 O7 C76 C75 43.6(2) . . . . ?
K2 O7 C77 C78 -53.6(2) . . . . ?
K2 O8 C79 C80 55.7(3) . . . . ?
K2 O8 C78 C77 -45.4(3) . . . . ?
K2 N7 C87 C88 36.5(2) . . . . ?
K2 N7 C75 C76 50.5(2) . . . . ?
K2 N7 C81 C82 52.55(19) . . . . ?
K2 N8 C92 C91 50.9(2) . . . . ?
K2 N8 C86 C85 35.7(3) . . . . ?
K2 N8 C80 C79 40.8(3) . . . . ?
O6 C44 C43 O5 67.75(18) . . . . ?
O6 C45 C46 N4 -66.8(2) . . . . ?
O4 C39 C40 N4 -67.7(2) . . . . ?
O4 C38 C37 O3 66.3(2) . . . . ?
O11 C88 C87 N7 -61.6(2) . . . . ?
O11 C89 C90 O12 67.2(2) . . . . ?
O2 C32 C31 O1 66.9(2) . . . . ?
O12 C91 C92 N8 -64.3(3) . . . . ?
O9 C83 C84 O10 62.5(3) . . . . ?
O7 C76 C75 N7 -64.4(2) . . . . ?
O7 C77 C78 O8 68.0(3) . . . . ?
O8 C79 C80 N8 -65.4(3) . . . . ?
N4 C34 C33 O2 -67.5(2) . . . . ?
N7 C81 C82 O9 -58.1(3) . . . . ?
N3 C29 C30 O1 -61.6(2) . . . . ?
N3 C41 C42 O5 -63.5(3) . . . . ?
N3 C35 C36 O3 -63.4(3) . . . . ?
C69 C65 C66 Sc2 -66.67(12) . . . . ?
C69 C65 C66 C67 0.32(19) . . . . ?
C69 C65 C66 C71 175.52(17) . . . . ?
C55 C56 C50 Sc2 -40.65(16) . . . . ?
C55 C56 C50 C49 37.6(2) . . . . ?
C55 C56 C51 C52 1.9(3) . . . . ?
C55 C54 C53 C52 3.1(3) . . . . ?
C55 C47 C48 Sc2 100.98(13) . . . . ?
C55 C47 C48 C49 40.2(2) . . . . ?
C56 C55 C54 C53 -4.7(3) . . . . ?
C56 C55 C47 Sc2 37.14(17) . . . . ?
C56 C55 C47 C48 -41.4(2) . . . . ?
C56 C51 C52 C53 -3.6(3) . . . . ?
C4 C10 C9 C1 3.6(2) . . . . ?
C4 C10 C9 C8 -176.85(16) . . . . ?
C4 C10 C5 C6 179.37(18) . . . . ?
C4 C3 C2 Sc1 -58.36(14) . . . . ?
C4 C3 C2 C1 0.5(2) . . . . ?
C57 N5 C59 C61 -172.20(15) . . . . ?
C57 N5 C59 C60 66.1(2) . . . . ?
C57 N6 C62 C63 165.45(18) . . . . ?
C57 N6 C62 C64 -73.5(2) . . . . ?
C68 C69 C65 Sc2 -66.56(12) . . . . ?
C68 C69 C65 C66 -0.56(19) . . . . ?
C68 C69 C65 C70 172.31(16) . . . . ?
C68 C67 C66 Sc2 67.44(12) . . . . ?
C68 C67 C66 C65 0.04(19) . . . . ?
C68 C67 C66 C71 -175.30(16) . . . . ?
C65 C69 C68 Sc2 66.52(12) . . . . ?
C65 C69 C68 C67 0.58(19) . . . . ?
C65 C69 C68 C73 -173.29(17) . . . . ?
C10 C4 C3 Sc1 -101.20(14) . . . . ?
C10 C4 C3 C2 -41.0(2) . . . . ?
C10 C9 C1 Sc1 35.23(18) . . . . ?
C10 C9 C1 C2 -43.2(2) . . . . ?
C10 C9 C8 C7 -3.1(3) . . . . ?
C10 C5 C6 C7 -2.2(3) . . . . ?
C44 O6 C45 C46 -165.54(14) . . . . ?
C3 C4 C10 C9 38.1(2) . . . . ?
C3 C4 C10 C5 -141.01(18) . . . . ?
C3 C2 C1 Sc1 -59.65(15) . . . . ?
C3 C2 C1 C9 41.7(2) . . . . ?
C50 C56 C51 C52 -177.18(17) . . . . ?
C50 C49 C48 Sc2 -58.90(13) . . . . ?
C50 C49 C48 C47 0.6(2) . . . . ?
C66 C67 C68 Sc2 -66.86(12) . . . . ?
C66 C67 C68 C69 -0.38(19) . . . . ?
C66 C67 C68 C73 173.73(16) . . . . ?
C59 N5 C57 Sc2 179.27(17) . . . . ?
C59 N5 C57 N6 -171.31(15) . . . . ?
C59 N5 C57 C58 13.1(2) . . . . ?
C54 C55 C56 C50 -178.66(15) . . . . ?
C54 C55 C56 C51 2.2(2) . . . . ?
C54 C55 C47 Sc2 -141.43(15) . . . . ?
C54 C55 C47 C48 140.03(17) . . . . ?
C51 C56 C50 Sc2 138.46(15) . . . . ?
C51 C56 C50 C49 -143.28(17) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C21 C20 C19 Sc1 65.97(12) . . . . ?
C21 C20 C19 C23 -0.4(2) . . . . ?
C21 C20 C19 C24 -176.87(18) . . . . ?
C21 C22 C23 Sc1 -66.65(12) . . . . ?
C21 C22 C23 C19 0.3(2) . . . . ?
C21 C22 C23 C28 175.96(19) . . . . ?
C9 C10 C5 C6 0.2(3) . . . . ?
C43 O5 C42 C41 176.09(17) . . . . ?
C47 C55 C56 C50 2.7(2) . . . . ?
C47 C55 C56 C51 -176.50(15) . . . . ?
C47 C55 C54 C53 173.85(17) . . . . ?
C48 C49 C50 Sc2 59.62(14) . . . . ?
C48 C49 C50 C56 -40.1(2) . . . . ?
C20 C21 C22 Sc1 -67.09(12) . . . . ?
C20 C21 C22 C23 -0.5(2) . . . . ?
C20 C21 C22 C27 171.82(17) . . . . ?
C20 C19 C23 Sc1 66.83(13) . . . . ?
C20 C19 C23 C22 0.1(2) . . . . ?
C20 C19 C23 C28 -175.4(2) . . . . ?
C45 O6 C44 C43 -172.01(14) . . . . ?
C5 C10 C9 C1 -177.16(16) . . . . ?
C5 C10 C9 C8 2.4(3) . . . . ?
C88 O11 C89 C90 -179.01(17) . . . . ?
C22 C21 C20 Sc1 66.85(12) . . . . ?
C22 C21 C20 C19 0.6(2) . . . . ?
C22 C21 C20 C25 -173.85(18) . . . . ?
C62 N6 C57 Sc2 -177.25(18) . . . . ?
C62 N6 C57 N5 173.33(15) . . . . ?
C62 N6 C57 C58 -11.1(3) . . . . ?
C11 N2 C16 C18 -159.4(2) . . . . ?
C11 N2 C16 C17 76.9(3) . . . . ?
C11 N1 C13 C14 -78.3(2) . . . . ?
C11 N1 C13 C15 158.33(19) . . . . ?
C72 C67 C68 Sc2 121.21(16) . . . . ?
C72 C67 C68 C69 -172.31(16) . . . . ?
C72 C67 C68 C73 1.8(3) . . . . ?
C72 C67 C66 Sc2 -120.84(17) . . . . ?
C72 C67 C66 C65 171.77(16) . . . . ?
C72 C67 C66 C71 -3.6(3) . . . . ?
N8 C86 C85 O10 -68.0(3) . . . . ?
C1 C9 C8 C7 176.40(18) . . . . ?
C46 N4 C34 C33 159.95(17) . . . . ?
C46 N4 C40 C39 -77.1(2) . . . . ?
C8 C9 C1 Sc1 -144.24(16) . . . . ?
C8 C9 C1 C2 137.32(19) . . . . ?
C8 C7 C6 C5 1.6(3) . . . . ?
C34 N4 C46 C45 -84.71(19) . . . . ?
C34 N4 C40 C39 161.93(17) . . . . ?
C70 C65 C66 Sc2 120.81(18) . . . . ?
C70 C65 C66 C67 -172.20(17) . . . . ?
C70 C65 C66 C71 3.0(3) . . . . ?
C87 N7 C75 C76 -73.3(2) . . . . ?
C87 N7 C81 C82 172.49(17) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C74 C69 C68 Sc2 -119.47(18) . . . . ?
C74 C69 C68 C67 174.59(17) . . . . ?
C74 C69 C68 C73 0.7(3) . . . . ?
C74 C69 C65 Sc2 119.19(17) . . . . ?
C74 C69 C65 C66 -174.80(16) . . . . ?
C74 C69 C65 C70 -1.9(3) . . . . ?
C16 N2 C11 Sc1 167.6(2) . . . . ?
C16 N2 C11 N1 177.66(17) . . . . ?
C16 N2 C11 C12 0.2(3) . . . . ?
C33 O2 C32 C31 179.77(17) . . . . ?
C39 O4 C38 C37 175.40(18) . . . . ?
C29 N3 C41 C42 166.51(18) . . . . ?
C29 N3 C35 C36 -78.4(2) . . . . ?
C41 N3 C29 C30 -75.2(2) . . . . ?
C41 N3 C35 C36 160.18(18) . . . . ?
C42 O5 C43 C44 167.51(16) . . . . ?
C89 O11 C88 C87 -171.41(17) . . . . ?
C13 N1 C11 Sc1 -164.23(18) . . . . ?
C13 N1 C11 N2 -174.22(16) . . . . ?
C13 N1 C11 C12 3.3(3) . . . . ?
C40 N4 C46 C45 153.62(16) . . . . ?
C40 N4 C34 C33 -78.2(2) . . . . ?
C32 O2 C33 C34 -174.50(17) . . . . ?
C31 O1 C30 C29 -172.95(17) . . . . ?
C26 C21 C20 Sc1 -116.81(18) . . . . ?
C26 C21 C20 C19 176.94(18) . . . . ?
C26 C21 C20 C25 2.5(3) . . . . ?
C26 C21 C22 Sc1 116.62(19) . . . . ?
C26 C21 C22 C23 -176.82(18) . . . . ?
C26 C21 C22 C27 -4.5(3) . . . . ?
C25 C20 C19 Sc1 -119.43(18) . . . . ?
C25 C20 C19 C23 174.18(17) . . . . ?
C25 C20 C19 C24 -2.3(3) . . . . ?
C35 N3 C29 C30 162.88(19) . . . . ?
C35 N3 C41 C42 -72.0(2) . . . . ?
C76 O7 C77 C78 169.10(19) . . . . ?
C83 O9 C82 C81 -175.86(19) . . . . ?
C24 C19 C23 Sc1 -116.9(2) . . . . ?
C24 C19 C23 C22 176.38(19) . . . . ?
C24 C19 C23 C28 0.9(3) . . . . ?
C84 O10 C85 C86 -173.9(2) . . . . ?
C90 O12 C91 C92 176.4(2) . . . . ?
C30 O1 C31 C32 171.54(17) . . . . ?
C75 N7 C87 C88 158.71(18) . . . . ?
C75 N7 C81 C82 -65.4(2) . . . . ?
O13 C96 C95 C94 20.2(5) . . . . ?
O13 C93 C94 C95 27.9(6) . . . . ?
C27 C22 C23 Sc1 120.92(18) . . . . ?
C27 C22 C23 C19 -172.16(17) . . . . ?
C27 C22 C23 C28 3.5(3) . . . . ?
C38 O4 C39 C40 -175.30(17) . . . . ?
C36 O3 C37 C38 174.83(19) . . . . ?
C37 O3 C36 C35 -169.85(19) . . . . ?
C81 N7 C87 C88 -78.5(2) . . . . ?
C81 N7 C75 C76 165.34(18) . . . . ?
C82 O9 C83 C84 160.1(2) . . . . ?
C91 O12 C90 C89 167.78(19) . . . . ?
C92 N8 C86 C85 -80.4(3) . . . . ?
C92 N8 C80 C79 158.6(2) . . . . ?
C79 O8 C78 C77 179.8(2) . . . . ?
C86 N8 C92 C91 168.4(2) . . . . ?
C86 N8 C80 C79 -79.2(3) . . . . ?
C85 O10 C84 C83 -173.3(2) . . . . ?
C77 O7 C76 C75 177.71(19) . . . . ?
C78 O8 C79 C80 -170.7(2) . . . . ?
C80 N8 C92 C91 -69.6(3) . . . . ?
C80 N8 C86 C85 157.0(2) . . . . ?
C96 O13 C93 C94 -15.8(5) . . . . ?
C93 O13 C96 C95 -3.8(5) . . . . ?
C93 C94 C95 C96 -29.2(5) . . . . ?

_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 0.075 0.037 0.433 7.2 0.0 ?
2 0.000 0.500 0.500 220.7 59.1 ?
3 -0.075 0.963 0.567 7.2 0.0 ?
4 0.250 0.213 0.958 7.2 0.0 ?
5 0.399 0.033 0.835 11.7 1.0 ?
6 0.601 -0.033 0.165 11.7 1.0 ?
7 0.750 0.787 0.042 7.2 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 2.214
_oxdiff_exptl_absorpt_empirical_full_min 0.524
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2210607'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 N2 Sc, C18 H36 K N2 O6'
_chemical_formula_sum            'C50 H78 K N4 O6 Sc'
_chemical_formula_weight         915.22
_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'
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                   9.4070(2)
_cell_length_b                   15.5999(3)
_cell_length_c                   17.6211(3)
_cell_angle_alpha                91.7330(10)
_cell_angle_beta                 95.252(2)
_cell_angle_gamma                94.0910(10)
_cell_volume                     2566.69(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18554
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      30.4120
_cell_measurement_theta_min      2.8210
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69474
_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 reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0243
_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       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47258
_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         27.483
_diffrn_reflns_theta_min         2.372
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(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    -65.00  22.00   0.50    1.55    --   -1.70 -57.00-150.00  174
  2  ω    -22.00   4.00   0.50    1.55    --   -1.70 -77.00 -90.00   52
  3  ω    -71.00 -45.00   0.50    1.55    --   -1.70 -77.00 -90.00   52
  4  ω    -73.00  20.00   0.50    1.55    --   -1.70 -57.00  60.00  186
  5  ω    -10.00  31.00   0.50    1.55    --    1.90 -77.00 -30.00   82
  6  ω    -85.00   0.00   0.50    1.55    --    1.90 -37.00   0.00  170
  7  ω    -82.00 -21.00   0.50    1.55    --    1.90 -77.00 -30.00  122
  8  ω     -9.00  50.00   0.50    1.55    --    1.90  19.00 150.00  118
;
_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      0.0485961000
_diffrn_orient_matrix_UB_12      0.0110047000
_diffrn_orient_matrix_UB_13      -0.0272561000
_diffrn_orient_matrix_UB_21      0.0355663000
_diffrn_orient_matrix_UB_22      -0.0377822000
_diffrn_orient_matrix_UB_23      0.0078606000
_diffrn_orient_matrix_UB_31      -0.0462476000
_diffrn_orient_matrix_UB_32      -0.0230693000
_diffrn_orient_matrix_UB_33      -0.0288365000
_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                10125
_reflns_number_total             11731
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11731
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+0.9065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1083
_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. Rigid bond restraints
 C45, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C4(H4), C17(H17), C1(H1), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C35(H35A,H35B), C34(H34A,H34B), C37(H37A,H37B), C41(H41A,
 H41B), C46(H46A,H46B), C38(H38A,H38B), C36(H36A,H36B), C33(H33A,H33B),
 C39(H39A,H39B), C45(H45A,H45B), C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B),
  C50(H50A,H50B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C12(H12), C6(H6), C8(H8), C13(H13), C7(H7), C14(H14)
3.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C16(H16A,H16B,
 H16C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_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 0.41117(2) 0.27956(2) 0.19663(2) 0.02314(7) Uani 1 1 d . . . . .
K1 K 0.12392(3) 0.23464(2) 0.67668(2) 0.03068(8) Uani 1 1 d . . . . .
O2 O 0.01082(13) 0.23275(7) 0.81851(6) 0.0439(3) Uani 1 1 d . . . . .
O1 O 0.01254(14) 0.38667(7) 0.73592(6) 0.0453(3) Uani 1 1 d . . . . .
O4 O -0.08746(15) 0.11029(8) 0.61077(7) 0.0505(3) Uani 1 1 d . . . . .
O3 O -0.01392(14) 0.25682(7) 0.53115(6) 0.0452(3) Uani 1 1 d . . . . .
N1 N 0.29271(12) 0.32185(7) 0.09026(6) 0.0275(2) Uani 1 1 d . . . . .
O5 O 0.40916(14) 0.30509(9) 0.65938(8) 0.0560(3) Uani 1 1 d . . . . .
N2 N 0.48668(13) 0.24905(9) 0.08093(8) 0.0369(3) Uani 1 1 d . . . . .
O6 O 0.36160(15) 0.13763(9) 0.71134(8) 0.0614(4) Uani 1 1 d . . . . .
C23 C 0.64122(14) 0.34987(10) 0.26123(8) 0.0320(3) Uani 1 1 d . . . . .
C24 C 0.54383(14) 0.34982(9) 0.31784(8) 0.0305(3) Uani 1 1 d . . . . .
C10 C 0.26520(15) 0.18259(8) 0.32532(8) 0.0309(3) Uani 1 1 d . . . . .
C4 C 0.20400(14) 0.21863(8) 0.25431(8) 0.0275(3) Uani 1 1 d . . . . .
H4 H 0.123734 0.254822 0.257916 0.033 Uiso 1 1 calc R U . . .
C3 C 0.19911(14) 0.16029(8) 0.18692(8) 0.0278(3) Uani 1 1 d . . . . .
N3 N 0.16953(19) 0.40377(8) 0.59947(7) 0.0484(4) Uani 1 1 d . . . . .
C11 C 0.08677(15) 0.14941(9) 0.12824(8) 0.0337(3) Uani 1 1 d . . . . .
H11 H 0.004105 0.177877 0.132343 0.040 Uiso 1 1 calc R U . . .
C15 C 0.36816(16) 0.27595(10) 0.04571(8) 0.0338(3) Uani 1 1 d . . . . .
N4 N 0.0787(2) 0.06857(9) 0.75324(9) 0.0542(4) Uani 1 1 d . . . . .
C27 C 0.59430(17) 0.40693(11) 0.20447(9) 0.0411(4) Uani 1 1 d . . . . .
C5 C 0.21396(18) 0.19134(10) 0.39666(9) 0.0389(3) Uani 1 1 d . . . . .
H5 H 0.132001 0.220266 0.401537 0.047 Uiso 1 1 calc R U . . .
C25 C 0.43710(16) 0.40548(10) 0.29600(10) 0.0399(4) Uani 1 1 d . . . . .
C2 C 0.32400(16) 0.11500(8) 0.18054(8) 0.0320(3) Uani 1 1 d . . . . .
C9 C 0.38895(17) 0.13657(9) 0.31821(9) 0.0357(3) Uani 1 1 d . . . . .
C28 C 0.77470(17) 0.30233(13) 0.26528(11) 0.0496(4) Uani 1 1 d . . . . .
H28A H 0.752050 0.243701 0.277576 0.074 Uiso 1 1 calc R U . . .
H28B H 0.843508 0.329116 0.303966 0.074 Uiso 1 1 calc R U . . .
H28C H 0.813955 0.303769 0.216887 0.074 Uiso 1 1 calc R U . . .
C12 C 0.09725(18) 0.09696(10) 0.06441(9) 0.0419(4) Uani 1 1 d . . . . .
H12 H 0.023283 0.092111 0.025368 0.050 Uiso 1 1 calc R U . . .
C26 C 0.46990(18) 0.44202(10) 0.22697(11) 0.0468(4) Uani 1 1 d . . . . .
C17 C 0.15692(16) 0.35329(10) 0.06066(9) 0.0359(3) Uani 1 1 d . . . . .
H17 H 0.101187 0.306576 0.030431 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2844(2) 0.15707(11) 0.46125(9) 0.0495(4) Uani 1 1 d . . . . .
H6 H 0.251536 0.165704 0.508900 0.059 Uiso 1 1 calc R U . . .
C1 C 0.43981(16) 0.13491(9) 0.24185(9) 0.0349(3) Uani 1 1 d . . . . .
H1 H 0.531604 0.110488 0.236316 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4524(2) 0.09915(10) 0.38279(10) 0.0486(4) Uani 1 1 d . . . . .
H8 H 0.529651 0.065968 0.378104 0.058 Uiso 1 1 calc R U . . .
C19 C 0.07362(16) 0.37836(11) 0.12642(10) 0.0417(4) Uani 1 1 d . . . . .
H19A H 0.048793 0.328184 0.154020 0.063 Uiso 1 1 calc R U . . .
H19B H -0.012075 0.403399 0.107044 0.063 Uiso 1 1 calc R U . . .
H19C H 0.131342 0.419408 0.159893 0.063 Uiso 1 1 calc R U . . .
C42 C -0.1193(2) 0.11477(12) 0.53102(11) 0.0567(5) Uani 1 1 d . . . . .
H42A H -0.204510 0.077752 0.514598 0.068 Uiso 1 1 calc R U . . .
H42B H -0.040635 0.094995 0.504916 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2170(2) 0.05189(11) 0.05856(10) 0.0463(4) Uani 1 1 d . . . . .
H13 H 0.223295 0.016476 0.015772 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5651(2) 0.30945(12) 0.39379(9) 0.0495(4) Uani 1 1 d . . . . .
H29A H 0.473825 0.297094 0.412971 0.074 Uiso 1 1 calc R U . . .
H29B H 0.623628 0.348373 0.428877 0.074 Uiso 1 1 calc R U . . .
H29C H 0.611349 0.257046 0.388152 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4017(2) 0.11081(11) 0.45425(10) 0.0551(5) Uani 1 1 d . . . . .
H7 H 0.447232 0.087286 0.496958 0.066 Uiso 1 1 calc R U . . .
C14 C 0.32809(19) 0.05932(10) 0.11639(10) 0.0424(4) Uani 1 1 d . . . . .
H14 H 0.406673 0.026985 0.112769 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0046(2) 0.38334(11) 0.81574(10) 0.0498(4) Uani 1 1 d . . . . .
H35A H -0.044639 0.431696 0.833248 0.060 Uiso 1 1 calc R U . . .
H35B H 0.100484 0.387368 0.841695 0.060 Uiso 1 1 calc R U . . .
C34 C 0.0880(3) 0.46407(11) 0.71789(10) 0.0583(5) Uani 1 1 d . . . . .
H34A H 0.186182 0.465804 0.740443 0.070 Uiso 1 1 calc R U . . .
H34B H 0.043684 0.512989 0.738253 0.070 Uiso 1 1 calc R U . . .
C37 C -0.0464(3) 0.15326(13) 0.84483(12) 0.0631(6) Uani 1 1 d . . . . .
H37A H -0.138181 0.136560 0.816660 0.076 Uiso 1 1 calc R U . . .
H37B H -0.061041 0.159548 0.898433 0.076 Uiso 1 1 calc R U . . .
C41 C -0.1429(2) 0.20466(13) 0.51125(12) 0.0600(5) Uani 1 1 d . . . . .
H41A H -0.170817 0.207352 0.457054 0.072 Uiso 1 1 calc R U . . .
H41B H -0.219148 0.225362 0.538782 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3180(2) 0.25274(13) -0.03724(10) 0.0552(5) Uani 1 1 d . . . . .
H16A H 0.351864 0.198360 -0.051135 0.083 Uiso 1 1 calc R U . . .
H16B H 0.355044 0.296273 -0.069021 0.083 Uiso 1 1 calc R U . . .
H16C H 0.215245 0.248906 -0.043974 0.083 Uiso 1 1 calc R U . . .
C46 C 0.4201(2) 0.36477(16) 0.59998(12) 0.0699(5) Uani 1 1 d . U . . .
H46A H 0.396465 0.334986 0.550843 0.084 Uiso 1 1 calc R U . . .
H46B H 0.517649 0.390070 0.601716 0.084 Uiso 1 1 calc R U . . .
C20 C 0.57922(19) 0.19628(14) 0.03938(12) 0.0558(5) Uani 1 1 d . . . . .
H20 H 0.518262 0.150907 0.010187 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0553(3) 0.08585(12) 0.83373(11) 0.0652(6) Uani 1 1 d . . . . .
H38A H 0.146532 0.103690 0.861925 0.078 Uiso 1 1 calc R U . . .
H38B H 0.018815 0.032913 0.854939 0.078 Uiso 1 1 calc R U . . .
C36 C -0.0731(2) 0.30173(13) 0.83444(12) 0.0561(5) Uani 1 1 d . . . . .
H36A H -0.090157 0.303093 0.887914 0.067 Uiso 1 1 calc R U . . .
H36B H -0.164940 0.294255 0.804198 0.067 Uiso 1 1 calc R U . . .
C33 C 0.0850(3) 0.46825(11) 0.63269(10) 0.0642(6) Uani 1 1 d . . . . .
H33A H -0.013358 0.459588 0.610439 0.077 Uiso 1 1 calc R U . . .
H33B H 0.121968 0.525091 0.619846 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1235(3) 0.38800(11) 0.51790(9) 0.0578(5) Uani 1 1 d . . . . .
H39A H 0.194113 0.355692 0.495105 0.069 Uiso 1 1 calc R U . . .
H39B H 0.121317 0.442867 0.493507 0.069 Uiso 1 1 calc R U . . .
C45 C 0.3206(3) 0.43389(13) 0.60912(12) 0.0690(6) Uani 1 1 d . U . . .
H45A H 0.342118 0.461010 0.659518 0.083 Uiso 1 1 calc R U . . .
H45B H 0.338021 0.477309 0.572125 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6637(3) 0.43026(18) 0.13369(11) 0.0785(8) Uani 1 1 d . . . . .
H32A H 0.740429 0.394025 0.127379 0.118 Uiso 1 1 calc R U . . .
H32B H 0.700979 0.489292 0.138255 0.118 Uiso 1 1 calc R U . . .
H32C H 0.594139 0.422374 0.090214 0.118 Uiso 1 1 calc R U . . .
C40 C -0.0197(3) 0.34018(12) 0.50176(10) 0.0583(5) Uani 1 1 d . . . . .
H40A H -0.091390 0.370748 0.525391 0.070 Uiso 1 1 calc R U . . .
H40B H -0.046106 0.335852 0.447187 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1773(2) 0.43027(12) 0.00948(11) 0.0572(5) Uani 1 1 d . . . . .
H18A H 0.219859 0.479196 0.039833 0.086 Uiso 1 1 calc R U . . .
H18B H 0.086013 0.443481 -0.014441 0.086 Uiso 1 1 calc R U . . .
H18C H 0.238734 0.416267 -0.028974 0.086 Uiso 1 1 calc R U . . .
C43 C -0.0597(3) 0.02409(12) 0.63014(12) 0.0689(6) Uani 1 1 d . . . . .
H43A H 0.027895 0.008736 0.609870 0.083 Uiso 1 1 calc R U . . .
H43B H -0.137498 -0.015533 0.607751 0.083 Uiso 1 1 calc R U . . .
C44 C -0.0456(3) 0.01740(13) 0.71490(12) 0.0750(7) Uani 1 1 d . . . . .
H44A H -0.131734 0.036072 0.734649 0.090 Uiso 1 1 calc R U . . .
H44B H -0.038383 -0.042436 0.727110 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3171(2) 0.42653(14) 0.34322(15) 0.0720(7) Uani 1 1 d . . . . .
H30A H 0.253155 0.461583 0.314694 0.108 Uiso 1 1 calc R U . . .
H30B H 0.356233 0.457165 0.389363 0.108 Uiso 1 1 calc R U . . .
H30C H 0.265638 0.374222 0.355608 0.108 Uiso 1 1 calc R U . . .
C50 C 0.2082(3) 0.02140(12) 0.74870(14) 0.0777(7) Uani 1 1 d . . . . .
H50A H 0.207164 -0.003335 0.697457 0.093 Uiso 1 1 calc R U . . .
H50B H 0.204671 -0.025695 0.783343 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3999(3) 0.51554(12) 0.18899(19) 0.0934(10) Uani 1 1 d . . . . .
H31A H 0.394042 0.506452 0.134634 0.140 Uiso 1 1 calc R U . . .
H31B H 0.455819 0.568413 0.203330 0.140 Uiso 1 1 calc R U . . .
H31C H 0.305409 0.518602 0.204815 0.140 Uiso 1 1 calc R U . . .
C22 C 0.6813(2) 0.15358(18) 0.09563(14) 0.0771(8) Uani 1 1 d . . . . .
H22A H 0.744624 0.196821 0.123626 0.116 Uiso 1 1 calc R U . . .
H22B H 0.736325 0.115525 0.068436 0.116 Uiso 1 1 calc R U . . .
H22C H 0.627626 0.121399 0.130393 0.116 Uiso 1 1 calc R U . . .
C47 C 0.5125(2) 0.24371(19) 0.65787(15) 0.0781(7) Uani 1 1 d . . . . .
H47A H 0.607798 0.272678 0.662637 0.094 Uiso 1 1 calc R U . . .
H47B H 0.499082 0.211098 0.609678 0.094 Uiso 1 1 calc R U . . .
C48 C 0.4976(2) 0.18441(19) 0.72206(16) 0.0808(8) Uani 1 1 d . . . . .
H48A H 0.572837 0.144904 0.723608 0.097 Uiso 1 1 calc R U . . .
H48B H 0.506541 0.217234 0.770113 0.097 Uiso 1 1 calc R U . . .
C49 C 0.3459(3) 0.07474(14) 0.76746(15) 0.0765(7) Uani 1 1 d . . . . .
H49A H 0.346406 0.102870 0.817340 0.092 Uiso 1 1 calc R U . . .
H49B H 0.425350 0.038271 0.768767 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6622(3) 0.2488(2) -0.0171(2) 0.1140(12) Uani 1 1 d . . . . .
H21A H 0.597483 0.282178 -0.046976 0.171 Uiso 1 1 calc R U . . .
H21B H 0.705485 0.210420 -0.050217 0.171 Uiso 1 1 calc R U . . .
H21C H 0.735297 0.286523 0.010615 0.171 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 N1 2.2333(11) . ?
Sc1 N2 2.2678(12) . ?
Sc1 C23 2.5133(13) . ?
Sc1 C24 2.5486(13) . ?
Sc1 C4 2.4271(13) . ?
Sc1 C3 2.6190(13) . ?
Sc1 C15 2.6515(15) . ?
Sc1 C27 2.5271(14) . ?
Sc1 C25 2.5748(15) . ?
Sc1 C2 2.6375(13) . ?
Sc1 C26 2.5843(15) . ?
Sc1 C1 2.4404(14) . ?
K1 O2 2.8045(11) . ?
K1 O1 2.8667(11) . ?
K1 O4 2.8206(12) . ?
K1 O3 2.8083(11) . ?
K1 O5 2.8723(13) . ?
K1 O6 2.8197(13) . ?
K1 N3 3.0265(13) . ?
K1 N4 2.9785(14) . ?
O2 C37 1.424(2) . ?
O2 C36 1.416(2) . ?
O1 C35 1.417(2) . ?
O1 C34 1.416(2) . ?
O4 C42 1.415(2) . ?
O4 C43 1.433(2) . ?
O3 C41 1.422(2) . ?
O3 C40 1.417(2) . ?
N1 C15 1.3316(18) . ?
N1 C17 1.4585(17) . ?
O5 C46 1.427(3) . ?
O5 C47 1.414(3) . ?
N2 C15 1.327(2) . ?
N2 C20 1.4676(19) . ?
O6 C48 1.421(3) . ?
O6 C49 1.424(3) . ?
C23 C24 1.4147(19) . ?
C23 C27 1.420(2) . ?
C23 C28 1.501(2) . ?
C24 C25 1.409(2) . ?
C24 C29 1.499(2) . ?
C10 C4 1.4731(19) . ?
C10 C5 1.393(2) . ?
C10 C9 1.424(2) . ?
C4 H4 0.9800 . ?
C4 C3 1.4693(19) . ?
C3 C11 1.4066(19) . ?
C3 C2 1.425(2) . ?
N3 C33 1.466(3) . ?
N3 C39 1.471(2) . ?
N3 C45 1.458(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(2) . ?
C15 C16 1.519(2) . ?
N4 C38 1.475(3) . ?
N4 C44 1.467(3) . ?
N4 C50 1.475(3) . ?
C27 C26 1.410(3) . ?
C27 C32 1.502(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(2) . ?
C25 C26 1.409(3) . ?
C25 C30 1.511(2) . ?
C2 C1 1.472(2) . ?
C2 C14 1.410(2) . ?
C9 C1 1.469(2) . ?
C9 C8 1.399(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C26 C31 1.506(2) . ?
C17 H17 0.9800 . ?
C17 C19 1.514(2) . ?
C17 C18 1.535(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(3) . ?
C1 H1 0.9800 . ?
C8 H8 0.9300 . ?
C8 C7 1.398(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.482(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.484(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.502(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.492(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.492(4) . ?
C20 H20 0.9800 . ?
C20 C22 1.519(3) . ?
C20 C21 1.540(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.492(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.495(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.493(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.493(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 N2 59.47(4) . . ?
N1 Sc1 C23 126.13(5) . . ?
N1 Sc1 C24 137.42(5) . . ?
N1 Sc1 C4 96.88(4) . . ?
N1 Sc1 C3 82.13(4) . . ?
N1 Sc1 C15 30.11(4) . . ?
N1 Sc1 C27 93.77(5) . . ?
N1 Sc1 C25 108.42(5) . . ?
N1 Sc1 C2 97.05(4) . . ?
N1 Sc1 C26 84.91(5) . . ?
N1 Sc1 C1 129.83(5) . . ?
N2 Sc1 C23 98.82(5) . . ?
N2 Sc1 C24 131.25(5) . . ?
N2 Sc1 C4 129.43(5) . . ?
N2 Sc1 C3 96.13(4) . . ?
N2 Sc1 C15 30.02(5) . . ?
N2 Sc1 C27 86.09(5) . . ?
N2 Sc1 C25 138.08(5) . . ?
N2 Sc1 C2 80.15(5) . . ?
N2 Sc1 C26 107.69(6) . . ?
N2 Sc1 C1 93.78(5) . . ?
C23 Sc1 C24 32.45(4) . . ?
C23 Sc1 C3 151.74(5) . . ?
C23 Sc1 C15 119.34(5) . . ?
C23 Sc1 C27 32.73(5) . . ?
C23 Sc1 C25 53.43(5) . . ?
C23 Sc1 C2 129.46(5) . . ?
C23 Sc1 C26 53.31(5) . . ?
C24 Sc1 C3 127.22(4) . . ?
C24 Sc1 C15 148.07(4) . . ?
C24 Sc1 C25 31.91(5) . . ?
C24 Sc1 C2 124.24(5) . . ?
C24 Sc1 C26 52.72(5) . . ?
C4 Sc1 C23 128.57(5) . . ?
C4 Sc1 C24 97.19(4) . . ?
C4 Sc1 C3 33.58(4) . . ?
C4 Sc1 C15 111.97(5) . . ?
C4 Sc1 C27 143.10(5) . . ?
C4 Sc1 C25 89.94(5) . . ?
C4 Sc1 C2 57.56(4) . . ?
C4 Sc1 C26 114.20(6) . . ?
C4 Sc1 C1 66.69(5) . . ?
C3 Sc1 C15 84.52(4) . . ?
C3 Sc1 C2 31.45(4) . . ?
C27 Sc1 C24 53.56(5) . . ?
C27 Sc1 C3 173.46(5) . . ?
C27 Sc1 C15 94.51(5) . . ?
C27 Sc1 C25 53.21(5) . . ?
C27 Sc1 C2 154.95(5) . . ?
C27 Sc1 C26 32.01(6) . . ?
C25 Sc1 C3 123.25(5) . . ?
C25 Sc1 C15 131.49(5) . . ?
C25 Sc1 C2 141.16(5) . . ?
C25 Sc1 C26 31.70(6) . . ?
C2 Sc1 C15 83.96(5) . . ?
C26 Sc1 C3 141.89(5) . . ?
C26 Sc1 C15 101.39(5) . . ?
C26 Sc1 C2 171.66(6) . . ?
C1 Sc1 C23 97.42(5) . . ?
C1 Sc1 C24 92.58(5) . . ?
C1 Sc1 C3 57.63(5) . . ?
C1 Sc1 C15 110.35(5) . . ?
C1 Sc1 C27 128.48(5) . . ?
C1 Sc1 C25 118.10(5) . . ?
C1 Sc1 C2 33.41(5) . . ?
C1 Sc1 C26 145.25(5) . . ?
O2 K1 O1 60.21(3) . . ?
O2 K1 O4 92.85(4) . . ?
O2 K1 O3 129.38(4) . . ?
O2 K1 O5 122.15(4) . . ?
O2 K1 O6 99.13(4) . . ?
O2 K1 N3 119.38(4) . . ?
O2 K1 N4 60.38(4) . . ?
O1 K1 O5 98.33(4) . . ?
O1 K1 N3 59.87(4) . . ?
O1 K1 N4 119.90(4) . . ?
O4 K1 O1 114.20(4) . . ?
O4 K1 O5 141.45(4) . . ?
O4 K1 N3 119.06(4) . . ?
O4 K1 N4 61.05(4) . . ?
O3 K1 O1 91.43(3) . . ?
O3 K1 O4 59.57(3) . . ?
O3 K1 O5 101.44(4) . . ?
O3 K1 O6 126.51(4) . . ?
O3 K1 N3 60.10(3) . . ?
O3 K1 N4 120.04(4) . . ?
O5 K1 N3 60.02(5) . . ?
O5 K1 N4 120.05(5) . . ?
O6 K1 O1 137.26(4) . . ?
O6 K1 O4 103.03(4) . . ?
O6 K1 O5 59.24(5) . . ?
O6 K1 N3 118.68(5) . . ?
O6 K1 N4 61.42(5) . . ?
N4 K1 N3 179.76(5) . . ?
C37 O2 K1 118.99(11) . . ?
C36 O2 K1 115.63(10) . . ?
C36 O2 C37 112.28(15) . . ?
C35 O1 K1 111.28(9) . . ?
C34 O1 K1 113.91(11) . . ?
C34 O1 C35 110.38(13) . . ?
C42 O4 K1 115.11(10) . . ?
C42 O4 C43 110.09(14) . . ?
C43 O4 K1 113.33(11) . . ?
C41 O3 K1 116.15(10) . . ?
C40 O3 K1 120.21(9) . . ?
C40 O3 C41 112.14(14) . . ?
C15 N1 Sc1 92.60(9) . . ?
C15 N1 C17 120.85(12) . . ?
C17 N1 Sc1 142.66(9) . . ?
C46 O5 K1 115.05(11) . . ?
C47 O5 K1 114.70(13) . . ?
C47 O5 C46 112.04(18) . . ?
C15 N2 Sc1 91.21(8) . . ?
C15 N2 C20 120.38(14) . . ?
C20 N2 Sc1 144.90(12) . . ?
C48 O6 K1 116.35(13) . . ?
C48 O6 C49 111.77(18) . . ?
C49 O6 K1 116.14(13) . . ?
C24 C23 Sc1 75.15(7) . . ?
C24 C23 C27 107.57(13) . . ?
C24 C23 C28 124.86(14) . . ?
C27 C23 Sc1 74.17(8) . . ?
C27 C23 C28 127.44(15) . . ?
C28 C23 Sc1 119.90(10) . . ?
C23 C24 Sc1 72.40(8) . . ?
C23 C24 C29 125.26(14) . . ?
C25 C24 Sc1 75.07(8) . . ?
C25 C24 C23 108.28(13) . . ?
C25 C24 C29 125.70(15) . . ?
C29 C24 Sc1 126.31(9) . . ?
C5 C10 C4 125.75(14) . . ?
C5 C10 C9 119.08(14) . . ?
C9 C10 C4 115.16(13) . . ?
Sc1 C4 H4 117.3 . . ?
C10 C4 Sc1 104.05(9) . . ?
C10 C4 H4 117.3 . . ?
C3 C4 Sc1 80.39(7) . . ?
C3 C4 C10 114.08(11) . . ?
C3 C4 H4 117.3 . . ?
C4 C3 Sc1 66.03(7) . . ?
C11 C3 Sc1 126.13(9) . . ?
C11 C3 C4 125.77(13) . . ?
C11 C3 C2 118.83(13) . . ?
C2 C3 Sc1 74.99(8) . . ?
C2 C3 C4 115.32(12) . . ?
C33 N3 K1 109.86(11) . . ?
C33 N3 C39 110.66(16) . . ?
C39 N3 K1 107.21(9) . . ?
C45 N3 K1 110.04(12) . . ?
C45 N3 C33 109.42(16) . . ?
C45 N3 C39 109.63(16) . . ?
C3 C11 H11 119.5 . . ?
C12 C11 C3 121.09(15) . . ?
C12 C11 H11 119.5 . . ?
N1 C15 Sc1 57.29(7) . . ?
N1 C15 C16 122.49(14) . . ?
N2 C15 Sc1 58.77(7) . . ?
N2 C15 N1 114.27(13) . . ?
N2 C15 C16 123.17(14) . . ?
C16 C15 Sc1 164.72(12) . . ?
C38 N4 K1 109.39(10) . . ?
C38 N4 C50 109.97(17) . . ?
C44 N4 K1 110.25(11) . . ?
C44 N4 C38 109.66(18) . . ?
C44 N4 C50 109.61(18) . . ?
C50 N4 K1 107.94(13) . . ?
C23 C27 Sc1 73.10(8) . . ?
C23 C27 C32 127.78(18) . . ?
C26 C27 Sc1 76.23(8) . . ?
C26 C27 C23 107.84(14) . . ?
C26 C27 C32 124.34(18) . . ?
C32 C27 Sc1 118.31(11) . . ?
C10 C5 H5 119.6 . . ?
C10 C5 C6 120.88(17) . . ?
C6 C5 H5 119.6 . . ?
C24 C25 Sc1 73.02(8) . . ?
C24 C25 C26 107.98(14) . . ?
C24 C25 C30 124.67(18) . . ?
C26 C25 Sc1 74.52(9) . . ?
C26 C25 C30 127.16(18) . . ?
C30 C25 Sc1 122.22(10) . . ?
C3 C2 Sc1 73.56(7) . . ?
C3 C2 C1 115.02(12) . . ?
C1 C2 Sc1 65.93(7) . . ?
C14 C2 Sc1 128.14(11) . . ?
C14 C2 C3 118.41(13) . . ?
C14 C2 C1 126.51(14) . . ?
C10 C9 C1 115.19(12) . . ?
C8 C9 C10 118.77(16) . . ?
C8 C9 C1 126.02(15) . . ?
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 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.25(14) . . ?
C13 C12 H12 119.9 . . ?
C27 C26 Sc1 71.76(9) . . ?
C27 C26 C31 124.5(2) . . ?
C25 C26 Sc1 73.78(8) . . ?
C25 C26 C27 108.29(14) . . ?
C25 C26 C31 126.6(2) . . ?
C31 C26 Sc1 127.27(12) . . ?
N1 C17 H17 108.4 . . ?
N1 C17 C19 109.53(12) . . ?
N1 C17 C18 112.41(14) . . ?
C19 C17 H17 108.4 . . ?
C19 C17 C18 109.61(14) . . ?
C18 C17 H17 108.4 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.13(17) . . ?
C7 C6 H6 119.9 . . ?
Sc1 C1 H1 117.5 . . ?
C2 C1 Sc1 80.66(8) . . ?
C2 C1 H1 117.5 . . ?
C9 C1 Sc1 104.55(9) . . ?
C9 C1 C2 113.12(13) . . ?
C9 C1 H1 117.5 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.12(17) . . ?
C7 C8 H8 119.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C42 H42A 109.7 . . ?
O4 C42 H42B 109.7 . . ?
O4 C42 C41 109.71(15) . . ?
H42A C42 H42B 108.2 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.12(15) . . ?
C14 C13 H13 119.9 . . ?
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 C7 C8 119.87(16) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C2 C14 H14 119.4 . . ?
C13 C14 C2 121.19(15) . . ?
C13 C14 H14 119.4 . . ?
O1 C35 H35A 109.6 . . ?
O1 C35 H35B 109.6 . . ?
O1 C35 C36 110.18(15) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O1 C34 H34A 109.9 . . ?
O1 C34 H34B 109.9 . . ?
O1 C34 C33 108.86(15) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
O2 C37 H37A 109.8 . . ?
O2 C37 H37B 109.8 . . ?
O2 C37 C38 109.23(17) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O3 C41 C42 108.83(15) . . ?
O3 C41 H41A 109.9 . . ?
O3 C41 H41B 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
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 . . ?
O5 C46 H46A 109.6 . . ?
O5 C46 H46B 109.6 . . ?
O5 C46 C45 110.09(17) . . ?
H46A C46 H46B 108.2 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
N2 C20 H20 108.0 . . ?
N2 C20 C22 109.72(16) . . ?
N2 C20 C21 112.19(18) . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 110.8(2) . . ?
C21 C20 H20 108.0 . . ?
N4 C38 C37 113.80(16) . . ?
N4 C38 H38A 108.8 . . ?
N4 C38 H38B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
O2 C36 C35 108.67(15) . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
N3 C33 C34 112.66(15) . . ?
N3 C33 H33A 109.1 . . ?
N3 C33 H33B 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
N3 C39 H39A 108.7 . . ?
N3 C39 H39B 108.7 . . ?
N3 C39 C40 114.38(16) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
N3 C45 C46 114.12(15) . . ?
N3 C45 H45A 108.7 . . ?
N3 C45 H45B 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
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 . . ?
O3 C40 C39 109.14(16) . . ?
O3 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C43 H43A 109.7 . . ?
O4 C43 H43B 109.7 . . ?
O4 C43 C44 109.66(17) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
N4 C44 C43 113.66(18) . . ?
N4 C44 H44A 108.8 . . ?
N4 C44 H44B 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
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 . . ?
N4 C50 H50A 108.6 . . ?
N4 C50 H50B 108.6 . . ?
N4 C50 C49 114.61(16) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C47 H47A 109.8 . . ?
O5 C47 H47B 109.8 . . ?
O5 C47 C48 109.52(19) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O6 C48 C47 109.23(18) . . ?
O6 C48 H48A 109.8 . . ?
O6 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
O6 C49 C50 109.48(18) . . ?
O6 C49 H49A 109.8 . . ?
O6 C49 H49B 109.8 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 N1 C15 N2 -15.11(13) . . . . ?
Sc1 N1 C15 C16 161.84(14) . . . . ?
Sc1 N1 C17 C19 12.2(2) . . . . ?
Sc1 N1 C17 C18 134.34(14) . . . . ?
Sc1 N2 C15 N1 14.86(13) . . . . ?
Sc1 N2 C15 C16 -162.06(14) . . . . ?
Sc1 N2 C20 C22 -12.8(3) . . . . ?
Sc1 N2 C20 C21 -136.4(2) . . . . ?
Sc1 C23 C24 C25 -67.08(9) . . . . ?
Sc1 C23 C24 C29 122.45(13) . . . . ?
Sc1 C23 C27 C26 68.95(10) . . . . ?
Sc1 C23 C27 C32 -113.06(17) . . . . ?
Sc1 C24 C25 C26 -66.89(10) . . . . ?
Sc1 C24 C25 C30 117.82(14) . . . . ?
Sc1 C4 C3 C11 -118.36(13) . . . . ?
Sc1 C4 C3 C2 58.41(11) . . . . ?
Sc1 C3 C11 C12 90.88(15) . . . . ?
Sc1 C3 C2 C1 52.62(11) . . . . ?
Sc1 C3 C2 C14 -124.92(14) . . . . ?
Sc1 C27 C26 C25 65.25(10) . . . . ?
Sc1 C27 C26 C31 -123.18(17) . . . . ?
Sc1 C25 C26 C27 -63.93(11) . . . . ?
Sc1 C25 C26 C31 124.72(16) . . . . ?
Sc1 C2 C1 C9 101.92(11) . . . . ?
Sc1 C2 C14 C13 -87.47(19) . . . . ?
K1 O2 C37 C38 46.5(2) . . . . ?
K1 O2 C36 C35 -47.23(18) . . . . ?
K1 O1 C35 C36 -51.91(17) . . . . ?
K1 O1 C34 C33 58.02(19) . . . . ?
K1 O4 C42 C41 -48.5(2) . . . . ?
K1 O4 C43 C44 57.0(2) . . . . ?
K1 O3 C41 C42 -47.0(2) . . . . ?
K1 O3 C40 C39 43.8(2) . . . . ?
K1 O5 C46 C45 53.02(18) . . . . ?
K1 O5 C47 C48 -47.6(2) . . . . ?
K1 O6 C48 C47 -48.3(2) . . . . ?
K1 O6 C49 C50 49.3(2) . . . . ?
K1 N3 C33 C34 41.0(2) . . . . ?
K1 N3 C39 C40 48.58(19) . . . . ?
K1 N3 C45 C46 41.30(19) . . . . ?
K1 N4 C38 C37 45.3(2) . . . . ?
K1 N4 C44 C43 37.6(3) . . . . ?
K1 N4 C50 C49 45.0(2) . . . . ?
O2 C37 C38 N4 -62.4(2) . . . . ?
O1 C35 C36 O2 67.6(2) . . . . ?
O1 C34 C33 N3 -68.4(2) . . . . ?
O4 C42 C41 O3 63.2(2) . . . . ?
O4 C43 C44 N4 -65.3(3) . . . . ?
O5 C46 C45 N3 -65.3(2) . . . . ?
O5 C47 C48 O6 63.8(3) . . . . ?
C23 C24 C25 Sc1 65.32(9) . . . . ?
C23 C24 C25 C26 -1.58(15) . . . . ?
C23 C24 C25 C30 -176.86(14) . . . . ?
C23 C27 C26 Sc1 -66.84(10) . . . . ?
C23 C27 C26 C25 -1.60(17) . . . . ?
C23 C27 C26 C31 169.98(16) . . . . ?
C24 C23 C27 Sc1 -68.33(9) . . . . ?
C24 C23 C27 C26 0.62(16) . . . . ?
C24 C23 C27 C32 178.61(15) . . . . ?
C24 C25 C26 Sc1 65.89(9) . . . . ?
C24 C25 C26 C27 1.96(16) . . . . ?
C24 C25 C26 C31 -169.38(15) . . . . ?
C10 C4 C3 Sc1 -101.18(11) . . . . ?
C10 C4 C3 C11 140.46(14) . . . . ?
C10 C4 C3 C2 -42.77(16) . . . . ?
C10 C5 C6 C7 -3.0(2) . . . . ?
C10 C9 C1 Sc1 39.93(14) . . . . ?
C10 C9 C1 C2 -45.97(16) . . . . ?
C10 C9 C8 C7 -4.0(2) . . . . ?
C4 C10 C5 C6 -177.43(13) . . . . ?
C4 C10 C9 C1 2.25(17) . . . . ?
C4 C10 C9 C8 -179.03(13) . . . . ?
C4 C3 C11 C12 175.48(13) . . . . ?
C4 C3 C2 Sc1 -53.69(10) . . . . ?
C4 C3 C2 C1 -1.07(18) . . . . ?
C4 C3 C2 C14 -178.61(13) . . . . ?
C3 C11 C12 C13 2.2(2) . . . . ?
C3 C2 C1 Sc1 -56.59(11) . . . . ?
C3 C2 C1 C9 45.33(17) . . . . ?
C3 C2 C14 C13 3.4(2) . . . . ?
N3 C39 C40 O3 -63.7(2) . . . . ?
C11 C3 C2 Sc1 123.32(12) . . . . ?
C11 C3 C2 C1 175.94(13) . . . . ?
C11 C3 C2 C14 -1.6(2) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C15 N1 C17 C19 162.68(13) . . . . ?
C15 N1 C17 C18 -75.21(18) . . . . ?
C15 N2 C20 C22 -164.04(17) . . . . ?
C15 N2 C20 C21 72.4(3) . . . . ?
N4 C50 C49 O6 -65.7(3) . . . . ?
C27 C23 C24 Sc1 67.67(10) . . . . ?
C27 C23 C24 C25 0.59(15) . . . . ?
C27 C23 C24 C29 -169.88(13) . . . . ?
C5 C10 C4 Sc1 135.38(12) . . . . ?
C5 C10 C4 C3 -139.02(14) . . . . ?
C5 C10 C9 C1 -176.66(12) . . . . ?
C5 C10 C9 C8 2.1(2) . . . . ?
C5 C6 C7 C8 1.1(2) . . . . ?
C2 C3 C11 C12 -1.2(2) . . . . ?
C9 C10 C4 Sc1 -43.44(13) . . . . ?
C9 C10 C4 C3 42.16(16) . . . . ?
C9 C10 C5 C6 1.4(2) . . . . ?
C9 C8 C7 C6 2.4(3) . . . . ?
C28 C23 C24 Sc1 -116.34(15) . . . . ?
C28 C23 C24 C25 176.58(14) . . . . ?
C28 C23 C24 C29 6.1(2) . . . . ?
C28 C23 C27 Sc1 115.81(15) . . . . ?
C28 C23 C27 C26 -175.24(14) . . . . ?
C28 C23 C27 C32 2.8(3) . . . . ?
C12 C13 C14 C2 -2.4(3) . . . . ?
C17 N1 C15 Sc1 -162.58(14) . . . . ?
C17 N1 C15 N2 -177.69(12) . . . . ?
C17 N1 C15 C16 -0.7(2) . . . . ?
C1 C2 C14 C13 -173.80(15) . . . . ?
C1 C9 C8 C7 174.61(15) . . . . ?
C8 C9 C1 Sc1 -138.69(13) . . . . ?
C8 C9 C1 C2 135.41(15) . . . . ?
C42 O4 C43 C44 -172.44(19) . . . . ?
C29 C24 C25 Sc1 -124.26(13) . . . . ?
C29 C24 C25 C26 168.85(13) . . . . ?
C29 C24 C25 C30 -6.4(2) . . . . ?
C14 C2 C1 Sc1 120.72(15) . . . . ?
C14 C2 C1 C9 -137.37(15) . . . . ?
C35 O1 C34 C33 -175.96(17) . . . . ?
C34 O1 C35 C36 -179.40(16) . . . . ?
C37 O2 C36 C35 171.73(16) . . . . ?
C41 O3 C40 C39 -174.25(16) . . . . ?
C46 O5 C47 C48 178.86(18) . . . . ?
C20 N2 C15 Sc1 163.93(16) . . . . ?
C20 N2 C15 N1 178.79(14) . . . . ?
C20 N2 C15 C16 1.9(2) . . . . ?
C38 N4 C44 C43 158.1(2) . . . . ?
C38 N4 C50 C49 -74.3(2) . . . . ?
C36 O2 C37 C38 -173.94(16) . . . . ?
C33 N3 C39 C40 -71.2(2) . . . . ?
C33 N3 C45 C46 162.10(16) . . . . ?
C39 N3 C33 C34 159.17(17) . . . . ?
C39 N3 C45 C46 -76.4(2) . . . . ?
C45 N3 C33 C34 -79.9(2) . . . . ?
C45 N3 C39 C40 168.01(17) . . . . ?
C32 C27 C26 Sc1 115.08(16) . . . . ?
C32 C27 C26 C25 -179.67(15) . . . . ?
C32 C27 C26 C31 -8.1(3) . . . . ?
C40 O3 C41 C42 169.42(17) . . . . ?
C43 O4 C42 C41 -178.06(18) . . . . ?
C44 N4 C38 C37 -75.7(2) . . . . ?
C44 N4 C50 C49 165.07(19) . . . . ?
C30 C25 C26 Sc1 -118.97(15) . . . . ?
C30 C25 C26 C27 177.10(15) . . . . ?
C30 C25 C26 C31 5.7(3) . . . . ?
C50 N4 C38 C37 163.70(18) . . . . ?
C50 N4 C44 C43 -81.1(2) . . . . ?
C47 O5 C46 C45 -173.60(17) . . . . ?
C48 O6 C49 C50 -173.95(19) . . . . ?
C49 O6 C48 C47 175.1(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 1.364
_oxdiff_exptl_absorpt_empirical_full_min 0.696
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 2210609'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_13                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         30 Note
RESPONSE: Some reflections below Theta(min) are ignored because they are affected by beamstop.
;
# Added during the CSD deposition process: Saturday 01 October 2022 10:13 AM
# end Validation Reply Form

_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H80 K N2 O7 Sc'
_chemical_formula_sum            'C51 H80 K N2 O7 Sc'
_chemical_formula_weight         917.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H N K O'
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                   9.7124(5)
_cell_length_b                   13.9668(6)
_cell_length_c                   18.9725(6)
_cell_angle_alpha                85.128(3)
_cell_angle_beta                 88.404(4)
_cell_angle_gamma                86.159(4)
_cell_volume                     2557.95(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.7830
_cell_measurement_theta_min      3.7520
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18160
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            40027
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.661
_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 0.929
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  27.00   0.50    6.50    --   -1.70 -77.00  90.00   64
  2  ω     -9.00  20.00   0.50    6.50    --   -1.70 -82.00  30.00   58
  3  ω    -24.00  49.00   0.50    6.50    --   -1.70  57.00  30.00  146
  4  ω    -33.00  29.00   0.50    6.50    --   -1.70 -82.00-150.00  124
  5  ω     24.00  91.00   0.50    6.50    --    2.00  57.00 -60.00  134
  6  ω      0.00  35.00   0.50    6.50    --    2.00  57.00 150.00   70
  7  ω    -33.00  10.00   0.50    6.50    --    2.00 -82.00-180.00   86
  8  ω    -87.00  21.00   0.50    6.50    --    2.00 -19.00-180.00  216
  9  ω     40.00  91.00   0.50    6.50    --    2.00  57.00 150.00  102
;
_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      -0.0033859000
_diffrn_orient_matrix_UB_12      0.0237067000
_diffrn_orient_matrix_UB_13      0.0316754000
_diffrn_orient_matrix_UB_21      -0.0564512000
_diffrn_orient_matrix_UB_22      0.0304422000
_diffrn_orient_matrix_UB_23      -0.0132771000
_diffrn_orient_matrix_UB_31      -0.0464963000
_diffrn_orient_matrix_UB_32      -0.0334676000
_diffrn_orient_matrix_UB_33      0.0151304000
_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                8280
_reflns_number_total             11028
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11028
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.074
_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)+(0.0782P)²+5.8928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2152
_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
 C49-C48
 1.53 with sigma of 0.01
3. Rigid bond restraints
 O4, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C13(H13), C12(H12), C14(H14), C11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C41(H41A,H41B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C5(H5), C7(H7), C6(H6)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C19(H19A,
 H19B,H19C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_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 0.87616(6) 0.68541(4) 0.79301(3) 0.02446(15) Uani 1 1 d . . . . .
K1 K 0.56376(9) 0.79002(6) 0.34846(4) 0.0399(2) Uani 1 1 d . . . . .
O3 O 0.6740(4) 0.9411(2) 0.26235(19) 0.0711(11) Uani 1 1 d . . . . .
O2 O 0.7456(3) 0.7499(3) 0.23514(15) 0.0580(8) Uani 1 1 d . . . . .
O1 O 0.5843(3) 0.6041(2) 0.30271(19) 0.0578(8) Uani 1 1 d . . . . .
O6 O 0.4376(4) 0.6348(3) 0.4280(2) 0.0729(11) Uani 1 1 d . . . . .
O5 O 0.3517(4) 0.8298(4) 0.44235(19) 0.0767(12) Uani 1 1 d . . . . .
O4 O 0.5231(4) 0.9767(2) 0.3859(2) 0.0713(10) Uani 1 1 d . U . . .
O7 O 0.4059(5) 0.8139(3) 0.2297(3) 0.1045(18) Uani 1 1 d . . . . .
N1 N 0.7377(3) 0.6212(2) 0.88091(14) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.8734(3) 0.7383(2) 0.90377(14) 0.0301(6) Uani 1 1 d . . . . .
C26 C 0.9930(3) 0.5236(2) 0.7718(2) 0.0337(7) Uani 1 1 d . . . . .
C30 C 1.0558(4) 0.5533(2) 0.83113(18) 0.0325(7) Uani 1 1 d . . . . .
C29 C 1.1323(3) 0.6339(3) 0.8084(2) 0.0340(7) Uani 1 1 d . . . . .
C28 C 1.1156(4) 0.6530(3) 0.7356(2) 0.0383(8) Uani 1 1 d . . . . .
C27 C 1.0296(4) 0.5854(3) 0.71224(18) 0.0368(8) Uani 1 1 d . . . . .
C31 C 0.9127(5) 0.4360(3) 0.7684(3) 0.0654(14) Uani 1 1 d . . . . .
H31A H 0.896781 0.407160 0.815465 0.098 Uiso 1 1 calc R U . . .
H31B H 0.964145 0.390515 0.741082 0.098 Uiso 1 1 calc R U . . .
H31C H 0.825780 0.454268 0.746626 0.098 Uiso 1 1 calc R U . . .
C35 C 1.0492(5) 0.5071(4) 0.9056(2) 0.0555(12) Uani 1 1 d . . . . .
H35A H 1.025554 0.555573 0.937585 0.083 Uiso 1 1 calc R U . . .
H35B H 1.137483 0.475728 0.917481 0.083 Uiso 1 1 calc R U . . .
H35C H 0.980489 0.460536 0.909130 0.083 Uiso 1 1 calc R U . . .
C34 C 1.2256(4) 0.6815(4) 0.8538(3) 0.0691(16) Uani 1 1 d . . . . .
H34A H 1.229252 0.748133 0.837067 0.104 Uiso 1 1 calc R U . . .
H34B H 1.316551 0.650310 0.851895 0.104 Uiso 1 1 calc R U . . .
H34C H 1.190858 0.676748 0.901796 0.104 Uiso 1 1 calc R U . . .
C33 C 1.1899(5) 0.7265(3) 0.6893(3) 0.0727(17) Uani 1 1 d . . . . .
H33A H 1.150807 0.733339 0.643071 0.109 Uiso 1 1 calc R U . . .
H33B H 1.285917 0.705941 0.685564 0.109 Uiso 1 1 calc R U . . .
H33C H 1.180346 0.787293 0.709670 0.109 Uiso 1 1 calc R U . . .
C32 C 1.0007(6) 0.5692(4) 0.6363(2) 0.0708(16) Uani 1 1 d . . . . .
H32A H 0.907086 0.552187 0.633004 0.106 Uiso 1 1 calc R U . . .
H32B H 1.062418 0.518025 0.621097 0.106 Uiso 1 1 calc R U . . .
H32C H 1.014256 0.627153 0.606664 0.106 Uiso 1 1 calc R U . . .
C20 C 0.6222(4) 0.5606(3) 0.89703(18) 0.0346(7) Uani 1 1 d . . . . .
H20 H 0.549570 0.597997 0.921603 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5630(4) 0.5297(3) 0.8296(2) 0.0428(9) Uani 1 1 d . . . . .
H22A H 0.524141 0.585313 0.802014 0.064 Uiso 1 1 calc R U . . .
H22B H 0.492362 0.485855 0.841656 0.064 Uiso 1 1 calc R U . . .
H22C H 0.635138 0.498445 0.802548 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6666(5) 0.4711(3) 0.9455(2) 0.0524(11) Uani 1 1 d . . . . .
H21A H 0.738694 0.434144 0.922416 0.079 Uiso 1 1 calc R U . . .
H21B H 0.589079 0.432622 0.955525 0.079 Uiso 1 1 calc R U . . .
H21C H 0.699937 0.490566 0.988925 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7648(3) 0.6885(3) 0.92345(16) 0.0301(7) Uani 1 1 d . . . . .
C16 C 0.6687(4) 0.7145(3) 0.98456(19) 0.0427(9) Uani 1 1 d . . . . .
H16A H 0.720533 0.740170 1.020827 0.051 Uiso 1 1 calc R U . . .
H16B H 0.626161 0.657521 1.005328 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5561(4) 0.7907(4) 0.9562(2) 0.0575(12) Uani 1 1 d . . . . .
H17A H 0.601258 0.844455 0.932060 0.069 Uiso 1 1 calc R U . . .
H17B H 0.503478 0.762556 0.921443 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4573(6) 0.8288(5) 1.0110(3) 0.0733(15) Uani 1 1 d . . . . .
H18A H 0.509010 0.854242 1.047456 0.088 Uiso 1 1 calc R U . . .
H18B H 0.406278 0.776464 1.033099 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3566(6) 0.9073(5) 0.9794(4) 0.089(2) Uani 1 1 d . . . . .
H19A H 0.307564 0.883140 0.942178 0.134 Uiso 1 1 calc R U . . .
H19B H 0.406246 0.961316 0.960656 0.134 Uiso 1 1 calc R U . . .
H19C H 0.292176 0.927268 1.015473 0.134 Uiso 1 1 calc R U . . .
C23 C 0.9129(4) 0.8162(3) 0.94456(19) 0.0379(8) Uani 1 1 d . . . . .
H23 H 0.828346 0.848854 0.962624 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9894(5) 0.8894(3) 0.8976(2) 0.0475(10) Uani 1 1 d . . . . .
H25A H 1.072464 0.858801 0.878984 0.071 Uiso 1 1 calc R U . . .
H25B H 1.012290 0.940791 0.924745 0.071 Uiso 1 1 calc R U . . .
H25C H 0.931748 0.914890 0.859202 0.071 Uiso 1 1 calc R U . . .
C24 C 1.0005(5) 0.7782(3) 1.0077(2) 0.0496(10) Uani 1 1 d . . . . .
H24A H 0.952646 0.730136 1.036033 0.074 Uiso 1 1 calc R U . . .
H24B H 1.016824 0.830222 1.035695 0.074 Uiso 1 1 calc R U . . .
H24C H 1.087099 0.750205 0.991081 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7391(4) 0.8374(3) 0.77161(19) 0.0351(7) Uani 1 1 d . . . . .
H13 H 0.720225 0.880875 0.809132 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6529(3) 0.7663(3) 0.76087(18) 0.0338(7) Uani 1 1 d . . . . .
H12 H 0.570352 0.756684 0.790846 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8615(4) 0.8439(2) 0.72597(18) 0.0326(7) Uani 1 1 d . . . . .
H14 H 0.928512 0.890089 0.735952 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6909(4) 0.7039(3) 0.70560(18) 0.0341(7) Uani 1 1 d . . . . .
H11 H 0.635313 0.648751 0.701163 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8488(4) 0.8219(2) 0.65358(18) 0.0308(7) Uani 1 1 d . . . . .
C3 C 0.7560(3) 0.7467(2) 0.64213(18) 0.0295(7) Uani 1 1 d . . . . .
C1 C 0.9196(4) 0.8630(2) 0.59579(18) 0.0329(7) Uani 1 1 d . . . . .
H1 H 0.975025 0.913049 0.602423 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7426(4) 0.7199(3) 0.57510(19) 0.0358(8) Uani 1 1 d . . . . .
H4 H 0.678690 0.675230 0.567682 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9114(4) 0.8322(3) 0.52690(18) 0.0363(8) Uani 1 1 d . . . . .
C10 C 0.8220(4) 0.7571(3) 0.51645(18) 0.0364(8) Uani 1 1 d . . . . .
C8 C 0.9868(5) 0.8704(3) 0.4680(2) 0.0496(10) Uani 1 1 d . . . . .
H8 H 1.042517 0.920747 0.473567 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8217(5) 0.7216(3) 0.4487(2) 0.0495(10) Uani 1 1 d . . . . .
H5 H 0.768272 0.670561 0.441828 0.059 Uiso 1 1 calc R U . . .
C7 C 0.9812(5) 0.8359(4) 0.4025(2) 0.0585(12) Uani 1 1 d . . . . .
H7 H 1.032483 0.862745 0.364641 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8983(5) 0.7607(4) 0.3931(2) 0.0622(13) Uani 1 1 d . . . . .
H6 H 0.894901 0.736908 0.348958 0.075 Uiso 1 1 calc R U . . .
C42 C 0.3934(7) 0.9987(5) 0.4089(5) 0.101(2) Uani 1 1 d . U . . .
H42A H 0.329639 0.997621 0.370563 0.121 Uiso 1 1 calc R U . . .
H42B H 0.386786 1.062920 0.425154 0.121 Uiso 1 1 calc R U . . .
C43 C 0.3581(6) 0.9288(6) 0.4665(4) 0.100(2) Uani 1 1 d . U . . .
H43A H 0.269251 0.948785 0.487061 0.120 Uiso 1 1 calc R U . . .
H43B H 0.426367 0.927158 0.503028 0.120 Uiso 1 1 calc R U . . .
C44 C 0.3283(8) 0.7611(8) 0.4949(4) 0.119(3) Uani 1 1 d . U . . .
H44A H 0.245803 0.779703 0.521785 0.143 Uiso 1 1 calc R U . . .
H44B H 0.405447 0.753687 0.526729 0.143 Uiso 1 1 calc R U . . .
C45 C 0.3102(6) 0.6666(6) 0.4632(4) 0.108(2) Uani 1 1 d . U . . .
H45A H 0.285530 0.618182 0.500314 0.129 Uiso 1 1 calc R U . . .
H45B H 0.236244 0.675078 0.429498 0.129 Uiso 1 1 calc R U . . .
C46 C 0.4300(7) 0.5500(5) 0.3958(4) 0.098(2) Uani 1 1 d . U . . .
H46A H 0.355276 0.556706 0.362533 0.117 Uiso 1 1 calc R U . . .
H46B H 0.412092 0.497674 0.431116 0.117 Uiso 1 1 calc R U . . .
C47 C 0.5623(7) 0.5290(3) 0.3585(4) 0.0837(17) Uani 1 1 d . U . . .
H47A H 0.637186 0.525132 0.391592 0.100 Uiso 1 1 calc R U . . .
H47B H 0.561216 0.467467 0.338438 0.100 Uiso 1 1 calc R U . . .
C36 C 0.7045(6) 0.5860(4) 0.2625(3) 0.0747(18) Uani 1 1 d . . . . .
H36A H 0.701559 0.524705 0.242187 0.090 Uiso 1 1 calc R U . . .
H36B H 0.784503 0.582891 0.292269 0.090 Uiso 1 1 calc R U . . .
C37 C 0.7147(5) 0.6641(5) 0.2057(3) 0.0714(16) Uani 1 1 d . . . . .
H37A H 0.786623 0.646456 0.171842 0.086 Uiso 1 1 calc R U . . .
H37B H 0.628071 0.674320 0.181118 0.086 Uiso 1 1 calc R U . . .
C38 C 0.7581(6) 0.8285(5) 0.1839(3) 0.0817(19) Uani 1 1 d . . . . .
H38A H 0.672258 0.841948 0.158920 0.098 Uiso 1 1 calc R U . . .
H38B H 0.830638 0.813079 0.149651 0.098 Uiso 1 1 calc R U . . .
C39 C 0.7913(7) 0.9129(5) 0.2196(3) 0.088(2) Uani 1 1 d . . . . .
H39A H 0.871156 0.897214 0.248970 0.106 Uiso 1 1 calc R U . . .
H39B H 0.812441 0.965263 0.184894 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7020(10) 1.0168(5) 0.3009(4) 0.096(2) Uani 1 1 d . . . . .
H40A H 0.741141 1.067662 0.270304 0.115 Uiso 1 1 calc R U . . .
H40B H 0.767543 0.995241 0.337529 0.115 Uiso 1 1 calc R U . . .
C41 C 0.5761(10) 1.0508(4) 0.3315(4) 0.096(2) Uani 1 1 d . U . . .
H41A H 0.508450 1.065728 0.294892 0.116 Uiso 1 1 calc R U . . .
H41B H 0.589440 1.109443 0.353699 0.116 Uiso 1 1 calc R U . . .
C48 C 0.3078(7) 0.7458(4) 0.2250(5) 0.112(3) Uani 1 1 d D . . . .
H48A H 0.297118 0.708662 0.270165 0.135 Uiso 1 1 calc R U . . .
H48B H 0.337291 0.701859 0.189721 0.135 Uiso 1 1 calc R U . . .
C49 C 0.1779(9) 0.7971(6) 0.2052(7) 0.137(3) Uani 1 1 d D U . . .
H49A H 0.105280 0.780796 0.239332 0.165 Uiso 1 1 calc R U . . .
H49B H 0.150887 0.781640 0.158826 0.165 Uiso 1 1 calc R U . . .
C50 C 0.2043(9) 0.8996(6) 0.2043(6) 0.129(3) Uani 1 1 d . U . . .
H50A H 0.168506 0.934563 0.161661 0.155 Uiso 1 1 calc R U . . .
H50B H 0.159500 0.927238 0.244924 0.155 Uiso 1 1 calc R U . . .
C51 C 0.3503(7) 0.9055(4) 0.2067(4) 0.0788(17) Uani 1 1 d . U . . .
H51A H 0.387259 0.925352 0.160082 0.095 Uiso 1 1 calc R U . . .
H51B H 0.372563 0.951965 0.239098 0.095 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 N1 2.275(3) . ?
Sc1 N2 2.285(3) . ?
Sc1 C26 2.519(3) . ?
Sc1 C30 2.527(3) . ?
Sc1 C29 2.561(3) . ?
Sc1 C28 2.570(4) . ?
Sc1 C27 2.545(4) . ?
Sc1 C15 2.676(3) . ?
Sc1 C13 2.439(3) . ?
Sc1 C12 2.445(3) . ?
Sc1 C14 2.455(3) . ?
Sc1 C11 2.467(3) . ?
K1 O3 2.808(3) . ?
K1 O2 2.814(3) . ?
K1 O1 2.800(3) . ?
K1 O6 2.860(3) . ?
K1 O5 2.745(3) . ?
K1 O4 2.760(3) . ?
K1 O7 2.745(5) . ?
K1 C5 3.232(4) . ?
K1 C6 3.371(5) . ?
O3 C39 1.433(8) . ?
O3 C40 1.382(7) . ?
O2 C37 1.417(6) . ?
O2 C38 1.413(7) . ?
O1 C47 1.447(7) . ?
O1 C36 1.397(7) . ?
O6 C45 1.451(8) . ?
O6 C46 1.384(8) . ?
O5 C43 1.500(8) . ?
O5 C44 1.349(9) . ?
O4 C42 1.347(8) . ?
O4 C41 1.503(9) . ?
O7 C48 1.401(6) . ?
O7 C51 1.394(6) . ?
N1 C20 1.460(4) . ?
N1 C15 1.333(4) . ?
N2 C15 1.330(4) . ?
N2 C23 1.465(4) . ?
C26 C30 1.401(5) . ?
C26 C27 1.414(5) . ?
C26 C31 1.501(5) . ?
C30 C29 1.421(5) . ?
C30 C35 1.503(5) . ?
C29 C28 1.396(5) . ?
C29 C34 1.493(5) . ?
C28 C27 1.409(5) . ?
C28 C33 1.502(5) . ?
C27 C32 1.514(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C22 1.525(5) . ?
C20 C21 1.533(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 C16 1.521(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.548(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.502(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C25 1.517(5) . ?
C23 C24 1.526(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C12 1.373(5) . ?
C13 C14 1.454(5) . ?
C12 H12 0.9800 . ?
C12 C11 1.445(5) . ?
C14 H14 0.9800 . ?
C14 C2 1.443(5) . ?
C11 H11 0.9800 . ?
C11 C3 1.447(5) . ?
C2 C3 1.463(4) . ?
C2 C1 1.381(5) . ?
C3 C4 1.368(5) . ?
C1 H1 0.9300 . ?
C1 C9 1.416(5) . ?
C4 H4 0.9300 . ?
C4 C10 1.418(5) . ?
C9 C10 1.435(5) . ?
C9 C8 1.405(5) . ?
C10 C5 1.416(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.374(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(7) . ?
C6 H6 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.453(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.519(12) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.474(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.473(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.468(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.410(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.452(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.469(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.428(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 N2 58.99(10) . . ?
N1 Sc1 C26 92.58(11) . . ?
N1 Sc1 C30 86.88(11) . . ?
N1 Sc1 C29 113.47(11) . . ?
N1 Sc1 C28 139.89(11) . . ?
N1 Sc1 C27 123.85(12) . . ?
N1 Sc1 C15 29.86(10) . . ?
N1 Sc1 C13 96.37(12) . . ?
N1 Sc1 C12 79.18(11) . . ?
N1 Sc1 C14 130.84(12) . . ?
N1 Sc1 C11 93.58(11) . . ?
N2 Sc1 C26 119.66(11) . . ?
N2 Sc1 C30 89.84(11) . . ?
N2 Sc1 C29 88.31(11) . . ?
N2 Sc1 C28 116.11(12) . . ?
N2 Sc1 C27 140.29(11) . . ?
N2 Sc1 C15 29.79(10) . . ?
N2 Sc1 C13 80.10(11) . . ?
N2 Sc1 C12 94.72(11) . . ?
N2 Sc1 C14 97.55(11) . . ?
N2 Sc1 C11 128.35(12) . . ?
C26 Sc1 C30 32.24(11) . . ?
C26 Sc1 C29 53.34(11) . . ?
C26 Sc1 C28 53.18(11) . . ?
C26 Sc1 C27 32.43(12) . . ?
C26 Sc1 C15 112.14(11) . . ?
C30 Sc1 C29 32.43(11) . . ?
C30 Sc1 C28 53.07(11) . . ?
C30 Sc1 C27 53.43(11) . . ?
C30 Sc1 C15 92.75(11) . . ?
C29 Sc1 C28 31.58(12) . . ?
C29 Sc1 C15 106.36(11) . . ?
C28 Sc1 C15 137.86(12) . . ?
C27 Sc1 C29 52.96(11) . . ?
C27 Sc1 C28 31.97(12) . . ?
C27 Sc1 C15 143.99(11) . . ?
C13 Sc1 C26 160.07(12) . . ?
C13 Sc1 C30 165.76(12) . . ?
C13 Sc1 C29 136.10(12) . . ?
C13 Sc1 C28 122.96(12) . . ?
C13 Sc1 C27 132.32(12) . . ?
C13 Sc1 C15 83.54(11) . . ?
C13 Sc1 C12 32.64(12) . . ?
C13 Sc1 C14 34.57(12) . . ?
C13 Sc1 C11 58.87(12) . . ?
C12 Sc1 C26 133.92(12) . . ?
C12 Sc1 C30 160.32(12) . . ?
C12 Sc1 C29 166.45(12) . . ?
C12 Sc1 C28 138.46(12) . . ?
C12 Sc1 C27 124.97(12) . . ?
C12 Sc1 C15 82.08(11) . . ?
C12 Sc1 C14 58.95(12) . . ?
C12 Sc1 C11 34.20(12) . . ?
C14 Sc1 C26 134.49(12) . . ?
C14 Sc1 C30 139.35(12) . . ?
C14 Sc1 C29 107.58(12) . . ?
C14 Sc1 C28 88.48(12) . . ?
C14 Sc1 C27 102.06(12) . . ?
C14 Sc1 C15 113.04(11) . . ?
C14 Sc1 C11 66.67(12) . . ?
C11 Sc1 C26 102.91(12) . . ?
C11 Sc1 C30 134.94(12) . . ?
C11 Sc1 C29 142.88(12) . . ?
C11 Sc1 C28 112.37(13) . . ?
C11 Sc1 C27 91.23(12) . . ?
C11 Sc1 C15 109.44(11) . . ?
O3 K1 O2 59.77(12) . . ?
O3 K1 O6 175.78(11) . . ?
O3 K1 C5 101.04(12) . . ?
O3 K1 C6 79.36(12) . . ?
O2 K1 O6 119.26(12) . . ?
O2 K1 C5 85.64(10) . . ?
O2 K1 C6 66.00(10) . . ?
O1 K1 O3 119.19(12) . . ?
O1 K1 O2 60.99(11) . . ?
O1 K1 O6 59.00(12) . . ?
O1 K1 C5 86.95(10) . . ?
O1 K1 C6 88.94(12) . . ?
O6 K1 C5 82.82(11) . . ?
O6 K1 C6 104.13(12) . . ?
O5 K1 O3 119.60(14) . . ?
O5 K1 O2 170.23(10) . . ?
O5 K1 O1 116.32(13) . . ?
O5 K1 O6 60.56(14) . . ?
O5 K1 O4 62.33(14) . . ?
O5 K1 O7 95.91(15) . . ?
O5 K1 C5 103.81(11) . . ?
O5 K1 C6 123.77(11) . . ?
O4 K1 O3 60.18(13) . . ?
O4 K1 O2 119.41(13) . . ?
O4 K1 O1 174.84(10) . . ?
O4 K1 O6 121.23(14) . . ?
O4 K1 C5 98.21(11) . . ?
O4 K1 C6 95.87(12) . . ?
O7 K1 O3 74.16(11) . . ?
O7 K1 O2 74.43(14) . . ?
O7 K1 O1 78.36(11) . . ?
O7 K1 O6 101.62(12) . . ?
O7 K1 O4 96.70(11) . . ?
O7 K1 C5 159.22(15) . . ?
O7 K1 C6 139.65(15) . . ?
C5 K1 C6 23.83(11) . . ?
C39 O3 K1 114.7(3) . . ?
C40 O3 K1 111.7(3) . . ?
C40 O3 C39 110.9(5) . . ?
C37 O2 K1 111.3(3) . . ?
C38 O2 K1 113.8(3) . . ?
C38 O2 C37 113.2(4) . . ?
C47 O1 K1 113.9(3) . . ?
C36 O1 K1 112.6(3) . . ?
C36 O1 C47 112.9(4) . . ?
C45 O6 K1 112.1(3) . . ?
C46 O6 K1 117.4(4) . . ?
C46 O6 C45 114.0(5) . . ?
C43 O5 K1 111.0(3) . . ?
C44 O5 K1 116.8(4) . . ?
C44 O5 C43 114.2(6) . . ?
C42 O4 K1 113.3(4) . . ?
C42 O4 C41 113.4(6) . . ?
C41 O4 K1 113.9(3) . . ?
C48 O7 K1 115.6(4) . . ?
C51 O7 K1 119.6(3) . . ?
C51 O7 C48 110.2(4) . . ?
C20 N1 Sc1 144.8(2) . . ?
C15 N1 Sc1 91.96(19) . . ?
C15 N1 C20 120.4(3) . . ?
C15 N2 Sc1 91.61(19) . . ?
C15 N2 C23 120.8(3) . . ?
C23 N2 Sc1 143.8(2) . . ?
C30 C26 Sc1 74.2(2) . . ?
C30 C26 C27 108.2(3) . . ?
C30 C26 C31 127.2(4) . . ?
C27 C26 Sc1 74.8(2) . . ?
C27 C26 C31 124.4(4) . . ?
C31 C26 Sc1 121.8(3) . . ?
C26 C30 Sc1 73.57(19) . . ?
C26 C30 C29 107.8(3) . . ?
C26 C30 C35 126.9(4) . . ?
C29 C30 Sc1 75.10(19) . . ?
C29 C30 C35 125.2(4) . . ?
C35 C30 Sc1 119.0(2) . . ?
C30 C29 Sc1 72.46(19) . . ?
C30 C29 C34 125.0(4) . . ?
C28 C29 Sc1 74.6(2) . . ?
C28 C29 C30 107.9(3) . . ?
C28 C29 C34 126.8(4) . . ?
C34 C29 Sc1 123.8(3) . . ?
C29 C28 Sc1 73.85(19) . . ?
C29 C28 C27 108.5(3) . . ?
C29 C28 C33 125.1(4) . . ?
C27 C28 Sc1 73.1(2) . . ?
C27 C28 C33 126.0(4) . . ?
C33 C28 Sc1 124.1(3) . . ?
C26 C27 Sc1 72.7(2) . . ?
C26 C27 C32 124.8(4) . . ?
C28 C27 Sc1 75.0(2) . . ?
C28 C27 C26 107.6(3) . . ?
C28 C27 C32 126.8(4) . . ?
C32 C27 Sc1 125.9(3) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
N1 C20 H20 108.4 . . ?
N1 C20 C22 111.1(3) . . ?
N1 C20 C21 111.0(3) . . ?
C22 C20 H20 108.4 . . ?
C22 C20 C21 109.4(3) . . ?
C21 C20 H20 108.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C15 Sc1 58.19(16) . . ?
N1 C15 C16 122.3(3) . . ?
N2 C15 Sc1 58.60(17) . . ?
N2 C15 N1 114.9(3) . . ?
N2 C15 C16 122.3(3) . . ?
C16 C15 Sc1 161.0(3) . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C15 C16 C17 108.8(3) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C16 115.5(4) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.0(5) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 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 . . ?
N2 C23 H23 108.1 . . ?
N2 C23 C25 110.5(3) . . ?
N2 C23 C24 111.8(3) . . ?
C25 C23 H23 108.1 . . ?
C25 C23 C24 110.2(3) . . ?
C24 C23 H23 108.1 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Sc1 C13 H13 121.5 . . ?
C12 C13 Sc1 73.9(2) . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.1(3) . . ?
C14 C13 Sc1 73.32(19) . . ?
C14 C13 H13 121.5 . . ?
Sc1 C12 H12 121.1 . . ?
C13 C12 Sc1 73.4(2) . . ?
C13 C12 H12 121.1 . . ?
C13 C12 C11 117.7(3) . . ?
C11 C12 Sc1 73.7(2) . . ?
C11 C12 H12 121.1 . . ?
Sc1 C14 H14 117.9 . . ?
C13 C14 Sc1 72.11(19) . . ?
C13 C14 H14 117.9 . . ?
C2 C14 Sc1 104.0(2) . . ?
C2 C14 C13 117.2(3) . . ?
C2 C14 H14 117.9 . . ?
Sc1 C11 H11 117.9 . . ?
C12 C11 Sc1 72.07(18) . . ?
C12 C11 H11 117.9 . . ?
C12 C11 C3 117.2(3) . . ?
C3 C11 Sc1 104.2(2) . . ?
C3 C11 H11 117.9 . . ?
C14 C2 C3 115.9(3) . . ?
C1 C2 C14 125.8(3) . . ?
C1 C2 C3 118.2(3) . . ?
C11 C3 C2 115.0(3) . . ?
C4 C3 C11 125.8(3) . . ?
C4 C3 C2 119.1(3) . . ?
C2 C1 H1 118.5 . . ?
C2 C1 C9 123.0(3) . . ?
C9 C1 H1 118.5 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C10 122.8(3) . . ?
C10 C4 H4 118.6 . . ?
C1 C9 C10 118.3(3) . . ?
C8 C9 C1 123.8(4) . . ?
C8 C9 C10 117.9(3) . . ?
C4 C10 C9 118.3(3) . . ?
C5 C10 C4 123.4(4) . . ?
C5 C10 C9 118.2(4) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 H8 118.9 . . ?
K1 C5 H5 68.6 . . ?
C10 C5 K1 117.7(3) . . ?
C10 C5 H5 119.2 . . ?
C6 C5 K1 83.8(3) . . ?
C6 C5 C10 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.7(4) . . ?
C6 C7 H7 120.1 . . ?
K1 C6 H6 74.7 . . ?
C5 C6 K1 72.4(3) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 K1 124.4(4) . . ?
C7 C6 H6 119.9 . . ?
O4 C42 H42A 109.9 . . ?
O4 C42 H42B 109.9 . . ?
O4 C42 C43 108.9(6) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O5 C43 H43A 109.2 . . ?
O5 C43 H43B 109.2 . . ?
C42 C43 O5 112.1(5) . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
O5 C44 H44A 109.8 . . ?
O5 C44 H44B 109.8 . . ?
O5 C44 C45 109.2(6) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
O6 C45 C44 109.8(5) . . ?
O6 C45 H45A 109.7 . . ?
O6 C45 H45B 109.7 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O6 C46 H46A 110.0 . . ?
O6 C46 H46B 110.0 . . ?
O6 C46 C47 108.6(4) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
O1 C47 C46 109.9(4) . . ?
O1 C47 H47A 109.7 . . ?
O1 C47 H47B 109.7 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O1 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
O1 C36 C37 108.7(4) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
O2 C37 C36 109.6(4) . . ?
O2 C37 H37A 109.7 . . ?
O2 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O2 C38 H38A 109.9 . . ?
O2 C38 H38B 109.9 . . ?
O2 C38 C39 108.8(4) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
O3 C39 C38 108.1(4) . . ?
O3 C39 H39A 110.1 . . ?
O3 C39 H39B 110.1 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O3 C40 H40A 110.3 . . ?
O3 C40 H40B 110.3 . . ?
O3 C40 C41 107.2(6) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
C40 C41 O4 110.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O7 C48 H48A 110.1 . . ?
O7 C48 H48B 110.1 . . ?
O7 C48 C49 107.9(5) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
C48 C49 C50 105.0(7) . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C49 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C51 C50 C49 107.3(7) . . ?
C51 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
O7 C51 C50 106.8(5) . . ?
O7 C51 H51A 110.4 . . ?
O7 C51 H51B 110.4 . . ?
C50 C51 H51A 110.4 . . ?
C50 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 N1 C20 C22 -4.0(6) . . . . ?
Sc1 N1 C20 C21 117.9(4) . . . . ?
Sc1 N1 C15 N2 -15.3(3) . . . . ?
Sc1 N1 C15 C16 157.5(3) . . . . ?
Sc1 N2 C15 N1 15.2(3) . . . . ?
Sc1 N2 C15 C16 -157.6(3) . . . . ?
Sc1 N2 C23 C25 -3.0(6) . . . . ?
Sc1 N2 C23 C24 -126.2(4) . . . . ?
Sc1 C26 C30 C29 -67.9(2) . . . . ?
Sc1 C26 C30 C35 114.2(4) . . . . ?
Sc1 C26 C27 C28 67.5(3) . . . . ?
Sc1 C26 C27 C32 -122.2(4) . . . . ?
Sc1 C30 C29 C28 -66.7(2) . . . . ?
Sc1 C30 C29 C34 119.3(4) . . . . ?
Sc1 C29 C28 C27 -65.3(3) . . . . ?
Sc1 C29 C28 C33 120.7(4) . . . . ?
Sc1 C28 C27 C26 -66.0(2) . . . . ?
Sc1 C28 C27 C32 123.9(4) . . . . ?
Sc1 C15 C16 C17 -0.1(9) . . . . ?
Sc1 C13 C12 C11 -60.9(3) . . . . ?
Sc1 C13 C14 C2 96.8(3) . . . . ?
Sc1 C12 C11 C3 -97.1(3) . . . . ?
Sc1 C14 C2 C3 42.4(3) . . . . ?
Sc1 C14 C2 C1 -135.3(3) . . . . ?
Sc1 C11 C3 C2 -41.0(3) . . . . ?
Sc1 C11 C3 C4 135.7(3) . . . . ?
K1 O3 C39 C38 48.5(5) . . . . ?
K1 O3 C40 C41 -60.7(6) . . . . ?
K1 O2 C37 C36 -50.7(4) . . . . ?
K1 O2 C38 C39 52.2(5) . . . . ?
K1 O1 C47 C46 53.4(5) . . . . ?
K1 O1 C36 C37 -51.6(4) . . . . ?
K1 O6 C45 C44 -42.0(6) . . . . ?
K1 O6 C46 C47 42.5(5) . . . . ?
K1 O5 C43 C42 41.2(6) . . . . ?
K1 O5 C44 C45 -53.6(6) . . . . ?
K1 O4 C42 C43 54.6(5) . . . . ?
K1 O4 C41 C40 -38.8(5) . . . . ?
K1 O7 C48 C49 133.1(7) . . . . ?
K1 O7 C51 C50 -122.8(6) . . . . ?
K1 C5 C6 C7 120.0(5) . . . . ?
O3 C40 C41 O4 66.9(6) . . . . ?
O2 C38 C39 O3 -67.3(6) . . . . ?
O1 C36 C37 O2 70.8(5) . . . . ?
O6 C46 C47 O1 -63.4(6) . . . . ?
O5 C44 C45 O6 64.2(7) . . . . ?
O4 C42 C43 O5 -65.8(6) . . . . ?
O7 C48 C49 C50 -4.4(12) . . . . ?
N1 C15 C16 C17 -85.6(4) . . . . ?
N2 C15 C16 C17 86.6(4) . . . . ?
C26 C30 C29 Sc1 66.9(2) . . . . ?
C26 C30 C29 C28 0.1(4) . . . . ?
C26 C30 C29 C34 -173.8(4) . . . . ?
C30 C26 C27 Sc1 -67.3(2) . . . . ?
C30 C26 C27 C28 0.2(4) . . . . ?
C30 C26 C27 C32 170.5(4) . . . . ?
C30 C29 C28 Sc1 65.3(2) . . . . ?
C30 C29 C28 C27 0.0(4) . . . . ?
C30 C29 C28 C33 -174.0(4) . . . . ?
C29 C28 C27 Sc1 65.9(2) . . . . ?
C29 C28 C27 C26 -0.1(4) . . . . ?
C29 C28 C27 C32 -170.2(4) . . . . ?
C27 C26 C30 Sc1 67.7(2) . . . . ?
C27 C26 C30 C29 -0.2(4) . . . . ?
C27 C26 C30 C35 -178.1(4) . . . . ?
C31 C26 C30 Sc1 -118.2(4) . . . . ?
C31 C26 C30 C29 173.9(4) . . . . ?
C31 C26 C30 C35 -4.0(6) . . . . ?
C31 C26 C27 Sc1 118.4(4) . . . . ?
C31 C26 C27 C28 -174.1(4) . . . . ?
C31 C26 C27 C32 -3.8(6) . . . . ?
C35 C30 C29 Sc1 -115.2(4) . . . . ?
C35 C30 C29 C28 178.1(3) . . . . ?
C35 C30 C29 C34 4.1(6) . . . . ?
C34 C29 C28 Sc1 -120.9(4) . . . . ?
C34 C29 C28 C27 173.8(4) . . . . ?
C34 C29 C28 C33 -0.2(6) . . . . ?
C33 C28 C27 Sc1 -120.3(4) . . . . ?
C33 C28 C27 C26 173.8(4) . . . . ?
C33 C28 C27 C32 3.7(6) . . . . ?
C20 N1 C15 Sc1 -165.5(3) . . . . ?
C20 N1 C15 N2 179.2(3) . . . . ?
C20 N1 C15 C16 -8.0(5) . . . . ?
C15 N1 C20 C22 150.2(3) . . . . ?
C15 N1 C20 C21 -87.9(4) . . . . ?
C15 N2 C23 C25 -153.6(3) . . . . ?
C15 N2 C23 C24 83.2(4) . . . . ?
C15 C16 C17 C18 -176.4(4) . . . . ?
C16 C17 C18 C19 176.4(5) . . . . ?
C23 N2 C15 Sc1 163.1(3) . . . . ?
C23 N2 C15 N1 178.4(3) . . . . ?
C23 N2 C15 C16 5.6(5) . . . . ?
C13 C12 C11 Sc1 60.7(3) . . . . ?
C13 C12 C11 C3 -36.3(5) . . . . ?
C13 C14 C2 C3 -34.4(4) . . . . ?
C13 C14 C2 C1 147.9(3) . . . . ?
C12 C13 C14 Sc1 -61.5(3) . . . . ?
C12 C13 C14 C2 35.3(4) . . . . ?
C12 C11 C3 C2 35.9(4) . . . . ?
C12 C11 C3 C4 -147.4(3) . . . . ?
C14 C13 C12 Sc1 61.2(3) . . . . ?
C14 C13 C12 C11 0.3(5) . . . . ?
C14 C2 C3 C11 -0.8(4) . . . . ?
C14 C2 C3 C4 -177.8(3) . . . . ?
C14 C2 C1 C9 174.3(3) . . . . ?
C11 C3 C4 C10 -172.3(3) . . . . ?
C2 C3 C4 C10 4.3(5) . . . . ?
C2 C1 C9 C10 2.1(5) . . . . ?
C2 C1 C9 C8 -177.3(4) . . . . ?
C3 C2 C1 C9 -3.3(5) . . . . ?
C3 C4 C10 C9 -5.5(5) . . . . ?
C3 C4 C10 C5 172.0(4) . . . . ?
C1 C2 C3 C11 177.1(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C9 C10 C4 2.2(5) . . . . ?
C1 C9 C10 C5 -175.4(3) . . . . ?
C1 C9 C8 C7 177.0(4) . . . . ?
C4 C10 C5 K1 78.6(4) . . . . ?
C4 C10 C5 C6 178.9(4) . . . . ?
C9 C10 C5 K1 -103.9(4) . . . . ?
C9 C10 C5 C6 -3.6(6) . . . . ?
C9 C8 C7 C6 0.1(7) . . . . ?
C10 C9 C8 C7 -2.4(6) . . . . ?
C10 C5 C6 K1 -118.8(4) . . . . ?
C10 C5 C6 C7 1.3(8) . . . . ?
C8 C9 C10 C4 -178.3(4) . . . . ?
C8 C9 C10 C5 4.0(5) . . . . ?
C8 C7 C6 K1 89.1(5) . . . . ?
C8 C7 C6 C5 0.5(8) . . . . ?
C42 O4 C41 C40 -170.3(5) . . . . ?
C43 O5 C44 C45 174.6(5) . . . . ?
C44 O5 C43 C42 175.8(5) . . . . ?
C45 O6 C46 C47 176.5(5) . . . . ?
C46 O6 C45 C44 -178.4(5) . . . . ?
C47 O1 C36 C37 177.8(4) . . . . ?
C36 O1 C47 C46 -176.6(4) . . . . ?
C37 O2 C38 C39 -179.5(5) . . . . ?
C38 O2 C37 C36 179.6(4) . . . . ?
C39 O3 C40 C41 170.0(5) . . . . ?
C40 O3 C39 C38 176.2(5) . . . . ?
C41 O4 C42 C43 -173.6(4) . . . . ?
C48 O7 C51 C50 14.8(10) . . . . ?
C48 C49 C50 C51 13.3(12) . . . . ?
C49 C50 C51 O7 -17.3(11) . . . . ?
C51 O7 C48 C49 -6.3(11) . . . . ?

_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 2.034
_oxdiff_exptl_absorpt_empirical_full_min 0.381
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 2210611'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H44 N2 Sc, C18 H36 K N2 O6, C4 H10 O'
_chemical_formula_sum            'C56 H90 K N4 O7 Sc'
_chemical_formula_weight         1015.37
_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'
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                   12.5935(5)
_cell_length_b                   14.3739(10)
_cell_length_c                   16.6262(10)
_cell_angle_alpha                79.018(5)
_cell_angle_beta                 75.788(4)
_cell_angle_gamma                85.957(4)
_cell_volume                     2863.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11917
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.8580
_cell_measurement_theta_min      2.6780
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80737
_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            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36620
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.097
_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 0.996
_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     37.00  64.00   0.50   10.46    --   -3.10  19.00 120.00   54
  2  ω    -48.00  22.00   0.50   10.46    --   -3.10  19.00 120.00  140
  3  ω    -19.00  88.00   0.50   10.46    --    3.10  38.00-150.00  214
  4  ω     17.00  86.00   0.50   10.46    --    3.10  38.00 -60.00  138
  5  ω    -18.00  91.00   0.50   10.46    --    3.10  77.00 -30.00  218
  6  ω    -20.00   5.00   0.50   10.46    --    3.10  38.00 -60.00   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      -0.0159840000
_diffrn_orient_matrix_UB_12      0.0023204000
_diffrn_orient_matrix_UB_13      -0.0383920000
_diffrn_orient_matrix_UB_21      0.0555969000
_diffrn_orient_matrix_UB_22      0.0043910000
_diffrn_orient_matrix_UB_23      -0.0225520000
_diffrn_orient_matrix_UB_31      0.0055940000
_diffrn_orient_matrix_UB_32      -0.0500366000
_diffrn_orient_matrix_UB_33      0.0042920000
_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                8913
_reflns_number_total             11266
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+4.3777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1740
_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:
 C19(H19), C1(H1), C22(H22), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C36(H36A,H36B), C38(H38A,H38B), C37(H37A,H37B), C45(H45A,
 H45B), C35(H35A,H35B), C42(H42A,H42B), C41(H41A,H41B), C39(H39A,H39B),
 C40(H40A,H40B), C46(H46A,H46B), C51(H51A,H51B), C52(H52A,H52B), C43(H43A,H43B),
  C48(H48A,H48B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C55(H55A,
 H55B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C16(H16), C13(H13), C12(H12), C10(H10), C14(H14),
 C15(H15), C11(H11)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,
 H34B,H34C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C)
;
_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 0.60416(4) 0.18423(4) 0.68289(3) 0.02324(14) Uani 1 1 d . . . . .
K2 K 0.06686(5) 0.64803(4) 0.81569(4) 0.02857(16) Uani 1 1 d . . . . .
O3 O 0.24294(17) 0.52337(15) 0.80054(15) 0.0355(5) Uani 1 1 d . . . . .
O1 O -0.11519(17) 0.53057(15) 0.89549(13) 0.0343(5) Uani 1 1 d . . . . .
O4 O 0.27419(17) 0.70309(16) 0.83225(15) 0.0363(5) Uani 1 1 d . . . . .
O2 O -0.07525(17) 0.68090(16) 0.97181(14) 0.0354(5) Uani 1 1 d . . . . .
O6 O 0.04341(19) 0.82223(16) 0.71559(15) 0.0418(6) Uani 1 1 d . . . . .
O5 O 0.0628(2) 0.65455(17) 0.64658(15) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.63448(19) 0.10366(17) 0.80067(14) 0.0254(5) Uani 1 1 d . . . . .
N1 N 0.53092(19) 0.04631(17) 0.73021(15) 0.0264(5) Uani 1 1 d . . . . .
N3 N 0.0473(2) 0.46920(18) 0.75629(16) 0.0322(6) Uani 1 1 d . . . . .
N4 N 0.0868(2) 0.82646(18) 0.88306(18) 0.0359(6) Uani 1 1 d . . . . .
C17 C 0.5570(2) 0.0429(2) 0.80373(18) 0.0251(6) Uani 1 1 d . . . . .
O7 O -0.2705(3) 0.7291(2) 0.6913(2) 0.0696(8) Uani 1 1 d . . . . .
C19 C 0.4468(2) -0.0148(2) 0.72188(19) 0.0296(6) Uani 1 1 d . . . . .
H19 H 0.382133 -0.011498 0.768253 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5170(2) 0.3397(2) 0.80538(19) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.4602(2) 0.2872(2) 0.88498(19) 0.0311(7) Uani 1 1 d . . . . .
C7 C 0.2927(2) 0.1868(2) 0.7833(2) 0.0317(7) Uani 1 1 d . . . . .
C1 C 0.4499(3) 0.2887(2) 0.67890(19) 0.0307(7) Uani 1 1 d . . . . .
H1 H 0.458312 0.325575 0.621791 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6687(3) 0.2025(2) 0.52521(18) 0.0316(7) Uani 1 1 d . . . . .
C8 C 0.3453(3) 0.2416(2) 0.7042(2) 0.0310(7) Uani 1 1 d . . . . .
C44 C 0.3554(2) 0.6291(2) 0.8338(2) 0.0377(8) Uani 1 1 d . . . . .
H44A H 0.344642 0.591875 0.890171 0.045 Uiso 1 1 calc R U . . .
H44B H 0.427653 0.655952 0.818340 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6742(3) 0.1102(2) 0.87535(19) 0.0306(7) Uani 1 1 d . . . . .
H22 H 0.611044 0.115773 0.922375 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3886(2) 0.2090(2) 0.90145(19) 0.0327(7) Uani 1 1 d . . . . .
H5 H 0.384026 0.174728 0.955555 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5174(2) 0.3284(2) 0.72214(19) 0.0301(6) Uani 1 1 d . . . . .
H2 H 0.556627 0.381550 0.682788 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7275(3) 0.1246(2) 0.56077(19) 0.0330(7) Uani 1 1 d . . . . .
C36 C -0.1051(3) 0.4345(2) 0.8843(2) 0.0360(7) Uani 1 1 d . . . . .
H36A H -0.176053 0.405132 0.904887 0.043 Uiso 1 1 calc R U . . .
H36B H -0.055440 0.399963 0.916338 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3251(2) 0.1697(2) 0.8617(2) 0.0322(7) Uani 1 1 d . . . . .
H6 H 0.292981 0.115155 0.896052 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7011(3) 0.2860(2) 0.54589(19) 0.0346(7) Uani 1 1 d . . . . .
C18 C 0.5017(3) -0.0212(2) 0.88409(19) 0.0352(7) Uani 1 1 d . . . . .
H18A H 0.500154 0.008436 0.931480 0.053 Uiso 1 1 calc R U . . .
H18B H 0.541605 -0.080524 0.889653 0.053 Uiso 1 1 calc R U . . .
H18C H 0.428071 -0.032127 0.882188 0.053 Uiso 1 1 calc R U . . .
C38 C -0.1801(3) 0.6391(2) 0.9895(2) 0.0381(7) Uani 1 1 d . . . . .
H38A H -0.222161 0.672748 0.950813 0.046 Uiso 1 1 calc R U . . .
H38B H -0.220026 0.643916 1.046471 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7955(3) 0.1590(3) 0.60482(19) 0.0357(7) Uani 1 1 d . . . . .
C37 C -0.1654(3) 0.5378(2) 0.9803(2) 0.0396(8) Uani 1 1 d . . . . .
H37A H -0.120100 0.505034 1.016930 0.048 Uiso 1 1 calc R U . . .
H37B H -0.236110 0.507953 0.997069 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2691(3) 0.7574(3) 0.8960(2) 0.0404(8) Uani 1 1 d . . . . .
H45A H 0.342349 0.773568 0.896689 0.048 Uiso 1 1 calc R U . . .
H45B H 0.235475 0.721272 0.950816 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0623(3) 0.4300(2) 0.7926(2) 0.0375(7) Uani 1 1 d . . . . .
H35A H -0.060005 0.364406 0.785538 0.045 Uiso 1 1 calc R U . . .
H35B H -0.112938 0.464545 0.761443 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2439(3) 0.4409(2) 0.7643(2) 0.0413(8) Uani 1 1 d . . . . .
H42A H 0.293677 0.393159 0.785193 0.050 Uiso 1 1 calc R U . . .
H42B H 0.269295 0.456851 0.703465 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7791(3) 0.2585(3) 0.5952(2) 0.0373(8) Uani 1 1 d . . . . .
C41 C 0.1297(3) 0.4024(2) 0.7870(2) 0.0384(8) Uani 1 1 d . . . . .
H41A H 0.132150 0.345000 0.763942 0.046 Uiso 1 1 calc R U . . .
H41B H 0.106309 0.385365 0.847932 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4146(3) 0.0218(2) 0.6392(2) 0.0386(8) Uani 1 1 d . . . . .
H20A H 0.393241 0.087606 0.636072 0.058 Uiso 1 1 calc R U . . .
H20B H 0.354274 -0.013641 0.636214 0.058 Uiso 1 1 calc R U . . .
H20C H 0.475748 0.014640 0.593091 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7441(3) 0.0230(3) 0.9012(2) 0.0447(8) Uani 1 1 d . . . . .
H24A H 0.699643 -0.032196 0.918109 0.067 Uiso 1 1 calc R U . . .
H24B H 0.772916 0.032168 0.947411 0.067 Uiso 1 1 calc R U . . .
H24C H 0.803550 0.014336 0.854250 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7425(3) 0.1983(2) 0.8567(2) 0.0384(8) Uani 1 1 d . . . . .
H23A H 0.808621 0.190582 0.814850 0.058 Uiso 1 1 calc R U . . .
H23B H 0.760662 0.207474 0.907416 0.058 Uiso 1 1 calc R U . . .
H23C H 0.701361 0.252509 0.836083 0.058 Uiso 1 1 calc R U . . .
C39 C -0.0856(3) 0.7737(2) 0.9905(2) 0.0431(8) Uani 1 1 d . . . . .
H39A H -0.121348 0.771568 1.049533 0.052 Uiso 1 1 calc R U . . .
H39B H -0.130404 0.813069 0.956862 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4857(3) -0.1178(2) 0.7254(2) 0.0408(8) Uani 1 1 d . . . . .
H21A H 0.548849 -0.122240 0.680046 0.061 Uiso 1 1 calc R U . . .
H21B H 0.428223 -0.155013 0.720082 0.061 Uiso 1 1 calc R U . . .
H21C H 0.504591 -0.141228 0.778286 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0262(3) 0.8156(3) 0.9716(2) 0.0436(8) Uani 1 1 d . . . . .
H40A H 0.017840 0.877367 0.988208 0.052 Uiso 1 1 calc R U . . .
H40B H 0.069637 0.775589 1.006047 0.052 Uiso 1 1 calc R U . . .
C46 C 0.2025(3) 0.8456(2) 0.8772(2) 0.0417(8) Uani 1 1 d . . . . .
H46A H 0.205139 0.886838 0.916539 0.050 Uiso 1 1 calc R U . . .
H46B H 0.234646 0.878783 0.820847 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2894(3) 0.2493(3) 0.6373(2) 0.0439(8) Uani 1 1 d . . . . .
H9 H 0.321103 0.285116 0.585141 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5855(3) 0.4143(2) 0.8091(2) 0.0411(8) Uani 1 1 d . . . . .
H16 H 0.625306 0.447791 0.758420 0.049 Uiso 1 1 calc R U . . .
C51 C 0.0791(3) 0.9040(2) 0.7370(3) 0.0496(9) Uani 1 1 d . . . . .
H51A H 0.051471 0.960670 0.705889 0.059 Uiso 1 1 calc R U . . .
H51B H 0.158517 0.905066 0.721831 0.059 Uiso 1 1 calc R U . . .
C52 C 0.0382(3) 0.9027(2) 0.8300(3) 0.0469(9) Uani 1 1 d . . . . .
H52A H 0.053533 0.963056 0.842103 0.056 Uiso 1 1 calc R U . . .
H52B H -0.040650 0.896076 0.844995 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3471(3) 0.5674(2) 0.7733(2) 0.0409(8) Uani 1 1 d . . . . .
H43A H 0.354528 0.604962 0.717271 0.049 Uiso 1 1 calc R U . . .
H43B H 0.405284 0.519313 0.771026 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5914(3) 0.2009(3) 0.4690(2) 0.0445(8) Uani 1 1 d . . . . .
H30A H 0.569999 0.136900 0.473512 0.067 Uiso 1 1 calc R U . . .
H30B H 0.627491 0.225073 0.411545 0.067 Uiso 1 1 calc R U . . .
H30C H 0.527541 0.239551 0.486043 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4783(3) 0.3140(3) 0.9590(2) 0.0451(9) Uani 1 1 d . . . . .
H13 H 0.444780 0.278658 1.010920 0.054 Uiso 1 1 calc R U . . .
C48 C 0.0164(4) 0.5763(3) 0.6276(2) 0.0519(9) Uani 1 1 d . . . . .
H48A H 0.028673 0.581631 0.566994 0.062 Uiso 1 1 calc R U . . .
H48B H -0.062003 0.575844 0.651680 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1931(3) 0.1416(2) 0.7875(3) 0.0432(8) Uani 1 1 d . . . . .
H12 H 0.160568 0.103131 0.837983 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1919(3) 0.2068(3) 0.6463(3) 0.0557(11) Uani 1 1 d . . . . .
H10 H 0.158525 0.215193 0.601289 0.067 Uiso 1 1 calc R U . . .
C31 C 0.7275(3) 0.0233(3) 0.5491(2) 0.0455(8) Uani 1 1 d . . . . .
H31A H 0.714363 -0.017661 0.603184 0.068 Uiso 1 1 calc R U . . .
H31B H 0.797325 0.007111 0.515312 0.068 Uiso 1 1 calc R U . . .
H31C H 0.670914 0.015980 0.521445 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0690(3) 0.4862(3) 0.6636(2) 0.0463(9) Uani 1 1 d . . . . .
H47A H 0.042122 0.433291 0.646386 0.056 Uiso 1 1 calc R U . . .
H47B H 0.147490 0.488543 0.640395 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5407(3) 0.3875(3) 0.9592(3) 0.0558(11) Uani 1 1 d . . . . .
H14 H 0.546823 0.403088 1.009667 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5955(3) 0.4389(3) 0.8817(3) 0.0526(10) Uani 1 1 d . . . . .
H15 H 0.638581 0.489577 0.879966 0.063 Uiso 1 1 calc R U . . .
C34 C 0.6689(4) 0.3849(3) 0.5114(2) 0.0517(10) Uani 1 1 d . . . . .
H34A H 0.590986 0.389296 0.517433 0.078 Uiso 1 1 calc R U . . .
H34B H 0.705235 0.400687 0.452848 0.078 Uiso 1 1 calc R U . . .
H34C H 0.689720 0.428190 0.541918 0.078 Uiso 1 1 calc R U . . .
C49 C 0.0235(4) 0.7428(3) 0.6069(2) 0.0546(10) Uani 1 1 d . . . . .
H49A H -0.055381 0.748316 0.626743 0.066 Uiso 1 1 calc R U . . .
H49B H 0.040848 0.746096 0.546269 0.066 Uiso 1 1 calc R U . . .
C32 C 0.8773(3) 0.0997(3) 0.6453(2) 0.0541(10) Uani 1 1 d . . . . .
H32A H 0.899133 0.133257 0.683110 0.081 Uiso 1 1 calc R U . . .
H32B H 0.940254 0.086781 0.602604 0.081 Uiso 1 1 calc R U . . .
H32C H 0.844859 0.041099 0.676298 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1432(3) 0.1513(3) 0.7227(3) 0.0544(10) Uani 1 1 d . . . . .
H11 H 0.077753 0.121382 0.729321 0.065 Uiso 1 1 calc R U . . .
C33 C 0.8380(3) 0.3258(3) 0.6283(3) 0.0569(11) Uani 1 1 d . . . . .
H33A H 0.785760 0.357578 0.667167 0.085 Uiso 1 1 calc R U . . .
H33B H 0.875438 0.371710 0.582047 0.085 Uiso 1 1 calc R U . . .
H33C H 0.890171 0.290664 0.656525 0.085 Uiso 1 1 calc R U . . .
C50 C 0.0774(4) 0.8217(3) 0.6281(2) 0.0549(10) Uani 1 1 d . . . . .
H50A H 0.156375 0.813146 0.612022 0.066 Uiso 1 1 calc R U . . .
H50B H 0.057683 0.881878 0.596929 0.066 Uiso 1 1 calc R U . . .
C55 C -0.3123(5) 0.6483(4) 0.6780(3) 0.0796(15) Uani 1 1 d . . . . .
H55A H -0.388656 0.642950 0.708244 0.096 Uiso 1 1 calc R U . . .
H55B H -0.272554 0.592957 0.700023 0.096 Uiso 1 1 calc R U . . .
C54 C -0.2778(5) 0.7280(4) 0.7774(3) 0.0755(14) Uani 1 1 d . . . . .
H54A H -0.231173 0.677617 0.798837 0.091 Uiso 1 1 calc R U . . .
H54B H -0.352686 0.717082 0.809646 0.091 Uiso 1 1 calc R U . . .
C53 C -0.2426(4) 0.8202(4) 0.7854(4) 0.0854(16) Uani 1 1 d . . . . .
H53A H -0.167375 0.829030 0.755526 0.128 Uiso 1 1 calc R U . . .
H53B H -0.249794 0.822233 0.843926 0.128 Uiso 1 1 calc R U . . .
H53C H -0.287413 0.869709 0.762113 0.128 Uiso 1 1 calc R U . . .
C56 C -0.3034(7) 0.6511(6) 0.5872(4) 0.127(3) Uani 1 1 d . . . . .
H56A H -0.230713 0.631439 0.561161 0.190 Uiso 1 1 calc R U . . .
H56B H -0.318226 0.714588 0.560980 0.190 Uiso 1 1 calc R U . . .
H56C H -0.355488 0.609210 0.580649 0.190 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 N2 2.182(2) . ?
Sc1 N1 2.170(2) . ?
Sc1 C17 2.559(3) . ?
Sc1 C1 2.376(3) . ?
Sc1 C25 2.515(3) . ?
Sc1 C2 2.399(3) . ?
Sc1 C26 2.489(3) . ?
Sc1 C29 2.537(3) . ?
Sc1 C27 2.478(3) . ?
Sc1 C28 2.506(3) . ?
K2 O3 2.744(2) . ?
K2 O1 2.840(2) . ?
K2 O4 2.872(2) . ?
K2 O2 2.869(2) . ?
K2 O6 2.771(2) . ?
K2 O5 2.808(2) . ?
K2 N3 2.970(3) . ?
K2 N4 3.036(3) . ?
O3 C42 1.426(4) . ?
O3 C43 1.428(4) . ?
O1 C36 1.421(4) . ?
O1 C37 1.417(4) . ?
O4 C44 1.424(4) . ?
O4 C45 1.418(4) . ?
O2 C38 1.429(4) . ?
O2 C39 1.416(4) . ?
O6 C51 1.422(4) . ?
O6 C50 1.413(5) . ?
O5 C48 1.423(5) . ?
O5 C49 1.428(4) . ?
N2 C17 1.340(4) . ?
N2 C22 1.469(3) . ?
N1 C17 1.333(4) . ?
N1 C19 1.471(4) . ?
N3 C35 1.470(4) . ?
N3 C41 1.481(4) . ?
N3 C47 1.472(4) . ?
N4 C40 1.467(4) . ?
N4 C46 1.478(4) . ?
N4 C52 1.468(5) . ?
C17 C18 1.511(4) . ?
O7 C55 1.383(6) . ?
O7 C54 1.410(5) . ?
C19 H19 0.9800 . ?
C19 C20 1.516(4) . ?
C19 C21 1.521(4) . ?
C3 C4 1.437(4) . ?
C3 C2 1.423(4) . ?
C3 C16 1.442(4) . ?
C4 C5 1.434(5) . ?
C4 C13 1.431(4) . ?
C7 C8 1.429(5) . ?
C7 C6 1.432(5) . ?
C7 C12 1.433(4) . ?
C1 H1 0.9800 . ?
C1 C8 1.455(4) . ?
C1 C2 1.445(4) . ?
C25 C26 1.413(5) . ?
C25 C29 1.422(4) . ?
C25 C30 1.510(4) . ?
C8 C9 1.438(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.488(5) . ?
C22 H22 0.9800 . ?
C22 C24 1.535(4) . ?
C22 C23 1.521(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(4) . ?
C2 H2 0.9800 . ?
C26 C27 1.421(4) . ?
C26 C31 1.505(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.499(5) . ?
C6 H6 0.9300 . ?
C29 C28 1.419(5) . ?
C29 C34 1.495(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.487(5) . ?
C27 C28 1.415(5) . ?
C27 C32 1.496(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.496(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.511(5) . ?
C28 C33 1.513(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.509(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.358(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.501(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.362(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.501(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.355(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.398(6) . ?
C15 H15 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.500(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C11 H11 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.479(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.467(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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 C17 31.59(9) . . ?
N2 Sc1 C1 122.38(10) . . ?
N2 Sc1 C25 142.70(10) . . ?
N2 Sc1 C2 103.57(10) . . ?
N2 Sc1 C26 109.98(10) . . ?
N2 Sc1 C29 141.42(10) . . ?
N2 Sc1 C27 92.34(10) . . ?
N2 Sc1 C28 108.75(10) . . ?
N1 Sc1 N2 61.99(9) . . ?
N1 Sc1 C17 31.39(9) . . ?
N1 Sc1 C1 103.16(10) . . ?
N1 Sc1 C25 107.96(10) . . ?
N1 Sc1 C2 123.36(10) . . ?
N1 Sc1 C26 91.01(10) . . ?
N1 Sc1 C29 140.59(10) . . ?
N1 Sc1 C27 107.79(11) . . ?
N1 Sc1 C28 140.70(11) . . ?
C1 Sc1 C17 110.85(10) . . ?
C1 Sc1 C25 94.57(11) . . ?
C1 Sc1 C2 35.22(10) . . ?
C1 Sc1 C26 126.45(11) . . ?
C1 Sc1 C29 87.12(11) . . ?
C1 Sc1 C27 141.68(11) . . ?
C1 Sc1 C28 112.33(11) . . ?
C25 Sc1 C17 134.52(10) . . ?
C25 Sc1 C29 32.69(10) . . ?
C2 Sc1 C17 111.73(10) . . ?
C2 Sc1 C25 110.62(11) . . ?
C2 Sc1 C26 140.64(11) . . ?
C2 Sc1 C29 86.56(11) . . ?
C2 Sc1 C27 128.15(11) . . ?
C2 Sc1 C28 95.76(11) . . ?
C26 Sc1 C17 107.62(10) . . ?
C26 Sc1 C25 32.80(10) . . ?
C26 Sc1 C29 54.32(11) . . ?
C26 Sc1 C28 54.52(11) . . ?
C29 Sc1 C17 160.92(10) . . ?
C27 Sc1 C17 107.35(10) . . ?
C27 Sc1 C25 54.76(10) . . ?
C27 Sc1 C26 33.24(10) . . ?
C27 Sc1 C29 54.58(11) . . ?
C27 Sc1 C28 32.98(12) . . ?
C28 Sc1 C17 134.50(11) . . ?
C28 Sc1 C25 54.30(10) . . ?
C28 Sc1 C29 32.67(11) . . ?
O3 K2 O1 103.93(7) . . ?
O3 K2 O4 59.89(6) . . ?
O3 K2 O2 125.35(7) . . ?
O3 K2 O6 128.51(7) . . ?
O3 K2 O5 90.93(7) . . ?
O3 K2 N3 61.59(7) . . ?
O3 K2 N4 117.62(7) . . ?
O1 K2 O4 143.89(7) . . ?
O1 K2 O2 59.57(6) . . ?
O1 K2 N3 60.28(7) . . ?
O1 K2 N4 118.58(7) . . ?
O4 K2 N3 120.81(7) . . ?
O4 K2 N4 58.79(7) . . ?
O2 K2 O4 101.47(7) . . ?
O2 K2 N3 118.80(7) . . ?
O2 K2 N4 59.73(7) . . ?
O6 K2 O1 121.57(7) . . ?
O6 K2 O4 90.07(7) . . ?
O6 K2 O2 99.43(7) . . ?
O6 K2 O5 61.00(7) . . ?
O6 K2 N3 120.65(8) . . ?
O6 K2 N4 61.52(8) . . ?
O5 K2 O1 99.28(7) . . ?
O5 K2 O4 112.18(7) . . ?
O5 K2 O2 140.08(7) . . ?
O5 K2 N3 60.57(7) . . ?
O5 K2 N4 121.62(8) . . ?
N3 K2 N4 177.81(8) . . ?
C42 O3 K2 121.56(18) . . ?
C42 O3 C43 111.2(2) . . ?
C43 O3 K2 114.39(18) . . ?
C36 O1 K2 117.43(17) . . ?
C37 O1 K2 116.20(17) . . ?
C37 O1 C36 111.1(2) . . ?
C44 O4 K2 115.01(17) . . ?
C45 O4 K2 115.58(18) . . ?
C45 O4 C44 111.9(3) . . ?
C38 O2 K2 113.48(18) . . ?
C39 O2 K2 118.93(19) . . ?
C39 O2 C38 111.0(2) . . ?
C51 O6 K2 118.1(2) . . ?
C50 O6 K2 114.0(2) . . ?
C50 O6 C51 111.9(3) . . ?
C48 O5 K2 117.0(2) . . ?
C48 O5 C49 111.5(3) . . ?
C49 O5 K2 114.3(2) . . ?
C17 N2 Sc1 89.88(16) . . ?
C17 N2 C22 121.9(2) . . ?
C22 N2 Sc1 144.04(19) . . ?
C17 N1 Sc1 90.62(17) . . ?
C17 N1 C19 121.5(2) . . ?
C19 N1 Sc1 143.4(2) . . ?
C35 N3 K2 110.93(18) . . ?
C35 N3 C41 109.2(3) . . ?
C35 N3 C47 109.5(3) . . ?
C41 N3 K2 105.62(17) . . ?
C47 N3 K2 110.20(19) . . ?
C47 N3 C41 111.3(3) . . ?
C40 N4 K2 109.47(18) . . ?
C40 N4 C46 108.9(3) . . ?
C40 N4 C52 111.2(3) . . ?
C46 N4 K2 111.40(18) . . ?
C52 N4 K2 105.0(2) . . ?
C52 N4 C46 110.8(3) . . ?
N2 C17 Sc1 58.53(14) . . ?
N2 C17 C18 122.9(3) . . ?
N1 C17 Sc1 57.98(14) . . ?
N1 C17 N2 113.9(2) . . ?
N1 C17 C18 123.2(3) . . ?
C18 C17 Sc1 163.1(2) . . ?
C55 O7 C54 112.2(4) . . ?
N1 C19 H19 108.5 . . ?
N1 C19 C20 109.1(2) . . ?
N1 C19 C21 112.4(3) . . ?
C20 C19 H19 108.5 . . ?
C20 C19 C21 109.7(3) . . ?
C21 C19 H19 108.5 . . ?
C4 C3 C16 116.2(3) . . ?
C2 C3 C4 129.5(3) . . ?
C2 C3 C16 114.3(3) . . ?
C5 C4 C3 129.0(3) . . ?
C13 C4 C3 116.6(3) . . ?
C13 C4 C5 114.3(3) . . ?
C8 C7 C6 129.1(3) . . ?
C8 C7 C12 117.4(3) . . ?
C6 C7 C12 113.5(3) . . ?
Sc1 C1 H1 109.2 . . ?
C8 C1 Sc1 114.2(2) . . ?
C8 C1 H1 109.2 . . ?
C2 C1 Sc1 73.26(17) . . ?
C2 C1 H1 109.2 . . ?
C2 C1 C8 135.1(3) . . ?
C26 C25 Sc1 72.59(17) . . ?
C26 C25 C29 108.1(3) . . ?
C26 C25 C30 127.1(3) . . ?
C29 C25 Sc1 74.50(17) . . ?
C29 C25 C30 124.7(3) . . ?
C30 C25 Sc1 122.5(2) . . ?
C7 C8 C1 130.0(3) . . ?
C7 C8 C9 116.1(3) . . ?
C9 C8 C1 113.9(3) . . ?
O4 C44 H44A 109.8 . . ?
O4 C44 H44B 109.8 . . ?
O4 C44 C43 109.4(3) . . ?
H44A C44 H44B 108.2 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
N2 C22 H22 108.8 . . ?
N2 C22 C24 112.2(2) . . ?
N2 C22 C23 109.1(2) . . ?
C24 C22 H22 108.8 . . ?
C23 C22 H22 108.8 . . ?
C23 C22 C24 109.0(3) . . ?
C4 C5 H5 110.4 . . ?
C6 C5 C4 139.1(3) . . ?
C6 C5 H5 110.4 . . ?
Sc1 C2 H2 107.9 . . ?
C3 C2 Sc1 114.7(2) . . ?
C3 C2 C1 139.1(3) . . ?
C3 C2 H2 107.9 . . ?
C1 C2 Sc1 71.52(17) . . ?
C1 C2 H2 107.9 . . ?
C25 C26 Sc1 74.61(17) . . ?
C25 C26 C27 108.3(3) . . ?
C25 C26 C31 127.0(3) . . ?
C27 C26 Sc1 72.96(18) . . ?
C27 C26 C31 124.5(3) . . ?
C31 C26 Sc1 122.3(2) . . ?
O1 C36 H36A 109.7 . . ?
O1 C36 H36B 109.7 . . ?
O1 C36 C35 109.7(3) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C7 C6 H6 110.3 . . ?
C5 C6 C7 139.4(3) . . ?
C5 C6 H6 110.3 . . ?
C25 C29 Sc1 72.81(17) . . ?
C25 C29 C34 125.1(3) . . ?
C28 C29 Sc1 72.47(17) . . ?
C28 C29 C25 107.5(3) . . ?
C28 C29 C34 126.9(3) . . ?
C34 C29 Sc1 126.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C38 H38A 109.8 . . ?
O2 C38 H38B 109.8 . . ?
O2 C38 C37 109.6(3) . . ?
H38A C38 H38B 108.2 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C26 C27 Sc1 73.80(18) . . ?
C26 C27 C32 124.7(3) . . ?
C28 C27 Sc1 74.59(18) . . ?
C28 C27 C26 107.6(3) . . ?
C28 C27 C32 127.4(3) . . ?
C32 C27 Sc1 122.3(2) . . ?
O1 C37 C38 110.1(3) . . ?
O1 C37 H37A 109.6 . . ?
O1 C37 H37B 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
O4 C45 H45A 110.1 . . ?
O4 C45 H45B 110.1 . . ?
O4 C45 C46 108.0(3) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
N3 C35 C36 113.9(3) . . ?
N3 C35 H35A 108.8 . . ?
N3 C35 H35B 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
O3 C42 H42A 109.7 . . ?
O3 C42 H42B 109.7 . . ?
O3 C42 C41 109.6(3) . . ?
H42A C42 H42B 108.2 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C29 C28 Sc1 74.85(18) . . ?
C29 C28 C33 125.2(3) . . ?
C27 C28 Sc1 72.43(17) . . ?
C27 C28 C29 108.5(3) . . ?
C27 C28 C33 126.3(3) . . ?
C33 C28 Sc1 120.9(2) . . ?
N3 C41 C42 114.2(3) . . ?
N3 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 C39 H39A 109.7 . . ?
O2 C39 H39B 109.7 . . ?
O2 C39 C40 109.8(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
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 . . ?
N4 C40 C39 114.9(3) . . ?
N4 C40 H40A 108.5 . . ?
N4 C40 H40B 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
N4 C46 C45 112.9(3) . . ?
N4 C46 H46A 109.0 . . ?
N4 C46 H46B 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C8 C9 H9 118.2 . . ?
C10 C9 C8 123.6(4) . . ?
C10 C9 H9 118.2 . . ?
C3 C16 H16 117.9 . . ?
C15 C16 C3 124.3(4) . . ?
C15 C16 H16 117.9 . . ?
O6 C51 H51A 109.7 . . ?
O6 C51 H51B 109.7 . . ?
O6 C51 C52 109.8(3) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
N4 C52 C51 114.2(3) . . ?
N4 C52 H52A 108.7 . . ?
N4 C52 H52B 108.7 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
O3 C43 C44 108.8(3) . . ?
O3 C43 H43A 109.9 . . ?
O3 C43 H43B 109.9 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
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 . . ?
C4 C13 H13 117.6 . . ?
C14 C13 C4 124.9(4) . . ?
C14 C13 H13 117.6 . . ?
O5 C48 H48A 109.9 . . ?
O5 C48 H48B 109.9 . . ?
O5 C48 C47 109.0(3) . . ?
H48A C48 H48B 108.3 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C7 C12 H12 117.8 . . ?
C11 C12 C7 124.3(4) . . ?
C11 C12 H12 117.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
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 . . ?
N3 C47 C48 113.3(3) . . ?
N3 C47 H47A 108.9 . . ?
N3 C47 H47B 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
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 . . ?
O5 C49 H49A 110.0 . . ?
O5 C49 H49B 110.0 . . ?
O5 C49 C50 108.6(3) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
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 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
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 . . ?
O6 C50 C49 109.8(3) . . ?
O6 C50 H50A 109.7 . . ?
O6 C50 H50B 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
O7 C55 H55A 109.4 . . ?
O7 C55 H55B 109.4 . . ?
O7 C55 C56 111.1(5) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
O7 C54 H54A 110.1 . . ?
O7 C54 H54B 110.1 . . ?
O7 C54 C53 107.9(5) . . ?
H54A C54 H54B 108.4 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 C17 N1 17.9(2) . . . . ?
Sc1 N2 C17 C18 -160.1(3) . . . . ?
Sc1 N2 C22 C24 -140.3(3) . . . . ?
Sc1 N2 C22 C23 -19.4(4) . . . . ?
Sc1 N1 C17 N2 -18.0(2) . . . . ?
Sc1 N1 C17 C18 160.0(3) . . . . ?
Sc1 N1 C19 C20 17.8(4) . . . . ?
Sc1 N1 C19 C21 139.6(3) . . . . ?
Sc1 C1 C8 C7 63.1(4) . . . . ?
Sc1 C1 C8 C9 -114.3(3) . . . . ?
Sc1 C1 C2 C3 -106.7(4) . . . . ?
Sc1 C25 C26 C27 -65.7(2) . . . . ?
Sc1 C25 C26 C31 119.1(3) . . . . ?
Sc1 C25 C29 C28 64.6(2) . . . . ?
Sc1 C25 C29 C34 -122.8(3) . . . . ?
Sc1 C26 C27 C28 -67.5(2) . . . . ?
Sc1 C26 C27 C32 118.4(3) . . . . ?
Sc1 C29 C28 C27 65.1(2) . . . . ?
Sc1 C29 C28 C33 -117.4(3) . . . . ?
Sc1 C27 C28 C29 -66.7(2) . . . . ?
Sc1 C27 C28 C33 115.8(3) . . . . ?
K2 O3 C42 C41 -34.8(4) . . . . ?
K2 O3 C43 C44 57.8(3) . . . . ?
K2 O1 C36 C35 -48.5(3) . . . . ?
K2 O1 C37 C38 45.1(3) . . . . ?
K2 O4 C44 C43 38.2(3) . . . . ?
K2 O4 C45 C46 -59.0(3) . . . . ?
K2 O2 C38 C37 50.6(3) . . . . ?
K2 O2 C39 C40 -45.9(4) . . . . ?
K2 O6 C51 C52 -46.3(3) . . . . ?
K2 O6 C50 C49 51.4(4) . . . . ?
K2 O5 C48 C47 -51.4(4) . . . . ?
K2 O5 C49 C50 45.6(3) . . . . ?
K2 N3 C35 C36 -42.5(3) . . . . ?
K2 N3 C41 C42 -52.2(3) . . . . ?
K2 N3 C47 C48 -42.3(3) . . . . ?
K2 N4 C40 C39 -44.4(3) . . . . ?
K2 N4 C46 C45 -37.8(3) . . . . ?
K2 N4 C52 C51 -48.7(3) . . . . ?
O3 C42 C41 N3 60.7(4) . . . . ?
O1 C36 C35 N3 61.9(4) . . . . ?
O4 C44 C43 O3 -63.5(3) . . . . ?
O4 C45 C46 N4 65.1(4) . . . . ?
O2 C38 C37 O1 -64.2(3) . . . . ?
O2 C39 C40 N4 61.9(4) . . . . ?
O6 C51 C52 N4 67.1(4) . . . . ?
O5 C48 C47 N3 63.7(4) . . . . ?
O5 C49 C50 O6 -65.3(4) . . . . ?
C17 N2 C22 C24 71.0(4) . . . . ?
C17 N2 C22 C23 -168.0(3) . . . . ?
C17 N1 C19 C20 165.6(3) . . . . ?
C17 N1 C19 C21 -72.6(3) . . . . ?
C19 N1 C17 Sc1 -161.5(3) . . . . ?
C19 N1 C17 N2 -179.5(2) . . . . ?
C19 N1 C17 C18 -1.5(4) . . . . ?
C3 C4 C5 C6 -21.1(6) . . . . ?
C3 C4 C13 C14 3.0(5) . . . . ?
C3 C16 C15 C14 2.8(6) . . . . ?
C4 C3 C2 Sc1 -67.4(4) . . . . ?
C4 C3 C2 C1 22.5(6) . . . . ?
C4 C3 C16 C15 -2.4(5) . . . . ?
C4 C5 C6 C7 -2.7(7) . . . . ?
C4 C13 C14 C15 -2.7(6) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C7 C12 C11 C10 1.4(6) . . . . ?
C1 C8 C9 C10 177.1(3) . . . . ?
C25 C26 C27 Sc1 66.8(2) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C25 C26 C27 C32 -174.8(3) . . . . ?
C25 C29 C28 Sc1 -64.9(2) . . . . ?
C25 C29 C28 C27 0.3(3) . . . . ?
C25 C29 C28 C33 177.7(3) . . . . ?
C8 C7 C6 C5 21.7(6) . . . . ?
C8 C7 C12 C11 -3.3(5) . . . . ?
C8 C1 C2 Sc1 107.7(4) . . . . ?
C8 C1 C2 C3 1.0(7) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C44 O4 C45 C46 166.8(3) . . . . ?
C22 N2 C17 Sc1 162.2(3) . . . . ?
C22 N2 C17 N1 -179.9(2) . . . . ?
C22 N2 C17 C18 2.1(4) . . . . ?
C5 C4 C13 C14 -178.3(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C13 178.5(3) . . . . ?
C2 C3 C16 C15 178.5(3) . . . . ?
C2 C1 C8 C7 -27.1(6) . . . . ?
C2 C1 C8 C9 155.5(3) . . . . ?
C26 C25 C29 Sc1 -65.4(2) . . . . ?
C26 C25 C29 C28 -0.7(3) . . . . ?
C26 C25 C29 C34 171.9(3) . . . . ?
C26 C27 C28 Sc1 67.0(2) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C26 C27 C28 C33 -177.2(3) . . . . ?
C36 O1 C37 C38 -177.2(3) . . . . ?
C6 C7 C8 C1 5.6(5) . . . . ?
C6 C7 C8 C9 -177.0(3) . . . . ?
C6 C7 C12 C11 176.5(3) . . . . ?
C29 C25 C26 Sc1 66.6(2) . . . . ?
C29 C25 C26 C27 0.9(3) . . . . ?
C29 C25 C26 C31 -174.3(3) . . . . ?
C38 O2 C39 C40 179.7(3) . . . . ?
C37 O1 C36 C35 174.3(3) . . . . ?
C45 O4 C44 C43 172.7(3) . . . . ?
C35 N3 C41 C42 -171.6(3) . . . . ?
C35 N3 C47 C48 80.0(4) . . . . ?
C42 O3 C43 C44 -159.8(3) . . . . ?
C41 N3 C35 C36 73.5(3) . . . . ?
C41 N3 C47 C48 -159.2(3) . . . . ?
C39 O2 C38 C37 -172.4(3) . . . . ?
C40 N4 C46 C45 83.0(3) . . . . ?
C40 N4 C52 C51 -167.0(3) . . . . ?
C46 N4 C40 C39 -166.4(3) . . . . ?
C46 N4 C52 C51 71.7(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C16 C3 C4 C5 -178.9(3) . . . . ?
C16 C3 C4 C13 -0.4(4) . . . . ?
C16 C3 C2 Sc1 111.5(3) . . . . ?
C16 C3 C2 C1 -158.6(4) . . . . ?
C51 O6 C50 C49 -171.2(3) . . . . ?
C52 N4 C40 C39 71.2(4) . . . . ?
C52 N4 C46 C45 -154.4(3) . . . . ?
C43 O3 C42 C41 -174.1(3) . . . . ?
C30 C25 C26 Sc1 -118.0(3) . . . . ?
C30 C25 C26 C27 176.3(3) . . . . ?
C30 C25 C26 C31 1.2(5) . . . . ?
C30 C25 C29 Sc1 119.1(3) . . . . ?
C30 C25 C29 C28 -176.3(3) . . . . ?
C30 C25 C29 C34 -3.7(5) . . . . ?
C13 C4 C5 C6 160.3(4) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C48 O5 C49 C50 -178.8(3) . . . . ?
C12 C7 C8 C1 -174.6(3) . . . . ?
C12 C7 C8 C9 2.8(4) . . . . ?
C12 C7 C6 C5 -158.1(4) . . . . ?
C31 C26 C27 Sc1 -117.9(3) . . . . ?
C31 C26 C27 C28 174.6(3) . . . . ?
C31 C26 C27 C32 0.5(5) . . . . ?
C47 N3 C35 C36 -164.3(3) . . . . ?
C47 N3 C41 C42 67.4(4) . . . . ?
C34 C29 C28 Sc1 122.7(3) . . . . ?
C34 C29 C28 C27 -172.2(3) . . . . ?
C34 C29 C28 C33 5.3(5) . . . . ?
C49 O5 C48 C47 174.4(3) . . . . ?
C32 C27 C28 Sc1 -119.1(3) . . . . ?
C32 C27 C28 C29 174.2(3) . . . . ?
C32 C27 C28 C33 -3.2(5) . . . . ?
C50 O6 C51 C52 178.3(3) . . . . ?
C55 O7 C54 C53 -174.1(4) . . . . ?
C54 O7 C55 C56 -179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.741
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2210605'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H40 Lu N2), 2(C18 H36 K N2 O6), 3(C4 H8 O)'
_chemical_formula_sum            'C104 H176 K2 Lu2 N8 O15'
_chemical_formula_weight         2206.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu 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'
Lu Lu -0.4720 5.8584 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.2986(6)
_cell_length_b                   10.8607(2)
_cell_length_c                   33.5531(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.797(2)
_cell_angle_gamma                90
_cell_volume                     10963.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30979
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.6540
_cell_measurement_theta_min      2.2130
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            41569
_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         2.062
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  58.00   0.50    1.03    --  -12.90   0.00-150.00  320
  2  ω    -10.00  43.00   0.50    1.03    --   12.90 -57.00 -30.00  106
  3  ω    -26.00  35.00   0.50    1.03    --   12.90  37.00  60.00  122
  4  ω     62.00  87.00   0.50    1.03    --   12.90  37.00  60.00   50
  5  ω    -73.00 -48.00   0.50    1.03    --   12.90 -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      -0.0136997000
_diffrn_orient_matrix_UB_12      0.0180130000
_diffrn_orient_matrix_UB_13      -0.0176436000
_diffrn_orient_matrix_UB_21      -0.0187906000
_diffrn_orient_matrix_UB_22      -0.0249649000
_diffrn_orient_matrix_UB_23      0.0078733000
_diffrn_orient_matrix_UB_31      -0.0038640000
_diffrn_orient_matrix_UB_32      0.0575924000
_diffrn_orient_matrix_UB_33      0.0089469000
_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                10982
_reflns_number_total             12528
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12528
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+19.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0666
_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
 O8-C54 = O8-C51 = C52-C51 = C53-C52 = C53-C54
 1.54 with sigma of 0.01
 O7-C50 = C49-C50 = C48-C49 = C47-C48 = O7-C47
 1.54 with sigma of 0.01
 C52'-C51' = O8'-C51' = O8'-C54' = C53'-C54' = C53'-C52'
 1.54 with sigma of 0.01
 C52-O8
 2.5 with sigma of 0.01
 C53-C51
 2.5 with sigma of 0.01
 O8-C53
 2.5 with sigma of 0.01
 C51-C54
 2.5 with sigma of 0.01
 C54-C52
 2.5 with sigma of 0.01
 C49-O7
 2.5 with sigma of 0.01
 O7-C48
 2.5 with sigma of 0.01
 C50-C47
 2.5 with sigma of 0.01
 C47-C49
 2.5 with sigma of 0.01
 C48-C50
 2.5 with sigma of 0.01
 C51'-C54'
 2.5 with sigma of 0.01
 O8'-C53'
 2.5 with sigma of 0.01
 C54'-C52'
 2.5 with sigma of 0.01
 C53'-C51'
 2.5 with sigma of 0.01
 C52'-O8'
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C52 \\sim C51 \\sim C54 \\sim C53 \\sim O8: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
O7 \\sim C50 \\sim C49 \\sim C48 \\sim C47: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
C51' \\sim C52' \\sim C53' \\sim O8' \\sim C54': within 3A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3A
Uanis(O7) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(O8')=Sof(C53')=Sof(H53C)=Sof(H53D)=Sof(C54')=Sof(H54C)=Sof(H54D)=
 Sof(C52')=Sof(H52C)=Sof(H52D)=Sof(C51')=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(O8)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(1)
 Fixed Sof: C49(0.5) H49A(0.5) H49B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C47(0.5)
 H47A(0.5) H47B(0.5) O7(0.5) C50(0.5) H50A(0.5) H50B(0.5)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C1(H1), C3(H3), C4(H4), C13(H13), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C32(H32A,H32B), C39(H39A,H39B), C46(H46A,
 H46B), C38(H38A,H38B), C33(H33A,H33B), C41(H41A,H41B), C43(H43A,H43B),
 C31(H31A,H31B), C42(H42A,H42B), C44(H44A,H44B), C30(H30A,H30B), C37(H37A,H37B),
  C45(H45A,H45B), C40(H40A,H40B), C29(H29A,H29B), C34(H34A,H34B), C54(H54A,
 H54B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C49(H49A,H49B),
 C48(H48A,H48B), C47(H47A,H47B), C50(H50A,H50B), C53'(H53C,H53D), C54'(H54C,
 H54D), C52'(H52C,H52D), C51'(H51C,H51D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C7(H7), C5(H5)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C26(H26A,
 H26B,H26C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.87341(2) 0.43261(2) 0.34600(2) 0.02597(4) Uani 1 1 d . . . . .
K1 K 0.63557(2) 0.48537(5) 0.40310(2) 0.03108(11) Uani 1 1 d . . . . .
O4 O 0.65989(8) 0.25344(18) 0.37770(6) 0.0560(6) Uani 1 1 d . . . . .
O3 O 0.64797(8) 0.4465(2) 0.32081(6) 0.0546(6) Uani 1 1 d . . . . .
O1 O 0.55614(6) 0.6201(2) 0.39068(7) 0.0537(5) Uani 1 1 d . . . . .
O6 O 0.70021(7) 0.4904(2) 0.46984(6) 0.0548(6) Uani 1 1 d . . . . .
O5 O 0.69913(7) 0.6757(2) 0.41136(7) 0.0561(6) Uani 1 1 d . . . . .
N2 N 0.86713(7) 0.64802(18) 0.34239(6) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.55973(8) 0.4053(2) 0.43845(8) 0.0643(6) Uani 1 1 d . . . . .
N1 N 0.93485(7) 0.5682(2) 0.35825(7) 0.0389(5) Uani 1 1 d . . . . .
C19 C 0.83431(8) 0.2786(2) 0.29085(7) 0.0316(5) Uani 1 1 d . . . . .
C23 C 0.83440(8) 0.3947(2) 0.27198(7) 0.0322(5) Uani 1 1 d . . . . .
C22 C 0.87890(9) 0.4262(2) 0.26801(7) 0.0312(5) Uani 1 1 d . . . . .
N3 N 0.62942(10) 0.6993(2) 0.34421(8) 0.0550(7) Uani 1 1 d . . . . .
C20 C 0.87866(9) 0.2387(2) 0.29896(7) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.91007(9) 0.6689(2) 0.35307(8) 0.0367(6) Uani 1 1 d . . . . .
C36 C 0.66088(14) 0.5507(4) 0.29932(9) 0.0658(10) Uani 1 1 d . . . . .
H36A H 0.661586 0.529021 0.270743 0.079 Uiso 1 1 calc R U . . .
H36B H 0.690981 0.577906 0.310546 0.079 Uiso 1 1 calc R U . . .
N4 N 0.64268(11) 0.2683(3) 0.46072(9) 0.0648(8) Uani 1 1 d . . . . .
C24 C 0.79354(10) 0.2050(3) 0.29696(10) 0.0551(8) Uani 1 1 d . . . . .
H24A H 0.801603 0.139453 0.316560 0.083 Uiso 1 1 calc R U . . .
H24B H 0.781057 0.168425 0.271381 0.083 Uiso 1 1 calc R U . . .
H24C H 0.771407 0.259136 0.306926 0.083 Uiso 1 1 calc R U . . .
C35 C 0.62809(14) 0.6518(4) 0.30282(10) 0.0693(11) Uani 1 1 d . . . . .
H35A H 0.634335 0.720167 0.284799 0.083 Uiso 1 1 calc R U . . .
H35B H 0.597822 0.620790 0.293830 0.083 Uiso 1 1 calc R U . . .
C18 C 0.83103(12) 0.8008(3) 0.29396(10) 0.0573(8) Uani 1 1 d . . . . .
H18A H 0.817176 0.738153 0.275521 0.086 Uiso 1 1 calc R U . . .
H18B H 0.860504 0.821285 0.286590 0.086 Uiso 1 1 calc R U . . .
H18C H 0.812449 0.874889 0.292279 0.086 Uiso 1 1 calc R U . . .
C27 C 0.89475(12) 0.5386(3) 0.24769(9) 0.0513(8) Uani 1 1 d . . . . .
H27A H 0.869906 0.595990 0.241513 0.077 Uiso 1 1 calc R U . . .
H27B H 0.906288 0.514344 0.222769 0.077 Uiso 1 1 calc R U . . .
H27C H 0.918366 0.578823 0.265557 0.077 Uiso 1 1 calc R U . . .
C25 C 0.89428(13) 0.1155(3) 0.31549(9) 0.0545(8) Uani 1 1 d . . . . .
H25A H 0.921701 0.126145 0.333810 0.082 Uiso 1 1 calc R U . . .
H25B H 0.899984 0.061123 0.293374 0.082 Uiso 1 1 calc R U . . .
H25C H 0.871331 0.079056 0.330075 0.082 Uiso 1 1 calc R U . . .
C9 C 0.81339(12) 0.2692(3) 0.39679(8) 0.0485(8) Uani 1 1 d . . . . .
C16 C 0.83566(10) 0.7509(3) 0.33685(9) 0.0433(7) Uani 1 1 d . . . . .
H16 H 0.846797 0.818773 0.355546 0.052 Uiso 1 1 calc R U . . .
C21 C 0.90616(8) 0.3294(2) 0.28468(7) 0.0320(5) Uani 1 1 d . . . . .
C28 C 0.79327(11) 0.4649(3) 0.25497(10) 0.0582(9) Uani 1 1 d . . . . .
H28A H 0.773276 0.473935 0.275707 0.087 Uiso 1 1 calc R U . . .
H28B H 0.778039 0.419659 0.232080 0.087 Uiso 1 1 calc R U . . .
H28C H 0.801873 0.546514 0.246121 0.087 Uiso 1 1 calc R U . . .
C1 C 0.81220(10) 0.4016(3) 0.38817(8) 0.0411(6) Uani 1 1 d . . . . .
H1 H 0.782790 0.441052 0.379581 0.049 Uiso 1 1 calc R U . . .
C3 C 0.88620(11) 0.4194(2) 0.42310(8) 0.0432(7) Uani 1 1 d . . . . .
H3 H 0.910924 0.466139 0.438703 0.052 Uiso 1 1 calc R U . . .
C12 C 0.92923(11) 0.7982(3) 0.35893(11) 0.0550(8) Uani 1 1 d . . . . .
H12A H 0.908505 0.857699 0.345036 0.082 Uiso 1 1 calc R U . . .
H12B H 0.957732 0.802365 0.347898 0.082 Uiso 1 1 calc R U . . .
H12C H 0.933799 0.817668 0.387646 0.082 Uiso 1 1 calc R U . . .
C10 C 0.85601(13) 0.2150(3) 0.40520(8) 0.0508(8) Uani 1 1 d . . . . .
C4 C 0.89418(11) 0.2986(3) 0.40599(8) 0.0469(7) Uani 1 1 d . . . . .
H4 H 0.924841 0.263229 0.410319 0.056 Uiso 1 1 calc R U . . .
C13 C 0.98227(11) 0.5774(3) 0.37269(12) 0.0611(9) Uani 1 1 d . . . . .
H13 H 0.987000 0.651563 0.390338 0.073 Uiso 1 1 calc R U . . .
C2 C 0.84532(10) 0.4710(3) 0.41418(8) 0.0409(6) Uani 1 1 d . . . . .
H2 H 0.838988 0.556249 0.423238 0.049 Uiso 1 1 calc R U . . .
C32 C 0.52587(12) 0.4958(4) 0.43853(14) 0.0726(11) Uani 1 1 d . . . . .
H32A H 0.535164 0.559645 0.458852 0.087 Uiso 1 1 calc R U . . .
H32B H 0.498198 0.457167 0.445521 0.087 Uiso 1 1 calc R U . . .
C8 C 0.77573(15) 0.1950(4) 0.39641(9) 0.0709(11) Uani 1 1 d . . . . .
H8 H 0.746987 0.231088 0.392547 0.085 Uiso 1 1 calc R U . . .
C17 C 0.79066(11) 0.7103(3) 0.34729(12) 0.0654(10) Uani 1 1 d . . . . .
H17A H 0.779835 0.641370 0.329973 0.098 Uiso 1 1 calc R U . . .
H17B H 0.769671 0.779059 0.343222 0.098 Uiso 1 1 calc R U . . .
H17C H 0.793342 0.684137 0.375422 0.098 Uiso 1 1 calc R U . . .
C6 C 0.8209(2) 0.0151(4) 0.40894(12) 0.0958(19) Uani 1 1 d . . . . .
H6 H 0.823466 -0.071624 0.412177 0.115 Uiso 1 1 calc R U . . .
C39 C 0.64553(16) 0.1485(3) 0.39833(14) 0.0806(13) Uani 1 1 d . . . . .
H39A H 0.657577 0.072340 0.387542 0.097 Uiso 1 1 calc R U . . .
H39B H 0.612681 0.143432 0.394624 0.097 Uiso 1 1 calc R U . . .
C46 C 0.67339(17) 0.3092(4) 0.49650(10) 0.0834(14) Uani 1 1 d . . . . .
H46A H 0.656710 0.363178 0.513185 0.100 Uiso 1 1 calc R U . . .
H46B H 0.683055 0.235855 0.512776 0.100 Uiso 1 1 calc R U . . .
C38 C 0.65977(18) 0.2360(4) 0.33565(11) 0.0872(15) Uani 1 1 d . . . . .
H38A H 0.629041 0.220817 0.323022 0.105 Uiso 1 1 calc R U . . .
H38B H 0.678094 0.163375 0.330654 0.105 Uiso 1 1 calc R U . . .
C7 C 0.7801(2) 0.0678(4) 0.40168(13) 0.0965(19) Uani 1 1 d . . . . .
H7 H 0.754315 0.017614 0.400161 0.116 Uiso 1 1 calc R U . . .
C5 C 0.85920(17) 0.0877(3) 0.41167(10) 0.0728(13) Uani 1 1 d . . . . .
H5 H 0.887566 0.050578 0.417943 0.087 Uiso 1 1 calc R U . . .
C33 C 0.57010(16) 0.3481(5) 0.47695(14) 0.0961(16) Uani 1 1 d . . . . .
H33A H 0.542450 0.322868 0.487740 0.115 Uiso 1 1 calc R U . . .
H33B H 0.586282 0.406614 0.496053 0.115 Uiso 1 1 calc R U . . .
C41 C 0.66748(15) 0.7809(3) 0.35292(13) 0.0756(12) Uani 1 1 d . . . . .
H41A H 0.659405 0.863676 0.342042 0.091 Uiso 1 1 calc R U . . .
H41B H 0.692253 0.749745 0.338969 0.091 Uiso 1 1 calc R U . . .
C26 C 0.95509(10) 0.3173(4) 0.28152(11) 0.0616(9) Uani 1 1 d . . . . .
H26A H 0.967476 0.398477 0.276589 0.092 Uiso 1 1 calc R U . . .
H26B H 0.959548 0.261929 0.259286 0.092 Uiso 1 1 calc R U . . .
H26C H 0.970102 0.283568 0.306633 0.092 Uiso 1 1 calc R U . . .
C43 C 0.72436(12) 0.6855(4) 0.44930(12) 0.0737(12) Uani 1 1 d . . . . .
H43A H 0.706301 0.724297 0.468605 0.088 Uiso 1 1 calc R U . . .
H43B H 0.750808 0.737736 0.447352 0.088 Uiso 1 1 calc R U . . .
C31 C 0.51779(11) 0.5523(4) 0.39848(15) 0.0746(12) Uani 1 1 d . . . . .
H31A H 0.511273 0.487536 0.377878 0.089 Uiso 1 1 calc R U . . .
H31B H 0.491796 0.608023 0.397250 0.089 Uiso 1 1 calc R U . . .
C42 C 0.68310(14) 0.7923(3) 0.39668(14) 0.0750(12) Uani 1 1 d . . . . .
H42A H 0.707121 0.854334 0.400958 0.090 Uiso 1 1 calc R U . . .
H42B H 0.658280 0.819317 0.411300 0.090 Uiso 1 1 calc R U . . .
C44 C 0.73834(11) 0.5615(4) 0.46332(12) 0.0737(13) Uani 1 1 d . . . . .
H44A H 0.754505 0.520632 0.443016 0.088 Uiso 1 1 calc R U . . .
H44B H 0.758660 0.567749 0.488613 0.088 Uiso 1 1 calc R U . . .
C30 C 0.54918(13) 0.6802(4) 0.35333(12) 0.0761(12) Uani 1 1 d . . . . .
H30A H 0.521257 0.728302 0.351423 0.091 Uiso 1 1 calc R U . . .
H30B H 0.546471 0.618626 0.331414 0.091 Uiso 1 1 calc R U . . .
C37 C 0.67784(15) 0.3466(4) 0.31795(9) 0.0803(14) Uani 1 1 d . . . . .
H37A H 0.707310 0.366910 0.332446 0.096 Uiso 1 1 calc R U . . .
H37B H 0.681527 0.331057 0.289456 0.096 Uiso 1 1 calc R U . . .
C45 C 0.71296(14) 0.3753(4) 0.48689(10) 0.0741(12) Uani 1 1 d . . . . .
H45A H 0.733809 0.387483 0.511599 0.089 Uiso 1 1 calc R U . . .
H45B H 0.728280 0.326501 0.467740 0.089 Uiso 1 1 calc R U . . .
C40 C 0.66205(16) 0.1619(3) 0.44188(12) 0.0746(11) Uani 1 1 d . . . . .
H40A H 0.654924 0.086002 0.456156 0.090 Uiso 1 1 calc R U . . .
H40B H 0.694795 0.170819 0.444905 0.090 Uiso 1 1 calc R U . . .
C29 C 0.58756(15) 0.7642(4) 0.34917(13) 0.0770(12) Uani 1 1 d . . . . .
H29A H 0.579747 0.818438 0.325671 0.092 Uiso 1 1 calc R U . . .
H29B H 0.592471 0.817257 0.373279 0.092 Uiso 1 1 calc R U . . .
C14 C 1.01083(13) 0.5895(5) 0.33926(17) 0.1059(18) Uani 1 1 d . . . . .
H14A H 1.007953 0.515200 0.322606 0.159 Uiso 1 1 calc R U . . .
H14B H 1.041931 0.600023 0.350585 0.159 Uiso 1 1 calc R U . . .
H14C H 1.001253 0.661352 0.322778 0.159 Uiso 1 1 calc R U . . .
C34 C 0.59862(17) 0.2371(4) 0.47149(17) 0.1031(18) Uani 1 1 d . . . . .
H34A H 0.602167 0.189036 0.496739 0.124 Uiso 1 1 calc R U . . .
H34B H 0.583179 0.184127 0.450227 0.124 Uiso 1 1 calc R U . . .
C15 C 0.99625(14) 0.4645(5) 0.39744(17) 0.1007(16) Uani 1 1 d . . . . .
H15A H 0.981139 0.463949 0.421704 0.151 Uiso 1 1 calc R U . . .
H15B H 1.028485 0.466199 0.405036 0.151 Uiso 1 1 calc R U . . .
H15C H 0.988170 0.390321 0.381625 0.151 Uiso 1 1 calc R U . . .
C54 C 0.9035(3) 0.7963(10) 0.4654(3) 0.136(3) Uani 0.718(7) 1 d D U P A 1
H54A H 0.893789 0.759156 0.438859 0.163 Uiso 0.718(7) 1 calc R U P A 1
H54B H 0.897436 0.885805 0.463849 0.163 Uiso 0.718(7) 1 calc R U P A 1
O8 O 0.9513(2) 0.7738(6) 0.47695(16) 0.136(2) Uani 0.718(7) 1 d D U P A 1
C51 C 0.9570(3) 0.6676(9) 0.5067(3) 0.134(3) Uani 0.718(7) 1 d D U P A 1
H51A H 0.979109 0.688491 0.529845 0.161 Uiso 0.718(7) 1 calc R U P A 1
H51B H 0.966836 0.592203 0.493721 0.161 Uiso 0.718(7) 1 calc R U P A 1
C52 C 0.9109(3) 0.6495(9) 0.5201(2) 0.132(3) Uani 0.718(7) 1 d D U P A 1
H52A H 0.900915 0.563659 0.514675 0.159 Uiso 0.718(7) 1 calc R U P A 1
H52B H 0.912284 0.664355 0.549332 0.159 Uiso 0.718(7) 1 calc R U P A 1
C53 C 0.8787(2) 0.7362(9) 0.4981(3) 0.128(2) Uani 0.718(7) 1 d D U P A 1
H53A H 0.869287 0.799620 0.516510 0.154 Uiso 0.718(7) 1 calc R U P A 1
H53B H 0.852088 0.691537 0.485728 0.154 Uiso 0.718(7) 1 calc R U P A 1
C49 C 0.9747(6) 0.8732(16) 0.2186(5) 0.193(4) Uani 0.5 1 d D U P B -1
H49A H 0.980345 0.909734 0.192674 0.231 Uiso 0.5 1 calc R U P B -1
H49B H 0.946006 0.828541 0.214822 0.231 Uiso 0.5 1 calc R U P B -1
C48 C 0.9743(5) 0.9731(14) 0.2511(5) 0.184(4) Uani 0.5 1 d D U P B -1
H48A H 0.978219 1.055149 0.239103 0.221 Uiso 0.5 1 calc R U P B -1
H48B H 0.945283 0.972370 0.261928 0.221 Uiso 0.5 1 calc R U P B -1
C47 C 1.0111(6) 0.9501(15) 0.2844(4) 0.187(4) Uani 0.5 1 d D U P B -1
H47A H 0.999539 0.911244 0.307801 0.225 Uiso 0.5 1 calc R U P B -1
H47B H 1.026421 1.027717 0.293187 0.225 Uiso 0.5 1 calc R U P B -1
O7 O 1.0437(4) 0.8593(12) 0.2649(4) 0.193(4) Uani 0.5 1 d D U P B -1
C50 C 1.0140(6) 0.7838(11) 0.2354(5) 0.191(4) Uani 0.5 1 d D U P B -1
H50A H 1.002314 0.711538 0.248766 0.230 Uiso 0.5 1 calc R U P B -1
H50B H 1.030352 0.754588 0.213351 0.230 Uiso 0.5 1 calc R U P B -1
O8' O 0.8838(3) 0.7904(9) 0.5301(2) 0.077(3) Uani 0.282(7) 1 d D U P A 2
C53' C 0.9107(4) 0.7565(12) 0.4643(3) 0.059(3) Uani 0.282(7) 1 d D U P A 2
H53C H 0.900937 0.704556 0.440603 0.071 Uiso 0.282(7) 1 calc R U P A 2
H53D H 0.927103 0.828243 0.455284 0.071 Uiso 0.282(7) 1 calc R U P A 2
C54' C 0.8701(4) 0.8000(14) 0.4844(3) 0.076(3) Uani 0.282(7) 1 d D U P A 2
H54C H 0.844040 0.746950 0.476132 0.092 Uiso 0.282(7) 1 calc R U P A 2
H54D H 0.862388 0.886008 0.476680 0.092 Uiso 0.282(7) 1 calc R U P A 2
C52' C 0.9407(4) 0.6818(14) 0.4958(4) 0.074(3) Uani 0.282(7) 1 d D U P A 2
H52C H 0.971109 0.716623 0.499339 0.089 Uiso 0.282(7) 1 calc R U P A 2
H52D H 0.942425 0.595021 0.487109 0.089 Uiso 0.282(7) 1 calc R U P A 2
C51' C 0.9198(4) 0.6895(13) 0.5355(3) 0.078(3) Uani 0.282(7) 1 d D U P A 2
H51C H 0.906354 0.609472 0.541500 0.094 Uiso 0.282(7) 1 calc R U P A 2
H51D H 0.942699 0.710713 0.558008 0.094 Uiso 0.282(7) 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
Lu1 N2 2.349(2) . ?
Lu1 N1 2.371(2) . ?
Lu1 C19 2.666(2) . ?
Lu1 C23 2.653(2) . ?
Lu1 C22 2.643(2) . ?
Lu1 C20 2.648(2) . ?
Lu1 C11 2.795(2) . ?
Lu1 C21 2.638(2) . ?
Lu1 C1 2.485(3) . ?
Lu1 C3 2.574(3) . ?
Lu1 C4 2.503(3) . ?
Lu1 C2 2.567(3) . ?
K1 O4 2.786(2) . ?
K1 O3 2.861(2) . ?
K1 O1 2.806(2) . ?
K1 O6 2.796(2) . ?
K1 O5 2.816(2) . ?
K1 O2 2.844(2) . ?
K1 N3 3.041(2) . ?
K1 N4 3.041(3) . ?
O4 C39 1.427(4) . ?
O4 C38 1.423(4) . ?
O3 C36 1.421(4) . ?
O3 C37 1.424(4) . ?
O1 C31 1.426(4) . ?
O1 C30 1.406(4) . ?
O6 C44 1.428(5) . ?
O6 C45 1.409(5) . ?
O5 C43 1.409(4) . ?
O5 C42 1.423(4) . ?
N2 C11 1.327(3) . ?
N2 C16 1.467(3) . ?
O2 C32 1.421(4) . ?
O2 C33 1.434(5) . ?
N1 C11 1.326(3) . ?
N1 C13 1.464(4) . ?
C19 C23 1.411(4) . ?
C19 C20 1.407(4) . ?
C19 C24 1.506(4) . ?
C23 C22 1.413(4) . ?
C23 C28 1.514(4) . ?
C22 C27 1.505(4) . ?
C22 C21 1.411(3) . ?
N3 C35 1.477(4) . ?
N3 C41 1.457(5) . ?
N3 C29 1.478(4) . ?
C20 C25 1.503(4) . ?
C20 C21 1.410(4) . ?
C11 C12 1.523(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.495(5) . ?
N4 C46 1.496(5) . ?
N4 C40 1.472(5) . ?
N4 C34 1.463(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.528(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 C1 1.466(4) . ?
C9 C10 1.417(5) . ?
C9 C8 1.396(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.513(4) . ?
C21 C26 1.504(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 H1 1.0000 . ?
C1 C2 1.459(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.463(4) . ?
C3 C2 1.360(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 C4 1.468(5) . ?
C10 C5 1.401(4) . ?
C4 H4 1.0000 . ?
C13 H13 1.0000 . ?
C13 C14 1.501(6) . ?
C13 C15 1.513(6) . ?
C2 H2 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.471(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.358(7) . ?
C6 C5 1.396(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.495(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.466(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.474(6) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.507(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.493(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.472(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.498(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 O8 1.473(7) . ?
C54 C53 1.545(7) . ?
O8 C51 1.521(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.488(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.538(8) . ?
C49 C50 1.587(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.506(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O7 1.590(9) . ?
O7 C50 1.500(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O8' C54' 1.546(8) . ?
O8' C51' 1.540(8) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C53' C54' 1.545(8) . ?
C53' C52' 1.541(8) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C52' C51' 1.545(8) . ?
C51' H51C 0.9900 . ?
C51' H51D 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
N2 Lu1 N1 56.45(7) . . ?
N2 Lu1 C19 124.23(8) . . ?
N2 Lu1 C23 94.70(8) . . ?
N2 Lu1 C22 89.39(7) . . ?
N2 Lu1 C20 140.48(7) . . ?
N2 Lu1 C11 28.23(7) . . ?
N2 Lu1 C21 114.73(8) . . ?
N2 Lu1 C1 95.92(9) . . ?
N2 Lu1 C3 96.26(8) . . ?
N2 Lu1 C4 129.17(8) . . ?
N2 Lu1 C2 81.43(8) . . ?
N1 Lu1 C19 141.75(8) . . ?
N1 Lu1 C23 120.81(8) . . ?
N1 Lu1 C22 92.74(8) . . ?
N1 Lu1 C20 119.73(8) . . ?
N1 Lu1 C11 28.25(8) . . ?
N1 Lu1 C21 92.23(8) . . ?
N1 Lu1 C1 127.51(9) . . ?
N1 Lu1 C3 80.72(9) . . ?
N1 Lu1 C4 95.99(9) . . ?
N1 Lu1 C2 94.64(9) . . ?
C19 Lu1 C11 140.75(8) . . ?
C23 Lu1 C19 30.77(8) . . ?
C23 Lu1 C11 110.51(8) . . ?
C22 Lu1 C19 51.02(8) . . ?
C22 Lu1 C23 30.94(8) . . ?
C22 Lu1 C20 51.20(7) . . ?
C22 Lu1 C11 92.13(7) . . ?
C20 Lu1 C19 30.71(8) . . ?
C20 Lu1 C23 50.95(8) . . ?
C20 Lu1 C11 136.83(8) . . ?
C21 Lu1 C19 50.89(7) . . ?
C21 Lu1 C23 51.01(7) . . ?
C21 Lu1 C22 30.99(8) . . ?
C21 Lu1 C20 30.95(8) . . ?
C21 Lu1 C11 105.89(8) . . ?
C1 Lu1 C19 90.57(8) . . ?
C1 Lu1 C23 103.42(9) . . ?
C1 Lu1 C22 134.34(9) . . ?
C1 Lu1 C20 109.47(9) . . ?
C1 Lu1 C11 113.08(9) . . ?
C1 Lu1 C21 139.60(8) . . ?
C1 Lu1 C3 56.91(10) . . ?
C1 Lu1 C4 66.23(11) . . ?
C1 Lu1 C2 33.52(9) . . ?
C3 Lu1 C19 131.63(8) . . ?
C3 Lu1 C23 158.35(9) . . ?
C3 Lu1 C22 166.93(9) . . ?
C3 Lu1 C20 122.84(8) . . ?
C3 Lu1 C11 87.42(8) . . ?
C3 Lu1 C21 137.27(9) . . ?
C4 Lu1 C19 104.01(9) . . ?
C4 Lu1 C23 134.76(9) . . ?
C4 Lu1 C22 137.87(9) . . ?
C4 Lu1 C20 89.42(9) . . ?
C4 Lu1 C11 113.96(9) . . ?
C4 Lu1 C21 107.36(9) . . ?
C4 Lu1 C3 33.47(9) . . ?
C4 Lu1 C2 57.07(10) . . ?
C2 Lu1 C19 123.60(8) . . ?
C2 Lu1 C23 134.53(9) . . ?
C2 Lu1 C22 162.35(9) . . ?
C2 Lu1 C20 135.24(8) . . ?
C2 Lu1 C11 86.88(8) . . ?
C2 Lu1 C21 163.54(9) . . ?
C2 Lu1 C3 30.68(10) . . ?
O4 K1 O3 60.12(6) . . ?
O4 K1 O1 132.80(7) . . ?
O4 K1 O6 94.43(7) . . ?
O4 K1 O5 119.42(7) . . ?
O4 K1 O2 96.14(7) . . ?
O4 K1 N3 119.33(7) . . ?
O4 K1 N4 59.47(7) . . ?
O3 K1 N3 59.38(7) . . ?
O3 K1 N4 119.45(7) . . ?
O1 K1 O3 98.16(6) . . ?
O1 K1 O5 101.32(7) . . ?
O1 K1 O2 60.02(7) . . ?
O1 K1 N3 61.28(7) . . ?
O1 K1 N4 119.60(8) . . ?
O6 K1 O3 128.05(7) . . ?
O6 K1 O1 128.03(7) . . ?
O6 K1 O5 60.05(7) . . ?
O6 K1 O2 101.30(8) . . ?
O6 K1 N3 119.26(8) . . ?
O6 K1 N4 61.03(9) . . ?
O5 K1 O3 92.11(7) . . ?
O5 K1 O2 139.48(7) . . ?
O5 K1 N3 59.46(8) . . ?
O5 K1 N4 120.70(8) . . ?
O2 K1 O3 124.20(8) . . ?
O2 K1 N3 120.95(8) . . ?
O2 K1 N4 59.84(8) . . ?
N4 K1 N3 178.78(8) . . ?
C39 O4 K1 117.8(2) . . ?
C38 O4 K1 117.00(19) . . ?
C38 O4 C39 114.1(3) . . ?
C36 O3 K1 116.60(18) . . ?
C36 O3 C37 110.9(3) . . ?
C37 O3 K1 109.55(16) . . ?
C31 O1 K1 114.0(2) . . ?
C30 O1 K1 114.19(19) . . ?
C30 O1 C31 111.3(3) . . ?
C44 O6 K1 112.99(19) . . ?
C45 O6 K1 116.1(2) . . ?
C45 O6 C44 110.7(3) . . ?
C43 O5 K1 115.8(2) . . ?
C43 O5 C42 111.8(3) . . ?
C42 O5 K1 114.68(19) . . ?
C11 N2 Lu1 94.92(15) . . ?
C11 N2 C16 120.4(2) . . ?
C16 N2 Lu1 144.38(17) . . ?
C32 O2 K1 114.1(2) . . ?
C32 O2 C33 112.3(3) . . ?
C33 O2 K1 114.0(2) . . ?
C11 N1 Lu1 93.95(16) . . ?
C11 N1 C13 120.4(2) . . ?
C13 N1 Lu1 144.97(19) . . ?
C23 C19 Lu1 74.11(13) . . ?
C23 C19 C24 125.5(3) . . ?
C20 C19 Lu1 73.91(14) . . ?
C20 C19 C23 108.0(2) . . ?
C20 C19 C24 126.2(3) . . ?
C24 C19 Lu1 122.88(17) . . ?
C19 C23 Lu1 75.12(13) . . ?
C19 C23 C22 108.1(2) . . ?
C19 C23 C28 125.0(3) . . ?
C22 C23 Lu1 74.11(13) . . ?
C22 C23 C28 126.5(3) . . ?
C28 C23 Lu1 122.03(18) . . ?
C23 C22 Lu1 74.96(14) . . ?
C23 C22 C27 126.8(3) . . ?
C27 C22 Lu1 119.22(17) . . ?
C21 C22 Lu1 74.31(14) . . ?
C21 C22 C23 107.6(2) . . ?
C21 C22 C27 125.5(3) . . ?
C35 N3 K1 109.69(19) . . ?
C35 N3 C29 110.1(3) . . ?
C41 N3 K1 110.4(2) . . ?
C41 N3 C35 109.5(3) . . ?
C41 N3 C29 110.9(3) . . ?
C29 N3 K1 106.19(19) . . ?
C19 C20 Lu1 75.37(14) . . ?
C19 C20 C25 126.6(3) . . ?
C19 C20 C21 108.0(2) . . ?
C25 C20 Lu1 121.75(17) . . ?
C21 C20 Lu1 74.13(14) . . ?
C21 C20 C25 125.1(3) . . ?
N2 C11 Lu1 56.85(12) . . ?
N2 C11 C12 122.6(3) . . ?
N1 C11 Lu1 57.81(13) . . ?
N1 C11 N2 114.6(2) . . ?
N1 C11 C12 122.8(3) . . ?
C12 C11 Lu1 177.2(2) . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
O3 C36 C35 108.6(3) . . ?
H36A C36 H36B 108.3 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C46 N4 K1 105.7(2) . . ?
C40 N4 K1 109.72(19) . . ?
C40 N4 C46 109.6(3) . . ?
C34 N4 K1 109.8(2) . . ?
C34 N4 C46 111.7(4) . . ?
C34 N4 C40 110.3(3) . . ?
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 . . ?
N3 C35 C36 112.7(3) . . ?
N3 C35 H35A 109.1 . . ?
N3 C35 H35B 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 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 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C9 C1 116.6(3) . . ?
C8 C9 C1 124.3(4) . . ?
C8 C9 C10 119.1(3) . . ?
N2 C16 C18 112.0(2) . . ?
N2 C16 H16 108.4 . . ?
N2 C16 C17 109.8(2) . . ?
C18 C16 H16 108.4 . . ?
C17 C16 C18 109.7(3) . . ?
C17 C16 H16 108.4 . . ?
C22 C21 Lu1 74.70(14) . . ?
C22 C21 C26 125.0(3) . . ?
C20 C21 Lu1 74.92(14) . . ?
C20 C21 C22 108.3(2) . . ?
C20 C21 C26 126.1(3) . . ?
C26 C21 Lu1 123.85(19) . . ?
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 . . ?
Lu1 C1 H1 118.5 . . ?
C9 C1 Lu1 104.0(2) . . ?
C9 C1 H1 118.5 . . ?
C2 C1 Lu1 76.33(15) . . ?
C2 C1 C9 112.9(3) . . ?
C2 C1 H1 118.5 . . ?
Lu1 C3 H3 120.8 . . ?
C4 C3 Lu1 70.60(14) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 Lu1 74.39(15) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.1(3) . . ?
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 . . ?
C9 C10 C4 116.4(3) . . ?
C5 C10 C9 119.0(3) . . ?
C5 C10 C4 124.6(4) . . ?
Lu1 C4 H4 118.8 . . ?
C3 C4 Lu1 75.93(15) . . ?
C3 C4 C10 113.3(3) . . ?
C3 C4 H4 118.8 . . ?
C10 C4 Lu1 102.86(19) . . ?
C10 C4 H4 118.8 . . ?
N1 C13 H13 108.5 . . ?
N1 C13 C14 112.9(3) . . ?
N1 C13 C15 109.1(3) . . ?
C14 C13 H13 108.5 . . ?
C14 C13 C15 109.4(4) . . ?
C15 C13 H13 108.5 . . ?
Lu1 C2 H2 121.1 . . ?
C1 C2 Lu1 70.14(14) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 Lu1 74.93(16) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.1 . . ?
O2 C32 H32A 109.8 . . ?
O2 C32 H32B 109.8 . . ?
O2 C32 C31 109.2(3) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
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 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
O4 C39 H39A 110.1 . . ?
O4 C39 H39B 110.1 . . ?
O4 C39 C40 108.1(3) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
N4 C46 H46A 108.6 . . ?
N4 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C45 C46 N4 114.6(3) . . ?
C45 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
O4 C38 H38A 109.8 . . ?
O4 C38 H38B 109.8 . . ?
O4 C38 C37 109.5(3) . . ?
H38A C38 H38B 108.2 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C10 C5 H5 119.8 . . ?
C6 C5 C10 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
O2 C33 H33A 110.2 . . ?
O2 C33 H33B 110.2 . . ?
O2 C33 C34 107.7(4) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
N3 C41 H41A 108.9 . . ?
N3 C41 H41B 108.9 . . ?
N3 C41 C42 113.5(3) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
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 . . ?
O5 C43 H43A 109.9 . . ?
O5 C43 H43B 109.9 . . ?
O5 C43 C44 108.9(3) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
O1 C31 C32 109.4(3) . . ?
O1 C31 H31A 109.8 . . ?
O1 C31 H31B 109.8 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O5 C42 C41 108.8(3) . . ?
O5 C42 H42A 109.9 . . ?
O5 C42 H42B 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O6 C44 C43 109.7(3) . . ?
O6 C44 H44A 109.7 . . ?
O6 C44 H44B 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O1 C30 H30A 109.8 . . ?
O1 C30 H30B 109.8 . . ?
O1 C30 C29 109.2(3) . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
O3 C37 C38 109.0(3) . . ?
O3 C37 H37A 109.9 . . ?
O3 C37 H37B 109.9 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O6 C45 C46 109.4(3) . . ?
O6 C45 H45A 109.8 . . ?
O6 C45 H45B 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
N4 C40 C39 113.1(3) . . ?
N4 C40 H40A 109.0 . . ?
N4 C40 H40B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N3 C29 C30 113.9(3) . . ?
N3 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
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 . . ?
N4 C34 C33 113.4(4) . . ?
N4 C34 H34A 108.9 . . ?
N4 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
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 . . ?
H54A C54 H54B 108.6 . . ?
O8 C54 H54A 110.4 . . ?
O8 C54 H54B 110.4 . . ?
O8 C54 C53 106.8(4) . . ?
C53 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
C54 O8 C51 109.3(4) . . ?
O8 C51 H51A 110.8 . . ?
O8 C51 H51B 110.8 . . ?
O8 C51 C52 104.7(4) . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 C51 109.8(5) . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52 C53 C54 106.0(5) . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
H49A C49 H49B 108.9 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C48 C49 C50 104.4(5) . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C47 C48 C49 110.0(5) . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C48 C47 O7 103.7(6) . . ?
H47A C47 H47B 109.0 . . ?
O7 C47 H47A 111.0 . . ?
O7 C47 H47B 111.0 . . ?
C50 O7 C47 105.0(6) . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
O7 C50 C49 105.4(6) . . ?
O7 C50 H50A 110.7 . . ?
O7 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C54' O8' K1 123.9(6) . 7_666 ?
C51' O8' K1 127.3(6) . 7_666 ?
C51' O8' C54' 105.6(5) . . ?
H53C C53' H53D 108.5 . . ?
C54' C53' H53C 110.3 . . ?
C54' C53' H53D 110.3 . . ?
C52' C53' H53C 110.3 . . ?
C52' C53' H53D 110.3 . . ?
C52' C53' C54' 107.2(5) . . ?
O8' C54' H54C 110.5 . . ?
O8' C54' H54D 110.5 . . ?
C53' C54' O8' 106.2(5) . . ?
C53' C54' H54C 110.5 . . ?
C53' C54' H54D 110.5 . . ?
H54C C54' H54D 108.7 . . ?
C53' C52' H52C 110.3 . . ?
C53' C52' H52D 110.3 . . ?
C53' C52' C51' 107.2(5) . . ?
H52C C52' H52D 108.5 . . ?
C51' C52' H52C 110.3 . . ?
C51' C52' H52D 110.3 . . ?
O8' C51' C52' 107.0(5) . . ?
O8' C51' H51C 110.3 . . ?
O8' C51' H51D 110.3 . . ?
C52' C51' H51C 110.3 . . ?
C52' C51' H51D 110.3 . . ?
H51C C51' H51D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N2 C11 N1 3.2(2) . . . . ?
Lu1 N2 C11 C12 -176.7(2) . . . . ?
Lu1 N2 C16 C18 -100.1(3) . . . . ?
Lu1 N2 C16 C17 22.0(4) . . . . ?
Lu1 N1 C11 N2 -3.2(2) . . . . ?
Lu1 N1 C11 C12 176.7(2) . . . . ?
Lu1 N1 C13 C14 102.8(4) . . . . ?
Lu1 N1 C13 C15 -19.1(6) . . . . ?
Lu1 C19 C23 C22 67.34(17) . . . . ?
Lu1 C19 C23 C28 -118.9(3) . . . . ?
Lu1 C19 C20 C25 118.9(3) . . . . ?
Lu1 C19 C20 C21 -67.56(17) . . . . ?
Lu1 C23 C22 C27 -115.5(3) . . . . ?
Lu1 C23 C22 C21 67.72(17) . . . . ?
Lu1 C22 C21 C20 68.02(17) . . . . ?
Lu1 C22 C21 C26 -120.9(3) . . . . ?
Lu1 C20 C21 C22 -67.87(17) . . . . ?
Lu1 C20 C21 C26 121.2(3) . . . . ?
Lu1 C1 C2 C3 -60.0(2) . . . . ?
Lu1 C3 C4 C10 -98.2(2) . . . . ?
Lu1 C3 C2 C1 57.5(2) . . . . ?
K1 O4 C39 C40 -56.7(4) . . . . ?
K1 O4 C38 C37 40.3(4) . . . . ?
K1 O3 C36 C35 -54.5(3) . . . . ?
K1 O3 C37 C38 57.8(3) . . . . ?
K1 O1 C31 C32 51.6(4) . . . . ?
K1 O1 C30 C29 -57.3(4) . . . . ?
K1 O6 C44 C43 53.4(3) . . . . ?
K1 O6 C45 C46 -54.4(3) . . . . ?
K1 O5 C43 C44 43.9(3) . . . . ?
K1 O5 C42 C41 -60.4(3) . . . . ?
K1 O2 C32 C31 47.0(4) . . . . ?
K1 O2 C33 C34 -60.2(4) . . . . ?
K1 N3 C35 C36 -43.5(4) . . . . ?
K1 N3 C41 C42 -35.2(4) . . . . ?
K1 N3 C29 C30 -42.2(4) . . . . ?
K1 N4 C46 C45 -43.6(4) . . . . ?
K1 N4 C40 C39 -39.4(4) . . . . ?
K1 N4 C34 C33 -38.4(5) . . . . ?
K1 O8' C54' C53' 134.5(8) 7_666 . . . ?
K1 O8' C51' C52' -136.2(9) 7_666 . . . ?
O4 C39 C40 N4 64.2(5) . . . . ?
O4 C38 C37 O3 -66.9(4) . . . . ?
O3 C36 C35 N3 66.8(4) . . . . ?
O1 C30 C29 N3 70.0(4) . . . . ?
O5 C43 C44 O6 -65.2(4) . . . . ?
O2 C32 C31 O1 -66.4(4) . . . . ?
O2 C33 C34 N4 67.5(6) . . . . ?
C19 C23 C22 Lu1 -68.02(17) . . . . ?
C19 C23 C22 C27 176.5(2) . . . . ?
C19 C23 C22 C21 -0.3(3) . . . . ?
C19 C20 C21 Lu1 68.39(17) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C19 C20 C21 C26 -170.4(3) . . . . ?
C23 C19 C20 Lu1 66.85(16) . . . . ?
C23 C19 C20 C25 -174.2(2) . . . . ?
C23 C19 C20 C21 -0.7(3) . . . . ?
C23 C22 C21 Lu1 -68.15(17) . . . . ?
C23 C22 C21 C20 -0.1(3) . . . . ?
C23 C22 C21 C26 171.0(3) . . . . ?
N3 C41 C42 O5 64.7(4) . . . . ?
C20 C19 C23 Lu1 -66.72(17) . . . . ?
C20 C19 C23 C22 0.6(3) . . . . ?
C20 C19 C23 C28 174.3(2) . . . . ?
C11 N2 C16 C18 88.7(3) . . . . ?
C11 N2 C16 C17 -149.2(3) . . . . ?
C11 N1 C13 C14 -90.0(4) . . . . ?
C11 N1 C13 C15 148.1(3) . . . . ?
C36 O3 C37 C38 -172.1(3) . . . . ?
N4 C46 C45 O6 68.5(4) . . . . ?
C24 C19 C23 Lu1 119.4(2) . . . . ?
C24 C19 C23 C22 -173.3(2) . . . . ?
C24 C19 C23 C28 0.4(4) . . . . ?
C24 C19 C20 Lu1 -119.3(2) . . . . ?
C24 C19 C20 C25 -0.4(4) . . . . ?
C24 C19 C20 C21 173.2(2) . . . . ?
C35 N3 C41 C42 -156.0(3) . . . . ?
C35 N3 C29 C30 76.5(4) . . . . ?
C27 C22 C21 Lu1 115.0(3) . . . . ?
C27 C22 C21 C20 -177.0(2) . . . . ?
C27 C22 C21 C26 -5.9(4) . . . . ?
C25 C20 C21 Lu1 -118.0(3) . . . . ?
C25 C20 C21 C22 174.2(2) . . . . ?
C25 C20 C21 C26 3.2(4) . . . . ?
C9 C1 C2 Lu1 99.7(2) . . . . ?
C9 C1 C2 C3 39.7(3) . . . . ?
C9 C10 C4 Lu1 -43.2(3) . . . . ?
C9 C10 C4 C3 36.9(3) . . . . ?
C9 C10 C5 C6 1.5(5) . . . . ?
C9 C8 C7 C6 2.8(6) . . . . ?
C16 N2 C11 Lu1 174.9(3) . . . . ?
C16 N2 C11 N1 178.1(2) . . . . ?
C16 N2 C11 C12 -1.8(4) . . . . ?
C28 C23 C22 Lu1 118.4(3) . . . . ?
C28 C23 C22 C27 2.9(4) . . . . ?
C28 C23 C22 C21 -173.9(3) . . . . ?
C1 C9 C10 C4 2.5(4) . . . . ?
C1 C9 C10 C5 -176.8(3) . . . . ?
C1 C9 C8 C7 174.6(3) . . . . ?
C10 C9 C1 Lu1 40.2(3) . . . . ?
C10 C9 C1 C2 -40.7(3) . . . . ?
C10 C9 C8 C7 -4.1(5) . . . . ?
C4 C3 C2 Lu1 -57.3(2) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C4 C10 C5 C6 -177.8(3) . . . . ?
C13 N1 C11 Lu1 -172.7(3) . . . . ?
C13 N1 C11 N2 -175.8(3) . . . . ?
C13 N1 C11 C12 4.1(4) . . . . ?
C2 C3 C4 Lu1 59.2(2) . . . . ?
C2 C3 C4 C10 -38.9(4) . . . . ?
C32 O2 C33 C34 168.1(4) . . . . ?
C8 C9 C1 Lu1 -138.5(3) . . . . ?
C8 C9 C1 C2 140.6(3) . . . . ?
C8 C9 C10 C4 -178.7(3) . . . . ?
C8 C9 C10 C5 2.0(4) . . . . ?
C39 O4 C38 C37 -176.3(3) . . . . ?
C46 N4 C40 C39 -155.1(4) . . . . ?
C46 N4 C34 C33 78.4(5) . . . . ?
C38 O4 C39 C40 160.3(4) . . . . ?
C7 C6 C5 C10 -2.8(6) . . . . ?
C5 C10 C4 Lu1 136.1(3) . . . . ?
C5 C10 C4 C3 -143.9(3) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C33 O2 C32 C31 178.6(3) . . . . ?
C41 N3 C35 C36 77.8(4) . . . . ?
C41 N3 C29 C30 -162.1(3) . . . . ?
C43 O5 C42 C41 165.1(3) . . . . ?
C31 O1 C30 C29 171.8(3) . . . . ?
C42 O5 C43 C44 177.8(3) . . . . ?
C44 O6 C45 C46 175.0(3) . . . . ?
C30 O1 C31 C32 -177.5(3) . . . . ?
C37 O3 C36 C35 179.2(3) . . . . ?
C45 O6 C44 C43 -174.4(3) . . . . ?
C40 N4 C46 C45 74.6(4) . . . . ?
C40 N4 C34 C33 -159.4(4) . . . . ?
C29 N3 C35 C36 -160.0(3) . . . . ?
C29 N3 C41 C42 82.2(4) . . . . ?
C34 N4 C46 C45 -162.9(3) . . . . ?
C34 N4 C40 C39 81.6(4) . . . . ?
C54 O8 C51 C52 -13.6(11) . . . . ?
O8 C54 C53 C52 -17.1(11) . . . . ?
O8 C51 C52 C53 2.5(11) . . . . ?
C51 C52 C53 C54 8.7(11) . . . . ?
C53 C54 O8 C51 19.2(11) . . . . ?
C49 C48 C47 O7 18(3) . . . . ?
C48 C49 C50 O7 -22.2(19) . . . . ?
C48 C47 O7 C50 -32(2) . . . . ?
C47 O7 C50 C49 33.4(14) . . . . ?
C50 C49 C48 C47 2(3) . . . . ?
C53' C52' C51' O8' -12.1(17) . . . . ?
C54' O8' C51' C52' 23.8(14) . . . . ?
C54' C53' C52' C51' -4.3(17) . . . . ?
C52' C53' C54' O8' 19.0(16) . . . . ?
C51' O8' C54' C53' -26.4(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 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.830
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16
_database_code_depnum_ccdc_archive 'CCDC 2210617'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H32 N2 Sc Se3, C18 H36 K N2 O6'
_chemical_formula_sum            'C36 H68 K N4 O6 Sc Se3'
_chemical_formula_weight         973.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H O N K Se'
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'
Se Se -0.0929 2.2259 '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                   10.2246(3)
_cell_length_b                   13.9675(5)
_cell_length_c                   18.4487(5)
_cell_angle_alpha                68.089(3)
_cell_angle_beta                 87.193(3)
_cell_angle_gamma                86.058(3)
_cell_volume                     2437.82(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17959
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.4540
_cell_measurement_theta_min      3.0010
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17274
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_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  0.0825
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            49833
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.299
_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 0.994
_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    -21.00  88.00   0.50    2.72    --   -1.70  37.00 150.00  218
  2  ω     45.00  75.00   0.50    2.72    --    1.90  57.00-180.00   60
  3  ω    -26.00  24.00   0.50    2.72    --    1.90 -19.00-180.00  100
  4  ω     -5.00  21.00   0.50    2.72    --    1.90  37.00-150.00   52
  5  ω    -17.00  31.00   0.50    2.72    --    1.90  37.00   0.00   96
  6  ω    -10.00  85.00   0.50    2.72    --    1.90  37.00  90.00  190
  7  ω    -45.00  25.00   0.50    2.72    --    1.90 -57.00 -60.00  140
  8  ω    -59.00 -33.00   0.50    2.72    --    1.90 -77.00-150.00   52
  9  ω      3.00  28.00   0.50    2.72    --    1.90 -77.00-150.00   50
 10  ω    -27.00  52.00   0.50    2.72    --    1.90  77.00 -30.00  158
;
_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      -0.0677831000
_diffrn_orient_matrix_UB_12      0.0113469000
_diffrn_orient_matrix_UB_13      -0.0076407000
_diffrn_orient_matrix_UB_21      0.0040148000
_diffrn_orient_matrix_UB_22      0.0476987000
_diffrn_orient_matrix_UB_23      0.0049251000
_diffrn_orient_matrix_UB_31      0.0150898000
_diffrn_orient_matrix_UB_32      0.0245160000
_diffrn_orient_matrix_UB_33      -0.0404448000
_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                9178
_reflns_number_total             11123
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.059
_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)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          SQUEEZE
_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:
 C6(H6), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C36(H36A,H36B), C23(H23A,H23B), C31(H31A,
 H31B), C29(H29A,H29B), C30(H30A,H30B), C25(H25A,H25B), C35(H35A,H35B),
 C19(H19A,H19B), C21(H21A,H21B), C28(H28A,H28B), C26(H26A,H26B), C33(H33A,H33B),
  C34(H34A,H34B), C27(H27A,H27B), C32(H32A,H32B), C22(H22A,H22B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C),
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C),
 C18(H18A,H18B,H18C), C4(H4A,H4B,H4C)
;
_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
Se2 Se 0.24732(3) 0.72860(2) 0.56301(2) 0.03017(8) Uani 1 1 d . . . . .
Se3 Se 0.39535(3) 0.59265(2) 0.63314(2) 0.02904(8) Uani 1 1 d . . . . .
Se1 Se 0.10884(2) 0.73956(2) 0.66550(2) 0.02855(8) Uani 1 1 d . . . . .
Sc1 Sc 0.34260(4) 0.68760(3) 0.73551(2) 0.02034(10) Uani 1 1 d . . . . .
K1 K 0.11579(5) 0.77269(4) 0.31433(3) 0.02643(12) Uani 1 1 d . . . . .
O2 O -0.10082(17) 0.68803(14) 0.41263(11) 0.0313(4) Uani 1 1 d . . . . .
O1 O -0.01984(18) 0.88795(14) 0.39307(10) 0.0305(4) Uani 1 1 d . . . . .
O6 O 0.27470(18) 0.58949(14) 0.36323(11) 0.0318(4) Uani 1 1 d . . . . .
N4 N 0.0095(2) 0.57769(17) 0.31245(13) 0.0297(5) Uani 1 1 d . . . . .
O4 O 0.0258(2) 0.76405(17) 0.17064(11) 0.0458(5) Uani 1 1 d . . . . .
O3 O 0.1574(3) 0.93973(17) 0.16465(12) 0.0478(6) Uani 1 1 d . . . . .
C13 C 0.4856(3) 0.7808(2) 0.78960(14) 0.0312(6) Uani 1 1 d . . . . .
N3 N 0.2221(2) 0.97378(17) 0.30743(13) 0.0327(5) Uani 1 1 d . . . . .
C20 C 0.0513(3) 0.9605(2) 0.41119(16) 0.0334(6) Uani 1 1 d . . . . .
H20A H 0.114498 0.923975 0.451104 0.040 Uiso 1 1 calc R U . . .
H20B H -0.008605 1.002283 0.431148 0.040 Uiso 1 1 calc R U . . .
O5 O 0.35863(18) 0.77117(15) 0.37396(12) 0.0344(4) Uani 1 1 d . . . . .
C12 C 0.3849(3) 0.8544(2) 0.75102(15) 0.0295(5) Uani 1 1 d . . . . .
C24 C -0.0878(3) 0.5394(2) 0.37738(17) 0.0348(6) Uani 1 1 d . . . . .
H24A H -0.042065 0.503326 0.425707 0.042 Uiso 1 1 calc R U . . .
H24B H -0.140813 0.490362 0.368024 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1191(3) 0.4994(2) 0.32363(18) 0.0359(6) Uani 1 1 d . . . . .
H36A H 0.168326 0.514673 0.274688 0.043 Uiso 1 1 calc R U . . .
H36B H 0.083534 0.432084 0.337022 0.043 Uiso 1 1 calc R U . . .
C23 C -0.1765(3) 0.6256(2) 0.38631(17) 0.0324(6) Uani 1 1 d . . . . .
H23A H -0.215070 0.667251 0.336596 0.039 Uiso 1 1 calc R U . . .
H23B H -0.246867 0.596902 0.423827 0.039 Uiso 1 1 calc R U . . .
N1 N 0.3960(2) 0.53768(17) 0.83261(13) 0.0320(5) Uani 1 1 d . . . . .
C9 C 0.5632(2) 0.75648(19) 0.73251(16) 0.0293(5) Uani 1 1 d . . . . .
N2 N 0.2273(2) 0.6388(2) 0.84703(13) 0.0372(5) Uani 1 1 d . . . . .
C6 C 0.4760(4) 0.4412(3) 0.8569(2) 0.0509(8) Uani 1 1 d . . . . .
H6 H 0.417534 0.385949 0.885723 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3400(3) 0.9491(2) 0.35582(19) 0.0400(7) Uani 1 1 d . . . . .
H31A H 0.312381 0.930667 0.410161 0.048 Uiso 1 1 calc R U . . .
H31B H 0.389550 1.010641 0.341192 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3224(3) 0.9565(2) 0.60718(18) 0.0422(7) Uani 1 1 d . . . . .
H16A H 0.319075 0.936985 0.562658 0.063 Uiso 1 1 calc R U . . .
H16B H 0.363302 1.021203 0.592109 0.063 Uiso 1 1 calc R U . . .
H16C H 0.234895 0.963617 0.626660 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0220(4) 0.6638(2) 0.16797(17) 0.0456(8) Uani 1 1 d . . . . .
H29A H 0.110536 0.633967 0.167850 0.055 Uiso 1 1 calc R U . . .
H29B H -0.019433 0.668398 0.120516 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0542(3) 0.5964(2) 0.23824(17) 0.0401(7) Uani 1 1 d . . . . .
H30A H -0.140856 0.628961 0.239169 0.048 Uiso 1 1 calc R U . . .
H30B H -0.064963 0.530578 0.233404 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2564(4) 1.0378(2) 0.22643(18) 0.0485(8) Uani 1 1 d . . . . .
H25A H 0.340392 1.011961 0.212302 0.058 Uiso 1 1 calc R U . . .
H25B H 0.266343 1.107943 0.223044 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2108(3) 0.4946(2) 0.38625(18) 0.0365(6) Uani 1 1 d . . . . .
H35A H 0.161967 0.482855 0.434965 0.044 Uiso 1 1 calc R U . . .
H35B H 0.275541 0.437684 0.394476 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3999(3) 0.87522(19) 0.66966(15) 0.0271(5) Uani 1 1 d . . . . .
C10 C 0.5097(2) 0.81568(19) 0.65824(14) 0.0259(5) Uani 1 1 d . . . . .
C19 C 0.1207(3) 1.0283(2) 0.33886(17) 0.0369(6) Uani 1 1 d . . . . .
H19A H 0.056468 1.061959 0.298963 0.044 Uiso 1 1 calc R U . . .
H19B H 0.160976 1.081792 0.350294 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0943(3) 0.8247(2) 0.45910(15) 0.0316(6) Uani 1 1 d . . . . .
H21A H -0.147342 0.867622 0.481369 0.038 Uiso 1 1 calc R U . . .
H21B H -0.035789 0.779226 0.498834 0.038 Uiso 1 1 calc R U . . .
C28 C 0.0856(5) 0.8342(3) 0.10084(18) 0.0633(11) Uani 1 1 d . . . . .
H28A H 0.040772 0.835529 0.055311 0.076 Uiso 1 1 calc R U . . .
H28B H 0.176757 0.812306 0.096604 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2453(4) 0.4592(3) 0.94774(18) 0.0582(10) Uani 1 1 d . . . . .
H2A H 0.199185 0.412052 0.932920 0.087 Uiso 1 1 calc R U . . .
H2B H 0.188064 0.486918 0.978800 0.087 Uiso 1 1 calc R U . . .
H2C H 0.320125 0.423421 0.977581 0.087 Uiso 1 1 calc R U . . .
C26 C 0.1567(4) 1.0398(2) 0.16857(18) 0.0510(8) Uani 1 1 d . . . . .
H26A H 0.070261 1.058655 0.184821 0.061 Uiso 1 1 calc R U . . .
H26B H 0.177926 1.090611 0.117494 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5313(5) 0.4177(3) 0.7908(2) 0.0718(12) Uani 1 1 d . . . . .
H7A H 0.462685 0.399592 0.765381 0.108 Uiso 1 1 calc R U . . .
H7B H 0.595175 0.360810 0.809038 0.108 Uiso 1 1 calc R U . . .
H7C H 0.572486 0.477162 0.754522 0.108 Uiso 1 1 calc R U . . .
C33 C 0.4420(3) 0.6803(2) 0.39101(19) 0.0384(7) Uani 1 1 d . . . . .
H33A H 0.505388 0.677346 0.429317 0.046 Uiso 1 1 calc R U . . .
H33B H 0.489422 0.681121 0.343948 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2849(4) 0.9085(3) 0.7869(2) 0.0569(10) Uani 1 1 d . . . . .
H17A H 0.199069 0.903625 0.770081 0.085 Uiso 1 1 calc R U . . .
H17B H 0.304031 0.979950 0.770797 0.085 Uiso 1 1 calc R U . . .
H17C H 0.287577 0.876631 0.842848 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3609(3) 0.5878(2) 0.42228(17) 0.0362(6) Uani 1 1 d . . . . .
H34A H 0.417388 0.525183 0.437667 0.043 Uiso 1 1 calc R U . . .
H34B H 0.310338 0.588643 0.467949 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5699(3) 0.8238(3) 0.58045(18) 0.0463(8) Uani 1 1 d . . . . .
H15A H 0.620301 0.884079 0.559927 0.069 Uiso 1 1 calc R U . . .
H15B H 0.501742 0.828996 0.544942 0.069 Uiso 1 1 calc R U . . .
H15C H 0.626024 0.763371 0.586724 0.069 Uiso 1 1 calc R U . . .
C27 C 0.0761(5) 0.9399(3) 0.10501(19) 0.0677(12) Uani 1 1 d . . . . .
H27A H 0.103585 0.990776 0.055309 0.081 Uiso 1 1 calc R U . . .
H27B H -0.013997 0.957869 0.116073 0.081 Uiso 1 1 calc R U . . .
C1 C 0.2903(3) 0.5465(2) 0.87511(14) 0.0347(6) Uani 1 1 d . . . . .
C32 C 0.4285(3) 0.8629(2) 0.3484(2) 0.0434(7) Uani 1 1 d . . . . .
H32A H 0.457632 0.880164 0.294401 0.052 Uiso 1 1 calc R U . . .
H32B H 0.505158 0.852596 0.379983 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6861(3) 0.6886(3) 0.7442(2) 0.0526(9) Uani 1 1 d . . . . .
H14A H 0.680346 0.641639 0.717639 0.079 Uiso 1 1 calc R U . . .
H14B H 0.697153 0.650046 0.799029 0.079 Uiso 1 1 calc R U . . .
H14C H 0.759855 0.730429 0.723485 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5850(4) 0.4360(3) 0.9121(2) 0.0611(10) Uani 1 1 d . . . . .
H8A H 0.643561 0.490141 0.886350 0.092 Uiso 1 1 calc R U . . .
H8B H 0.632649 0.370236 0.926470 0.092 Uiso 1 1 calc R U . . .
H8C H 0.547369 0.444520 0.958176 0.092 Uiso 1 1 calc R U . . .
C5 C 0.1110(4) 0.6874(4) 0.9517(2) 0.0638(11) Uani 1 1 d . . . . .
H5A H 0.028456 0.715356 0.964273 0.096 Uiso 1 1 calc R U . . .
H5B H 0.177953 0.734620 0.946565 0.096 Uiso 1 1 calc R U . . .
H5C H 0.132938 0.622411 0.992670 0.096 Uiso 1 1 calc R U . . .
C22 C -0.1803(3) 0.7623(2) 0.43282(16) 0.0322(6) Uani 1 1 d . . . . .
H22A H -0.242233 0.727693 0.474405 0.039 Uiso 1 1 calc R U . . .
H22B H -0.229390 0.807148 0.387915 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1009(3) 0.6711(4) 0.8748(2) 0.0630(11) Uani 1 1 d . . . . .
H3 H 0.082695 0.741143 0.836667 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5095(4) 0.7402(3) 0.87582(17) 0.0537(9) Uani 1 1 d . . . . .
H18A H 0.441644 0.695251 0.903292 0.081 Uiso 1 1 calc R U . . .
H18B H 0.509196 0.797024 0.893223 0.081 Uiso 1 1 calc R U . . .
H18C H 0.593049 0.702565 0.886021 0.081 Uiso 1 1 calc R U . . .
C4 C -0.0128(4) 0.6155(5) 0.8701(2) 0.0781(14) Uani 1 1 d . . . . .
H4A H -0.010237 0.548608 0.911357 0.117 Uiso 1 1 calc R U . . .
H4B H -0.010665 0.607638 0.820513 0.117 Uiso 1 1 calc R U . . .
H4C H -0.091877 0.653891 0.875249 0.117 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
Se2 Se3 2.3524(4) . ?
Se2 Se1 2.3511(4) . ?
Se2 Sc1 3.2050(5) . ?
Se3 Sc1 2.6996(5) . ?
Se1 Sc1 2.6966(5) . ?
Sc1 C13 2.490(2) . ?
Sc1 C12 2.518(2) . ?
Sc1 N1 2.243(2) . ?
Sc1 C9 2.503(2) . ?
Sc1 N2 2.217(2) . ?
Sc1 C11 2.540(2) . ?
Sc1 C10 2.536(2) . ?
Sc1 C1 2.650(3) . ?
K1 O2 2.8211(18) . ?
K1 O1 2.8047(18) . ?
K1 O6 2.802(2) . ?
K1 N4 3.014(2) . ?
K1 O4 2.895(2) . ?
K1 O3 2.909(2) . ?
K1 N3 3.037(2) . ?
K1 O5 2.7602(19) . ?
O2 C23 1.429(3) . ?
O2 C22 1.420(3) . ?
O1 C20 1.430(3) . ?
O1 C21 1.429(3) . ?
O6 C35 1.427(3) . ?
O6 C34 1.427(3) . ?
N4 C24 1.479(3) . ?
N4 C36 1.477(4) . ?
N4 C30 1.471(3) . ?
O4 C29 1.423(4) . ?
O4 C28 1.434(4) . ?
O3 C26 1.426(4) . ?
O3 C27 1.410(4) . ?
C13 C12 1.416(4) . ?
C13 C9 1.415(4) . ?
C13 C18 1.502(4) . ?
N3 C31 1.480(4) . ?
N3 C25 1.467(4) . ?
N3 C19 1.467(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.496(4) . ?
O5 C33 1.420(3) . ?
O5 C32 1.420(3) . ?
C12 C11 1.421(3) . ?
C12 C17 1.503(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.510(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.503(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N1 C6 1.456(4) . ?
N1 C1 1.330(4) . ?
C9 C10 1.423(4) . ?
C9 C14 1.495(4) . ?
N2 C1 1.329(4) . ?
N2 C3 1.471(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.455(5) . ?
C6 C8 1.527(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.499(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C11 1.495(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.505(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.504(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C11 C10 1.405(4) . ?
C10 C15 1.501(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.493(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.502(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C1 1.514(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.494(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C3 1.527(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 H3 0.9800 . ?
C3 C4 1.465(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
Se3 Se2 Sc1 55.604(11) . . ?
Se1 Se2 Se3 100.435(13) . . ?
Se1 Se2 Sc1 55.537(11) . . ?
Se2 Se3 Sc1 78.422(14) . . ?
Se2 Se1 Sc1 78.504(13) . . ?
Se3 Sc1 Se2 45.974(10) . . ?
Se1 Sc1 Se2 45.960(10) . . ?
Se1 Sc1 Se3 84.108(14) . . ?
C13 Sc1 Se2 133.48(6) . . ?
C13 Sc1 Se3 131.18(7) . . ?
C13 Sc1 Se1 132.61(7) . . ?
C13 Sc1 C12 32.83(9) . . ?
C13 Sc1 C9 32.92(9) . . ?
C13 Sc1 C11 54.22(8) . . ?
C13 Sc1 C10 54.22(8) . . ?
C13 Sc1 C1 93.02(8) . . ?
C12 Sc1 Se2 111.23(6) . . ?
C12 Sc1 Se3 139.44(6) . . ?
C12 Sc1 Se1 100.01(7) . . ?
C12 Sc1 C11 32.62(8) . . ?
C12 Sc1 C10 53.81(8) . . ?
C12 Sc1 C1 108.83(8) . . ?
N1 Sc1 Se2 129.49(6) . . ?
N1 Sc1 Se3 88.61(6) . . ?
N1 Sc1 Se1 125.56(6) . . ?
N1 Sc1 C13 90.57(9) . . ?
N1 Sc1 C12 118.84(9) . . ?
N1 Sc1 C9 92.94(9) . . ?
N1 Sc1 C11 144.00(8) . . ?
N1 Sc1 C10 123.31(9) . . ?
N1 Sc1 C1 30.09(9) . . ?
C9 Sc1 Se2 111.57(6) . . ?
C9 Sc1 Se3 98.39(6) . . ?
C9 Sc1 Se1 141.50(6) . . ?
C9 Sc1 C12 54.33(9) . . ?
C9 Sc1 C11 54.07(8) . . ?
C9 Sc1 C10 32.81(8) . . ?
C9 Sc1 C1 110.60(8) . . ?
N2 Sc1 Se2 128.83(6) . . ?
N2 Sc1 Se3 130.79(7) . . ?
N2 Sc1 Se1 85.79(6) . . ?
N2 Sc1 C13 88.94(9) . . ?
N2 Sc1 C12 89.76(9) . . ?
N2 Sc1 N1 59.80(9) . . ?
N2 Sc1 C9 118.30(9) . . ?
N2 Sc1 C11 119.44(9) . . ?
N2 Sc1 C10 141.54(9) . . ?
N2 Sc1 C1 30.03(9) . . ?
C11 Sc1 Se2 81.25(6) . . ?
C11 Sc1 Se3 108.30(6) . . ?
C11 Sc1 Se1 88.48(6) . . ?
C11 Sc1 C1 141.45(8) . . ?
C10 Sc1 Se2 81.39(6) . . ?
C10 Sc1 Se3 86.64(6) . . ?
C10 Sc1 Se1 110.04(6) . . ?
C10 Sc1 C11 32.15(8) . . ?
C10 Sc1 C1 143.27(8) . . ?
C1 Sc1 Se2 133.45(6) . . ?
C1 Sc1 Se3 109.01(7) . . ?
C1 Sc1 Se1 104.61(6) . . ?
O2 K1 N4 60.80(5) . . ?
O2 K1 O4 98.74(6) . . ?
O2 K1 O3 136.61(7) . . ?
O2 K1 N3 120.95(6) . . ?
O1 K1 O2 60.99(5) . . ?
O1 K1 N4 121.06(6) . . ?
O1 K1 O4 122.84(7) . . ?
O1 K1 O3 98.44(6) . . ?
O1 K1 N3 60.35(6) . . ?
O6 K1 O2 95.54(6) . . ?
O6 K1 O1 133.70(6) . . ?
O6 K1 N4 60.76(6) . . ?
O6 K1 O4 98.43(6) . . ?
O6 K1 O3 122.36(7) . . ?
O6 K1 N3 120.42(6) . . ?
N4 K1 N3 177.15(6) . . ?
O4 K1 N4 59.41(6) . . ?
O4 K1 O3 58.65(6) . . ?
O4 K1 N3 117.76(6) . . ?
O3 K1 N4 117.53(6) . . ?
O3 K1 N3 59.62(6) . . ?
O5 K1 O2 121.56(6) . . ?
O5 K1 O1 96.31(6) . . ?
O5 K1 O6 60.73(5) . . ?
O5 K1 N4 121.31(6) . . ?
O5 K1 O4 134.67(7) . . ?
O5 K1 O3 96.92(7) . . ?
O5 K1 N3 60.14(6) . . ?
C23 O2 K1 114.45(14) . . ?
C22 O2 K1 113.26(14) . . ?
C22 O2 C23 112.2(2) . . ?
C20 O1 K1 117.80(15) . . ?
C21 O1 K1 112.24(14) . . ?
C21 O1 C20 111.77(19) . . ?
C35 O6 K1 117.28(15) . . ?
C34 O6 K1 110.41(14) . . ?
C34 O6 C35 110.7(2) . . ?
C24 N4 K1 108.98(14) . . ?
C36 N4 K1 108.58(14) . . ?
C36 N4 C24 109.3(2) . . ?
C30 N4 K1 111.27(16) . . ?
C30 N4 C24 109.0(2) . . ?
C30 N4 C36 109.7(2) . . ?
C29 O4 K1 116.20(17) . . ?
C29 O4 C28 111.2(2) . . ?
C28 O4 K1 114.68(17) . . ?
C26 O3 K1 114.55(17) . . ?
C27 O3 K1 114.26(18) . . ?
C27 O3 C26 111.2(3) . . ?
C12 C13 Sc1 74.67(14) . . ?
C12 C13 C18 125.6(3) . . ?
C9 C13 Sc1 74.01(14) . . ?
C9 C13 C12 108.2(2) . . ?
C9 C13 C18 126.2(3) . . ?
C18 C13 Sc1 119.81(18) . . ?
C31 N3 K1 108.54(16) . . ?
C25 N3 K1 110.07(16) . . ?
C25 N3 C31 109.8(2) . . ?
C25 N3 C19 110.1(2) . . ?
C19 N3 K1 108.37(15) . . ?
C19 N3 C31 109.9(2) . . ?
O1 C20 H20A 109.8 . . ?
O1 C20 H20B 109.8 . . ?
O1 C20 C19 109.2(2) . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C33 O5 K1 117.86(14) . . ?
C33 O5 C32 113.0(2) . . ?
C32 O5 K1 119.95(18) . . ?
C13 C12 Sc1 72.51(14) . . ?
C13 C12 C11 107.9(2) . . ?
C13 C12 C17 127.3(3) . . ?
C11 C12 Sc1 74.53(13) . . ?
C11 C12 C17 124.7(3) . . ?
C17 C12 Sc1 122.34(19) . . ?
N4 C24 H24A 109.1 . . ?
N4 C24 H24B 109.1 . . ?
N4 C24 C23 112.4(2) . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
N4 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
N4 C36 C35 113.4(2) . . ?
H36A C36 H36B 107.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
O2 C23 C24 108.8(2) . . ?
O2 C23 H23A 109.9 . . ?
O2 C23 H23B 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C6 N1 Sc1 146.9(2) . . ?
C1 N1 Sc1 92.16(17) . . ?
C1 N1 C6 119.6(3) . . ?
C13 C9 Sc1 73.07(14) . . ?
C13 C9 C10 107.6(2) . . ?
C13 C9 C14 127.9(3) . . ?
C10 C9 Sc1 74.89(14) . . ?
C10 C9 C14 124.3(3) . . ?
C14 C9 Sc1 121.66(18) . . ?
C1 N2 Sc1 93.35(17) . . ?
C1 N2 C3 127.6(3) . . ?
C3 N2 Sc1 136.1(2) . . ?
N1 C6 H6 106.8 . . ?
N1 C6 C8 113.8(3) . . ?
C7 C6 N1 112.4(3) . . ?
C7 C6 H6 106.8 . . ?
C7 C6 C8 109.6(4) . . ?
C8 C6 H6 106.8 . . ?
N3 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
N3 C31 C32 114.2(2) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
O4 C29 H29A 109.9 . . ?
O4 C29 H29B 109.9 . . ?
O4 C29 C30 109.1(2) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
N4 C30 C29 113.0(2) . . ?
N4 C30 H30A 109.0 . . ?
N4 C30 H30B 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N3 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
N3 C25 C26 113.6(3) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O6 C35 C36 109.5(2) . . ?
O6 C35 H35A 109.8 . . ?
O6 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C12 C11 Sc1 72.84(13) . . ?
C12 C11 C16 125.1(3) . . ?
C16 C11 Sc1 125.14(17) . . ?
C10 C11 Sc1 73.77(14) . . ?
C10 C11 C12 108.1(2) . . ?
C10 C11 C16 126.4(2) . . ?
C9 C10 Sc1 72.30(13) . . ?
C9 C10 C15 125.8(3) . . ?
C11 C10 Sc1 74.09(13) . . ?
C11 C10 C9 108.3(2) . . ?
C11 C10 C15 125.4(3) . . ?
C15 C10 Sc1 125.42(17) . . ?
N3 C19 C20 114.3(2) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O1 C21 H21A 110.0 . . ?
O1 C21 H21B 110.0 . . ?
O1 C21 C22 108.5(2) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O4 C28 H28A 110.1 . . ?
O4 C28 H28B 110.1 . . ?
O4 C28 C27 108.2(3) . . ?
H28A C28 H28B 108.4 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
O3 C26 C25 108.7(3) . . ?
O3 C26 H26A 109.9 . . ?
O3 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C33 H33A 109.8 . . ?
O5 C33 H33B 109.8 . . ?
O5 C33 C34 109.2(2) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C34 C33 109.1(2) . . ?
O6 C34 H34A 109.9 . . ?
O6 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C27 C28 109.0(4) . . ?
O3 C27 H27A 109.9 . . ?
O3 C27 H27B 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N1 C1 Sc1 57.75(13) . . ?
N1 C1 C2 123.2(3) . . ?
N2 C1 Sc1 56.62(13) . . ?
N2 C1 N1 113.5(2) . . ?
N2 C1 C2 123.3(3) . . ?
C2 C1 Sc1 170.5(2) . . ?
O5 C32 C31 108.9(2) . . ?
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 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
O2 C22 C21 108.9(2) . . ?
O2 C22 H22A 109.9 . . ?
O2 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N2 C3 C5 112.9(3) . . ?
N2 C3 H3 103.5 . . ?
C5 C3 H3 103.5 . . ?
C4 C3 N2 116.2(3) . . ?
C4 C3 C5 114.9(3) . . ?
C4 C3 H3 103.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 C13 C12 C11 -66.71(16) . . . . ?
Sc1 C13 C12 C17 117.7(3) . . . . ?
Sc1 C13 C9 C10 67.50(16) . . . . ?
Sc1 C13 C9 C14 -117.3(3) . . . . ?
Sc1 C12 C11 C16 121.3(2) . . . . ?
Sc1 C12 C11 C10 -65.90(16) . . . . ?
Sc1 N1 C6 C7 -16.9(5) . . . . ?
Sc1 N1 C6 C8 108.5(4) . . . . ?
Sc1 N1 C1 N2 -10.4(2) . . . . ?
Sc1 N1 C1 C2 168.8(2) . . . . ?
Sc1 C9 C10 C11 65.89(16) . . . . ?
Sc1 C9 C10 C15 -121.3(2) . . . . ?
Sc1 N2 C1 N1 10.5(2) . . . . ?
Sc1 N2 C1 C2 -168.6(2) . . . . ?
Sc1 N2 C3 C5 -130.7(3) . . . . ?
Sc1 N2 C3 C4 93.3(5) . . . . ?
Sc1 C11 C10 C9 -64.72(16) . . . . ?
Sc1 C11 C10 C15 122.5(2) . . . . ?
K1 O2 C23 C24 57.3(2) . . . . ?
K1 O2 C22 C21 -48.2(2) . . . . ?
K1 O1 C20 C19 51.1(3) . . . . ?
K1 O1 C21 C22 -53.3(2) . . . . ?
K1 O6 C35 C36 51.1(3) . . . . ?
K1 O6 C34 C33 -57.7(2) . . . . ?
K1 N4 C24 C23 41.7(3) . . . . ?
K1 N4 C36 C35 43.5(3) . . . . ?
K1 N4 C30 C29 42.8(3) . . . . ?
K1 O4 C29 C30 52.4(3) . . . . ?
K1 O4 C28 C27 -50.2(4) . . . . ?
K1 O3 C26 C25 55.1(3) . . . . ?
K1 O3 C27 C28 -51.2(4) . . . . ?
K1 N3 C31 C32 40.6(3) . . . . ?
K1 N3 C25 C26 42.7(3) . . . . ?
K1 N3 C19 C20 42.8(3) . . . . ?
K1 O5 C33 C34 -36.8(3) . . . . ?
K1 O5 C32 C31 51.2(3) . . . . ?
O1 C20 C19 N3 -64.4(3) . . . . ?
O1 C21 C22 O2 69.2(3) . . . . ?
N4 C24 C23 O2 -68.2(3) . . . . ?
N4 C36 C35 O6 -64.9(3) . . . . ?
O4 C29 C30 N4 -64.9(4) . . . . ?
O4 C28 C27 O3 68.2(4) . . . . ?
C13 C12 C11 Sc1 65.36(17) . . . . ?
C13 C12 C11 C16 -173.3(2) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?
C13 C9 C10 Sc1 -66.28(17) . . . . ?
C13 C9 C10 C11 -0.4(3) . . . . ?
C13 C9 C10 C15 172.4(2) . . . . ?
N3 C31 C32 O5 -61.7(3) . . . . ?
N3 C25 C26 O3 -67.7(4) . . . . ?
C20 O1 C21 C22 171.8(2) . . . . ?
O5 C33 C34 O6 63.6(3) . . . . ?
C12 C13 C9 Sc1 -67.45(17) . . . . ?
C12 C13 C9 C10 0.1(3) . . . . ?
C12 C13 C9 C14 175.3(3) . . . . ?
C12 C11 C10 Sc1 65.29(16) . . . . ?
C12 C11 C10 C9 0.6(3) . . . . ?
C12 C11 C10 C15 -172.2(2) . . . . ?
C24 N4 C36 C35 -75.3(3) . . . . ?
C24 N4 C30 C29 163.0(2) . . . . ?
C36 N4 C24 C23 160.2(2) . . . . ?
C36 N4 C30 C29 -77.3(3) . . . . ?
C23 O2 C22 C21 -179.6(2) . . . . ?
C9 C13 C12 Sc1 67.01(17) . . . . ?
C9 C13 C12 C11 0.3(3) . . . . ?
C9 C13 C12 C17 -175.3(3) . . . . ?
C6 N1 C1 Sc1 -170.4(3) . . . . ?
C6 N1 C1 N2 179.2(2) . . . . ?
C6 N1 C1 C2 -1.6(4) . . . . ?
C31 N3 C25 C26 162.1(3) . . . . ?
C31 N3 C19 C20 -75.6(3) . . . . ?
C16 C11 C10 Sc1 -122.0(2) . . . . ?
C16 C11 C10 C9 173.3(2) . . . . ?
C16 C11 C10 C15 0.5(4) . . . . ?
C29 O4 C28 C27 175.4(3) . . . . ?
C30 N4 C24 C23 -79.9(3) . . . . ?
C30 N4 C36 C35 165.3(2) . . . . ?
C25 N3 C31 C32 -79.8(3) . . . . ?
C25 N3 C19 C20 163.3(2) . . . . ?
C35 O6 C34 C33 170.7(2) . . . . ?
C19 N3 C31 C32 158.9(2) . . . . ?
C19 N3 C25 C26 -76.7(3) . . . . ?
C21 O1 C20 C19 -176.7(2) . . . . ?
C28 O4 C29 C30 -173.9(3) . . . . ?
C26 O3 C27 C28 177.3(3) . . . . ?
C33 O5 C32 C31 -162.6(3) . . . . ?
C17 C12 C11 Sc1 -118.9(3) . . . . ?
C17 C12 C11 C16 2.4(4) . . . . ?
C17 C12 C11 C10 175.2(2) . . . . ?
C34 O6 C35 C36 179.0(2) . . . . ?
C27 O3 C26 C25 -173.5(3) . . . . ?
C1 N1 C6 C7 145.3(3) . . . . ?
C1 N1 C6 C8 -89.3(4) . . . . ?
C1 N2 C3 C5 74.3(5) . . . . ?
C1 N2 C3 C4 -61.6(5) . . . . ?
C32 O5 C33 C34 176.3(2) . . . . ?
C14 C9 C10 Sc1 118.3(2) . . . . ?
C14 C9 C10 C11 -175.8(2) . . . . ?
C14 C9 C10 C15 -3.0(4) . . . . ?
C22 O2 C23 C24 -171.9(2) . . . . ?
C3 N2 C1 Sc1 162.9(3) . . . . ?
C3 N2 C1 N1 173.5(3) . . . . ?
C3 N2 C1 C2 -5.7(4) . . . . ?
C18 C13 C12 Sc1 -116.0(3) . . . . ?
C18 C13 C12 C11 177.3(2) . . . . ?
C18 C13 C12 C17 1.7(4) . . . . ?
C18 C13 C9 Sc1 115.5(3) . . . . ?
C18 C13 C9 C10 -177.0(2) . . . . ?
C18 C13 C9 C14 -1.7(4) . . . . ?

_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 0.500 0.000 0.000 344.6 16.8 ?

_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 6.476
_oxdiff_exptl_absorpt_empirical_full_min 0.502
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17
_database_code_depnum_ccdc_archive 'CCDC 2210618'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT919_17                  
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check
RESPONSE: Some reflections below Theta(min) are ignored because they are affected by beamstop.
;
# Added during the CSD deposition process: Saturday 01 October 2022 10:46 AM
# end Validation Reply Form

_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 N2 O2 Sc, C18 H36 K N2 O6, 2(C4 H8 O)'
_chemical_formula_sum            'C70 H104 K N4 O10 Sc'
_chemical_formula_weight         1245.63
_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'
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                   11.6359(4)
_cell_length_b                   17.6165(5)
_cell_length_c                   33.6917(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.369(3)
_cell_angle_gamma                90
_cell_volume                     6904.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19453
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.3330
_cell_measurement_theta_min      2.4040
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90929
_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    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52686
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.098
_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 0.993
_diffrn_measured_fraction_theta_max 0.987
_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  76.00   0.50    4.00    --  -12.90  77.00 -90.00  222
  2  ω    -39.00  76.00   0.50    4.00    --  -12.90  57.00-120.00  230
  3  ω    -76.00   7.00   0.50    4.00    --   12.90  19.00 -30.00  166
  4  ω     75.00 100.00   0.50    4.00    --   12.90  19.00 -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      0.0557412000
_diffrn_orient_matrix_UB_12      0.0131207000
_diffrn_orient_matrix_UB_13      0.0055295000
_diffrn_orient_matrix_UB_21      -0.0078611000
_diffrn_orient_matrix_UB_22      0.0321266000
_diffrn_orient_matrix_UB_23      -0.0124454000
_diffrn_orient_matrix_UB_31      -0.0234480000
_diffrn_orient_matrix_UB_32      0.0204223000
_diffrn_orient_matrix_UB_33      0.0160577000
_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                11859
_reflns_number_total             15630
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         15630
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.087
_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)+(0.0764P)²+3.3167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1549
_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
 C68'-C69' = C68'-C67' = O10'-C67' = O10'-C70' = C69'-C70' = C67-C68 = C69-C68
 = C70-C69 = O10-C70 = O10-C67
 1.54 with sigma of 0.01
 C67'-C69'
 2.5 with sigma of 0.01
 C67-C70
 2.5 with sigma of 0.01
 C70'-C67'
 2.5 with sigma of 0.01
 O10-C69
 2.5 with sigma of 0.01
 O10'-C68'
 2.5 with sigma of 0.01
 C70-C68
 2.5 with sigma of 0.01
 C68'-C70'
 2.5 with sigma of 0.01
 C69-C67
 2.5 with sigma of 0.01
 C68-O10
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C68' \\sim O10 \\sim C69' \\sim C70 \\sim C70' \\sim C69 \\sim O10' \\sim C68
\\sim C67' \\sim C67 \\sim C66 \\sim C65 \\sim C64 \\sim O9 \\sim C63: within
3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
4. Others
 Sof(C67')=Sof(H67C)=Sof(H67D)=Sof(C69')=Sof(H69C)=Sof(H69D)=Sof(O10')=
 Sof(C70')=Sof(H70C)=Sof(H70D)=Sof(C68')=Sof(H68C)=Sof(H68D)=1-FVAR(1)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(O10)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(C67)=Sof(H67A)=Sof(H67B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C32(H32), C29(H29)
5.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B), C58(H58A,H58B), C57(H57A,H57B), C47(H47A,
 H47B), C54(H54A,H54B), C51(H51A,H51B), C50(H50A,H50B), C53(H53A,H53B),
 C52(H52A,H52B), C46(H46A,H46B), C49(H49A,H49B), C48(H48A,H48B), C45(H45A,H45B),
  C61(H61A,H61B), C56(H56A,H56B), C62(H62A,H62B), C55(H55A,H55B), C66(H66A,
 H66B), C64(H64A,H64B), C63(H63A,H63B), C65(H65A,H65B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C67(H67A,H67B), C67'(H67C,H67D), C69'(H69C,
 H69D), C70'(H70C,H70D), C68'(H68C,H68D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C26(H26), C16(H16), C10(H10), C5(H5), C18(H18), C14(H14), C20(H20),
 C17(H17), C22(H22), C8(H8), C11(H11), C19(H19), C25(H25), C23(H23), C13(H13),
 C7(H7), C24(H24), C12(H12), C6(H6)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C33(H33A,H33B,
 H33C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.47575(3) 0.78559(2) 0.89114(2) 0.02095(9) Uani 1 1 d . . . . .
K1 K 0.41961(4) 0.70345(3) 0.60980(2) 0.03116(12) Uani 1 1 d . . . . .
O2 O 0.37854(11) 0.69388(7) 0.87443(4) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.58421(11) 0.72301(7) 0.85863(4) 0.0226(3) Uani 1 1 d . . . . .
O7 O 0.30975(13) 0.61818(9) 0.66855(4) 0.0358(3) Uani 1 1 d . . . . .
O8 O 0.55261(13) 0.61765(9) 0.66445(5) 0.0397(4) Uani 1 1 d . . . . .
N2 N 0.47372(14) 0.88495(9) 0.85031(5) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.31205(14) 0.85456(9) 0.88157(5) 0.0269(4) Uani 1 1 d . . . . .
O5 O 0.32449(15) 0.84983(9) 0.62554(5) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.27046(15) 0.65949(10) 0.54732(5) 0.0481(4) Uani 1 1 d . . . . .
O6 O 0.55827(16) 0.83381(11) 0.60707(6) 0.0557(5) Uani 1 1 d . . . . .
O4 O 0.50791(16) 0.62511(11) 0.54255(5) 0.0520(5) Uani 1 1 d . . . . .
C4 C 0.38512(17) 0.74260(11) 0.78907(6) 0.0250(4) Uani 1 1 d . . . . .
H4 H 0.331390 0.734904 0.808661 0.030 Uiso 1 1 calc R U . . .
C15 C 0.33898(16) 0.58823(11) 0.82995(5) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.42975(15) 0.63183(10) 0.85622(5) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.46196(16) 0.57175(11) 0.88876(5) 0.0246(4) Uani 1 1 d . . . . .
C27 C 0.35895(17) 0.88947(11) 0.85082(6) 0.0261(4) Uani 1 1 d . . . . .
C9 C 0.63329(16) 0.61420(11) 0.82070(5) 0.0234(4) Uani 1 1 d . . . . .
N3 N 0.16396(16) 0.72088(12) 0.61869(6) 0.0429(5) Uani 1 1 d . . . . .
C26 C 0.3914(2) 0.57133(13) 0.92180(6) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.335482 0.608693 0.924008 0.041 Uiso 1 1 calc R U . . .
C16 C 0.22569(17) 0.61397(12) 0.82802(6) 0.0301(4) Uani 1 1 d . . . . .
H16 H 0.206495 0.658646 0.840989 0.036 Uiso 1 1 calc R U . . .
C1 C 0.53731(15) 0.66947(10) 0.83243(5) 0.0208(4) Uani 1 1 d . . . . .
C38 C 0.59564(18) 0.74912(12) 0.95254(6) 0.0295(4) Uani 1 1 d . . . . .
C10 C 0.62344(18) 0.56595(12) 0.78802(6) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.556173 0.566315 0.772550 0.035 Uiso 1 1 calc R U . . .
C5 C 0.35355(19) 0.78385(11) 0.75517(6) 0.0312(4) Uani 1 1 d . . . . .
H5 H 0.278694 0.801834 0.752184 0.037 Uiso 1 1 calc R U . . .
C3 C 0.49550(16) 0.71263(10) 0.79423(5) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.16674(19) 0.50679(13) 0.78791(6) 0.0367(5) Uani 1 1 d . . . . .
H18 H 0.110163 0.480455 0.773631 0.044 Uiso 1 1 calc R U . . .
C35 C 0.48747(19) 0.85740(12) 0.95827(6) 0.0316(5) Uani 1 1 d . . . . .
C14 C 0.73651(17) 0.61382(12) 0.84236(6) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.746408 0.646667 0.863782 0.035 Uiso 1 1 calc R U . . .
C20 C 0.36241(18) 0.51955(12) 0.81134(6) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.436542 0.499882 0.812956 0.035 Uiso 1 1 calc R U . . .
C28 C 0.28823(19) 0.92857(13) 0.81874(6) 0.0354(5) Uani 1 1 d . . . . .
H28A H 0.331898 0.931726 0.794978 0.053 Uiso 1 1 calc R U . . .
H28B H 0.268614 0.978768 0.827359 0.053 Uiso 1 1 calc R U . . .
H28C H 0.219198 0.900092 0.813473 0.053 Uiso 1 1 calc R U . . .
C37 C 0.65669(18) 0.80981(12) 0.93489(6) 0.0309(5) Uani 1 1 d . . . . .
C17 C 0.14075(18) 0.57404(13) 0.80703(7) 0.0373(5) Uani 1 1 d . . . . .
H17 H 0.065952 0.592653 0.805846 0.045 Uiso 1 1 calc R U . . .
C36 C 0.58983(19) 0.87633(12) 0.93867(6) 0.0317(5) Uani 1 1 d . . . . .
C22 C 0.54296(18) 0.51368(12) 0.88659(6) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.589492 0.510448 0.864594 0.040 Uiso 1 1 calc R U . . .
C39 C 0.49082(18) 0.77848(12) 0.96685(6) 0.0299(4) Uani 1 1 d . . . . .
N4 N 0.67773(18) 0.68791(15) 0.60048(6) 0.0528(6) Uani 1 1 d . . . . .
C8 C 0.57421(18) 0.72975(12) 0.76475(6) 0.0293(4) Uani 1 1 d . . . . .
H8 H 0.649488 0.712520 0.767677 0.035 Uiso 1 1 calc R U . . .
C32 C 0.54001(18) 0.91541(11) 0.81722(6) 0.0292(4) Uani 1 1 d . . . . .
H32 H 0.505674 0.896484 0.792292 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7126(2) 0.51708(13) 0.77808(7) 0.0372(5) Uani 1 1 d . . . . .
H11 H 0.704047 0.484930 0.756317 0.045 Uiso 1 1 calc R U . . .
C59 C 0.3840(2) 0.59601(13) 0.70084(6) 0.0360(5) Uani 1 1 d . . . . .
H59A H 0.345250 0.559749 0.717560 0.043 Uiso 1 1 calc R U . . .
H59B H 0.404500 0.639969 0.716841 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2773(2) 0.47961(13) 0.79035(6) 0.0352(5) Uani 1 1 d . . . . .
H19 H 0.295525 0.434209 0.777898 0.042 Uiso 1 1 calc R U . . .
C29 C 0.18727(18) 0.84880(13) 0.88495(6) 0.0356(5) Uani 1 1 d . . . . .
H29 H 0.153519 0.838276 0.858597 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5406(2) 1.00223(12) 0.81578(7) 0.0408(5) Uani 1 1 d . . . . .
H34A H 0.463240 1.020437 0.812183 0.061 Uiso 1 1 calc R U . . .
H34B H 0.586034 1.018933 0.794041 0.061 Uiso 1 1 calc R U . . .
H34C H 0.572723 1.021795 0.840209 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4024(2) 0.51681(14) 0.95140(6) 0.0429(6) Uani 1 1 d . . . . .
H25 H 0.353110 0.517635 0.972722 0.051 Uiso 1 1 calc R U . . .
C43 C 0.6412(2) 0.66984(13) 0.95841(7) 0.0391(5) Uani 1 1 d . . . . .
H43A H 0.578827 0.636187 0.964071 0.059 Uiso 1 1 calc R U . . .
H43B H 0.695884 0.669385 0.980212 0.059 Uiso 1 1 calc R U . . .
H43C H 0.678033 0.653395 0.934709 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5551(2) 0.46029(13) 0.91705(7) 0.0423(6) Uani 1 1 d . . . . .
H23 H 0.611439 0.423052 0.915361 0.051 Uiso 1 1 calc R U . . .
C13 C 0.82531(19) 0.56484(14) 0.83238(7) 0.0392(5) Uani 1 1 d . . . . .
H13 H 0.893338 0.564861 0.847440 0.047 Uiso 1 1 calc R U . . .
C33 C 0.66286(19) 0.88680(13) 0.82057(7) 0.0355(5) Uani 1 1 d . . . . .
H33A H 0.700411 0.909141 0.843407 0.053 Uiso 1 1 calc R U . . .
H33B H 0.703232 0.900601 0.797125 0.053 Uiso 1 1 calc R U . . .
H33C H 0.662659 0.832558 0.823305 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3974(2) 0.91304(14) 0.97048(7) 0.0441(6) Uani 1 1 d . . . . .
H40A H 0.382676 0.948377 0.949275 0.066 Uiso 1 1 calc R U . . .
H40B H 0.424016 0.940027 0.993687 0.066 Uiso 1 1 calc R U . . .
H40C H 0.327904 0.886328 0.976297 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4043(2) 0.73512(14) 0.99064(6) 0.0398(5) Uani 1 1 d . . . . .
H44A H 0.329478 0.757025 0.986486 0.060 Uiso 1 1 calc R U . . .
H44B H 0.425499 0.737713 1.018326 0.060 Uiso 1 1 calc R U . . .
H44C H 0.403054 0.683045 0.982254 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5432(2) 0.77179(12) 0.73120(6) 0.0355(5) Uani 1 1 d . . . . .
H7 H 0.597482 0.782114 0.712122 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4856(2) 0.46158(13) 0.94945(7) 0.0425(6) Uani 1 1 d . . . . .
H24 H 0.494684 0.425885 0.969624 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8134(2) 0.51629(14) 0.80040(7) 0.0420(6) Uani 1 1 d . . . . .
H12 H 0.872746 0.483445 0.793987 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4318(2) 0.79828(12) 0.72610(6) 0.0355(5) Uani 1 1 d . . . . .
H6 H 0.410186 0.825361 0.703428 0.043 Uiso 1 1 calc R U . . .
C60 C 0.4893(2) 0.56115(13) 0.68454(6) 0.0397(5) Uani 1 1 d . . . . .
H60A H 0.536145 0.539665 0.705941 0.048 Uiso 1 1 calc R U . . .
H60B H 0.468227 0.520644 0.666279 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1588(2) 0.78330(14) 0.91244(8) 0.0456(6) Uani 1 1 d . . . . .
H30A H 0.195590 0.737918 0.903408 0.068 Uiso 1 1 calc R U . . .
H30B H 0.077055 0.775765 0.912354 0.068 Uiso 1 1 calc R U . . .
H30C H 0.185685 0.794883 0.938910 0.068 Uiso 1 1 calc R U . . .
C58 C 0.20669(19) 0.65275(15) 0.68213(7) 0.0427(6) Uani 1 1 d . . . . .
H58A H 0.224083 0.701624 0.694093 0.051 Uiso 1 1 calc R U . . .
H58B H 0.171668 0.620827 0.701945 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1345(2) 0.92233(16) 0.90079(8) 0.0499(6) Uani 1 1 d . . . . .
H31A H 0.161938 0.931029 0.927500 0.075 Uiso 1 1 calc R U . . .
H31B H 0.052215 0.917810 0.900477 0.075 Uiso 1 1 calc R U . . .
H31C H 0.156166 0.964151 0.884311 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6230(2) 0.95578(13) 0.92681(7) 0.0443(6) Uani 1 1 d . . . . .
H41A H 0.684902 0.953578 0.908517 0.067 Uiso 1 1 calc R U . . .
H41B H 0.647137 0.983795 0.949983 0.067 Uiso 1 1 calc R U . . .
H41C H 0.558035 0.980528 0.914381 0.067 Uiso 1 1 calc R U . . .
C42 C 0.77304(19) 0.80306(14) 0.91674(7) 0.0408(5) Uani 1 1 d . . . . .
H42A H 0.765890 0.776714 0.891860 0.061 Uiso 1 1 calc R U . . .
H42B H 0.823620 0.775312 0.934374 0.061 Uiso 1 1 calc R U . . .
H42C H 0.803892 0.852828 0.912397 0.061 Uiso 1 1 calc R U . . .
C57 C 0.1254(2) 0.66281(16) 0.64694(8) 0.0495(6) Uani 1 1 d . . . . .
H57A H 0.117347 0.614683 0.633161 0.059 Uiso 1 1 calc R U . . .
H57B H 0.050263 0.676956 0.656412 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3148(3) 0.60443(17) 0.52058(8) 0.0582(8) Uani 1 1 d . . . . .
H47A H 0.264909 0.600882 0.497180 0.070 Uiso 1 1 calc R U . . .
H47B H 0.317368 0.555042 0.533301 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5117(3) 0.90133(15) 0.62389(9) 0.0610(8) Uani 1 1 d . . . . .
H54A H 0.555894 0.944981 0.615590 0.073 Uiso 1 1 calc R U . . .
H54B H 0.516558 0.898347 0.652626 0.073 Uiso 1 1 calc R U . . .
C51 C 0.1384(2) 0.79672(16) 0.63389(9) 0.0562(7) Uani 1 1 d . . . . .
H51A H 0.154325 0.797561 0.662274 0.067 Uiso 1 1 calc R U . . .
H51B H 0.057022 0.806838 0.629699 0.067 Uiso 1 1 calc R U . . .
C50 C 0.7004(2) 0.6345(2) 0.56805(9) 0.0635(8) Uani 1 1 d . . . . .
H50A H 0.692343 0.583117 0.577964 0.076 Uiso 1 1 calc R U . . .
H50B H 0.779347 0.640817 0.560053 0.076 Uiso 1 1 calc R U . . .
C53 C 0.3902(3) 0.91052(14) 0.61078(9) 0.0560(7) Uani 1 1 d . . . . .
H53A H 0.360643 0.958321 0.620525 0.067 Uiso 1 1 calc R U . . .
H53B H 0.384841 0.911183 0.582006 0.067 Uiso 1 1 calc R U . . .
C52 C 0.2058(2) 0.85864(15) 0.61477(9) 0.0548(7) Uani 1 1 d . . . . .
H52A H 0.195753 0.855966 0.586136 0.066 Uiso 1 1 calc R U . . .
H52B H 0.178586 0.907763 0.623541 0.066 Uiso 1 1 calc R U . . .
C46 C 0.1535(2) 0.64473(17) 0.55611(9) 0.0583(8) Uani 1 1 d . . . . .
H46A H 0.147974 0.598139 0.571289 0.070 Uiso 1 1 calc R U . . .
H46B H 0.108768 0.638627 0.531644 0.070 Uiso 1 1 calc R U . . .
C49 C 0.6228(3) 0.6441(2) 0.53233(8) 0.0654(8) Uani 1 1 d . . . . .
H49A H 0.625803 0.696156 0.523098 0.078 Uiso 1 1 calc R U . . .
H49B H 0.647982 0.611261 0.511105 0.078 Uiso 1 1 calc R U . . .
C48 C 0.4314(3) 0.62676(19) 0.50895(8) 0.0620(8) Uani 1 1 d . . . . .
H48A H 0.458590 0.592232 0.488803 0.074 Uiso 1 1 calc R U . . .
H48B H 0.429487 0.677507 0.497780 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1071(2) 0.70952(18) 0.57947(9) 0.0600(8) Uani 1 1 d . . . . .
H45A H 0.114909 0.755687 0.564076 0.072 Uiso 1 1 calc R U . . .
H45B H 0.025758 0.701153 0.583290 0.072 Uiso 1 1 calc R U . . .
C61 C 0.6646(2) 0.5932(2) 0.65519(9) 0.0700(10) Uani 1 1 d . . . . .
H61A H 0.660179 0.551693 0.636293 0.084 Uiso 1 1 calc R U . . .
H61B H 0.704287 0.575222 0.679025 0.084 Uiso 1 1 calc R U . . .
C56 C 0.7244(2) 0.7634(2) 0.59141(10) 0.0728(9) Uani 1 1 d . . . . .
H56A H 0.708278 0.774683 0.563653 0.087 Uiso 1 1 calc R U . . .
H56B H 0.807221 0.762160 0.595318 0.087 Uiso 1 1 calc R U . . .
C62 C 0.7292(2) 0.6585(2) 0.63778(9) 0.0713(10) Uani 1 1 d . . . . .
H62A H 0.732982 0.699388 0.657071 0.086 Uiso 1 1 calc R U . . .
H62B H 0.807329 0.642415 0.632897 0.086 Uiso 1 1 calc R U . . .
C55 C 0.6766(3) 0.8254(2) 0.61618(11) 0.0751(10) Uani 1 1 d . . . . .
H55A H 0.687518 0.813257 0.644098 0.090 Uiso 1 1 calc R U . . .
H55B H 0.716454 0.872555 0.610930 0.090 Uiso 1 1 calc R U . . .
O9 O 0.8935(4) 0.7473(2) 0.71361(12) 0.1440(12) Uani 1 1 d . U . . .
C66 C 0.9252(5) 0.7044(2) 0.74757(15) 0.1049(13) Uani 1 1 d . U . . .
H66A H 0.988904 0.671075 0.741659 0.126 Uiso 1 1 calc R U . . .
H66B H 0.860985 0.673424 0.755757 0.126 Uiso 1 1 calc R U . . .
C64 C 0.9657(5) 0.8332(3) 0.75910(19) 0.1271(15) Uani 1 1 d . U . . .
H64A H 0.932824 0.872450 0.775524 0.152 Uiso 1 1 calc R U . . .
H64B H 1.044676 0.846273 0.753519 0.152 Uiso 1 1 calc R U . . .
C63 C 0.9007(5) 0.8224(3) 0.72413(17) 0.1271(15) Uani 1 1 d . U . . .
H63A H 0.823881 0.842260 0.727692 0.153 Uiso 1 1 calc R U . . .
H63B H 0.935355 0.850727 0.702806 0.153 Uiso 1 1 calc R U . . .
C65 C 0.9579(6) 0.7561(3) 0.77854(17) 0.1388(16) Uani 1 1 d . U . . .
H65A H 1.031460 0.741678 0.790399 0.167 Uiso 1 1 calc R U . . .
H65B H 0.900826 0.756505 0.799077 0.167 Uiso 1 1 calc R U . . .
C68 C 0.9571(8) 0.6414(6) 0.9888(4) 0.140(2) Uani 0.541(5) 1 d D U P A 1
H68A H 0.938759 0.688576 0.975255 0.169 Uiso 0.541(5) 1 calc R U P A 1
H68B H 0.930747 0.644462 1.015887 0.169 Uiso 0.541(5) 1 calc R U P A 1
C69 C 1.0864(7) 0.6252(7) 0.9881(4) 0.146(2) Uani 0.541(5) 1 d D U P A 1
H69A H 1.128147 0.671458 0.982425 0.175 Uiso 0.541(5) 1 calc R U P A 1
H69B H 1.113024 0.606238 1.013780 0.175 Uiso 0.541(5) 1 calc R U P A 1
O10 O 0.9912(5) 0.5386(4) 0.9412(2) 0.1483(19) Uani 0.541(5) 1 d D U P A 1
C70 C 1.1073(6) 0.5666(7) 0.9563(4) 0.150(2) Uani 0.541(5) 1 d D U P A 1
H70A H 1.151963 0.524670 0.967203 0.180 Uiso 0.541(5) 1 calc R U P A 1
H70B H 1.149563 0.589019 0.934776 0.180 Uiso 0.541(5) 1 calc R U P A 1
C67 C 0.9001(6) 0.5708(6) 0.9661(4) 0.156(2) Uani 0.541(5) 1 d D U P A 1
H67A H 0.873824 0.533256 0.984908 0.187 Uiso 0.541(5) 1 calc R U P A 1
H67B H 0.835011 0.587130 0.949715 0.187 Uiso 0.541(5) 1 calc R U P A 1
C67' C 0.9227(8) 0.6165(9) 0.9943(4) 0.152(2) Uani 0.459(5) 1 d D U P A 2
H67C H 0.854590 0.647027 0.998416 0.182 Uiso 0.459(5) 1 calc R U P A 2
H67D H 0.917689 0.569842 1.009373 0.182 Uiso 0.459(5) 1 calc R U P A 2
C69' C 1.0671(9) 0.5882(9) 0.9459(4) 0.147(2) Uani 0.459(5) 1 d D U P A 2
H69C H 1.097317 0.618611 0.924567 0.176 Uiso 0.459(5) 1 calc R U P A 2
H69D H 1.082111 0.535277 0.940154 0.176 Uiso 0.459(5) 1 calc R U P A 2
O10' O 1.0371(8) 0.6621(5) 1.0048(3) 0.167(2) Uani 0.459(5) 1 d D U P A 2
C70' C 1.1286(7) 0.6105(9) 0.9859(4) 0.149(2) Uani 0.459(5) 1 d D U P A 2
H70C H 1.144993 0.566300 1.002192 0.179 Uiso 0.459(5) 1 calc R U P A 2
H70D H 1.199394 0.637973 0.981446 0.179 Uiso 0.459(5) 1 calc R U P A 2
C68' C 0.9418(8) 0.6006(8) 0.9483(3) 0.140(2) Uani 0.459(5) 1 d D U P A 2
H68C H 0.899510 0.555938 0.939528 0.168 Uiso 0.459(5) 1 calc R U P A 2
H68D H 0.917597 0.643646 0.932260 0.168 Uiso 0.459(5) 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 O2 2.0435(13) . ?
Sc1 O1 2.0184(13) . ?
Sc1 N2 2.2260(16) . ?
Sc1 N1 2.2757(16) . ?
Sc1 C27 2.6369(19) . ?
Sc1 C38 2.5495(19) . ?
Sc1 C35 2.5923(19) . ?
Sc1 C37 2.577(2) . ?
Sc1 C36 2.604(2) . ?
Sc1 C39 2.5558(19) . ?
K1 O7 2.8159(15) . ?
K1 O8 2.8166(15) . ?
K1 O5 2.8607(16) . ?
K1 O3 2.8051(16) . ?
K1 O6 2.8093(18) . ?
K1 O4 2.8646(17) . ?
K1 N3 3.013(2) . ?
K1 N4 3.040(2) . ?
O2 C2 1.394(2) . ?
O1 C1 1.394(2) . ?
O7 C59 1.428(3) . ?
O7 C58 1.430(3) . ?
O8 C60 1.420(3) . ?
O8 C61 1.414(3) . ?
N2 C27 1.338(3) . ?
N2 C32 1.472(3) . ?
N1 C27 1.333(3) . ?
N1 C29 1.463(3) . ?
O5 C53 1.412(3) . ?
O5 C52 1.428(3) . ?
O3 C47 1.429(3) . ?
O3 C46 1.424(3) . ?
O6 C54 1.430(3) . ?
O6 C55 1.411(4) . ?
O4 C49 1.428(4) . ?
O4 C48 1.423(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(3) . ?
C4 C3 1.396(3) . ?
C15 C2 1.563(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.393(3) . ?
C2 C21 1.563(3) . ?
C2 C1 1.642(3) . ?
C21 C26 1.399(3) . ?
C21 C22 1.394(3) . ?
C27 C28 1.509(3) . ?
C9 C1 1.540(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.391(3) . ?
N3 C57 1.475(3) . ?
N3 C51 1.464(3) . ?
N3 C45 1.477(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(3) . ?
C1 C3 1.562(2) . ?
C38 C37 1.422(3) . ?
C38 C39 1.420(3) . ?
C38 C43 1.505(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C3 C8 1.400(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(3) . ?
C18 C19 1.373(3) . ?
C35 C36 1.415(3) . ?
C35 C39 1.420(3) . ?
C35 C40 1.500(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.394(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C37 C36 1.414(3) . ?
C37 C42 1.503(3) . ?
C17 H17 0.9300 . ?
C36 C41 1.508(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(3) . ?
C39 C44 1.509(3) . ?
N4 C50 1.471(4) . ?
N4 C56 1.470(4) . ?
N4 C62 1.473(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.392(3) . ?
C32 H32 0.9800 . ?
C32 C34 1.530(3) . ?
C32 C33 1.517(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.487(3) . ?
C19 H19 0.9300 . ?
C29 H29 0.9800 . ?
C29 C30 1.521(3) . ?
C29 C31 1.535(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.375(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.374(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.384(3) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.510(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.475(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.479(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.498(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.496(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.494(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.502(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.491(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
O9 C66 1.413(5) . ?
O9 C63 1.371(5) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.430(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.398(7) . ?
C64 C65 1.512(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.533(8) . ?
C68 C67 1.597(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.513(8) . ?
O10 C70 1.515(7) . ?
O10 C67 1.481(7) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C67' O10' 1.587(8) . ?
C67' C68' 1.594(9) . ?
C69' H69C 0.9700 . ?
C69' H69D 0.9700 . ?
C69' C70' 1.559(9) . ?
C69' C68' 1.478(8) . ?
O10' C70' 1.547(8) . ?
C70' H70C 0.9700 . ?
C70' H70D 0.9700 . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?

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
O2 Sc1 N2 116.98(6) . . ?
O2 Sc1 N1 85.82(6) . . ?
O2 Sc1 C27 97.56(6) . . ?
O2 Sc1 C38 108.23(6) . . ?
O2 Sc1 C35 130.05(6) . . ?
O2 Sc1 C37 136.71(6) . . ?
O2 Sc1 C36 157.74(6) . . ?
O2 Sc1 C39 105.10(6) . . ?
O1 Sc1 O2 76.58(5) . . ?
O1 Sc1 N2 95.26(6) . . ?
O1 Sc1 N1 138.32(6) . . ?
O1 Sc1 C27 114.88(6) . . ?
O1 Sc1 C38 88.03(6) . . ?
O1 Sc1 C35 136.01(6) . . ?
O1 Sc1 C37 83.57(6) . . ?
O1 Sc1 C36 110.66(6) . . ?
O1 Sc1 C39 119.08(6) . . ?
N2 Sc1 N1 59.75(6) . . ?
N2 Sc1 C27 30.48(6) . . ?
N2 Sc1 C38 134.19(7) . . ?
N2 Sc1 C35 98.92(6) . . ?
N2 Sc1 C37 102.69(7) . . ?
N2 Sc1 C36 83.98(6) . . ?
N2 Sc1 C39 130.90(6) . . ?
N1 Sc1 C27 30.36(6) . . ?
N1 Sc1 C38 133.58(6) . . ?
N1 Sc1 C35 83.65(6) . . ?
N1 Sc1 C37 131.47(7) . . ?
N1 Sc1 C36 99.90(7) . . ?
N1 Sc1 C39 101.81(6) . . ?
C38 Sc1 C27 149.11(6) . . ?
C38 Sc1 C35 53.04(7) . . ?
C38 Sc1 C37 32.20(7) . . ?
C38 Sc1 C36 52.75(7) . . ?
C38 Sc1 C39 32.30(7) . . ?
C35 Sc1 C27 97.27(6) . . ?
C35 Sc1 C36 31.61(7) . . ?
C37 Sc1 C27 125.72(7) . . ?
C37 Sc1 C35 52.76(7) . . ?
C37 Sc1 C36 31.67(7) . . ?
C36 Sc1 C27 98.03(7) . . ?
C39 Sc1 C27 124.77(6) . . ?
C39 Sc1 C35 32.02(7) . . ?
C39 Sc1 C37 53.24(7) . . ?
C39 Sc1 C36 52.73(7) . . ?
O7 K1 O8 60.38(5) . . ?
O7 K1 O5 99.58(5) . . ?
O7 K1 O4 118.45(5) . . ?
O7 K1 N3 61.22(5) . . ?
O7 K1 N4 119.39(6) . . ?
O8 K1 O5 124.86(5) . . ?
O8 K1 O4 93.25(5) . . ?
O8 K1 N3 121.21(5) . . ?
O8 K1 N4 59.36(5) . . ?
O5 K1 O4 136.77(5) . . ?
O5 K1 N3 60.16(5) . . ?
O5 K1 N4 119.21(6) . . ?
O3 K1 O7 95.57(5) . . ?
O3 K1 O8 131.51(5) . . ?
O3 K1 O5 98.79(5) . . ?
O3 K1 O6 123.14(6) . . ?
O3 K1 O4 60.04(5) . . ?
O3 K1 N3 60.53(6) . . ?
O3 K1 N4 119.52(6) . . ?
O6 K1 O7 136.87(5) . . ?
O6 K1 O8 98.80(6) . . ?
O6 K1 O5 59.62(5) . . ?
O6 K1 O4 98.68(6) . . ?
O6 K1 N3 119.29(6) . . ?
O6 K1 N4 60.04(6) . . ?
O4 K1 N3 120.10(6) . . ?
O4 K1 N4 60.06(6) . . ?
N3 K1 N4 179.29(7) . . ?
C2 O2 Sc1 120.10(11) . . ?
C1 O1 Sc1 118.21(11) . . ?
C59 O7 K1 113.89(12) . . ?
C59 O7 C58 111.70(17) . . ?
C58 O7 K1 113.33(13) . . ?
C60 O8 K1 113.89(12) . . ?
C61 O8 K1 120.94(14) . . ?
C61 O8 C60 112.5(2) . . ?
C27 N2 Sc1 91.99(12) . . ?
C27 N2 C32 121.95(16) . . ?
C32 N2 Sc1 139.17(13) . . ?
C27 N1 Sc1 89.98(12) . . ?
C27 N1 C29 121.20(17) . . ?
C29 N1 Sc1 141.36(14) . . ?
C53 O5 K1 113.70(15) . . ?
C53 O5 C52 110.9(2) . . ?
C52 O5 K1 115.28(14) . . ?
C47 O3 K1 115.74(15) . . ?
C46 O3 K1 118.15(14) . . ?
C46 O3 C47 111.6(2) . . ?
C54 O6 K1 116.34(15) . . ?
C55 O6 K1 117.72(18) . . ?
C55 O6 C54 112.2(2) . . ?
C49 O4 K1 115.70(16) . . ?
C48 O4 K1 112.95(16) . . ?
C48 O4 C49 112.0(2) . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.51(19) . . ?
C3 C4 H4 119.2 . . ?
C16 C15 C2 119.46(17) . . ?
C20 C15 C2 123.01(17) . . ?
C20 C15 C16 117.17(18) . . ?
O2 C2 C15 110.13(14) . . ?
O2 C2 C21 108.67(14) . . ?
O2 C2 C1 103.71(14) . . ?
C15 C2 C1 115.75(14) . . ?
C21 C2 C15 102.23(14) . . ?
C21 C2 C1 116.30(14) . . ?
C26 C21 C2 115.25(17) . . ?
C22 C21 C2 127.68(17) . . ?
C22 C21 C26 116.61(18) . . ?
N2 C27 Sc1 57.53(10) . . ?
N2 C27 C28 123.03(18) . . ?
N1 C27 Sc1 59.66(10) . . ?
N1 C27 N2 114.19(17) . . ?
N1 C27 C28 122.76(18) . . ?
C28 C27 Sc1 162.04(14) . . ?
C10 C9 C1 122.82(17) . . ?
C14 C9 C1 119.39(17) . . ?
C14 C9 C10 117.74(18) . . ?
C57 N3 K1 108.07(13) . . ?
C57 N3 C45 110.3(2) . . ?
C51 N3 K1 109.72(15) . . ?
C51 N3 C57 109.9(2) . . ?
C51 N3 C45 110.2(2) . . ?
C45 N3 K1 108.61(15) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 C21 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
O1 C1 C2 104.80(13) . . ?
O1 C1 C9 108.36(14) . . ?
O1 C1 C3 107.56(14) . . ?
C9 C1 C2 115.83(15) . . ?
C9 C1 C3 108.05(14) . . ?
C3 C1 C2 111.87(14) . . ?
C37 C38 Sc1 74.95(11) . . ?
C37 C38 C43 125.1(2) . . ?
C39 C38 Sc1 74.10(11) . . ?
C39 C38 C37 108.05(18) . . ?
C39 C38 C43 126.6(2) . . ?
C43 C38 Sc1 121.65(13) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C3 C1 123.68(16) . . ?
C4 C3 C8 116.46(17) . . ?
C8 C3 C1 119.54(17) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C36 C35 Sc1 74.65(11) . . ?
C36 C35 C39 107.84(19) . . ?
C36 C35 C40 125.1(2) . . ?
C39 C35 Sc1 72.57(11) . . ?
C39 C35 C40 126.9(2) . . ?
C40 C35 Sc1 122.40(14) . . ?
C9 C14 H14 119.6 . . ?
C9 C14 C13 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C20 H20 119.2 . . ?
C15 C20 C19 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
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 . . ?
C38 C37 Sc1 72.85(11) . . ?
C38 C37 C42 125.0(2) . . ?
C36 C37 Sc1 75.23(12) . . ?
C36 C37 C38 107.70(19) . . ?
C36 C37 C42 127.2(2) . . ?
C42 C37 Sc1 119.05(13) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C35 C36 Sc1 73.74(11) . . ?
C35 C36 C41 124.5(2) . . ?
C37 C36 Sc1 73.10(11) . . ?
C37 C36 C35 108.52(19) . . ?
C37 C36 C41 126.9(2) . . ?
C41 C36 Sc1 122.45(14) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C38 C39 Sc1 73.61(11) . . ?
C38 C39 C35 107.88(19) . . ?
C38 C39 C44 125.81(19) . . ?
C35 C39 Sc1 75.41(11) . . ?
C35 C39 C44 126.0(2) . . ?
C44 C39 Sc1 121.62(14) . . ?
C50 N4 K1 109.24(16) . . ?
C50 N4 C62 109.4(2) . . ?
C56 N4 K1 108.10(17) . . ?
C56 N4 C50 110.5(2) . . ?
C56 N4 C62 110.5(3) . . ?
C62 N4 K1 109.04(14) . . ?
C3 C8 H8 119.0 . . ?
C7 C8 C3 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
N2 C32 H32 108.3 . . ?
N2 C32 C34 113.03(17) . . ?
N2 C32 C33 109.41(16) . . ?
C34 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C33 C32 C34 109.26(18) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
O7 C59 H59A 109.9 . . ?
O7 C59 H59B 109.9 . . ?
O7 C59 C60 108.70(17) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N1 C29 H29 108.6 . . ?
N1 C29 C30 109.34(18) . . ?
N1 C29 C31 112.0(2) . . ?
C30 C29 H29 108.6 . . ?
C30 C29 C31 109.49(19) . . ?
C31 C29 H29 108.6 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 H24 120.7 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C5 C6 C7 118.85(19) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
O8 C60 C59 109.14(18) . . ?
O8 C60 H60A 109.9 . . ?
O8 C60 H60B 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C58 H58A 110.0 . . ?
O7 C58 H58B 110.0 . . ?
O7 C58 C57 108.3(2) . . ?
H58A C58 H58B 108.4 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C57 C58 113.17(19) . . ?
N3 C57 H57A 108.9 . . ?
N3 C57 H57B 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.8 . . ?
O3 C47 H47A 109.8 . . ?
O3 C47 H47B 109.8 . . ?
O3 C47 C48 109.6(2) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O6 C54 H54A 109.7 . . ?
O6 C54 H54B 109.7 . . ?
O6 C54 C53 110.0(2) . . ?
H54A C54 H54B 108.2 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
N3 C51 H51A 108.8 . . ?
N3 C51 H51B 108.8 . . ?
N3 C51 C52 113.6(2) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
N4 C50 H50A 108.7 . . ?
N4 C50 H50B 108.7 . . ?
N4 C50 C49 114.2(2) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
O5 C53 C54 109.5(2) . . ?
O5 C53 H53A 109.8 . . ?
O5 C53 H53B 109.8 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
O5 C52 C51 109.0(2) . . ?
O5 C52 H52A 109.9 . . ?
O5 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O3 C46 H46A 109.8 . . ?
O3 C46 H46B 109.8 . . ?
O3 C46 C45 109.2(2) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
O4 C49 C50 109.3(2) . . ?
O4 C49 H49A 109.8 . . ?
O4 C49 H49B 109.8 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
O4 C48 C47 110.2(2) . . ?
O4 C48 H48A 109.6 . . ?
O4 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
N3 C45 C46 114.5(2) . . ?
N3 C45 H45A 108.6 . . ?
N3 C45 H45B 108.6 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
O8 C61 H61A 109.9 . . ?
O8 C61 H61B 109.9 . . ?
O8 C61 C62 109.0(2) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
N4 C56 H56A 108.8 . . ?
N4 C56 H56B 108.8 . . ?
N4 C56 C55 113.7(2) . . ?
H56A C56 H56B 107.7 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
N4 C62 C61 113.9(3) . . ?
N4 C62 H62A 108.8 . . ?
N4 C62 H62B 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
O6 C55 C56 109.3(3) . . ?
O6 C55 H55A 109.8 . . ?
O6 C55 H55B 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C63 O9 C66 107.1(4) . . ?
O9 C66 H66A 110.1 . . ?
O9 C66 H66B 110.1 . . ?
O9 C66 C65 108.0(4) . . ?
H66A C66 H66B 108.4 . . ?
C65 C66 H66A 110.1 . . ?
C65 C66 H66B 110.1 . . ?
H64A C64 H64B 109.3 . . ?
C63 C64 H64A 111.4 . . ?
C63 C64 H64B 111.4 . . ?
C63 C64 C65 101.9(4) . . ?
C65 C64 H64A 111.4 . . ?
C65 C64 H64B 111.4 . . ?
O9 C63 C64 112.2(5) . . ?
O9 C63 H63A 109.2 . . ?
O9 C63 H63B 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C66 C65 C64 105.9(4) . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
C64 C65 H65A 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
H68A C68 H68B 108.9 . . ?
C69 C68 H68A 110.9 . . ?
C69 C68 H68B 110.9 . . ?
C69 C68 C67 104.1(5) . . ?
C67 C68 H68A 110.9 . . ?
C67 C68 H68B 110.9 . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 C68 108.2(5) . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
C67 O10 C70 109.2(5) . . ?
C69 C70 O10 107.7(5) . . ?
C69 C70 H70A 110.2 . . ?
C69 C70 H70B 110.2 . . ?
O10 C70 H70A 110.2 . . ?
O10 C70 H70B 110.2 . . ?
H70A C70 H70B 108.5 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
O10 C67 C68 106.0(5) . . ?
O10 C67 H67A 110.5 . . ?
O10 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
H67C C67' H67D 109.5 . . ?
O10' C67' H67C 111.8 . . ?
O10' C67' H67D 111.8 . . ?
O10' C67' C68' 99.8(6) . . ?
C68' C67' H67C 111.8 . . ?
C68' C67' H67D 111.8 . . ?
H69C C69' H69D 108.1 . . ?
C70' C69' H69C 109.6 . . ?
C70' C69' H69D 109.6 . . ?
C68' C69' H69C 109.6 . . ?
C68' C69' H69D 109.6 . . ?
C68' C69' C70' 110.4(6) . . ?
C70' O10' C67' 101.2(6) . . ?
C69' C70' H70C 111.5 . . ?
C69' C70' H70D 111.5 . . ?
O10' C70' C69' 101.4(6) . . ?
O10' C70' H70C 111.5 . . ?
O10' C70' H70D 111.5 . . ?
H70C C70' H70D 109.3 . . ?
C67' C68' H68C 111.0 . . ?
C67' C68' H68D 111.0 . . ?
C69' C68' C67' 103.8(5) . . ?
C69' C68' H68C 111.0 . . ?
C69' C68' H68D 111.0 . . ?
H68C C68' H68D 109.0 . . ?

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
Sc1 O2 C2 C15 -154.60(11) . . . . ?
Sc1 O2 C2 C21 94.18(15) . . . . ?
Sc1 O2 C2 C1 -30.14(16) . . . . ?
Sc1 O1 C1 C2 -39.34(16) . . . . ?
Sc1 O1 C1 C9 -163.57(11) . . . . ?
Sc1 O1 C1 C3 79.85(15) . . . . ?
Sc1 N2 C27 N1 19.58(17) . . . . ?
Sc1 N2 C27 C28 -158.62(17) . . . . ?
Sc1 N2 C32 C34 -147.88(17) . . . . ?
Sc1 N2 C32 C33 -25.9(3) . . . . ?
Sc1 N1 C27 N2 -19.13(17) . . . . ?
Sc1 N1 C27 C28 159.08(17) . . . . ?
Sc1 N1 C29 C30 19.3(3) . . . . ?
Sc1 N1 C29 C31 140.88(19) . . . . ?
Sc1 C38 C37 C36 67.76(14) . . . . ?
Sc1 C38 C37 C42 -113.85(19) . . . . ?
Sc1 C38 C39 C35 -68.23(13) . . . . ?
Sc1 C38 C39 C44 117.5(2) . . . . ?
Sc1 C35 C36 C37 -65.35(14) . . . . ?
Sc1 C35 C36 C41 118.5(2) . . . . ?
Sc1 C35 C39 C38 67.02(13) . . . . ?
Sc1 C35 C39 C44 -118.7(2) . . . . ?
Sc1 C37 C36 C35 65.77(14) . . . . ?
Sc1 C37 C36 C41 -118.2(2) . . . . ?
K1 O7 C59 C60 -49.63(19) . . . . ?
K1 O7 C58 C57 58.8(2) . . . . ?
K1 O8 C60 C59 -49.80(19) . . . . ?
K1 O8 C61 C62 46.2(3) . . . . ?
K1 O5 C53 C54 -50.5(2) . . . . ?
K1 O5 C52 C51 53.7(2) . . . . ?
K1 O3 C47 C48 -47.2(2) . . . . ?
K1 O3 C46 C45 49.9(3) . . . . ?
K1 O6 C54 C53 -44.8(3) . . . . ?
K1 O6 C55 C56 52.2(3) . . . . ?
K1 O4 C49 C50 53.7(3) . . . . ?
K1 O4 C48 C47 -49.1(3) . . . . ?
K1 N3 C57 C58 41.2(2) . . . . ?
K1 N3 C51 C52 42.8(3) . . . . ?
K1 N3 C45 C46 42.8(3) . . . . ?
K1 N4 C50 C49 41.9(3) . . . . ?
K1 N4 C56 C55 43.5(3) . . . . ?
K1 N4 C62 C61 45.2(3) . . . . ?
O2 C2 C21 C26 29.3(2) . . . . ?
O2 C2 C21 C22 -158.86(19) . . . . ?
O2 C2 C1 O1 41.39(16) . . . . ?
O2 C2 C1 C9 160.72(14) . . . . ?
O2 C2 C1 C3 -74.86(17) . . . . ?
O1 C1 C3 C4 -90.1(2) . . . . ?
O1 C1 C3 C8 83.2(2) . . . . ?
O7 C59 C60 O8 67.0(2) . . . . ?
O7 C58 C57 N3 -69.5(3) . . . . ?
O8 C61 C62 N4 -61.8(4) . . . . ?
O3 C47 C48 O4 64.9(3) . . . . ?
O3 C46 C45 N3 -63.4(3) . . . . ?
O6 C54 C53 O5 63.8(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C3 C8 C7 -2.6(3) . . . . ?
C15 C2 C21 C26 -87.17(19) . . . . ?
C15 C2 C21 C22 84.7(2) . . . . ?
C15 C2 C1 O1 162.13(14) . . . . ?
C15 C2 C1 C9 -78.55(19) . . . . ?
C15 C2 C1 C3 45.9(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C20 C19 C18 -0.9(3) . . . . ?
C2 C15 C16 C17 -175.83(18) . . . . ?
C2 C15 C20 C19 175.57(18) . . . . ?
C2 C21 C26 C25 173.93(19) . . . . ?
C2 C21 C22 C23 -174.5(2) . . . . ?
C2 C1 C3 C4 24.5(2) . . . . ?
C2 C1 C3 C8 -162.23(16) . . . . ?
C21 C2 C1 O1 -77.82(18) . . . . ?
C21 C2 C1 C9 41.5(2) . . . . ?
C21 C2 C1 C3 165.92(15) . . . . ?
C21 C26 C25 C24 1.2(4) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
C27 N2 C32 C34 70.5(2) . . . . ?
C27 N2 C32 C33 -167.56(18) . . . . ?
C27 N1 C29 C30 158.51(19) . . . . ?
C27 N1 C29 C31 -79.9(2) . . . . ?
C9 C1 C3 C4 153.17(17) . . . . ?
C9 C1 C3 C8 -33.6(2) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C9 C14 C13 C12 0.9(3) . . . . ?
N3 C51 C52 O5 -66.6(3) . . . . ?
C26 C21 C22 C23 -2.7(3) . . . . ?
C26 C25 C24 C23 -1.9(4) . . . . ?
C16 C15 C2 O2 -0.4(2) . . . . ?
C16 C15 C2 C21 114.98(18) . . . . ?
C16 C15 C2 C1 -117.58(19) . . . . ?
C16 C15 C20 C19 2.4(3) . . . . ?
C1 C2 C21 C26 145.75(17) . . . . ?
C1 C2 C21 C22 -42.4(3) . . . . ?
C1 C9 C10 C11 179.42(18) . . . . ?
C1 C9 C14 C13 -179.62(18) . . . . ?
C1 C3 C8 C7 -176.30(19) . . . . ?
C38 C37 C36 Sc1 -66.15(13) . . . . ?
C38 C37 C36 C35 -0.4(2) . . . . ?
C38 C37 C36 C41 175.61(19) . . . . ?
C10 C9 C1 O1 -163.77(17) . . . . ?
C10 C9 C1 C2 78.9(2) . . . . ?
C10 C9 C1 C3 -47.5(2) . . . . ?
C10 C9 C14 C13 -2.1(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C5 C4 C3 C1 176.90(17) . . . . ?
C5 C4 C3 C8 3.4(3) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C3 C8 C7 C6 0.1(3) . . . . ?
C14 C9 C1 O1 13.6(2) . . . . ?
C14 C9 C1 C2 -103.8(2) . . . . ?
C14 C9 C1 C3 129.85(18) . . . . ?
C14 C9 C10 C11 2.0(3) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C20 C15 C2 O2 -173.37(16) . . . . ?
C20 C15 C2 C21 -58.0(2) . . . . ?
C20 C15 C2 C1 69.4(2) . . . . ?
C20 C15 C16 C17 -2.4(3) . . . . ?
C37 C38 C39 Sc1 67.86(13) . . . . ?
C37 C38 C39 C35 -0.4(2) . . . . ?
C37 C38 C39 C44 -174.64(19) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C36 C35 C39 Sc1 -66.89(14) . . . . ?
C36 C35 C39 C38 0.1(2) . . . . ?
C36 C35 C39 C44 174.39(19) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C39 C38 C37 Sc1 -67.29(13) . . . . ?
C39 C38 C37 C36 0.5(2) . . . . ?
C39 C38 C37 C42 178.86(18) . . . . ?
C39 C35 C36 Sc1 65.51(13) . . . . ?
C39 C35 C36 C37 0.2(2) . . . . ?
C39 C35 C36 C41 -175.96(19) . . . . ?
N4 C50 C49 O4 -66.0(4) . . . . ?
N4 C56 C55 O6 -65.7(4) . . . . ?
C8 C7 C6 C5 1.5(3) . . . . ?
C32 N2 C27 Sc1 156.06(19) . . . . ?
C32 N2 C27 N1 175.64(17) . . . . ?
C32 N2 C27 C28 -2.6(3) . . . . ?
C59 O7 C58 C57 -170.98(19) . . . . ?
C19 C18 C17 C16 0.8(3) . . . . ?
C29 N1 C27 Sc1 -155.9(2) . . . . ?
C29 N1 C27 N2 -175.04(17) . . . . ?
C29 N1 C27 C28 3.2(3) . . . . ?
C43 C38 C37 Sc1 118.37(19) . . . . ?
C43 C38 C37 C36 -173.87(18) . . . . ?
C43 C38 C37 C42 4.5(3) . . . . ?
C43 C38 C39 Sc1 -117.9(2) . . . . ?
C43 C38 C39 C35 173.86(19) . . . . ?
C43 C38 C39 C44 -0.4(3) . . . . ?
C40 C35 C36 Sc1 -119.1(2) . . . . ?
C40 C35 C36 C37 175.56(19) . . . . ?
C40 C35 C36 C41 -0.6(3) . . . . ?
C40 C35 C39 Sc1 117.8(2) . . . . ?
C40 C35 C39 C38 -175.2(2) . . . . ?
C40 C35 C39 C44 -0.9(3) . . . . ?
C60 O8 C61 C62 -174.4(2) . . . . ?
C58 O7 C59 C60 -179.60(18) . . . . ?
C42 C37 C36 Sc1 115.5(2) . . . . ?
C42 C37 C36 C35 -178.74(19) . . . . ?
C42 C37 C36 C41 -2.7(3) . . . . ?
C57 N3 C51 C52 161.5(2) . . . . ?
C57 N3 C45 C46 -75.4(3) . . . . ?
C47 O3 C46 C45 -172.2(2) . . . . ?
C54 O6 C55 C56 -168.7(2) . . . . ?
C51 N3 C57 C58 -78.5(3) . . . . ?
C51 N3 C45 C46 163.1(2) . . . . ?
C50 N4 C56 C55 163.0(3) . . . . ?
C50 N4 C62 C61 -74.2(3) . . . . ?
C53 O5 C52 C51 -175.3(2) . . . . ?
C52 O5 C53 C54 177.6(2) . . . . ?
C46 O3 C47 C48 173.8(2) . . . . ?
C49 O4 C48 C47 178.1(3) . . . . ?
C48 O4 C49 C50 -175.0(3) . . . . ?
C45 N3 C57 C58 159.8(2) . . . . ?
C45 N3 C51 C52 -76.8(3) . . . . ?
C61 O8 C60 C59 167.8(2) . . . . ?
C56 N4 C50 C49 -76.9(3) . . . . ?
C56 N4 C62 C61 163.9(3) . . . . ?
C62 N4 C50 C49 161.2(3) . . . . ?
C62 N4 C56 C55 -75.8(3) . . . . ?
C55 O6 C54 C53 175.4(2) . . . . ?
O9 C66 C65 C64 -10.5(6) . . . . ?
C66 O9 C63 C64 17.1(7) . . . . ?
C63 O9 C66 C65 -3.0(6) . . . . ?
C63 C64 C65 C66 19.4(7) . . . . ?
C65 C64 C63 O9 -22.6(7) . . . . ?
C68 C69 C70 O10 -7.5(16) . . . . ?
C69 C68 C67 O10 -22.1(14) . . . . ?
C70 O10 C67 C68 18.2(14) . . . . ?
C67 C68 C69 C70 17.9(16) . . . . ?
C67 O10 C70 C69 -7.1(15) . . . . ?
C67' O10' C70' C69' 41.2(13) . . . . ?
O10' C67' C68' C69' 35.6(13) . . . . ?
C70' C69' C68' C67' -10.6(17) . . . . ?
C68' C67' O10' C70' -47.8(11) . . . . ?
C68' C69' C70' O10' -19.5(17) . . . . ?

_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.809
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19
_database_code_depnum_ccdc_archive 'CCDC 2210620'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_19                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Some reflections below Theta(min) are ignored because they are affected by beamstop.
;
# Added during the CSD deposition process: Saturday 01 October 2022 10:52 AM
# end Validation Reply Form

_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H68 Lu N4, C18 H36 K N2 O6'
_chemical_formula_sum            'C62 H104 K Lu N6 O6'
_chemical_formula_weight         1243.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu 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'
Lu Lu -0.4720 5.8584 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4795(4)
_cell_length_b                   18.4821(4)
_cell_length_c                   23.1071(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.350(2)
_cell_angle_gamma                90
_cell_volume                     7163.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28429
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.1870
_cell_measurement_theta_min      2.5330
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85764
_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    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78347
_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         27.483
_diffrn_reflns_theta_min         2.429
_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      4.00  29.00   0.50    0.71    --   -6.00 -77.00  90.00   50
  2  ω     42.00  76.00   0.50    0.71    --   -6.00  37.00 -30.00   68
  3  ω     26.00  52.00   0.50    0.71    --   -6.00  77.00 -90.00   52
  4  ω    -92.00  23.00   0.50    0.71    --   -6.00 -57.00-120.00  230
  5  ω    -73.00 -32.00   0.50    0.71    --    6.10 -57.00  90.00   82
  6  ω    -32.00  35.00   0.50    0.71    --    6.10 -37.00 -30.00  134
  7  ω     31.00  70.00   0.50    0.71    --    6.10  37.00  90.00   78
;
_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      -0.0173374000
_diffrn_orient_matrix_UB_12      -0.0324198000
_diffrn_orient_matrix_UB_13      -0.0143157000
_diffrn_orient_matrix_UB_21      -0.0372166000
_diffrn_orient_matrix_UB_22      0.0178159000
_diffrn_orient_matrix_UB_23      -0.0107628000
_diffrn_orient_matrix_UB_31      0.0101342000
_diffrn_orient_matrix_UB_32      0.0102422000
_diffrn_orient_matrix_UB_33      -0.0264955000
_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                14009
_reflns_number_total             16327
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         16327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+2.1802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          SQUEEZE
_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:
 C21(H21), C12(H12), C32(H32), C24(H24), C29(H29), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C45(H45A,H45B), C62(H62A,H62B), C57(H57A,H57B), C58(H58A,
 H58B), C54(H54A,H54B), C53(H53A,H53B), C52(H52A,H52B), C49(H49A,H49B),
 C60(H60A,H60B), C59(H59A,H59B), C46(H46A,H46B), C50(H50A,H50B), C47(H47A,H47B),
  C48(H48A,H48B), C61(H61A,H61B), C55(H55A,H55B), C56(H56A,H56B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C6(H6), C5(H5), C18(H18), C7(H7)
2.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C40(H40A,H40B,
 H40C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C),
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C41(H41A,H41B,H41C), C11(H11A,H11B,
 H11C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C)
;
_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
Lu1 Lu 0.76371(2) 0.64251(2) 0.79630(2) 0.02093(3) Uani 1 1 d . . . . .
K2 K 1.21381(2) 0.63102(2) 0.53967(2) 0.03152(9) Uani 1 1 d . . . . .
N2 N 0.87516(8) 0.71261(8) 0.81029(6) 0.0254(3) Uani 1 1 d . . . . .
O3 O 1.05774(8) 0.59557(9) 0.46742(7) 0.0443(4) Uani 1 1 d . . . . .
O5 O 1.18196(9) 0.77210(8) 0.57287(7) 0.0446(4) Uani 1 1 d . . . . .
N5 N 1.07284(10) 0.65752(10) 0.58723(8) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.71539(8) 0.75329(8) 0.81181(7) 0.0260(3) Uani 1 1 d . . . . .
O6 O 1.32720(9) 0.74343(8) 0.54511(7) 0.0427(3) Uani 1 1 d . . . . .
O1 O 1.20731(9) 0.56360(8) 0.64836(7) 0.0450(4) Uani 1 1 d . . . . .
O2 O 1.32485(9) 0.52278(9) 0.59267(8) 0.0495(4) Uani 1 1 d . . . . .
N4 N 0.66212(10) 0.59185(9) 0.84280(8) 0.0367(4) Uani 1 1 d . . . . .
N3 N 0.79366(10) 0.58778(9) 0.88804(7) 0.0343(4) Uani 1 1 d . . . . .
O4 O 1.18981(9) 0.59454(9) 0.41820(7) 0.0495(4) Uani 1 1 d . . . . .
C39 C 0.73859(11) 0.51196(10) 0.74246(8) 0.0303(4) Uani 1 1 d . . . . .
C38 C 0.81861(11) 0.52910(10) 0.74654(9) 0.0322(4) Uani 1 1 d . . . . .
C35 C 0.68939(11) 0.56093(11) 0.70134(8) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.78421(11) 0.78849(10) 0.84583(8) 0.0281(4) Uani 1 1 d . . . . .
N6 N 1.35610(11) 0.60532(11) 0.49168(9) 0.0488(5) Uani 1 1 d . . . . .
C15 C 0.94528(10) 0.73007(10) 0.79317(8) 0.0284(4) Uani 1 1 d . . . . .
C16 C 1.01883(11) 0.69453(11) 0.81931(9) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.85798(11) 0.77073(10) 0.84432(8) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.86781(12) 0.82539(11) 0.71794(9) 0.0347(4) Uani 1 1 d . . . . .
H21 H 0.822780 0.799541 0.725748 0.042 Uiso 1 1 calc R U . . .
C3 C 0.64386(11) 0.78316(10) 0.81748(9) 0.0314(4) Uani 1 1 d . . . . .
C20 C 0.94416(11) 0.78643(10) 0.75125(9) 0.0317(4) Uani 1 1 d . . . . .
C27 C 0.71959(14) 0.57456(11) 0.89134(10) 0.0401(5) Uani 1 1 d . . . . .
C37 C 0.81893(12) 0.58803(11) 0.70727(9) 0.0356(4) Uani 1 1 d . . . . .
C36 C 0.73883(13) 0.60846(11) 0.68021(8) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.59721(13) 0.78859(13) 0.70392(10) 0.0473(6) Uani 1 1 d . . . . .
H12 H 0.629636 0.744687 0.707351 0.057 Uiso 1 1 calc R U . . .
C44 C 0.71347(14) 0.44799(11) 0.77278(11) 0.0455(5) Uani 1 1 d . . . . .
H44A H 0.721741 0.458406 0.814793 0.068 Uiso 1 1 calc R U . . .
H44B H 0.744587 0.406530 0.768607 0.068 Uiso 1 1 calc R U . . .
H44C H 0.658033 0.438123 0.754311 0.068 Uiso 1 1 calc R U . . .
C42 C 0.88938(16) 0.61511(14) 0.68876(12) 0.0556(7) Uani 1 1 d . . . . .
H42A H 0.886452 0.666812 0.684808 0.083 Uiso 1 1 calc R U . . .
H42B H 0.889237 0.593893 0.650804 0.083 Uiso 1 1 calc R U . . .
H42C H 0.937578 0.601950 0.718804 0.083 Uiso 1 1 calc R U . . .
C4 C 0.62971(13) 0.79574(11) 0.87449(10) 0.0420(5) Uani 1 1 d . . . . .
C43 C 0.88954(13) 0.48692(13) 0.78276(12) 0.0512(6) Uani 1 1 d . . . . .
H43A H 0.936645 0.503496 0.773272 0.077 Uiso 1 1 calc R U . . .
H43B H 0.881682 0.436438 0.773155 0.077 Uiso 1 1 calc R U . . .
H43C H 0.895566 0.493910 0.824980 0.077 Uiso 1 1 calc R U . . .
C40 C 0.60022(13) 0.55695(14) 0.67509(11) 0.0532(6) Uani 1 1 d . . . . .
H40A H 0.578133 0.526131 0.699733 0.080 Uiso 1 1 calc R U . . .
H40B H 0.587849 0.537615 0.634954 0.080 Uiso 1 1 calc R U . . .
H40C H 0.577876 0.604566 0.673852 0.080 Uiso 1 1 calc R U . . .
C22 C 0.86784(14) 0.90288(11) 0.74128(11) 0.0460(5) Uani 1 1 d . . . . .
H22A H 0.871711 0.901872 0.783543 0.069 Uiso 1 1 calc R U . . .
H22B H 0.819307 0.926633 0.719813 0.069 Uiso 1 1 calc R U . . .
H22C H 0.912534 0.928745 0.735116 0.069 Uiso 1 1 calc R U . . .
C51 C 1.00379(13) 0.61769(15) 0.54972(11) 0.0534(6) Uani 1 1 d . . . . .
H51A H 0.956170 0.634242 0.559381 0.064 Uiso 1 1 calc R U . . .
H51B H 1.010438 0.566700 0.559848 0.064 Uiso 1 1 calc R U . . .
C45 C 1.09228(15) 0.63208(14) 0.65018(11) 0.0500(6) Uani 1 1 d . . . . .
H45A H 1.043547 0.629770 0.662331 0.060 Uiso 1 1 calc R U . . .
H45B H 1.127151 0.667148 0.675911 0.060 Uiso 1 1 calc R U . . .
C32 C 0.57836(14) 0.58028(13) 0.84121(13) 0.0541(6) Uani 1 1 d . . . . .
H32 H 0.573280 0.591113 0.881479 0.065 Uiso 1 1 calc R U . . .
C24 C 1.02444(13) 0.63489(11) 0.86524(11) 0.0429(5) Uani 1 1 d . . . . .
H24 H 0.971457 0.612905 0.857196 0.051 Uiso 1 1 calc R U . . .
C23 C 0.85513(16) 0.82753(14) 0.64953(10) 0.0518(6) Uani 1 1 d . . . . .
H23A H 0.893839 0.859113 0.640501 0.078 Uiso 1 1 calc R U . . .
H23B H 0.802492 0.845117 0.630050 0.078 Uiso 1 1 calc R U . . .
H23C H 0.861111 0.779689 0.635205 0.078 Uiso 1 1 calc R U . . .
C29 C 0.86620(15) 0.57799(14) 0.93787(10) 0.0508(6) Uani 1 1 d . . . . .
H29 H 0.909725 0.590161 0.920573 0.061 Uiso 1 1 calc R U . . .
C19 C 1.01519(14) 0.80744(12) 0.73950(11) 0.0453(5) Uani 1 1 d . . . . .
H19 H 1.014134 0.844827 0.712354 0.054 Uiso 1 1 calc R U . . .
C8 C 0.58320(12) 0.80144(11) 0.76440(10) 0.0400(5) Uani 1 1 d . . . . .
C62 C 1.41277(14) 0.66515(15) 0.50993(13) 0.0572(7) Uani 1 1 d . . . . .
H62A H 1.449768 0.663979 0.485557 0.069 Uiso 1 1 calc R U . . .
H62B H 1.443281 0.658144 0.551648 0.069 Uiso 1 1 calc R U . . .
C57 C 1.05665(15) 0.73592(13) 0.58525(12) 0.0529(6) Uani 1 1 d . . . . .
H57A H 1.019333 0.745837 0.608374 0.063 Uiso 1 1 calc R U . . .
H57B H 1.031321 0.749833 0.543793 0.063 Uiso 1 1 calc R U . . .
C58 C 1.12943(16) 0.78159(13) 0.60933(12) 0.0563(6) Uani 1 1 d . . . . .
H58A H 1.114271 0.832093 0.609194 0.068 Uiso 1 1 calc R U . . .
H58B H 1.156059 0.767706 0.650573 0.068 Uiso 1 1 calc R U . . .
C54 C 1.11408(15) 0.56319(15) 0.38937(11) 0.0563(6) Uani 1 1 d . . . . .
H54A H 1.112903 0.513429 0.402434 0.068 Uiso 1 1 calc R U . . .
H54B H 1.105280 0.563317 0.346008 0.068 Uiso 1 1 calc R U . . .
C33 C 0.55089(16) 0.50193(14) 0.82610(15) 0.0681(8) Uani 1 1 d . . . . .
H33A H 0.549520 0.491492 0.785125 0.102 Uiso 1 1 calc R U . . .
H33B H 0.498565 0.495724 0.831049 0.102 Uiso 1 1 calc R U . . .
H33C H 0.587398 0.469569 0.852684 0.102 Uiso 1 1 calc R U . . .
C28 C 0.70290(18) 0.54069(15) 0.94690(12) 0.0635(7) Uani 1 1 d . . . . .
H28A H 0.743196 0.555642 0.982449 0.095 Uiso 1 1 calc R U . . .
H28B H 0.703448 0.488922 0.943613 0.095 Uiso 1 1 calc R U . . .
H28C H 0.651578 0.556223 0.949523 0.095 Uiso 1 1 calc R U . . .
C17 C 1.08766(12) 0.71797(14) 0.80557(12) 0.0507(6) Uani 1 1 d . . . . .
H17 H 1.135673 0.694566 0.823185 0.061 Uiso 1 1 calc R U . . .
C9 C 0.68624(16) 0.77096(13) 0.93358(10) 0.0507(6) Uani 1 1 d . . . . .
H9 H 0.727048 0.740482 0.924187 0.061 Uiso 1 1 calc R U . . .
C6 C 0.50058(16) 0.84808(14) 0.82447(16) 0.0650(8) Uani 1 1 d . . . . .
H6 H 0.454048 0.870726 0.826850 0.078 Uiso 1 1 calc R U . . .
C5 C 0.55824(16) 0.82899(14) 0.87577(14) 0.0594(7) Uani 1 1 d . . . . .
H5 H 0.549612 0.838488 0.912960 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8750(2) 0.63155(19) 0.98940(13) 0.0833(10) Uani 1 1 d . . . . .
H30A H 0.867739 0.679878 0.973568 0.125 Uiso 1 1 calc R U . . .
H30B H 0.927201 0.627060 1.017136 0.125 Uiso 1 1 calc R U . . .
H30C H 0.835511 0.621484 1.009995 0.125 Uiso 1 1 calc R U . . .
C53 C 1.05039(14) 0.60517(14) 0.40493(10) 0.0509(6) Uani 1 1 d . . . . .
H53A H 1.055352 0.656046 0.396312 0.061 Uiso 1 1 calc R U . . .
H53B H 0.998503 0.588488 0.381008 0.061 Uiso 1 1 calc R U . . .
C34 C 0.52460(15) 0.63194(14) 0.79732(17) 0.0706(9) Uani 1 1 d . . . . .
H34A H 0.531931 0.680072 0.813573 0.106 Uiso 1 1 calc R U . . .
H34B H 0.470028 0.617650 0.790852 0.106 Uiso 1 1 calc R U . . .
H34C H 0.537692 0.630906 0.759674 0.106 Uiso 1 1 calc R U . . .
C31 C 0.8826(2) 0.49906(18) 0.95908(17) 0.0958(12) Uani 1 1 d . . . . .
H31A H 0.846473 0.485199 0.981631 0.144 Uiso 1 1 calc R U . . .
H31B H 0.936475 0.494789 0.984185 0.144 Uiso 1 1 calc R U . . .
H31C H 0.875132 0.467974 0.924645 0.144 Uiso 1 1 calc R U . . .
C52 C 0.99183(13) 0.62620(15) 0.48315(12) 0.0537(6) Uani 1 1 d . . . . .
H52A H 0.943045 0.602082 0.461085 0.064 Uiso 1 1 calc R U . . .
H52B H 0.987120 0.677101 0.472512 0.064 Uiso 1 1 calc R U . . .
C49 C 1.40170(14) 0.52888(16) 0.58431(15) 0.0669(8) Uani 1 1 d . . . . .
H49A H 1.432748 0.485990 0.599726 0.080 Uiso 1 1 calc R U . . .
H49B H 1.429062 0.570501 0.606240 0.080 Uiso 1 1 calc R U . . .
C26 C 1.04510(17) 0.66694(15) 0.92880(11) 0.0616(7) Uani 1 1 d . . . . .
H26A H 1.095537 0.691337 0.937308 0.092 Uiso 1 1 calc R U . . .
H26B H 1.048199 0.628829 0.957600 0.092 Uiso 1 1 calc R U . . .
H26C H 1.004525 0.700782 0.931398 0.092 Uiso 1 1 calc R U . . .
C18 C 1.08655(14) 0.77422(14) 0.76706(12) 0.0541(6) Uani 1 1 d . . . . .
H18 H 1.133423 0.789876 0.759566 0.065 Uiso 1 1 calc R U . . .
C25 C 1.08303(15) 0.57447(14) 0.86182(15) 0.0684(8) Uani 1 1 d . . . . .
H25A H 1.072257 0.557987 0.820908 0.103 Uiso 1 1 calc R U . . .
H25B H 1.076963 0.534933 0.887111 0.103 Uiso 1 1 calc R U . . .
H25C H 1.136580 0.592624 0.875292 0.103 Uiso 1 1 calc R U . . .
C60 C 1.29638(15) 0.81394(12) 0.54663(13) 0.0557(6) Uani 1 1 d . . . . .
H60A H 1.261390 0.826370 0.507266 0.067 Uiso 1 1 calc R U . . .
H60B H 1.339708 0.848682 0.556778 0.067 Uiso 1 1 calc R U . . .
C59 C 1.25134(16) 0.81671(13) 0.59243(13) 0.0601(7) Uani 1 1 d . . . . .
H59A H 1.284735 0.799614 0.630969 0.072 Uiso 1 1 calc R U . . .
H59B H 1.235788 0.866178 0.597450 0.072 Uiso 1 1 calc R U . . .
C46 C 1.13175(15) 0.55963(14) 0.65999(11) 0.0533(6) Uani 1 1 d . . . . .
H46A H 1.138571 0.544151 0.701247 0.064 Uiso 1 1 calc R U . . .
H46B H 1.098482 0.524370 0.633317 0.064 Uiso 1 1 calc R U . . .
C7 C 0.51257(14) 0.83320(13) 0.76925(13) 0.0546(6) Uani 1 1 d . . . . .
H7 H 0.472707 0.844560 0.734297 0.066 Uiso 1 1 calc R U . . .
C41 C 0.71108(19) 0.66299(15) 0.63017(10) 0.0602(7) Uani 1 1 d . . . . .
H41A H 0.654041 0.666850 0.619504 0.090 Uiso 1 1 calc R U . . .
H41B H 0.727092 0.647591 0.595641 0.090 Uiso 1 1 calc R U . . .
H41C H 0.734442 0.709241 0.643497 0.090 Uiso 1 1 calc R U . . .
C50 C 1.39382(16) 0.53730(15) 0.51816(15) 0.0695(8) Uani 1 1 d . . . . .
H50A H 1.446491 0.534431 0.512197 0.083 Uiso 1 1 calc R U . . .
H50B H 1.362744 0.497149 0.496639 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6434(2) 0.72510(15) 0.97080(14) 0.0729(9) Uani 1 1 d . . . . .
H11A H 0.609647 0.755738 0.986521 0.109 Uiso 1 1 calc R U . . .
H11B H 0.682267 0.702376 1.003566 0.109 Uiso 1 1 calc R U . . .
H11C H 0.611657 0.688656 0.945454 0.109 Uiso 1 1 calc R U . . .
C47 C 1.24856(16) 0.49670(14) 0.66055(13) 0.0602(7) Uani 1 1 d . . . . .
H47A H 1.219920 0.460069 0.632730 0.072 Uiso 1 1 calc R U . . .
H47B H 1.251676 0.481105 0.701234 0.072 Uiso 1 1 calc R U . . .
C14 C 0.64574(17) 0.85099(14) 0.68869(13) 0.0609(7) Uani 1 1 d . . . . .
H14A H 0.615448 0.894950 0.684711 0.091 Uiso 1 1 calc R U . . .
H14B H 0.657691 0.840819 0.651422 0.091 Uiso 1 1 calc R U . . .
H14C H 0.694535 0.856349 0.720368 0.091 Uiso 1 1 calc R U . . .
C13 C 0.52087(17) 0.77631(19) 0.65241(14) 0.0833(10) Uani 1 1 d . . . . .
H13A H 0.489821 0.738716 0.663515 0.125 Uiso 1 1 calc R U . . .
H13B H 0.534678 0.762316 0.616620 0.125 Uiso 1 1 calc R U . . .
H13C H 0.490341 0.820232 0.644876 0.125 Uiso 1 1 calc R U . . .
C48 C 1.32972(16) 0.50527(15) 0.65397(12) 0.0617(7) Uani 1 1 d . . . . .
H48A H 1.357485 0.543504 0.680400 0.074 Uiso 1 1 calc R U . . .
H48B H 1.359473 0.460712 0.665351 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7291(2) 0.83459(16) 0.97295(12) 0.0679(8) Uani 1 1 d . . . . .
H10A H 0.754059 0.864732 0.949679 0.102 Uiso 1 1 calc R U . . .
H10B H 0.768904 0.816019 1.007325 0.102 Uiso 1 1 calc R U . . .
H10C H 0.690995 0.862547 0.986293 0.102 Uiso 1 1 calc R U . . .
C61 C 1.37389(15) 0.73798(14) 0.50371(12) 0.0539(6) Uani 1 1 d . . . . .
H61A H 1.414272 0.775545 0.512000 0.065 Uiso 1 1 calc R U . . .
H61B H 1.340155 0.744429 0.462822 0.065 Uiso 1 1 calc R U . . .
C55 C 1.25236(17) 0.55738(18) 0.40224(13) 0.0724(9) Uani 1 1 d . . . . .
H55A H 1.239575 0.552584 0.358754 0.087 Uiso 1 1 calc R U . . .
H55B H 1.258958 0.509320 0.419805 0.087 Uiso 1 1 calc R U . . .
C56 C 1.32807(17) 0.60019(19) 0.42559(13) 0.0711(8) Uani 1 1 d . . . . .
H56A H 1.369553 0.577968 0.411193 0.085 Uiso 1 1 calc R U . . .
H56B H 1.319472 0.648685 0.408967 0.085 Uiso 1 1 calc R U . . .
H1 H 0.7780(12) 0.8267(13) 0.8715(10) 0.038(6) Uiso 1 1 d . . . . .
H2 H 0.9011(12) 0.7984(12) 0.8671(9) 0.035(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
Lu1 N2 2.2856(14) . ?
Lu1 N1 2.2813(14) . ?
Lu1 N4 2.5017(15) . ?
Lu1 N3 2.2728(15) . ?
Lu1 C39 2.6933(18) . ?
Lu1 C38 2.6939(18) . ?
Lu1 C35 2.6777(18) . ?
Lu1 C1 2.9133(19) . ?
Lu1 C2 2.9211(19) . ?
Lu1 C27 2.8192(19) . ?
Lu1 C37 2.7009(17) . ?
Lu1 C36 2.6689(18) . ?
K2 O3 2.8451(15) . ?
K2 O5 2.8174(15) . ?
K2 N5 3.0073(18) . ?
K2 O6 2.8497(15) . ?
K2 O1 2.8344(15) . ?
K2 O2 2.8161(15) . ?
K2 O4 2.8010(15) . ?
K2 N6 3.0321(18) . ?
N2 C15 1.427(2) . ?
N2 C2 1.412(2) . ?
O3 C53 1.424(3) . ?
O3 C52 1.420(3) . ?
O5 C58 1.421(3) . ?
O5 C59 1.430(3) . ?
N5 C51 1.470(3) . ?
N5 C45 1.475(3) . ?
N5 C57 1.475(3) . ?
N1 C1 1.398(2) . ?
N1 C3 1.406(2) . ?
O6 C60 1.414(3) . ?
O6 C61 1.425(3) . ?
O1 C46 1.422(3) . ?
O1 C47 1.419(3) . ?
O2 C49 1.414(3) . ?
O2 C48 1.432(3) . ?
N4 C27 1.317(3) . ?
N4 C32 1.470(3) . ?
N3 C27 1.341(3) . ?
N3 C29 1.464(3) . ?
O4 C54 1.427(3) . ?
O4 C55 1.425(3) . ?
C39 C38 1.411(3) . ?
C39 C35 1.415(3) . ?
C39 C44 1.502(3) . ?
C38 C37 1.419(3) . ?
C38 C43 1.504(3) . ?
C35 C36 1.412(3) . ?
C35 C40 1.507(3) . ?
C1 C2 1.341(3) . ?
C1 H1 0.95(2) . ?
N6 C62 1.465(3) . ?
N6 C50 1.471(3) . ?
N6 C56 1.470(3) . ?
C15 C16 1.418(3) . ?
C15 C20 1.419(3) . ?
C16 C24 1.514(3) . ?
C16 C17 1.397(3) . ?
C2 H2 0.94(2) . ?
C21 H21 0.9800 . ?
C21 C20 1.521(3) . ?
C21 C22 1.530(3) . ?
C21 C23 1.534(3) . ?
C3 C4 1.426(3) . ?
C3 C8 1.418(3) . ?
C20 C19 1.398(3) . ?
C27 C28 1.528(3) . ?
C37 C36 1.414(3) . ?
C37 C42 1.499(3) . ?
C36 C41 1.507(3) . ?
C12 H12 0.9800 . ?
C12 C8 1.504(3) . ?
C12 C14 1.530(4) . ?
C12 C13 1.534(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C4 C9 1.514(3) . ?
C4 C5 1.400(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.501(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.494(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.535(3) . ?
C32 C34 1.512(4) . ?
C24 H24 0.9800 . ?
C24 C26 1.530(3) . ?
C24 C25 1.532(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.523(4) . ?
C29 C31 1.540(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.375(3) . ?
C8 C7 1.400(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.496(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.497(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.482(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.365(4) . ?
C9 H9 0.9800 . ?
C9 C11 1.543(3) . ?
C9 C10 1.545(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.368(4) . ?
C6 C7 1.378(4) . ?
C5 H5 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.504(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 H18 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C59 1.487(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C7 H7 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.477(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.505(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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 Lu1 N4 146.22(5) . . ?
N2 Lu1 C39 126.50(5) . . ?
N2 Lu1 C38 96.30(5) . . ?
N2 Lu1 C35 129.25(6) . . ?
N2 Lu1 C1 54.11(5) . . ?
N2 Lu1 C2 28.25(5) . . ?
N2 Lu1 C27 123.47(6) . . ?
N2 Lu1 C37 81.14(6) . . ?
N2 Lu1 C36 99.62(6) . . ?
N1 Lu1 N2 78.90(5) . . ?
N1 Lu1 N4 85.95(5) . . ?
N1 Lu1 C39 149.00(5) . . ?
N1 Lu1 C38 163.23(6) . . ?
N1 Lu1 C35 121.23(6) . . ?
N1 Lu1 C1 28.00(5) . . ?
N1 Lu1 C2 53.59(5) . . ?
N1 Lu1 C27 94.75(6) . . ?
N1 Lu1 C37 132.98(6) . . ?
N1 Lu1 C36 114.00(6) . . ?
N4 Lu1 C39 79.63(6) . . ?
N4 Lu1 C38 105.86(6) . . ?
N4 Lu1 C35 84.37(6) . . ?
N4 Lu1 C1 101.63(5) . . ?
N4 Lu1 C2 122.22(5) . . ?
N4 Lu1 C27 27.85(6) . . ?
N4 Lu1 C37 129.54(6) . . ?
N4 Lu1 C36 114.13(6) . . ?
N3 Lu1 N2 99.03(6) . . ?
N3 Lu1 N1 104.54(6) . . ?
N3 Lu1 N4 55.79(6) . . ?
N3 Lu1 C39 89.83(6) . . ?
N3 Lu1 C38 92.04(6) . . ?
N3 Lu1 C35 116.42(6) . . ?
N3 Lu1 C1 94.31(5) . . ?
N3 Lu1 C2 92.84(6) . . ?
N3 Lu1 C27 27.99(6) . . ?
N3 Lu1 C37 120.44(6) . . ?
N3 Lu1 C36 139.64(6) . . ?
C39 Lu1 C38 30.37(5) . . ?
C39 Lu1 C1 175.66(5) . . ?
C39 Lu1 C2 154.60(5) . . ?
C39 Lu1 C27 85.18(6) . . ?
C39 Lu1 C37 50.28(6) . . ?
C38 Lu1 C1 150.35(5) . . ?
C38 Lu1 C2 124.24(5) . . ?
C38 Lu1 C27 101.20(6) . . ?
C38 Lu1 C37 30.49(6) . . ?
C35 Lu1 C39 30.54(6) . . ?
C35 Lu1 C38 50.29(6) . . ?
C35 Lu1 C1 145.18(6) . . ?
C35 Lu1 C2 149.29(6) . . ?
C35 Lu1 C27 102.21(6) . . ?
C35 Lu1 C37 50.28(6) . . ?
C1 Lu1 C2 26.57(5) . . ?
C27 Lu1 C1 97.87(5) . . ?
C27 Lu1 C2 108.31(6) . . ?
C37 Lu1 C1 127.85(6) . . ?
C37 Lu1 C2 107.90(5) . . ?
C37 Lu1 C27 131.46(6) . . ?
C36 Lu1 C39 50.60(6) . . ?
C36 Lu1 C38 50.54(6) . . ?
C36 Lu1 C35 30.63(6) . . ?
C36 Lu1 C1 125.48(6) . . ?
C36 Lu1 C2 119.21(6) . . ?
C36 Lu1 C27 132.45(6) . . ?
C36 Lu1 C37 30.54(6) . . ?
O3 K2 N5 60.20(5) . . ?
O3 K2 O6 137.21(5) . . ?
O3 K2 N6 119.94(5) . . ?
O5 K2 O3 98.20(5) . . ?
O5 K2 N5 60.31(5) . . ?
O5 K2 O6 60.10(4) . . ?
O5 K2 O1 96.05(5) . . ?
O5 K2 N6 119.33(5) . . ?
N5 K2 N6 179.64(6) . . ?
O6 K2 N5 119.76(5) . . ?
O6 K2 N6 59.90(5) . . ?
O1 K2 O3 98.50(5) . . ?
O1 K2 N5 60.43(5) . . ?
O1 K2 O6 118.84(5) . . ?
O1 K2 N6 119.79(5) . . ?
O2 K2 O3 121.42(5) . . ?
O2 K2 O5 134.74(5) . . ?
O2 K2 N5 119.48(5) . . ?
O2 K2 O6 96.49(5) . . ?
O2 K2 O1 59.80(5) . . ?
O2 K2 N6 60.79(5) . . ?
O4 K2 O3 60.54(4) . . ?
O4 K2 O5 120.68(5) . . ?
O4 K2 N5 119.89(5) . . ?
O4 K2 O6 97.23(5) . . ?
O4 K2 O1 138.59(5) . . ?
O4 K2 O2 98.93(5) . . ?
O4 K2 N6 60.18(5) . . ?
C15 N2 Lu1 148.59(11) . . ?
C2 N2 Lu1 101.75(11) . . ?
C2 N2 C15 108.43(14) . . ?
C53 O3 K2 111.35(12) . . ?
C52 O3 K2 118.11(13) . . ?
C52 O3 C53 111.21(17) . . ?
C58 O5 K2 119.07(13) . . ?
C58 O5 C59 111.91(18) . . ?
C59 O5 K2 113.87(13) . . ?
C51 N5 K2 108.91(13) . . ?
C51 N5 C45 110.18(18) . . ?
C51 N5 C57 110.81(19) . . ?
C45 N5 K2 108.88(12) . . ?
C57 N5 K2 108.57(13) . . ?
C57 N5 C45 109.44(19) . . ?
C1 N1 Lu1 102.00(11) . . ?
C1 N1 C3 114.31(15) . . ?
C3 N1 Lu1 138.18(12) . . ?
C60 O6 K2 114.07(13) . . ?
C60 O6 C61 112.08(18) . . ?
C61 O6 K2 116.20(13) . . ?
C46 O1 K2 117.46(12) . . ?
C47 O1 K2 114.46(14) . . ?
C47 O1 C46 111.38(18) . . ?
C49 O2 K2 116.66(14) . . ?
C49 O2 C48 111.03(19) . . ?
C48 O2 K2 115.63(13) . . ?
C27 N4 Lu1 89.61(12) . . ?
C27 N4 C32 120.10(19) . . ?
C32 N4 Lu1 150.02(16) . . ?
C27 N3 Lu1 99.30(13) . . ?
C27 N3 C29 124.68(18) . . ?
C29 N3 Lu1 135.19(14) . . ?
C54 O4 K2 115.04(13) . . ?
C55 O4 K2 117.78(15) . . ?
C55 O4 C54 111.23(18) . . ?
C38 C39 Lu1 74.84(10) . . ?
C38 C39 C35 107.77(17) . . ?
C38 C39 C44 124.06(18) . . ?
C35 C39 Lu1 74.12(10) . . ?
C35 C39 C44 127.93(18) . . ?
C44 C39 Lu1 121.39(13) . . ?
C39 C38 Lu1 74.79(10) . . ?
C39 C38 C37 108.17(17) . . ?
C39 C38 C43 124.6(2) . . ?
C37 C38 Lu1 75.03(10) . . ?
C37 C38 C43 127.08(19) . . ?
C43 C38 Lu1 120.18(13) . . ?
C39 C35 Lu1 75.34(10) . . ?
C39 C35 C40 127.12(19) . . ?
C36 C35 Lu1 74.34(11) . . ?
C36 C35 C39 108.34(17) . . ?
C36 C35 C40 123.7(2) . . ?
C40 C35 Lu1 124.45(14) . . ?
Lu1 C1 H1 155.9(13) . . ?
N1 C1 Lu1 49.99(8) . . ?
N1 C1 H1 117.8(13) . . ?
C2 C1 Lu1 77.04(11) . . ?
C2 C1 N1 123.57(17) . . ?
C2 C1 H1 118.6(13) . . ?
C62 N6 K2 109.53(14) . . ?
C62 N6 C50 109.7(2) . . ?
C62 N6 C56 110.4(2) . . ?
C50 N6 K2 107.43(14) . . ?
C56 N6 K2 108.81(14) . . ?
C56 N6 C50 110.9(2) . . ?
C16 C15 N2 121.57(17) . . ?
C16 C15 C20 117.86(17) . . ?
C20 C15 N2 120.50(16) . . ?
C15 C16 C24 120.51(18) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 C24 119.68(19) . . ?
Lu1 C2 H2 158.8(13) . . ?
N2 C2 Lu1 50.00(8) . . ?
N2 C2 H2 117.5(13) . . ?
C1 C2 Lu1 76.39(11) . . ?
C1 C2 N2 123.88(17) . . ?
C1 C2 H2 118.6(13) . . ?
C20 C21 H21 108.2 . . ?
C20 C21 C22 110.57(17) . . ?
C20 C21 C23 112.68(18) . . ?
C22 C21 H21 108.2 . . ?
C22 C21 C23 108.95(18) . . ?
C23 C21 H21 108.2 . . ?
N1 C3 C4 122.68(18) . . ?
N1 C3 C8 118.74(17) . . ?
C8 C3 C4 118.58(18) . . ?
C15 C20 C21 122.32(16) . . ?
C19 C20 C15 119.60(19) . . ?
C19 C20 C21 118.08(19) . . ?
N4 C27 Lu1 62.54(10) . . ?
N4 C27 N3 115.12(17) . . ?
N4 C27 C28 122.3(2) . . ?
N3 C27 Lu1 52.71(10) . . ?
N3 C27 C28 122.6(2) . . ?
C28 C27 Lu1 174.56(18) . . ?
C38 C37 Lu1 74.48(10) . . ?
C38 C37 C42 126.2(2) . . ?
C36 C37 Lu1 73.48(10) . . ?
C36 C37 C38 107.82(17) . . ?
C36 C37 C42 125.1(2) . . ?
C42 C37 Lu1 126.26(13) . . ?
C35 C36 Lu1 75.03(11) . . ?
C35 C36 C37 107.88(18) . . ?
C35 C36 C41 125.8(2) . . ?
C37 C36 Lu1 75.98(10) . . ?
C37 C36 C41 125.6(2) . . ?
C41 C36 Lu1 122.66(15) . . ?
C8 C12 H12 107.3 . . ?
C8 C12 C14 109.9(2) . . ?
C8 C12 C13 114.2(2) . . ?
C14 C12 H12 107.3 . . ?
C14 C12 C13 110.5(2) . . ?
C13 C12 H12 107.3 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C3 C4 C9 123.02(18) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C9 118.3(2) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
N5 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
N5 C51 C52 114.0(2) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
N5 C45 H45A 108.8 . . ?
N5 C45 H45B 108.8 . . ?
N5 C45 C46 113.8(2) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
N4 C32 H32 107.6 . . ?
N4 C32 C33 112.87(19) . . ?
N4 C32 C34 110.59(19) . . ?
C33 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C34 C32 C33 110.3(2) . . ?
C16 C24 H24 107.3 . . ?
C16 C24 C26 110.02(19) . . ?
C16 C24 C25 114.0(2) . . ?
C26 C24 H24 107.3 . . ?
C26 C24 C25 110.6(2) . . ?
C25 C24 H24 107.3 . . ?
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 . . ?
N3 C29 H29 104.5 . . ?
N3 C29 C30 114.1(2) . . ?
N3 C29 C31 114.2(2) . . ?
C30 C29 H29 104.5 . . ?
C30 C29 C31 113.5(2) . . ?
C31 C29 H29 104.5 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.2 . . ?
C3 C8 C12 119.24(17) . . ?
C7 C8 C3 119.5(2) . . ?
C7 C8 C12 121.2(2) . . ?
N6 C62 H62A 108.9 . . ?
N6 C62 H62B 108.9 . . ?
N6 C62 C61 113.5(2) . . ?
H62A C62 H62B 107.7 . . ?
C61 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
N5 C57 H57A 108.8 . . ?
N5 C57 H57B 108.8 . . ?
N5 C57 C58 114.0(2) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
O5 C58 C57 109.46(19) . . ?
O5 C58 H58A 109.8 . . ?
O5 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
O4 C54 H54A 109.7 . . ?
O4 C54 H54B 109.7 . . ?
O4 C54 C53 109.62(19) . . ?
H54A C54 H54B 108.2 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C4 C9 H9 107.8 . . ?
C4 C9 C11 111.9(2) . . ?
C4 C9 C10 112.7(2) . . ?
C11 C9 H9 107.8 . . ?
C11 C9 C10 108.7(2) . . ?
C10 C9 H9 107.8 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(2) . . ?
C7 C6 H6 120.5 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(2) . . ?
C6 C5 H5 118.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C53 C54 108.7(2) . . ?
O3 C53 H53A 109.9 . . ?
O3 C53 H53B 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C52 C51 109.36(19) . . ?
O3 C52 H52A 109.8 . . ?
O3 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
O2 C49 H49A 109.8 . . ?
O2 C49 H49B 109.8 . . ?
O2 C49 C50 109.2(2) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
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 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.1(2) . . ?
C17 C18 H18 120.4 . . ?
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 . . ?
O6 C60 H60A 109.8 . . ?
O6 C60 H60B 109.8 . . ?
O6 C60 C59 109.3(2) . . ?
H60A C60 H60B 108.3 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
O5 C59 C60 109.1(2) . . ?
O5 C59 H59A 109.9 . . ?
O5 C59 H59B 109.9 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
O1 C46 C45 109.81(18) . . ?
O1 C46 H46A 109.7 . . ?
O1 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.7(2) . . ?
C6 C7 H7 119.2 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C50 C49 114.4(2) . . ?
N6 C50 H50A 108.7 . . ?
N6 C50 H50B 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
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 . . ?
O1 C47 H47A 109.8 . . ?
O1 C47 H47B 109.8 . . ?
O1 C47 C48 109.6(2) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
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 . . ?
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 . . ?
O2 C48 C47 109.5(2) . . ?
O2 C48 H48A 109.8 . . ?
O2 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
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 . . ?
O6 C61 C62 109.2(2) . . ?
O6 C61 H61A 109.8 . . ?
O6 C61 H61B 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O4 C55 H55A 110.0 . . ?
O4 C55 H55B 110.0 . . ?
O4 C55 C56 108.4(2) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
N6 C56 C55 114.1(2) . . ?
N6 C56 H56A 108.7 . . ?
N6 C56 H56B 108.7 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N2 C15 C16 -88.1(3) . . . . ?
Lu1 N2 C15 C20 95.0(3) . . . . ?
Lu1 N2 C2 C1 -21.0(2) . . . . ?
Lu1 N1 C1 C2 24.7(2) . . . . ?
Lu1 N1 C3 C4 95.9(2) . . . . ?
Lu1 N1 C3 C8 -84.0(2) . . . . ?
Lu1 N4 C27 N3 -3.85(17) . . . . ?
Lu1 N4 C27 C28 177.2(2) . . . . ?
Lu1 N4 C32 C33 106.8(3) . . . . ?
Lu1 N4 C32 C34 -17.3(4) . . . . ?
Lu1 N3 C27 N4 4.30(19) . . . . ?
Lu1 N3 C27 C28 -176.72(19) . . . . ?
Lu1 N3 C29 C30 98.6(3) . . . . ?
Lu1 N3 C29 C31 -128.6(2) . . . . ?
Lu1 C39 C38 C37 -68.22(12) . . . . ?
Lu1 C39 C38 C43 116.45(19) . . . . ?
Lu1 C39 C35 C36 67.63(13) . . . . ?
Lu1 C39 C35 C40 -122.4(2) . . . . ?
Lu1 C38 C37 C36 -66.47(13) . . . . ?
Lu1 C38 C37 C42 123.87(19) . . . . ?
Lu1 C35 C36 C37 69.53(13) . . . . ?
Lu1 C35 C36 C41 -119.7(2) . . . . ?
Lu1 C1 C2 N2 16.42(16) . . . . ?
Lu1 C37 C36 C35 -68.88(13) . . . . ?
Lu1 C37 C36 C41 120.3(2) . . . . ?
K2 O3 C53 C54 54.2(2) . . . . ?
K2 O3 C52 C51 -47.0(2) . . . . ?
K2 O5 C58 C57 -46.0(2) . . . . ?
K2 O5 C59 C60 51.1(2) . . . . ?
K2 N5 C51 C52 -46.3(2) . . . . ?
K2 N5 C45 C46 -45.0(2) . . . . ?
K2 N5 C57 C58 -46.2(2) . . . . ?
K2 O6 C60 C59 47.7(2) . . . . ?
K2 O6 C61 C62 -53.4(2) . . . . ?
K2 O1 C46 C45 -48.5(2) . . . . ?
K2 O1 C47 C48 49.6(2) . . . . ?
K2 O2 C49 C50 -52.2(3) . . . . ?
K2 O2 C48 C47 46.2(2) . . . . ?
K2 O4 C54 C53 45.3(2) . . . . ?
K2 O4 C55 C56 -53.4(3) . . . . ?
K2 N6 C62 C61 -42.6(3) . . . . ?
K2 N6 C50 C49 -43.5(3) . . . . ?
K2 N6 C56 C55 -41.5(3) . . . . ?
N2 C15 C16 C24 1.8(3) . . . . ?
N2 C15 C16 C17 -173.89(18) . . . . ?
N2 C15 C20 C21 -6.4(3) . . . . ?
N2 C15 C20 C19 173.79(17) . . . . ?
N5 C51 C52 O3 64.2(3) . . . . ?
N5 C45 C46 O1 64.4(3) . . . . ?
N5 C57 C58 O5 63.2(3) . . . . ?
N1 C1 C2 Lu1 -19.19(16) . . . . ?
N1 C1 C2 N2 -2.8(3) . . . . ?
N1 C3 C4 C9 -6.7(3) . . . . ?
N1 C3 C4 C5 176.9(2) . . . . ?
N1 C3 C8 C12 -0.2(3) . . . . ?
N1 C3 C8 C7 -178.12(19) . . . . ?
O6 C60 C59 O5 -66.7(3) . . . . ?
O1 C47 C48 O2 -63.9(3) . . . . ?
O2 C49 C50 N6 66.5(3) . . . . ?
O4 C54 C53 O3 -67.8(3) . . . . ?
O4 C55 C56 N6 64.5(4) . . . . ?
C39 C38 C37 Lu1 68.07(13) . . . . ?
C39 C38 C37 C36 1.6(2) . . . . ?
C39 C38 C37 C42 -168.06(18) . . . . ?
C39 C35 C36 Lu1 -68.29(13) . . . . ?
C39 C35 C36 C37 1.2(2) . . . . ?
C39 C35 C36 C41 172.0(2) . . . . ?
C38 C39 C35 Lu1 -67.87(13) . . . . ?
C38 C39 C35 C36 -0.2(2) . . . . ?
C38 C39 C35 C40 169.77(19) . . . . ?
C38 C37 C36 Lu1 67.14(13) . . . . ?
C38 C37 C36 C35 -1.7(2) . . . . ?
C38 C37 C36 C41 -172.5(2) . . . . ?
C35 C39 C38 Lu1 67.39(13) . . . . ?
C35 C39 C38 C37 -0.8(2) . . . . ?
C35 C39 C38 C43 -176.16(18) . . . . ?
C1 N1 C3 C4 -52.0(2) . . . . ?
C1 N1 C3 C8 128.07(18) . . . . ?
N6 C62 C61 O6 65.9(3) . . . . ?
C15 N2 C2 Lu1 171.17(16) . . . . ?
C15 N2 C2 C1 150.16(18) . . . . ?
C15 C16 C24 C26 -89.7(2) . . . . ?
C15 C16 C24 C25 145.4(2) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C20 C19 C18 0.8(3) . . . . ?
C16 C15 C20 C21 176.56(17) . . . . ?
C16 C15 C20 C19 -3.3(3) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C2 N2 C15 C16 108.68(19) . . . . ?
C2 N2 C15 C20 -68.2(2) . . . . ?
C21 C20 C19 C18 -179.0(2) . . . . ?
C3 N1 C1 Lu1 158.75(18) . . . . ?
C3 N1 C1 C2 -176.52(18) . . . . ?
C3 C4 C9 C11 -126.2(2) . . . . ?
C3 C4 C9 C10 110.9(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C3 C8 C7 C6 0.8(4) . . . . ?
C20 C15 C16 C24 178.84(17) . . . . ?
C20 C15 C16 C17 3.1(3) . . . . ?
C20 C19 C18 C17 1.9(4) . . . . ?
C27 N4 C32 C33 -81.7(3) . . . . ?
C27 N4 C32 C34 154.2(2) . . . . ?
C27 N3 C29 C30 -68.7(3) . . . . ?
C27 N3 C29 C31 64.1(3) . . . . ?
C12 C8 C7 C6 -177.1(2) . . . . ?
C44 C39 C38 Lu1 -117.92(18) . . . . ?
C44 C39 C38 C37 173.85(18) . . . . ?
C44 C39 C38 C43 -1.5(3) . . . . ?
C44 C39 C35 Lu1 117.7(2) . . . . ?
C44 C39 C35 C36 -174.67(19) . . . . ?
C44 C39 C35 C40 -4.7(3) . . . . ?
C42 C37 C36 Lu1 -123.07(19) . . . . ?
C42 C37 C36 C35 168.05(18) . . . . ?
C42 C37 C36 C41 -2.7(3) . . . . ?
C4 C3 C8 C12 179.94(19) . . . . ?
C4 C3 C8 C7 2.0(3) . . . . ?
C43 C38 C37 Lu1 -116.76(19) . . . . ?
C43 C38 C37 C36 176.77(18) . . . . ?
C43 C38 C37 C42 7.1(3) . . . . ?
C40 C35 C36 Lu1 121.28(19) . . . . ?
C40 C35 C36 C37 -169.19(18) . . . . ?
C40 C35 C36 C41 1.6(3) . . . . ?
C22 C21 C20 C15 109.2(2) . . . . ?
C22 C21 C20 C19 -71.0(2) . . . . ?
C51 N5 C45 C46 74.4(2) . . . . ?
C51 N5 C57 C58 -165.7(2) . . . . ?
C45 N5 C51 C52 -165.7(2) . . . . ?
C45 N5 C57 C58 72.6(2) . . . . ?
C32 N4 C27 Lu1 -175.8(2) . . . . ?
C32 N4 C27 N3 -179.60(18) . . . . ?
C32 N4 C27 C28 1.4(3) . . . . ?
C24 C16 C17 C18 -176.3(2) . . . . ?
C23 C21 C20 C15 -128.6(2) . . . . ?
C23 C21 C20 C19 51.2(2) . . . . ?
C29 N3 C27 Lu1 171.0(2) . . . . ?
C29 N3 C27 N4 175.27(19) . . . . ?
C29 N3 C27 C28 -5.8(3) . . . . ?
C8 C3 C4 C9 173.2(2) . . . . ?
C8 C3 C4 C5 -3.2(3) . . . . ?
C62 N6 C50 C49 75.5(3) . . . . ?
C62 N6 C56 C55 -161.7(2) . . . . ?
C57 N5 C51 C52 73.0(3) . . . . ?
C57 N5 C45 C46 -163.5(2) . . . . ?
C58 O5 C59 C60 -170.2(2) . . . . ?
C54 O4 C55 C56 170.8(2) . . . . ?
C17 C16 C24 C26 86.0(2) . . . . ?
C17 C16 C24 C25 -38.9(3) . . . . ?
C9 C4 C5 C6 -174.7(2) . . . . ?
C5 C4 C9 C11 50.2(3) . . . . ?
C5 C4 C9 C10 -72.7(3) . . . . ?
C5 C6 C7 C8 -2.2(4) . . . . ?
C53 O3 C52 C51 -177.6(2) . . . . ?
C52 O3 C53 C54 -171.8(2) . . . . ?
C49 O2 C48 C47 -177.9(2) . . . . ?
C60 O6 C61 C62 173.0(2) . . . . ?
C59 O5 C58 C57 177.7(2) . . . . ?
C46 O1 C47 C48 -174.2(2) . . . . ?
C7 C6 C5 C4 0.9(4) . . . . ?
C50 N6 C62 C61 -160.3(2) . . . . ?
C50 N6 C56 C55 76.4(3) . . . . ?
C47 O1 C46 C45 176.7(2) . . . . ?
C14 C12 C8 C3 -81.9(2) . . . . ?
C14 C12 C8 C7 96.0(2) . . . . ?
C13 C12 C8 C3 153.2(2) . . . . ?
C13 C12 C8 C7 -28.8(3) . . . . ?
C48 O2 C49 C50 172.5(2) . . . . ?
C61 O6 C60 C59 -177.6(2) . . . . ?
C55 O4 C54 C53 -177.5(2) . . . . ?
C56 N6 C62 C61 77.2(3) . . . . ?
C56 N6 C50 C49 -162.3(2) . . . . ?

_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 -0.002 0.078 0.392 10.6 2.0 ?
2 0.002 -0.078 0.608 10.6 2.1 ?
3 -0.002 0.422 0.892 10.6 2.1 ?
4 0.002 0.578 0.108 10.6 2.0 ?
5 0.500 0.000 0.500 547.2 135.8 ?
6 0.500 0.500 1.000 547.2 135.8 ?
7 0.422 0.110 0.973 10.1 1.3 ?
8 0.422 0.390 0.473 10.1 1.3 ?
9 0.578 0.610 0.527 10.1 1.3 ?
10 0.578 0.890 0.027 10.1 1.3 ?

_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.807
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18
_database_code_depnum_ccdc_archive 'CCDC 2210619'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_18                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Some reflections below Theta(min) are ignored because they are affected by beamstop.
;
# Added during the CSD deposition process: Monday 03 October 2022 06:18 AM
# end Validation Reply Form

_audit_creation_date             2022-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H76 N4 O Sc, C18 H36 K N2 O6'
_chemical_formula_sum            'C66 H112 K N6 O7 Sc'
_chemical_formula_weight         1185.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc K C H N O'
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                   13.8502(2)
_cell_length_b                   15.8688(3)
_cell_length_c                   19.0795(3)
_cell_angle_alpha                66.0290(17)
_cell_angle_beta                 68.9222(16)
_cell_angle_gamma                68.3630(17)
_cell_volume                     3451.33(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23946
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.3250
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97340
_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    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61151
_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         2.411
_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    -44.00   0.00   0.50    2.47    --   -5.80 -37.00  90.00   88
  2  ω    -42.00  26.00   0.50    2.47    --   -5.80  82.00 -60.00  136
  3  ω    -78.00   6.00   0.50    2.47    --   -5.80 -82.00-120.00  168
  4  ω    -86.00 -60.00   0.50    2.47    --   -5.80 -77.00 -30.00   52
  5  ω     52.00  84.00   0.50    2.47    --   -5.80  82.00 -60.00   64
  6  ω    -22.00  30.00   0.50    2.47    --   -5.80 -77.00 -30.00  104
  7  ω    -93.00 -54.00   0.50    2.47    --   -5.80 -37.00  90.00   78
  8  ω    -49.00 -23.00   0.50    2.47    --    6.00 -82.00 -60.00   52
  9  ω    -19.00  21.00   0.50    2.47    --    6.00 -57.00   0.00   80
 10  ω    -60.00  27.00   0.50    2.47    --    6.00 -77.00  60.00  174
 11  ω    -83.00 -23.00   0.50    2.47    --    6.00 -37.00 -60.00  120
 12  ω    -15.00  26.00   0.50    2.47    --    6.00 -82.00 -60.00   82
 13  ω    -68.00 -43.00   0.50    2.47    --    6.00 -57.00   0.00   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      0.0431548000
_diffrn_orient_matrix_UB_12      -0.0260351000
_diffrn_orient_matrix_UB_13      0.0184629000
_diffrn_orient_matrix_UB_21      -0.0352287000
_diffrn_orient_matrix_UB_22      0.0034492000
_diffrn_orient_matrix_UB_23      0.0369875000
_diffrn_orient_matrix_UB_31      -0.0113706000
_diffrn_orient_matrix_UB_32      -0.0433381000
_diffrn_orient_matrix_UB_33      0.0073427000
_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                10680
_reflns_number_total             12157
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         12157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.043
_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)+(0.0427P)²+0.8839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          SQUEEZE
_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:
 C25(H25), C46(H46), C13(H13), C16(H16), C43(H43), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C51(H51a,H51b), C4(H4a,H4b), C53(H53a,H53b), C62(H62a,H62b),
 C59(H59a,H59b), C6(H6a,H6b), C5(H5a,H5b), C49(H49a,H49b), C50(H50a,H50b),
 C60(H60a,H60b), C63(H63a,H63b), C64(H64a,H64b), C52(H52a,H52b), C58(H58a,H58b),
  C54(H54a,H54b), C61(H61a,H61b), C65(H65a,H65b), C55(H55a,H55b), C66(H66a,
 H66b), C56(H56a,H56b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C10(H10), C9(H9), C11(H11), C21(H21), C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C15(H15a,H15b,H15c), C47(H47a,H47b,H47c), C44(H44a,H44b,
 H44c), C45(H45a,H45b,H45c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C38(H38a,
 H38b,H38c), C30(H30a,H30b,H30c), C42(H42a,H42b,H42c), C17(H17a,H17b,H17c),
 C37(H37a,H37b,H37c), C39(H39a,H39b,H39c), C26(H26a,H26b,H26c), C14(H14a,H14b,
 H14c), C29(H29a,H29b,H29c), C40(H40a,H40b,H40c), C18(H18a,H18b,H18c)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61612(2) 0.30878(2) 0.77012(2) 0.01708(6) Uani 1 1 d . . . . .
K1 K 0.10770(2) 0.72532(2) 0.76210(2) 0.02681(7) Uani 1 1 d . . . . .
O1 O 0.61479(7) 0.42664(6) 0.68268(5) 0.0277(2) Uani 1 1 d . . . . .
O2 O 0.08404(8) 0.90978(7) 0.65276(6) 0.0359(2) Uani 1 1 d . . . . .
O6 O 0.29421(7) 0.62978(7) 0.67908(6) 0.0338(2) Uani 1 1 d . . . . .
N3 N 0.47914(8) 0.28874(8) 0.88197(6) 0.0250(2) Uani 1 1 d . . . . .
O7 O 0.27636(8) 0.61095(7) 0.83842(6) 0.0343(2) Uani 1 1 d . . . . .
N2 N 0.59825(8) 0.21357(7) 0.72505(6) 0.0215(2) Uani 1 1 d . . . . .
O3 O 0.04255(9) 0.88325(7) 0.81431(6) 0.0386(2) Uani 1 1 d . . . . .
O4 O -0.02313(9) 0.66414(8) 0.71835(6) 0.0404(2) Uani 1 1 d . . . . .
O5 O -0.03943(8) 0.62112(8) 0.88316(6) 0.0386(2) Uani 1 1 d . . . . .
N4 N 0.59577(9) 0.36441(7) 0.86660(6) 0.0251(2) Uani 1 1 d . . . . .
N6 N 0.13697(9) 0.75384(8) 0.58846(7) 0.0325(3) Uani 1 1 d . . . . .
N1 N 0.77389(8) 0.22223(7) 0.76339(6) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.78741(10) 0.20012(8) 0.69557(7) 0.0230(3) Uani 1 1 d . . . . .
H1 H 0.855180 0.189339 0.661576 0.028 Uiso 1 1 calc R U . . .
C2 C 0.70365(10) 0.19432(8) 0.67907(7) 0.0226(3) Uani 1 1 d . . . . .
H2 H 0.716502 0.176670 0.634979 0.027 Uiso 1 1 calc R U . . .
C3 C 0.65650(13) 0.45963(10) 0.60124(8) 0.0337(3) Uani 1 1 d . . . . .
H3A H 0.598300 0.486973 0.575149 0.040 Uiso 1 1 calc R U . . .
H3B H 0.704777 0.405972 0.583341 0.040 Uiso 1 1 calc R U . . .
C51 C 0.01874(14) 0.98421(11) 0.68668(10) 0.0452(4) Uani 1 1 d . . . . .
H51A H -0.055531 0.982019 0.704066 0.054 Uiso 1 1 calc R U . . .
H51B H 0.023493 1.045905 0.647365 0.054 Uiso 1 1 calc R U . . .
N5 N 0.07434(10) 0.69569(9) 0.93839(7) 0.0343(3) Uani 1 1 d . . . . .
C31 C 0.64154(11) 0.79204(9) 0.59091(9) 0.0327(3) Uani 1 1 d . . . . .
C25 C 0.40402(11) 0.33642(10) 0.67639(8) 0.0331(3) Uani 1 1 d . . . . .
H25 H 0.431927 0.352880 0.708273 0.040 Uiso 1 1 calc R U . . .
C46 C 0.64281(11) 0.41545(10) 0.88852(8) 0.0303(3) Uani 1 1 d . . . . .
H46 H 0.651313 0.380600 0.942613 0.036 Uiso 1 1 calc R U . . .
C20 C 0.42926(11) 0.22836(10) 0.70223(8) 0.0301(3) Uani 1 1 d . . . . .
C4 C 0.71633(12) 0.53393(10) 0.57692(8) 0.0337(3) Uani 1 1 d . . . . .
H4A H 0.746467 0.551256 0.520141 0.040 Uiso 1 1 calc R U . . .
H4B H 0.775342 0.506086 0.602241 0.040 Uiso 1 1 calc R U . . .
C13 C 0.95823(11) 0.30993(11) 0.66023(9) 0.0347(3) Uani 1 1 d . . . . .
H13 H 0.887652 0.328245 0.649962 0.042 Uiso 1 1 calc R U . . .
C41 C 0.51859(10) 0.32242(8) 0.91601(7) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.76625(11) 0.10811(10) 0.92491(8) 0.0325(3) Uani 1 1 d . . . . .
H16 H 0.704673 0.149494 0.902618 0.039 Uiso 1 1 calc R U . . .
C10 C 1.04301(12) 0.15184(11) 0.85093(10) 0.0403(4) Uani 1 1 d . . . . .
H10 H 1.103217 0.133085 0.870062 0.048 Uiso 1 1 calc R U . . .
C35 C 0.53338(12) 0.83731(9) 0.57146(9) 0.0350(3) Uani 1 1 d . . . . .
C19 C 0.52804(10) 0.17075(9) 0.72156(7) 0.0251(3) Uani 1 1 d . . . . .
C53 C 0.07653(14) 0.86663(11) 0.88205(9) 0.0444(4) Uani 1 1 d . . . . .
H53A H 0.052038 0.924965 0.895715 0.053 Uiso 1 1 calc R U . . .
H53B H 0.154182 0.846608 0.870753 0.053 Uiso 1 1 calc R U . . .
C43 C 0.40632(11) 0.22720(10) 0.92953(8) 0.0288(3) Uani 1 1 d . . . . .
H43 H 0.378892 0.233003 0.982858 0.035 Uiso 1 1 calc R U . . .
C48 C 0.57248(14) 0.51611(12) 0.88438(11) 0.0506(4) Uani 1 1 d . . . . .
H48A H 0.562135 0.549927 0.831879 0.076 Uiso 1 1 calc R U . . .
H48B H 0.606617 0.548964 0.897105 0.076 Uiso 1 1 calc R U . . .
H48C H 0.504279 0.512985 0.921536 0.076 Uiso 1 1 calc R U . . .
C62 C 0.32633(12) 0.67079(11) 0.59572(8) 0.0383(3) Uani 1 1 d . . . . .
H62A H 0.390890 0.628338 0.574015 0.046 Uiso 1 1 calc R U . . .
H62B H 0.341504 0.731094 0.582904 0.046 Uiso 1 1 calc R U . . .
C34 C 0.45666(12) 0.84062(10) 0.63801(10) 0.0359(3) Uani 1 1 d . . . . .
C59 C -0.08787(12) 0.65508(12) 0.94955(9) 0.0426(4) Uani 1 1 d . . . . .
H59A H -0.141639 0.621935 0.986814 0.051 Uiso 1 1 calc R U . . .
H59B H -0.122520 0.722892 0.932601 0.051 Uiso 1 1 calc R U . . .
C12 C 0.86257(10) 0.14626(9) 0.87097(8) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.70434(12) 0.70208(10) 0.56508(9) 0.0371(3) Uani 1 1 d . . . . .
H6A H 0.721795 0.721284 0.507749 0.044 Uiso 1 1 calc R U . . .
H6B H 0.771360 0.675613 0.580934 0.044 Uiso 1 1 calc R U . . .
C5 C 0.64663(11) 0.62375(9) 0.59831(8) 0.0294(3) Uani 1 1 d . . . . .
H5A H 0.623476 0.607829 0.655490 0.035 Uiso 1 1 calc R U . . .
H5B H 0.583175 0.647598 0.578264 0.035 Uiso 1 1 calc R U . . .
C49 C 0.14308(13) 0.85250(11) 0.54231(8) 0.0384(3) Uani 1 1 d . . . . .
H49A H 0.131987 0.867747 0.490669 0.046 Uiso 1 1 calc R U . . .
H49B H 0.214623 0.856701 0.534288 0.046 Uiso 1 1 calc R U . . .
C50 C 0.06283(13) 0.92592(11) 0.58038(9) 0.0429(4) Uani 1 1 d . . . . .
H50A H 0.067639 0.989528 0.545181 0.051 Uiso 1 1 calc R U . . .
H50B H -0.009154 0.921494 0.590154 0.051 Uiso 1 1 calc R U . . .
C32 C 0.61180(12) 0.76807(9) 0.68005(9) 0.0320(3) Uani 1 1 d . . . . .
C7 C 0.86410(10) 0.20224(9) 0.79063(8) 0.0234(3) Uani 1 1 d . . . . .
C60 C -0.00157(13) 0.63708(12) 0.98820(9) 0.0414(4) Uani 1 1 d . . . . .
H60A H -0.034622 0.650678 1.038034 0.050 Uiso 1 1 calc R U . . .
H60B H 0.037313 0.570118 0.999705 0.050 Uiso 1 1 calc R U . . .
C15 C 1.04174(13) 0.26863(14) 0.59603(10) 0.0503(4) Uani 1 1 d . . . . .
H15A H 1.111668 0.250141 0.604951 0.075 Uiso 1 1 calc R U . . .
H15B H 1.040273 0.316065 0.545033 0.075 Uiso 1 1 calc R U . . .
H15C H 1.025651 0.213778 0.597838 0.075 Uiso 1 1 calc R U . . .
C47 C 0.75173(12) 0.42001(11) 0.83244(10) 0.0401(4) Uani 1 1 d . . . . .
H47A H 0.797760 0.356463 0.838173 0.060 Uiso 1 1 calc R U . . .
H47B H 0.782270 0.456313 0.844510 0.060 Uiso 1 1 calc R U . . .
H47C H 0.744370 0.450134 0.778987 0.060 Uiso 1 1 calc R U . . .
C8 C 0.95491(10) 0.23769(10) 0.74278(8) 0.0289(3) Uani 1 1 d . . . . .
C44 C 0.31240(12) 0.25790(12) 0.89393(9) 0.0406(4) Uani 1 1 d . . . . .
H44A H 0.276834 0.323958 0.888798 0.061 Uiso 1 1 calc R U . . .
H44B H 0.263029 0.219710 0.927737 0.061 Uiso 1 1 calc R U . . .
H44C H 0.337758 0.249503 0.842682 0.061 Uiso 1 1 calc R U . . .
C24 C 0.55219(12) 0.07031(10) 0.73954(8) 0.0334(3) Uani 1 1 d . . . . .
C9 C 1.04308(11) 0.20950(11) 0.77410(9) 0.0381(3) Uani 1 1 d . . . . .
H9 H 1.103896 0.230397 0.741940 0.046 Uiso 1 1 calc R U . . .
C11 C 0.95219(11) 0.12245(10) 0.89891(9) 0.0343(3) Uani 1 1 d . . . . .
H11 H 0.950727 0.085657 0.951458 0.041 Uiso 1 1 calc R U . . .
C33 C 0.50537(12) 0.79617(10) 0.70615(9) 0.0336(3) Uani 1 1 d . . . . .
C21 C 0.35824(13) 0.18513(13) 0.70217(10) 0.0458(4) Uani 1 1 d . . . . .
H21 H 0.292786 0.222874 0.690635 0.055 Uiso 1 1 calc R U . . .
C63 C 0.38282(11) 0.58872(11) 0.71465(9) 0.0380(3) Uani 1 1 d . . . . .
H63A H 0.413988 0.638229 0.707361 0.046 Uiso 1 1 calc R U . . .
H63B H 0.437498 0.542893 0.689908 0.046 Uiso 1 1 calc R U . . .
C64 C 0.34403(12) 0.54033(10) 0.80064(9) 0.0395(4) Uani 1 1 d . . . . .
H64A H 0.304297 0.497019 0.807924 0.047 Uiso 1 1 calc R U . . .
H64B H 0.404558 0.503438 0.824100 0.047 Uiso 1 1 calc R U . . .
C52 C 0.05621(13) 0.97146(10) 0.75539(9) 0.0422(4) Uani 1 1 d . . . . .
H52A H 0.131181 0.971415 0.738433 0.051 Uiso 1 1 calc R U . . .
H52B H 0.015166 1.023755 0.776882 0.051 Uiso 1 1 calc R U . . .
C28 C 0.65271(13) 0.00279(10) 0.76554(9) 0.0402(4) Uani 1 1 d . . . . .
H28 H 0.687603 0.039731 0.774687 0.048 Uiso 1 1 calc R U . . .
C45 C 0.46699(13) 0.12387(10) 0.93575(9) 0.0418(4) Uani 1 1 d . . . . .
H45A H 0.499674 0.118167 0.883611 0.063 Uiso 1 1 calc R U . . .
H45B H 0.418148 0.084161 0.964224 0.063 Uiso 1 1 calc R U . . .
H45C H 0.521497 0.103953 0.963335 0.063 Uiso 1 1 calc R U . . .
C58 C -0.11637(13) 0.61587(13) 0.85305(10) 0.0465(4) Uani 1 1 d . . . . .
H58A H -0.167780 0.677571 0.840540 0.056 Uiso 1 1 calc R U . . .
H58B H -0.154807 0.569543 0.892466 0.056 Uiso 1 1 calc R U . . .
C54 C 0.03047(15) 0.79010(12) 0.94977(9) 0.0455(4) Uani 1 1 d . . . . .
H54A H 0.044292 0.785472 0.997751 0.055 Uiso 1 1 calc R U . . .
H54B H -0.046620 0.808628 0.957049 0.055 Uiso 1 1 calc R U . . .
C61 C 0.23718(12) 0.68663(11) 0.56078(9) 0.0387(3) Uani 1 1 d . . . . .
H61A H 0.260385 0.711106 0.503572 0.046 Uiso 1 1 calc R U . . .
H61B H 0.222864 0.625759 0.574303 0.046 Uiso 1 1 calc R U . . .
C27 C 0.46394(14) 0.37245(13) 0.58993(9) 0.0475(4) Uani 1 1 d . . . . .
H27A H 0.539587 0.344841 0.584718 0.071 Uiso 1 1 calc R U . . .
H27B H 0.449030 0.440787 0.573233 0.071 Uiso 1 1 calc R U . . .
H27C H 0.440831 0.354352 0.557519 0.071 Uiso 1 1 calc R U . . .
C36 C 0.70982(14) 0.86463(11) 0.55068(11) 0.0493(4) Uani 1 1 d . . . . .
H36A H 0.724842 0.881013 0.494248 0.074 Uiso 1 1 calc R U . . .
H36B H 0.775934 0.836981 0.566770 0.074 Uiso 1 1 calc R U . . .
H36C H 0.671238 0.921135 0.565967 0.074 Uiso 1 1 calc R U . . .
C38 C 0.44039(16) 0.78477(13) 0.78998(10) 0.0542(5) Uani 1 1 d . . . . .
H38A H 0.395259 0.845935 0.794439 0.081 Uiso 1 1 calc R U . . .
H38B H 0.487567 0.758693 0.824529 0.081 Uiso 1 1 calc R U . . .
H38C H 0.396758 0.742373 0.804603 0.081 Uiso 1 1 calc R U . . .
C30 C 0.73189(16) -0.04079(12) 0.70112(11) 0.0554(5) Uani 1 1 d . . . . .
H30A H 0.698911 -0.076373 0.690348 0.083 Uiso 1 1 calc R U . . .
H30B H 0.794923 -0.082610 0.718967 0.083 Uiso 1 1 calc R U . . .
H30C H 0.751370 0.009341 0.653726 0.083 Uiso 1 1 calc R U . . .
C42 C 0.48028(13) 0.31210(11) 1.00333(8) 0.0396(4) Uani 1 1 d . . . . .
H42A H 0.493476 0.245547 1.033764 0.059 Uiso 1 1 calc R U . . .
H42B H 0.404835 0.342035 1.016051 0.059 Uiso 1 1 calc R U . . .
H42C H 0.518215 0.342161 1.015554 0.059 Uiso 1 1 calc R U . . .
C65 C 0.24469(13) 0.57049(11) 0.92155(9) 0.0430(4) Uani 1 1 d . . . . .
H65A H 0.307531 0.535285 0.942568 0.052 Uiso 1 1 calc R U . . .
H65B H 0.202735 0.526452 0.934725 0.052 Uiso 1 1 calc R U . . .
C17 C 0.78324(17) 0.00924(14) 0.92364(17) 0.0847(8) Uani 1 1 d . . . . .
H17A H 0.799628 0.010464 0.869932 0.127 Uiso 1 1 calc R U . . .
H17B H 0.719236 -0.011790 0.953385 0.127 Uiso 1 1 calc R U . . .
H17C H 0.841665 -0.033929 0.946785 0.127 Uiso 1 1 calc R U . . .
C55 C 0.04518(14) 0.73607(13) 0.58077(9) 0.0474(4) Uani 1 1 d . . . . .
H55A H 0.062193 0.729069 0.529141 0.057 Uiso 1 1 calc R U . . .
H55B H -0.015876 0.791057 0.583624 0.057 Uiso 1 1 calc R U . . .
C37 C 0.69410(15) 0.71657(12) 0.72723(11) 0.0514(4) Uani 1 1 d . . . . .
H37A H 0.722917 0.651869 0.726263 0.077 Uiso 1 1 calc R U . . .
H37B H 0.661557 0.716696 0.780922 0.077 Uiso 1 1 calc R U . . .
H37C H 0.750741 0.748034 0.704819 0.077 Uiso 1 1 calc R U . . .
C39 C 0.33860(14) 0.88314(14) 0.64697(15) 0.0635(6) Uani 1 1 d . . . . .
H39A H 0.315696 0.934872 0.668081 0.095 Uiso 1 1 calc R U . . .
H39B H 0.301394 0.835196 0.682350 0.095 Uiso 1 1 calc R U . . .
H39C H 0.322925 0.906640 0.596224 0.095 Uiso 1 1 calc R U . . .
C57 C -0.05973(15) 0.58681(13) 0.78019(10) 0.0459(4) Uani 1 1 d . . . . .
C66 C 0.17912(13) 0.64888(12) 0.95739(9) 0.0436(4) Uani 1 1 d . . . . .
H66A H 0.168238 0.622499 1.014441 0.052 Uiso 1 1 calc R U . . .
H66B H 0.218725 0.696360 0.938570 0.052 Uiso 1 1 calc R U . . .
C26 C 0.28467(13) 0.38849(13) 0.68669(11) 0.0512(4) Uani 1 1 d . . . . .
H26A H 0.257760 0.382082 0.649731 0.077 Uiso 1 1 calc R U . . .
H26B H 0.275293 0.454932 0.677119 0.077 Uiso 1 1 calc R U . . .
H26C H 0.246133 0.361093 0.739666 0.077 Uiso 1 1 calc R U . . .
C23 C 0.47874(15) 0.03199(13) 0.73591(10) 0.0506(4) Uani 1 1 d . . . . .
H23 H 0.495680 -0.033480 0.745422 0.061 Uiso 1 1 calc R U . . .
C14 C 0.98161(14) 0.40062(12) 0.65370(11) 0.0494(4) Uani 1 1 d . . . . .
H14A H 1.052495 0.385043 0.660028 0.074 Uiso 1 1 calc R U . . .
H14B H 0.930300 0.426551 0.694296 0.074 Uiso 1 1 calc R U . . .
H14C H 0.976638 0.446945 0.602700 0.074 Uiso 1 1 calc R U . . .
C29 C 0.62897(18) -0.07824(12) 0.84259(11) 0.0582(5) Uani 1 1 d . . . . .
H29A H 0.577161 -0.051725 0.882701 0.087 Uiso 1 1 calc R U . . .
H29B H 0.693857 -0.114610 0.859635 0.087 Uiso 1 1 calc R U . . .
H29C H 0.601036 -0.119135 0.833689 0.087 Uiso 1 1 calc R U . . .
C22 C 0.38266(16) 0.08782(14) 0.71880(11) 0.0575(5) Uani 1 1 d . . . . .
H22 H 0.334215 0.060236 0.718394 0.069 Uiso 1 1 calc R U . . .
C56 C 0.01478(15) 0.64843(13) 0.64344(10) 0.0487(4) Uani 1 1 d . . . . .
H56A H -0.040790 0.635876 0.632369 0.058 Uiso 1 1 calc R U . . .
H56B H 0.076553 0.593501 0.643954 0.058 Uiso 1 1 calc R U . . .
C40 C 0.52205(19) 0.87318(13) 0.48844(11) 0.0608(5) Uani 1 1 d . . . . .
H40A H 0.551629 0.927204 0.458548 0.091 Uiso 1 1 calc R U . . .
H40B H 0.447556 0.891908 0.488996 0.091 Uiso 1 1 calc R U . . .
H40C H 0.559712 0.823454 0.464486 0.091 Uiso 1 1 calc R U . . .
C18 C 0.73784(17) 0.1106(2) 1.00881(11) 0.0752(7) Uani 1 1 d . . . . .
H18A H 0.794125 0.066857 1.034082 0.113 Uiso 1 1 calc R U . . .
H18B H 0.672003 0.092585 1.038010 0.113 Uiso 1 1 calc R U . . .
H18C H 0.729439 0.174094 1.007384 0.113 Uiso 1 1 calc R U . . .
H57A H -0.1083(14) 0.5701(12) 0.7661(10) 0.049(5) Uiso 1 1 d . . . . .
H57B H 0.0011(15) 0.5309(14) 0.7894(11) 0.052(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 O1 1.9347(9) . ?
Sc1 N3 2.2882(10) . ?
Sc1 N2 2.1372(10) . ?
Sc1 N4 2.2384(10) . ?
Sc1 N1 2.0990(10) . ?
Sc1 C41 2.6811(12) . ?
K1 O2 2.8018(10) . ?
K1 O6 2.7569(9) . ?
K1 O7 2.8362(10) . ?
K1 O3 2.7932(10) . ?
K1 O4 2.8224(10) . ?
K1 O5 2.8666(11) . ?
K1 N6 3.0488(11) . ?
K1 N5 3.0830(12) . ?
O1 C3 1.3924(16) . ?
O2 C51 1.4298(17) . ?
O2 C50 1.4169(18) . ?
O6 C62 1.4194(17) . ?
O6 C63 1.4288(17) . ?
N3 C41 1.3261(17) . ?
N3 C43 1.4637(16) . ?
O7 C64 1.4317(17) . ?
O7 C65 1.4142(18) . ?
N2 C2 1.4006(16) . ?
N2 C19 1.4081(16) . ?
O3 C53 1.4249(19) . ?
O3 C52 1.4221(19) . ?
O4 C57 1.4165(19) . ?
O4 C56 1.4262(19) . ?
O5 C59 1.4218(18) . ?
O5 C58 1.4203(18) . ?
N4 C46 1.4546(16) . ?
N4 C41 1.3287(17) . ?
N6 C49 1.4689(19) . ?
N6 C61 1.4771(18) . ?
N6 C55 1.466(2) . ?
N1 C1 1.4066(16) . ?
N1 C7 1.4044(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.3484(18) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.492(2) . ?
N5 C60 1.469(2) . ?
N5 C54 1.4695(19) . ?
N5 C66 1.4676(19) . ?
C31 C35 1.513(2) . ?
C31 C6 1.5444(19) . ?
C31 C32 1.514(2) . ?
C31 C36 1.541(2) . ?
C25 H25 0.9800 . ?
C25 C20 1.517(2) . ?
C25 C27 1.528(2) . ?
C25 C26 1.531(2) . ?
C46 H46 0.9800 . ?
C46 C48 1.521(2) . ?
C46 C47 1.511(2) . ?
C20 C19 1.418(2) . ?
C20 C21 1.392(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5181(18) . ?
C13 H13 0.9800 . ?
C13 C15 1.530(2) . ?
C13 C8 1.522(2) . ?
C13 C14 1.536(2) . ?
C41 C42 1.5135(18) . ?
C16 H16 0.9800 . ?
C16 C12 1.5189(19) . ?
C16 C17 1.507(2) . ?
C16 C18 1.519(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(2) . ?
C10 C11 1.377(2) . ?
C35 C34 1.337(2) . ?
C35 C40 1.496(2) . ?
C19 C24 1.4195(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.502(2) . ?
C43 H43 0.9800 . ?
C43 C44 1.513(2) . ?
C43 C45 1.519(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.503(2) . ?
C34 C33 1.476(2) . ?
C34 C39 1.496(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.505(2) . ?
C12 C7 1.4225(19) . ?
C12 C11 1.3907(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.5210(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.507(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C32 C33 1.337(2) . ?
C32 C37 1.494(2) . ?
C7 C8 1.4178(19) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C8 C9 1.398(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C24 C28 1.516(2) . ?
C24 C23 1.397(2) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C33 C38 1.500(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.489(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C30 1.534(2) . ?
C28 C29 1.533(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.493(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.500(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.503(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C57 H57A 0.957(19) . ?
C57 H57B 0.978(19) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.368(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 H22 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 N3 123.83(4) . . ?
O1 Sc1 N2 104.31(4) . . ?
O1 Sc1 N4 98.74(4) . . ?
O1 Sc1 N1 109.50(4) . . ?
O1 Sc1 C41 117.40(4) . . ?
N3 Sc1 C41 29.63(4) . . ?
N2 Sc1 N3 97.06(4) . . ?
N2 Sc1 N4 153.60(4) . . ?
N2 Sc1 C41 124.77(4) . . ?
N4 Sc1 N3 58.81(4) . . ?
N4 Sc1 C41 29.63(4) . . ?
N1 Sc1 N3 124.03(4) . . ?
N1 Sc1 N2 84.28(4) . . ?
N1 Sc1 N4 100.11(4) . . ?
N1 Sc1 C41 111.50(4) . . ?
O2 K1 O7 129.26(3) . . ?
O2 K1 O4 97.68(3) . . ?
O2 K1 O5 134.06(3) . . ?
O2 K1 N6 60.17(3) . . ?
O2 K1 N5 120.12(3) . . ?
O6 K1 O2 100.13(3) . . ?
O6 K1 O7 61.44(3) . . ?
O6 K1 O3 136.69(3) . . ?
O6 K1 O4 92.97(3) . . ?
O6 K1 O5 119.60(3) . . ?
O6 K1 N6 59.60(3) . . ?
O6 K1 N5 121.01(3) . . ?
O7 K1 O5 91.86(3) . . ?
O7 K1 N6 120.90(3) . . ?
O7 K1 N5 59.77(3) . . ?
O3 K1 O2 60.14(3) . . ?
O3 K1 O7 99.67(3) . . ?
O3 K1 O4 125.72(3) . . ?
O3 K1 O5 98.14(3) . . ?
O3 K1 N6 120.15(3) . . ?
O3 K1 N5 60.07(3) . . ?
O4 K1 O7 127.92(3) . . ?
O4 K1 O5 60.69(3) . . ?
O4 K1 N6 59.76(3) . . ?
O4 K1 N5 119.27(3) . . ?
O5 K1 N6 120.22(3) . . ?
O5 K1 N5 58.84(3) . . ?
N6 K1 N5 179.00(3) . . ?
C3 O1 Sc1 140.68(8) . . ?
C51 O2 K1 114.41(8) . . ?
C50 O2 K1 118.64(9) . . ?
C50 O2 C51 111.83(11) . . ?
C62 O6 K1 118.76(8) . . ?
C62 O6 C63 112.09(11) . . ?
C63 O6 K1 115.72(8) . . ?
C41 N3 Sc1 91.83(8) . . ?
C41 N3 C43 120.91(11) . . ?
C43 N3 Sc1 141.05(8) . . ?
C64 O7 K1 109.19(8) . . ?
C65 O7 K1 115.78(8) . . ?
C65 O7 C64 112.08(11) . . ?
C2 N2 Sc1 96.54(7) . . ?
C2 N2 C19 116.74(10) . . ?
C19 N2 Sc1 146.64(8) . . ?
C53 O3 K1 115.01(8) . . ?
C52 O3 K1 116.64(8) . . ?
C52 O3 C53 111.89(12) . . ?
C57 O4 K1 111.42(9) . . ?
C57 O4 C56 112.14(12) . . ?
C56 O4 K1 117.91(9) . . ?
C59 O5 K1 112.73(9) . . ?
C58 O5 K1 112.19(8) . . ?
C58 O5 C59 112.24(12) . . ?
C46 N4 Sc1 142.23(9) . . ?
C41 N4 Sc1 93.97(7) . . ?
C41 N4 C46 123.41(11) . . ?
C49 N6 K1 108.35(8) . . ?
C49 N6 C61 109.65(11) . . ?
C61 N6 K1 109.58(8) . . ?
C55 N6 K1 108.72(8) . . ?
C55 N6 C49 110.59(12) . . ?
C55 N6 C61 109.93(12) . . ?
C1 N1 Sc1 97.68(7) . . ?
C7 N1 Sc1 140.91(8) . . ?
C7 N1 C1 119.22(10) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 N1 121.04(11) . . ?
C2 C1 H1 119.5 . . ?
N2 C2 H2 118.4 . . ?
C1 C2 N2 123.24(11) . . ?
C1 C2 H2 118.4 . . ?
O1 C3 H3A 109.0 . . ?
O1 C3 H3B 109.0 . . ?
O1 C3 C4 113.05(11) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
O2 C51 H51A 109.8 . . ?
O2 C51 H51B 109.8 . . ?
O2 C51 C52 109.27(12) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C60 N5 K1 110.40(8) . . ?
C60 N5 C54 109.31(12) . . ?
C54 N5 K1 107.89(8) . . ?
C66 N5 K1 107.82(8) . . ?
C66 N5 C60 110.78(12) . . ?
C66 N5 C54 110.59(12) . . ?
C35 C31 C6 112.81(12) . . ?
C35 C31 C32 102.46(11) . . ?
C35 C31 C36 110.09(12) . . ?
C32 C31 C6 111.69(11) . . ?
C32 C31 C36 110.94(12) . . ?
C36 C31 C6 108.76(12) . . ?
C20 C25 H25 107.6 . . ?
C20 C25 C27 108.91(12) . . ?
C20 C25 C26 115.12(13) . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 109.67(13) . . ?
C26 C25 H25 107.6 . . ?
N4 C46 H46 109.2 . . ?
N4 C46 C48 111.18(12) . . ?
N4 C46 C47 108.52(11) . . ?
C48 C46 H46 109.2 . . ?
C47 C46 H46 109.2 . . ?
C47 C46 C48 109.63(12) . . ?
C19 C20 C25 120.57(11) . . ?
C21 C20 C25 119.95(14) . . ?
C21 C20 C19 119.34(14) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.51(12) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 108.81(13) . . ?
C8 C13 H13 108.0 . . ?
C8 C13 C15 112.26(13) . . ?
C8 C13 C14 111.52(13) . . ?
C14 C13 H13 108.0 . . ?
N3 C41 Sc1 58.54(6) . . ?
N3 C41 N4 113.71(11) . . ?
N3 C41 C42 122.86(12) . . ?
N4 C41 Sc1 56.40(6) . . ?
N4 C41 C42 123.42(12) . . ?
C42 C41 Sc1 168.66(10) . . ?
C12 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C17 C16 C12 109.89(12) . . ?
C17 C16 C18 111.67(17) . . ?
C18 C16 H16 107.1 . . ?
C18 C16 C12 113.66(14) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.79(13) . . ?
C34 C35 C31 109.30(13) . . ?
C34 C35 C40 128.59(16) . . ?
C40 C35 C31 122.09(15) . . ?
N2 C19 C20 119.65(11) . . ?
N2 C19 C24 121.46(12) . . ?
C20 C19 C24 118.86(12) . . ?
O3 C53 H53A 109.9 . . ?
O3 C53 H53B 109.9 . . ?
O3 C53 C54 108.74(13) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
N3 C43 H43 108.5 . . ?
N3 C43 C44 110.56(11) . . ?
N3 C43 C45 109.67(11) . . ?
C44 C43 H43 108.5 . . ?
C44 C43 C45 110.90(12) . . ?
C45 C43 H43 108.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C62 H62A 110.0 . . ?
O6 C62 H62B 110.0 . . ?
O6 C62 C61 108.60(12) . . ?
H62A C62 H62B 108.4 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
C35 C34 C33 109.60(13) . . ?
C35 C34 C39 128.10(16) . . ?
C33 C34 C39 122.29(15) . . ?
O5 C59 H59A 110.1 . . ?
O5 C59 H59B 110.1 . . ?
O5 C59 C60 108.17(12) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C7 C12 C16 120.41(11) . . ?
C11 C12 C16 119.97(12) . . ?
C11 C12 C7 119.54(13) . . ?
C31 C6 H6A 108.4 . . ?
C31 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 C31 115.46(11) . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C4 C5 C6 112.81(11) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N6 C49 H49A 108.7 . . ?
N6 C49 H49B 108.7 . . ?
N6 C49 C50 114.11(12) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
O2 C50 C49 109.47(12) . . ?
O2 C50 H50A 109.8 . . ?
O2 C50 H50B 109.8 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C33 C32 C31 109.61(13) . . ?
C33 C32 C37 128.39(15) . . ?
C37 C32 C31 121.94(14) . . ?
N1 C7 C12 118.22(11) . . ?
N1 C7 C8 123.26(12) . . ?
C8 C7 C12 118.49(12) . . ?
N5 C60 C59 112.57(12) . . ?
N5 C60 H60A 109.1 . . ?
N5 C60 H60B 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
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 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C7 C8 C13 122.80(12) . . ?
C9 C8 C13 118.24(12) . . ?
C9 C8 C7 118.86(13) . . ?
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 . . ?
C19 C24 C28 122.44(12) . . ?
C23 C24 C19 118.78(15) . . ?
C23 C24 C28 118.74(14) . . ?
C10 C9 C8 122.26(14) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C10 C11 C12 121.81(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C34 C33 C38 122.90(15) . . ?
C32 C33 C34 109.01(13) . . ?
C32 C33 C38 128.08(15) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.49(16) . . ?
C22 C21 H21 119.3 . . ?
O6 C63 H63A 109.9 . . ?
O6 C63 H63B 109.9 . . ?
O6 C63 C64 108.72(12) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O7 C64 C63 109.14(11) . . ?
O7 C64 H64A 109.9 . . ?
O7 C64 H64B 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O3 C52 C51 108.91(13) . . ?
O3 C52 H52A 109.9 . . ?
O3 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C24 C28 H28 107.9 . . ?
C24 C28 C30 111.33(14) . . ?
C24 C28 C29 112.72(14) . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C30 108.85(13) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C58 H58A 109.9 . . ?
O5 C58 H58B 109.9 . . ?
O5 C58 C57 108.80(13) . . ?
H58A C58 H58B 108.3 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
N5 C54 C53 113.63(13) . . ?
N5 C54 H54A 108.8 . . ?
N5 C54 H54B 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
N6 C61 C62 113.32(12) . . ?
N6 C61 H61A 108.9 . . ?
N6 C61 H61B 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C65 H65A 109.9 . . ?
O7 C65 H65B 109.9 . . ?
O7 C65 C66 109.13(12) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
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 . . ?
N6 C55 H55A 108.9 . . ?
N6 C55 H55B 108.9 . . ?
N6 C55 C56 113.23(13) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
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 . . ?
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 . . ?
O4 C57 C58 108.82(14) . . ?
O4 C57 H57A 110.4(11) . . ?
O4 C57 H57B 109.6(11) . . ?
C58 C57 H57A 109.1(10) . . ?
C58 C57 H57B 111.0(11) . . ?
H57A C57 H57B 107.9(15) . . ?
N5 C66 C65 113.11(12) . . ?
N5 C66 H66A 109.0 . . ?
N5 C66 H66B 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 121.99(16) . . ?
C22 C23 H23 119.0 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.48(15) . . ?
C23 C22 H22 120.3 . . ?
O4 C56 C55 108.64(13) . . ?
O4 C56 H56A 110.0 . . ?
O4 C56 H56B 110.0 . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.3 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?

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 C3 C4 -125.61(12) . . . . ?
Sc1 N3 C41 N4 12.24(11) . . . . ?
Sc1 N3 C41 C42 -166.70(11) . . . . ?
Sc1 N3 C43 C44 -81.67(16) . . . . ?
Sc1 N3 C43 C45 40.93(19) . . . . ?
Sc1 N2 C2 C1 26.46(13) . . . . ?
Sc1 N2 C19 C20 49.8(2) . . . . ?
Sc1 N2 C19 C24 -128.15(14) . . . . ?
Sc1 N4 C46 C48 108.39(15) . . . . ?
Sc1 N4 C46 C47 -12.3(2) . . . . ?
Sc1 N4 C41 N3 -12.54(11) . . . . ?
Sc1 N4 C41 C42 166.39(11) . . . . ?
Sc1 N1 C1 C2 -30.86(13) . . . . ?
Sc1 N1 C7 C12 75.07(17) . . . . ?
Sc1 N1 C7 C8 -102.78(15) . . . . ?
K1 O2 C51 C52 50.28(15) . . . . ?
K1 O2 C50 C49 -50.60(15) . . . . ?
K1 O6 C62 C61 -56.74(14) . . . . ?
K1 O6 C63 C64 44.19(14) . . . . ?
K1 O7 C64 C63 55.87(13) . . . . ?
K1 O7 C65 C66 -56.85(14) . . . . ?
K1 O3 C53 C54 -60.73(14) . . . . ?
K1 O3 C52 C51 44.88(14) . . . . ?
K1 O4 C57 C58 55.84(15) . . . . ?
K1 O4 C56 C55 -52.21(16) . . . . ?
K1 O5 C59 C60 -64.88(13) . . . . ?
K1 O5 C58 C57 47.63(15) . . . . ?
K1 N6 C49 C50 -42.49(14) . . . . ?
K1 N6 C61 C62 -36.81(14) . . . . ?
K1 N6 C55 C56 -44.36(15) . . . . ?
K1 N5 C60 C59 -34.32(14) . . . . ?
K1 N5 C54 C53 -37.39(16) . . . . ?
K1 N5 C66 C65 -42.36(15) . . . . ?
O1 C3 C4 C5 -61.64(16) . . . . ?
O2 C51 C52 O3 -62.94(17) . . . . ?
O6 C62 C61 N6 61.98(16) . . . . ?
O6 C63 C64 O7 -68.64(15) . . . . ?
O7 C65 C66 N5 68.65(17) . . . . ?
N2 C19 C24 C28 1.64(19) . . . . ?
N2 C19 C24 C23 179.26(12) . . . . ?
O3 C53 C54 N5 67.13(18) . . . . ?
O5 C59 C60 N5 67.52(16) . . . . ?
O5 C58 C57 O4 -71.56(17) . . . . ?
N6 C49 C50 O2 63.66(18) . . . . ?
N6 C55 C56 O4 65.92(18) . . . . ?
N1 C1 C2 N2 2.90(19) . . . . ?
N1 C7 C8 C13 7.13(19) . . . . ?
N1 C7 C8 C9 -176.58(12) . . . . ?
C1 N1 C7 C12 -126.29(12) . . . . ?
C1 N1 C7 C8 55.85(16) . . . . ?
C2 N2 C19 C20 -126.04(12) . . . . ?
C2 N2 C19 C24 56.06(16) . . . . ?
C3 C4 C5 C6 -173.26(12) . . . . ?
C51 O2 C50 C49 172.85(13) . . . . ?
C31 C35 C34 C33 -1.79(16) . . . . ?
C31 C35 C34 C39 176.99(14) . . . . ?
C31 C6 C5 C4 -174.69(13) . . . . ?
C31 C32 C33 C34 -0.29(15) . . . . ?
C31 C32 C33 C38 178.34(13) . . . . ?
C25 C20 C19 N2 6.87(18) . . . . ?
C25 C20 C19 C24 -175.17(12) . . . . ?
C25 C20 C21 C22 174.45(15) . . . . ?
C46 N4 C41 Sc1 -174.28(14) . . . . ?
C46 N4 C41 N3 173.18(11) . . . . ?
C46 N4 C41 C42 -7.89(19) . . . . ?
C20 C19 C24 C28 -176.28(12) . . . . ?
C20 C19 C24 C23 1.34(19) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C13 C8 C9 C10 173.56(14) . . . . ?
C41 N3 C43 C44 135.20(13) . . . . ?
C41 N3 C43 C45 -102.20(14) . . . . ?
C41 N4 C46 C48 -80.95(16) . . . . ?
C41 N4 C46 C47 158.40(12) . . . . ?
C16 C12 C7 N1 1.01(17) . . . . ?
C16 C12 C7 C8 178.97(11) . . . . ?
C16 C12 C11 C10 176.95(13) . . . . ?
C35 C31 C6 C5 -56.21(17) . . . . ?
C35 C31 C32 C33 -0.71(14) . . . . ?
C35 C31 C32 C37 176.73(12) . . . . ?
C35 C34 C33 C32 1.35(16) . . . . ?
C35 C34 C33 C38 -177.37(13) . . . . ?
C19 N2 C2 C1 -155.87(12) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
C19 C24 C28 C30 -109.80(15) . . . . ?
C19 C24 C28 C29 127.55(15) . . . . ?
C19 C24 C23 C22 -2.7(2) . . . . ?
C53 O3 C52 C51 -179.78(12) . . . . ?
C43 N3 C41 Sc1 157.83(13) . . . . ?
C43 N3 C41 N4 170.07(11) . . . . ?
C43 N3 C41 C42 -8.87(19) . . . . ?
C62 O6 C63 C64 -175.29(12) . . . . ?
C59 O5 C58 C57 175.78(13) . . . . ?
C12 C7 C8 C13 -170.72(12) . . . . ?
C12 C7 C8 C9 5.57(18) . . . . ?
C6 C31 C35 C34 121.78(13) . . . . ?
C6 C31 C35 C40 -59.72(18) . . . . ?
C6 C31 C32 C33 -121.72(13) . . . . ?
C6 C31 C32 C37 55.72(17) . . . . ?
C49 N6 C61 C62 81.99(15) . . . . ?
C49 N6 C55 C56 -163.19(13) . . . . ?
C50 O2 C51 C52 -171.24(13) . . . . ?
C32 C31 C35 C34 1.55(14) . . . . ?
C32 C31 C35 C40 -179.95(13) . . . . ?
C32 C31 C6 C5 58.57(17) . . . . ?
C7 N1 C1 C2 162.54(12) . . . . ?
C7 C12 C11 C10 0.2(2) . . . . ?
C7 C8 C9 C10 -2.9(2) . . . . ?
C60 N5 C54 C53 -157.47(14) . . . . ?
C60 N5 C66 C65 78.54(16) . . . . ?
C15 C13 C8 C7 -115.41(15) . . . . ?
C15 C13 C8 C9 68.28(17) . . . . ?
C24 C23 C22 C21 2.0(3) . . . . ?
C9 C10 C11 C12 2.6(2) . . . . ?
C11 C10 C9 C8 -1.2(2) . . . . ?
C11 C12 C7 N1 177.74(11) . . . . ?
C11 C12 C7 C8 -4.30(18) . . . . ?
C21 C20 C19 N2 -177.29(12) . . . . ?
C21 C20 C19 C24 0.67(19) . . . . ?
C63 O6 C62 C61 164.06(12) . . . . ?
C64 O7 C65 C66 177.00(12) . . . . ?
C52 O3 C53 C54 163.16(12) . . . . ?
C28 C24 C23 C22 174.97(16) . . . . ?
C58 O5 C59 C60 167.26(13) . . . . ?
C54 N5 C60 C59 84.21(15) . . . . ?
C54 N5 C66 C65 -160.10(13) . . . . ?
C61 N6 C49 C50 -162.05(13) . . . . ?
C61 N6 C55 C56 75.60(16) . . . . ?
C27 C25 C20 C19 78.00(15) . . . . ?
C27 C25 C20 C21 -97.81(15) . . . . ?
C36 C31 C35 C34 -116.52(14) . . . . ?
C36 C31 C35 C40 61.98(18) . . . . ?
C36 C31 C6 C5 -178.65(14) . . . . ?
C36 C31 C32 C33 116.76(14) . . . . ?
C36 C31 C32 C37 -65.80(17) . . . . ?
C65 O7 C64 C63 -174.48(12) . . . . ?
C17 C16 C12 C7 92.62(18) . . . . ?
C17 C16 C12 C11 -84.11(19) . . . . ?
C55 N6 C49 C50 76.57(16) . . . . ?
C55 N6 C61 C62 -156.24(13) . . . . ?
C37 C32 C33 C34 -177.52(13) . . . . ?
C37 C32 C33 C38 1.1(2) . . . . ?
C39 C34 C33 C32 -177.52(13) . . . . ?
C39 C34 C33 C38 3.8(2) . . . . ?
C57 O4 C56 C55 176.37(14) . . . . ?
C66 N5 C60 C59 -153.68(13) . . . . ?
C66 N5 C54 C53 80.30(16) . . . . ?
C26 C25 C20 C19 -158.38(13) . . . . ?
C26 C25 C20 C21 25.80(19) . . . . ?
C23 C24 C28 C30 72.58(18) . . . . ?
C23 C24 C28 C29 -50.07(19) . . . . ?
C14 C13 C8 C7 122.19(14) . . . . ?
C14 C13 C8 C9 -54.13(17) . . . . ?
C56 O4 C57 C58 -169.54(13) . . . . ?
C40 C35 C34 C33 179.83(14) . . . . ?
C40 C35 C34 C39 -1.4(3) . . . . ?
C18 C16 C12 C7 -141.43(15) . . . . ?
C18 C16 C12 C11 41.84(19) . . . . ?

_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 0.064 0.382 0.840 28.9 0.0 ?
2 -0.064 0.618 0.160 28.9 0.0 ?
3 0.298 0.079 0.889 10.8 0.4 ?
4 0.702 0.921 0.111 10.8 0.4 ?

_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 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.872
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 2210610'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_14                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: Some reflections below Theta(min) are ignored because they are affected by beamstop.
;
# Added during the CSD deposition process: Monday 03 October 2022 04:49 AM
# end Validation Reply Form

_audit_creation_date             2022-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 N2 Sc, C18 H36 K N2 O6'
_chemical_formula_sum            'C44 H76 K N4 O6 Sc'
_chemical_formula_weight         841.14
_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'
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                   16.0903(3)
_cell_length_b                   17.1168(4)
_cell_length_c                   17.4633(3)
_cell_angle_alpha                100.677(2)
_cell_angle_beta                 96.7050(10)
_cell_angle_gamma                93.635(2)
_cell_volume                     4676.20(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36438
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.5760
_cell_measurement_theta_min      2.5740
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81483
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_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            87215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.405
_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    -40.00  26.00   0.50    3.46    --   -6.00 -77.00  60.00  132
  2  ω    -67.00   9.00   0.50    3.46    --   -6.00 -57.00-180.00  152
  3  ω    -35.00  64.00   0.50    3.46    --   -6.00  38.00 150.00  198
  4  ω     10.00  82.00   0.50    3.46    --   -6.00  38.00-120.00  144
  5  ω    -24.00  83.00   0.50    3.46    --   -6.00  57.00-180.00  214
  6  ω     -1.00  81.00   0.50    3.46    --    6.00  38.00 -60.00  164
  7  ω    -23.00  73.00   0.50    3.46    --    6.00  38.00  60.00  192
  8  ω    -61.00 -36.00   0.50    3.46    --    6.00 -57.00-150.00   50
  9  ω    -29.00  -4.00   0.50    3.46    --    6.00 -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      0.0187866000
_diffrn_orient_matrix_UB_12      0.0075042000
_diffrn_orient_matrix_UB_13      0.0397649000
_diffrn_orient_matrix_UB_21      0.0012207000
_diffrn_orient_matrix_UB_22      -0.0416189000
_diffrn_orient_matrix_UB_23      -0.0016212000
_diffrn_orient_matrix_UB_31      0.0403827000
_diffrn_orient_matrix_UB_32      0.0018363000
_diffrn_orient_matrix_UB_33      -0.0124224000
_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                14445
_reflns_number_total             16502
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         16502
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.033
_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)+(0.0433P)²+1.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0887
_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. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C47' \\sim C46' \\sim C45' \\sim C52' \\sim C51' \\sim C50' \\sim C49' \\sim
C48': within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C34 \\sim C33: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C51')=Sof(H51')=Sof(C52')=Sof(H52')=Sof(C50')=Sof(H50')=Sof(C45')=
 Sof(H45')=Sof(C46')=Sof(H46')=Sof(C49')=Sof(H49')=Sof(C47')=Sof(H47')=
 Sof(C48')=Sof(H48')=1-FVAR(1)
 Sof(C47)=Sof(H47)=Sof(C51)=Sof(H51)=Sof(C48)=Sof(H48)=Sof(C46)=Sof(H46)=
 Sof(C50)=Sof(H50)=Sof(C52)=Sof(H52)=Sof(C45)=Sof(H45)=Sof(C49)=Sof(H49)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C58(H58), C4(H4), C55(H55), C1(H1), C3(H3), C2(H2),
 C47(H47), C46(H46), C46'(H46'), C47'(H47')
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C76(H76A,H76B), C41(H41A,H41B), C75(H75A,H75B), C88(H88A,
 H88B), C74(H74A,H74B), C73(H73A,H73B), C87(H87A,H87B), C27(H27A,H27B),
 C82(H82A,H82B), C84(H84A,H84B), C72(H72A,H72B), C81(H81A,H81B), C33(H33A,H33B),
  C30(H30A,H30B), C28(H28A,H28B), C31(H31A,H31B), C77(H77A,H77B), C71(H71A,
 H71B), C83(H83A,H83B), C40(H40A,H40B), C44(H44A,H44B), C32(H32A,H32B),
 C43(H43A,H43B), C35(H35A,H35B), C78(H78A,H78B), C36(H36A,H36B), C85(H85A,H85B),
  C34(H34A,H34B), C29(H29A,H29B), C38(H38A,H38B), C80(H80A,H80B), C39(H39A,
 H39B), C86(H86A,H86B), C37(H37A,H37B), C79(H79A,H79B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C51(H51), C48(H48), C8(H8), C50(H50), C52(H52),
 C45(H45), C49(H49), C51'(H51'), C52'(H52'), C50'(H50'), C45'(H45'), C49'(H49'),
  C48'(H48')
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C68(H68A,H68B,
 H68C), C54(H54A,H54B,H54C), C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C12(H12A,
 H12B,H12C), C67(H67A,H67B,H67C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C),
 C66(H66A,H66B,H66C), C57(H57A,H57B,H57C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C56(H56A,H56B,H56C), C59(H59A,
 H59B,H59C), C24(H24A,H24B,H24C)
;
_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 0.26335(2) 0.57467(2) 0.39536(2) 0.02426(7) Uani 1 1 d . . . . .
Sc2 Sc 0.77101(2) 0.89082(2) 0.06031(2) 0.02594(7) Uani 1 1 d . . . . .
K2 K 0.74405(2) 0.91880(2) 0.55825(2) 0.02964(8) Uani 1 1 d . . . . .
K1 K 0.73337(2) 0.36493(2) 0.14773(2) 0.03154(8) Uani 1 1 d . . . . .
O8 O 0.68090(6) 0.97462(6) 0.42275(6) 0.0328(2) Uani 1 1 d . . . . .
O7 O 0.81982(7) 1.05892(6) 0.52488(6) 0.0362(2) Uani 1 1 d . . . . .
O6 O 0.61086(7) 0.34727(7) 0.01391(6) 0.0389(3) Uani 1 1 d . . . . .
O5 O 0.77863(7) 0.31458(7) -0.00622(7) 0.0400(3) Uani 1 1 d . . . . .
O1 O 0.78302(8) 0.23520(7) 0.21591(7) 0.0451(3) Uani 1 1 d . . . . .
O11 O 0.89394(7) 0.83450(7) 0.57818(7) 0.0456(3) Uani 1 1 d . . . . .
O2 O 0.63242(8) 0.30223(7) 0.25053(7) 0.0470(3) Uani 1 1 d . . . . .
O12 O 0.73827(7) 0.75548(7) 0.49462(7) 0.0443(3) Uani 1 1 d . . . . .
O10 O 0.58870(8) 0.90691(8) 0.62246(7) 0.0468(3) Uani 1 1 d . . . . .
O4 O 0.71701(8) 0.53052(7) 0.19975(7) 0.0489(3) Uani 1 1 d . . . . .
N2 N 0.14574(7) 0.63372(7) 0.37030(7) 0.0283(3) Uani 1 1 d . . . . .
N6 N 0.73733(8) 0.76474(7) 0.06285(7) 0.0291(3) Uani 1 1 d . . . . .
N5 N 0.65268(8) 0.85774(7) 0.10602(7) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.87802(8) 0.47180(8) 0.20190(9) 0.0573(4) Uani 1 1 d . . . . .
N1 N 0.20914(7) 0.57004(7) 0.27229(7) 0.0266(3) Uani 1 1 d . . . . .
O9 O 0.73981(9) 0.97210(9) 0.71890(7) 0.0548(3) Uani 1 1 d . . . . .
N8 N 0.58718(8) 0.83490(8) 0.45483(8) 0.0380(3) Uani 1 1 d . . . . .
C9 C 0.16198(8) 0.62928(9) 0.29656(9) 0.0271(3) Uani 1 1 d . . . . .
N3 N 0.56195(9) 0.42211(10) 0.16583(8) 0.0431(3) Uani 1 1 d . . . . .
N7 N 0.90255(9) 1.00098(9) 0.66255(9) 0.0467(4) Uani 1 1 d . . . . .
N4 N 0.90374(9) 0.30795(10) 0.12833(10) 0.0490(4) Uani 1 1 d . . . . .
C11 C 0.23369(9) 0.55736(9) 0.19279(8) 0.0298(3) Uani 1 1 d . . . . .
H11 H 0.261538 0.607342 0.184972 0.036 Uiso 1 1 calc R U . . .
C53 C 0.68072(9) 0.78694(9) 0.11108(8) 0.0294(3) Uani 1 1 d . . . . .
C17 C 0.29523(10) 0.43286(9) 0.40754(9) 0.0314(3) Uani 1 1 d . . . . .
C21 C 0.21073(10) 0.42780(9) 0.37195(9) 0.0315(3) Uani 1 1 d . . . . .
C14 C 0.09686(10) 0.69685(10) 0.40668(10) 0.0353(4) Uani 1 1 d . . . . .
H14 H 0.121604 0.748411 0.399562 0.042 Uiso 1 1 calc R U . . .
C18 C 0.29963(10) 0.47627(9) 0.48532(9) 0.0348(3) Uani 1 1 d . . . . .
C20 C 0.16336(10) 0.46868(9) 0.42716(10) 0.0355(4) Uani 1 1 d . . . . .
C63 C 0.67095(10) 0.90864(10) -0.05755(9) 0.0337(3) Uani 1 1 d . . . . .
C61 C 0.80430(10) 0.97002(10) -0.04390(9) 0.0348(3) Uani 1 1 d . . . . .
C10 C 0.13613(10) 0.69002(10) 0.24730(10) 0.0369(4) Uani 1 1 d . . . . .
H10A H 0.133687 0.740680 0.281083 0.055 Uiso 1 1 calc R U . . .
H10B H 0.081846 0.672626 0.217834 0.055 Uiso 1 1 calc R U . . .
H10C H 0.176477 0.695246 0.211773 0.055 Uiso 1 1 calc R U . . .
C62 C 0.72049(10) 0.98240(10) -0.02996(9) 0.0342(3) Uani 1 1 d . . . . .
C58 C 0.77280(10) 0.68768(9) 0.06037(9) 0.0345(3) Uani 1 1 d . . . . .
H58 H 0.796353 0.683829 0.113747 0.041 Uiso 1 1 calc R U . . .
C65 C 0.80653(10) 0.88831(10) -0.07832(9) 0.0355(4) Uani 1 1 d . . . . .
C4 C 0.41988(10) 0.60865(10) 0.34773(10) 0.0394(4) Uani 1 1 d . . . . .
H4 H 0.444752 0.559963 0.325896 0.047 Uiso 1 1 calc R U . . .
C19 C 0.21819(11) 0.49914(9) 0.49713(9) 0.0377(4) Uani 1 1 d . . . . .
C42 C 0.70848(11) 0.28610(11) -0.06408(9) 0.0412(4) Uani 1 1 d . . . . .
H42A H 0.684402 0.235283 -0.056095 0.049 Uiso 1 1 calc R U . . .
H42B H 0.726057 0.278272 -0.116034 0.049 Uiso 1 1 calc R U . . .
C26 C 0.17438(12) 0.38162(10) 0.29209(10) 0.0451(4) Uani 1 1 d . . . . .
H26A H 0.153035 0.417732 0.260127 0.068 Uiso 1 1 calc R U . . .
H26B H 0.129546 0.343979 0.297275 0.068 Uiso 1 1 calc R U . . .
H26C H 0.217308 0.353626 0.267814 0.068 Uiso 1 1 calc R U . . .
C76 C 0.57626(11) 0.86670(11) 0.38175(10) 0.0449(4) Uani 1 1 d . . . . .
H76A H 0.518927 0.852585 0.356526 0.054 Uiso 1 1 calc R U . . .
H76B H 0.613175 0.841546 0.346294 0.054 Uiso 1 1 calc R U . . .
C13 C 0.15929(11) 0.53122(11) 0.12789(10) 0.0424(4) Uani 1 1 d . . . . .
H13A H 0.132475 0.481373 0.133855 0.064 Uiso 1 1 calc R U . . .
H13B H 0.179018 0.524879 0.077483 0.064 Uiso 1 1 calc R U . . .
H13C H 0.119723 0.571007 0.131639 0.064 Uiso 1 1 calc R U . . .
C41 C 0.64495(11) 0.34542(11) -0.05779(9) 0.0404(4) Uani 1 1 d . . . . .
H41A H 0.670932 0.397795 -0.059044 0.048 Uiso 1 1 calc R U . . .
H41B H 0.600572 0.330877 -0.101796 0.048 Uiso 1 1 calc R U . . .
C75 C 0.59446(10) 0.95518(11) 0.39459(10) 0.0411(4) Uani 1 1 d . . . . .
H75A H 0.580804 0.973450 0.345632 0.049 Uiso 1 1 calc R U . . .
H75B H 0.560588 0.981199 0.432561 0.049 Uiso 1 1 calc R U . . .
C55 C 0.59072(11) 0.88995(11) 0.15632(10) 0.0412(4) Uani 1 1 d . . . . .
H55 H 0.609228 0.884445 0.210399 0.049 Uiso 1 1 calc R U . . .
C64 C 0.72422(10) 0.85103(10) -0.08713(9) 0.0351(3) Uani 1 1 d . . . . .
C68 C 0.57739(10) 0.89359(12) -0.06340(11) 0.0455(4) Uani 1 1 d . . . . .
H68A H 0.563853 0.846501 -0.043255 0.068 Uiso 1 1 calc R U . . .
H68B H 0.553150 0.886193 -0.117422 0.068 Uiso 1 1 calc R U . . .
H68C H 0.555259 0.938439 -0.033281 0.068 Uiso 1 1 calc R U . . .
C54 C 0.65660(11) 0.73964(10) 0.17138(10) 0.0409(4) Uani 1 1 d . . . . .
H54A H 0.700286 0.706169 0.182640 0.061 Uiso 1 1 calc R U . . .
H54B H 0.605133 0.707098 0.151063 0.061 Uiso 1 1 calc R U . . .
H54C H 0.649063 0.775629 0.218710 0.061 Uiso 1 1 calc R U . . .
C88 C 0.59635(12) 0.74868(11) 0.43533(12) 0.0505(5) Uani 1 1 d . . . . .
H88A H 0.558325 0.725296 0.388218 0.061 Uiso 1 1 calc R U . . .
H88B H 0.580411 0.723979 0.477789 0.061 Uiso 1 1 calc R U . . .
C15 C 0.10064(11) 0.69786(11) 0.49389(10) 0.0445(4) Uani 1 1 d . . . . .
H15A H 0.072024 0.649607 0.501769 0.067 Uiso 1 1 calc R U . . .
H15B H 0.074055 0.742953 0.518176 0.067 Uiso 1 1 calc R U . . .
H15C H 0.158236 0.701641 0.517037 0.067 Uiso 1 1 calc R U . . .
C74 C 0.70627(11) 1.05591(10) 0.42482(10) 0.0410(4) Uani 1 1 d . . . . .
H74A H 0.678953 1.089908 0.463340 0.049 Uiso 1 1 calc R U . . .
H74B H 0.690478 1.069286 0.373805 0.049 Uiso 1 1 calc R U . . .
C60 C 0.70680(12) 0.61737(10) 0.02798(11) 0.0454(4) Uani 1 1 d . . . . .
H60A H 0.662294 0.619954 0.060258 0.068 Uiso 1 1 calc R U . . .
H60B H 0.732313 0.568196 0.028204 0.068 Uiso 1 1 calc R U . . .
H60C H 0.684386 0.619843 -0.024847 0.068 Uiso 1 1 calc R U . . .
C5 C 0.40999(10) 0.65983(11) 0.29378(10) 0.0428(4) Uani 1 1 d . . . . .
H5 H 0.430955 0.640471 0.247160 0.051 Uiso 1 1 calc R U . . .
C1 C 0.31707(11) 0.72340(12) 0.47199(11) 0.0493(5) Uani 1 1 d . . . . .
H1 H 0.288764 0.739960 0.518342 0.059 Uiso 1 1 calc R U . . .
C73 C 0.79913(11) 1.06853(11) 0.44619(10) 0.0430(4) Uani 1 1 d . . . . .
H73A H 0.826047 1.030225 0.411156 0.052 Uiso 1 1 calc R U . . .
H73B H 0.818942 1.121750 0.440943 0.052 Uiso 1 1 calc R U . . .
C12 C 0.29554(10) 0.49339(10) 0.18466(9) 0.0366(4) Uani 1 1 d . . . . .
H12A H 0.338026 0.504134 0.229571 0.055 Uiso 1 1 calc R U . . .
H12B H 0.321347 0.493724 0.137842 0.055 Uiso 1 1 calc R U . . .
H12C H 0.266215 0.442035 0.181451 0.055 Uiso 1 1 calc R U . . .
C87 C 0.68410(12) 0.73088(11) 0.42229(12) 0.0507(5) Uani 1 1 d . . . . .
H87A H 0.685800 0.674133 0.403212 0.061 Uiso 1 1 calc R U . . .
H87B H 0.702586 0.759098 0.383131 0.061 Uiso 1 1 calc R U . . .
C3 C 0.41188(10) 0.61354(10) 0.42745(11) 0.0403(4) Uani 1 1 d . . . . .
H3 H 0.442780 0.574500 0.451083 0.048 Uiso 1 1 calc R U . . .
C67 C 0.68928(12) 1.06168(11) 0.00077(12) 0.0474(4) Uani 1 1 d . . . . .
H67A H 0.632744 1.053573 0.012068 0.071 Uiso 1 1 calc R U . . .
H67B H 0.690468 1.094619 -0.038061 0.071 Uiso 1 1 calc R U . . .
H67C H 0.724690 1.087449 0.047940 0.071 Uiso 1 1 calc R U . . .
C2 C 0.37025(11) 0.66299(11) 0.48104(10) 0.0447(4) Uani 1 1 d . . . . .
H2 H 0.378929 0.652589 0.534603 0.054 Uiso 1 1 calc R U . . .
C22 C 0.36555(11) 0.39164(11) 0.37247(12) 0.0464(4) Uani 1 1 d . . . . .
H22A H 0.353678 0.381469 0.316183 0.070 Uiso 1 1 calc R U . . .
H22B H 0.370788 0.342031 0.390026 0.070 Uiso 1 1 calc R U . . .
H22C H 0.417128 0.425075 0.388792 0.070 Uiso 1 1 calc R U . . .
C47 C 0.8682(3) 0.9902(4) 0.1426(3) 0.0374(12) Uani 0.796(10) 1 d . U P A 1
H47 H 0.875886 1.039091 0.121609 0.045 Uiso 0.796(10) 1 calc R U P A 1
C27 C 0.52879(12) 0.39280(13) 0.23161(12) 0.0531(5) Uani 1 1 d . . . . .
H27A H 0.468728 0.397473 0.227237 0.064 Uiso 1 1 calc R U . . .
H27B H 0.554232 0.426706 0.280615 0.064 Uiso 1 1 calc R U . . .
C16 C 0.00485(11) 0.68638(13) 0.37071(12) 0.0537(5) Uani 1 1 d . . . . .
H16A H 0.001115 0.689450 0.316091 0.081 Uiso 1 1 calc R U . . .
H16B H -0.024739 0.727795 0.397619 0.081 Uiso 1 1 calc R U . . .
H16C H -0.019752 0.635309 0.375763 0.081 Uiso 1 1 calc R U . . .
C6 C 0.37681(11) 0.73149(11) 0.29347(11) 0.0448(4) Uani 1 1 d . . . . .
H6 H 0.388204 0.754147 0.250945 0.054 Uiso 1 1 calc R U . . .
C66 C 0.87526(11) 1.03402(11) -0.03480(11) 0.0463(4) Uani 1 1 d . . . . .
H66A H 0.881464 1.065634 0.017357 0.069 Uiso 1 1 calc R U . . .
H66B H 0.863199 1.067500 -0.072420 0.069 Uiso 1 1 calc R U . . .
H66C H 0.926392 1.009767 -0.043518 0.069 Uiso 1 1 calc R U . . .
C82 C 0.51347(11) 0.84870(12) 0.49653(11) 0.0487(4) Uani 1 1 d . . . . .
H82A H 0.467553 0.809767 0.470789 0.058 Uiso 1 1 calc R U . . .
H82B H 0.496130 0.901243 0.492714 0.058 Uiso 1 1 calc R U . . .
C57 C 0.58478(13) 0.97769(12) 0.15474(12) 0.0534(5) Uani 1 1 d . . . . .
H57A H 0.639165 1.006102 0.171552 0.080 Uiso 1 1 calc R U . . .
H57B H 0.546057 0.998804 0.189438 0.080 Uiso 1 1 calc R U . . .
H57C H 0.565356 0.983725 0.102225 0.080 Uiso 1 1 calc R U . . .
C69 C 0.69464(13) 0.76706(11) -0.12830(10) 0.0485(4) Uani 1 1 d . . . . .
H69A H 0.742146 0.738734 -0.141775 0.073 Uiso 1 1 calc R U . . .
H69B H 0.657581 0.768167 -0.175265 0.073 Uiso 1 1 calc R U . . .
H69C H 0.665287 0.740658 -0.094143 0.073 Uiso 1 1 calc R U . . .
C7 C 0.32962(12) 0.77748(11) 0.34348(13) 0.0509(5) Uani 1 1 d . . . . .
H7 H 0.313261 0.822592 0.325192 0.061 Uiso 1 1 calc R U . . .
C51 C 0.8706(3) 0.8258(3) 0.2543(3) 0.0414(11) Uani 0.796(10) 1 d . U P A 1
H51 H 0.878428 0.789401 0.287432 0.050 Uiso 0.796(10) 1 calc R U P A 1
C48 C 0.8076(4) 0.9930(3) 0.1940(3) 0.0394(11) Uani 0.796(10) 1 d . U P A 1
H48 H 0.772966 1.033902 0.189874 0.047 Uiso 0.796(10) 1 calc R U P A 1
C84 C 0.94811(13) 0.86411(13) 0.64876(13) 0.0586(5) Uani 1 1 d . . . . .
H84A H 0.997585 0.834563 0.649964 0.070 Uiso 1 1 calc R U . . .
H84B H 0.919677 0.857124 0.693359 0.070 Uiso 1 1 calc R U . . .
C70 C 0.88228(12) 0.85087(12) -0.10609(11) 0.0510(5) Uani 1 1 d . . . . .
H70A H 0.931814 0.875636 -0.072044 0.076 Uiso 1 1 calc R U . . .
H70B H 0.886594 0.858166 -0.158722 0.076 Uiso 1 1 calc R U . . .
H70C H 0.876866 0.794866 -0.105259 0.076 Uiso 1 1 calc R U . . .
C72 C 0.90763(11) 1.07020(11) 0.55028(12) 0.0478(4) Uani 1 1 d . . . . .
H72A H 0.931108 1.118365 0.536157 0.057 Uiso 1 1 calc R U . . .
H72B H 0.934906 1.025430 0.524709 0.057 Uiso 1 1 calc R U . . .
C8 C 0.30124(11) 0.77138(11) 0.41477(13) 0.0534(5) Uani 1 1 d . . . . .
H8 H 0.262300 0.807789 0.428058 0.064 Uiso 1 1 calc R U . . .
C25 C 0.06945(11) 0.47123(12) 0.41303(13) 0.0528(5) Uani 1 1 d . . . . .
H25A H 0.051719 0.507994 0.455284 0.079 Uiso 1 1 calc R U . . .
H25B H 0.042481 0.418984 0.410500 0.079 Uiso 1 1 calc R U . . .
H25C H 0.054316 0.488333 0.364320 0.079 Uiso 1 1 calc R U . . .
C81 C 0.52951(12) 0.84314(12) 0.58144(12) 0.0517(5) Uani 1 1 d . . . . .
H81A H 0.477357 0.845977 0.604231 0.062 Uiso 1 1 calc R U . . .
H81B H 0.551217 0.792430 0.586234 0.062 Uiso 1 1 calc R U . . .
C46 C 0.9182(2) 0.9297(3) 0.1123(3) 0.0383(11) Uani 0.796(10) 1 d . U P A 1
H46 H 0.952212 0.944338 0.073336 0.046 Uiso 0.796(10) 1 calc R U P A 1
C33 C 0.56849(13) 0.50960(13) 0.18220(12) 0.0560(5) Uani 1 1 d . U . . .
H33A H 0.518942 0.527585 0.204474 0.067 Uiso 1 1 calc R U . . .
H33B H 0.569367 0.528151 0.133049 0.067 Uiso 1 1 calc R U . . .
C30 C 0.74266(15) 0.22343(13) 0.28180(12) 0.0597(5) Uani 1 1 d . . . . .
H30A H 0.763667 0.265094 0.326832 0.072 Uiso 1 1 calc R U . . .
H30B H 0.754948 0.172440 0.295090 0.072 Uiso 1 1 calc R U . . .
C50 C 0.8153(3) 0.8821(3) 0.27830(18) 0.0396(9) Uani 0.796(10) 1 d . U P A 1
H50 H 0.792449 0.873444 0.322855 0.048 Uiso 0.796(10) 1 calc R U P A 1
C28 C 0.54442(12) 0.30837(13) 0.23471(14) 0.0588(5) Uani 1 1 d . . . . .
H28A H 0.516131 0.291153 0.275602 0.071 Uiso 1 1 calc R U . . .
H28B H 0.522136 0.274049 0.184923 0.071 Uiso 1 1 calc R U . . .
C31 C 0.87007(12) 0.22642(12) 0.22801(12) 0.0542(5) Uani 1 1 d . . . . .
H31A H 0.879147 0.175552 0.243085 0.065 Uiso 1 1 calc R U . . .
H31B H 0.897402 0.268513 0.270108 0.065 Uiso 1 1 calc R U . . .
C77 C 0.88564(14) 1.01687(14) 0.74499(11) 0.0630(6) Uani 1 1 d . . . . .
H77A H 0.925093 1.060074 0.774749 0.076 Uiso 1 1 calc R U . . .
H77B H 0.894978 0.969777 0.767221 0.076 Uiso 1 1 calc R U . . .
C71 C 0.92281(13) 1.07692(12) 0.63776(12) 0.0580(5) Uani 1 1 d . . . . .
H71A H 0.981349 1.094864 0.656173 0.070 Uiso 1 1 calc R U . . .
H71B H 0.888947 1.116890 0.662232 0.070 Uiso 1 1 calc R U . . .
C23 C 0.37464(13) 0.48680(12) 0.54739(11) 0.0536(5) Uani 1 1 d . . . . .
H23A H 0.425128 0.489620 0.523297 0.080 Uiso 1 1 calc R U . . .
H23B H 0.373983 0.442307 0.573725 0.080 Uiso 1 1 calc R U . . .
H23C H 0.372730 0.535210 0.584798 0.080 Uiso 1 1 calc R U . . .
C52 C 0.9169(2) 0.8124(2) 0.1908(3) 0.0441(11) Uani 0.796(10) 1 d . U P A 1
H52 H 0.943249 0.765367 0.187490 0.053 Uiso 0.796(10) 1 calc R U P A 1
C83 C 0.97359(12) 0.95070(13) 0.65414(13) 0.0587(5) Uani 1 1 d . . . . .
H83A H 1.016554 0.968601 0.698896 0.070 Uiso 1 1 calc R U . . .
H83B H 0.997828 0.957474 0.607221 0.070 Uiso 1 1 calc R U . . .
C40 C 0.54508(12) 0.39857(15) 0.01949(11) 0.0590(6) Uani 1 1 d . . . . .
H40A H 0.503226 0.383398 -0.026531 0.071 Uiso 1 1 calc R U . . .
H40B H 0.567159 0.453228 0.022244 0.071 Uiso 1 1 calc R U . . .
C45 C 0.9327(3) 0.8537(3) 0.1308(3) 0.0439(11) Uani 0.796(10) 1 d . U P A 1
H45 H 0.959856 0.823249 0.093144 0.053 Uiso 0.796(10) 1 calc R U P A 1
C44 C 0.91821(12) 0.29857(15) 0.04552(13) 0.0632(6) Uani 1 1 d . . . . .
H44A H 0.964377 0.265484 0.037383 0.076 Uiso 1 1 calc R U . . .
H44B H 0.934991 0.350578 0.035010 0.076 Uiso 1 1 calc R U . . .
C32 C 0.90701(12) 0.23051(13) 0.15350(14) 0.0578(5) Uani 1 1 d . . . . .
H32A H 0.965198 0.218526 0.160716 0.069 Uiso 1 1 calc R U . . .
H32B H 0.877355 0.189445 0.111688 0.069 Uiso 1 1 calc R U . . .
C43 C 0.84346(13) 0.26214(13) -0.01209(12) 0.0560(5) Uani 1 1 d . . . . .
H43A H 0.858585 0.253230 -0.064992 0.067 Uiso 1 1 calc R U . . .
H43B H 0.824145 0.211106 -0.000904 0.067 Uiso 1 1 calc R U . . .
C35 C 0.79216(16) 0.57437(12) 0.24204(13) 0.0651(6) Uani 1 1 d . U . . .
H35A H 0.801483 0.562434 0.294384 0.078 Uiso 1 1 calc R U . . .
H35B H 0.786846 0.631172 0.247082 0.078 Uiso 1 1 calc R U . . .
C78 C 0.79772(14) 1.03871(14) 0.75367(11) 0.0630(6) Uani 1 1 d . . . . .
H78A H 0.791887 1.054567 0.808929 0.076 Uiso 1 1 calc R U . . .
H78B H 0.786154 1.083366 0.728221 0.076 Uiso 1 1 calc R U . . .
C56 C 0.50360(12) 0.84537(15) 0.12976(15) 0.0661(6) Uani 1 1 d . . . . .
H56A H 0.484159 0.851540 0.077290 0.099 Uiso 1 1 calc R U . . .
H56B H 0.465188 0.866875 0.164604 0.099 Uiso 1 1 calc R U . . .
H56C H 0.506836 0.789744 0.130717 0.099 Uiso 1 1 calc R U . . .
C36 C 0.86390(14) 0.55207(12) 0.19923(15) 0.0665(6) Uani 1 1 d . U . . .
H36A H 0.851761 0.558180 0.145038 0.080 Uiso 1 1 calc R U . . .
H36B H 0.913774 0.586752 0.223240 0.080 Uiso 1 1 calc R U . . .
C85 C 0.86992(13) 0.75125(12) 0.56820(15) 0.0602(6) Uani 1 1 d . . . . .
H85A H 0.839128 0.741513 0.610554 0.072 Uiso 1 1 calc R U . . .
H85B H 0.919700 0.722182 0.570214 0.072 Uiso 1 1 calc R U . . .
C34 C 0.64495(15) 0.54658(12) 0.23744(11) 0.0577(5) Uani 1 1 d . U . . .
H34A H 0.642021 0.603755 0.251901 0.069 Uiso 1 1 calc R U . . .
H34B H 0.648034 0.524543 0.284919 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7861(2) 0.9487(3) 0.2509(2) 0.0403(9) Uani 0.796(10) 1 d . U P A 1
H49 H 0.741967 0.968581 0.276266 0.048 Uiso 0.796(10) 1 calc R U P A 1
C29 C 0.65093(15) 0.22518(13) 0.26279(15) 0.0641(6) Uani 1 1 d . . . . .
H29A H 0.630500 0.185751 0.215787 0.077 Uiso 1 1 calc R U . . .
H29B H 0.622916 0.212110 0.305633 0.077 Uiso 1 1 calc R U . . .
C38 C 0.96740(12) 0.36639(14) 0.17832(15) 0.0655(6) Uani 1 1 d . U . . .
H38A H 1.022254 0.354599 0.163698 0.079 Uiso 1 1 calc R U . . .
H38B H 0.967222 0.360514 0.232489 0.079 Uiso 1 1 calc R U . . .
C59 C 0.84255(12) 0.68116(11) 0.00827(11) 0.0463(4) Uani 1 1 d . . . . .
H59A H 0.819127 0.679596 -0.045189 0.069 Uiso 1 1 calc R U . . .
H59B H 0.869492 0.633225 0.011649 0.069 Uiso 1 1 calc R U . . .
H59C H 0.883030 0.726540 0.025486 0.069 Uiso 1 1 calc R U . . .
C80 C 0.60240(15) 0.90821(16) 0.70440(12) 0.0677(6) Uani 1 1 d . . . . .
H80A H 0.627720 0.860411 0.714028 0.081 Uiso 1 1 calc R U . . .
H80B H 0.549260 0.909519 0.725536 0.081 Uiso 1 1 calc R U . . .
C39 C 0.50583(11) 0.39186(17) 0.09252(12) 0.0645(6) Uani 1 1 d . . . . .
H39A H 0.456150 0.421136 0.092875 0.077 Uiso 1 1 calc R U . . .
H39B H 0.487970 0.336237 0.090522 0.077 Uiso 1 1 calc R U . . .
C86 C 0.81684(13) 0.72265(11) 0.49203(14) 0.0581(5) Uani 1 1 d . . . . .
H86A H 0.844315 0.738774 0.450159 0.070 Uiso 1 1 calc R U . . .
H86B H 0.808451 0.664848 0.481516 0.070 Uiso 1 1 calc R U . . .
C24 C 0.19382(16) 0.54023(13) 0.57454(11) 0.0619(6) Uani 1 1 d . . . . .
H24A H 0.235884 0.582613 0.598905 0.093 Uiso 1 1 calc R U . . .
H24B H 0.189377 0.502377 0.608450 0.093 Uiso 1 1 calc R U . . .
H24C H 0.140718 0.561797 0.565464 0.093 Uiso 1 1 calc R U . . .
C37 C 0.95458(12) 0.45140(15) 0.17306(16) 0.0700(6) Uani 1 1 d . U . . .
H37A H 1.001133 0.486464 0.203931 0.084 Uiso 1 1 calc R U . . .
H37B H 0.952395 0.457864 0.118856 0.084 Uiso 1 1 calc R U . . .
C79 C 0.65893(15) 0.98004(16) 0.74364(12) 0.0704(7) Uani 1 1 d . . . . .
H79A H 0.636375 1.027525 0.729761 0.084 Uiso 1 1 calc R U . . .
H79B H 0.663218 0.985189 0.800255 0.084 Uiso 1 1 calc R U . . .
C51' C 0.8974(11) 0.8106(9) 0.2275(11) 0.038(3) Uani 0.204(10) 1 d . U P A 2
H51' H 0.914055 0.768209 0.250403 0.046 Uiso 0.204(10) 1 calc R U P A 2
C52' C 0.9350(10) 0.8134(11) 0.1596(11) 0.043(3) Uani 0.204(10) 1 d . U P A 2
H52' H 0.965145 0.770205 0.142845 0.051 Uiso 0.204(10) 1 calc R U P A 2
C50' C 0.8432(13) 0.8531(12) 0.2692(9) 0.041(3) Uani 0.204(10) 1 d . U P A 2
H50' H 0.832009 0.833057 0.313282 0.049 Uiso 0.204(10) 1 calc R U P A 2
C45' C 0.9337(13) 0.8743(15) 0.1114(10) 0.041(3) Uani 0.204(10) 1 d . U P A 2
H45' H 0.955674 0.859341 0.064395 0.049 Uiso 0.204(10) 1 calc R U P A 2
C46' C 0.9050(14) 0.9533(13) 0.1220(12) 0.039(3) Uani 0.204(10) 1 d . U P A 2
H46' H 0.930280 0.984139 0.087307 0.047 Uiso 0.204(10) 1 calc R U P A 2
C49' C 0.8005(11) 0.9203(12) 0.2604(10) 0.040(3) Uani 0.204(10) 1 d . U P A 2
H49' H 0.759876 0.928702 0.294196 0.049 Uiso 0.204(10) 1 calc R U P A 2
C47' C 0.8538(17) 0.9927(17) 0.1579(14) 0.038(3) Uani 0.204(10) 1 d . U P A 2
H47' H 0.850781 1.046259 0.145905 0.045 Uiso 0.204(10) 1 calc R U P A 2
C48' C 0.8040(14) 0.9786(12) 0.2126(12) 0.038(3) Uani 0.204(10) 1 d . U P A 2
H48' H 0.763781 1.014906 0.220210 0.046 Uiso 0.204(10) 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 2.2378(12) . ?
Sc1 N1 2.2084(12) . ?
Sc1 C9 2.5778(14) . ?
Sc1 C17 2.5542(15) . ?
Sc1 C21 2.5441(15) . ?
Sc1 C18 2.5566(15) . ?
Sc1 C20 2.5298(15) . ?
Sc1 C4 2.8028(17) . ?
Sc1 C19 2.5283(15) . ?
Sc1 C1 2.6847(18) . ?
Sc1 C3 2.4115(16) . ?
Sc1 C2 2.3904(16) . ?
Sc2 N6 2.2012(12) . ?
Sc2 N5 2.2290(12) . ?
Sc2 C53 2.5720(15) . ?
Sc2 C63 2.5382(15) . ?
Sc2 C61 2.5469(15) . ?
Sc2 C62 2.5262(15) . ?
Sc2 C65 2.5450(15) . ?
Sc2 C64 2.5481(15) . ?
Sc2 C47 2.375(6) . ?
Sc2 C46 2.439(4) . ?
Sc2 C46' 2.386(19) . ?
Sc2 C47' 2.41(3) . ?
K2 O8 2.8184(11) . ?
K2 O7 2.8092(11) . ?
K2 O11 2.9072(12) . ?
K2 O12 2.8017(12) . ?
K2 O10 2.8673(12) . ?
K2 O9 2.7950(12) . ?
K2 N8 3.0347(13) . ?
K2 N7 3.0515(14) . ?
K1 O6 2.8328(11) . ?
K1 O5 2.8599(12) . ?
K1 O1 2.8231(12) . ?
K1 O2 2.8612(12) . ?
K1 O4 2.8503(13) . ?
K1 O3 2.8219(12) . ?
K1 N3 3.0160(14) . ?
K1 N4 3.0025(15) . ?
O8 C75 1.4171(19) . ?
O8 C74 1.4177(19) . ?
O7 C73 1.418(2) . ?
O7 C72 1.420(2) . ?
O6 C41 1.4203(19) . ?
O6 C40 1.418(2) . ?
O5 C42 1.419(2) . ?
O5 C43 1.419(2) . ?
O1 C30 1.425(2) . ?
O1 C31 1.414(2) . ?
O11 C84 1.413(2) . ?
O11 C85 1.426(2) . ?
O2 C28 1.425(2) . ?
O2 C29 1.419(2) . ?
O12 C87 1.425(2) . ?
O12 C86 1.418(2) . ?
O10 C81 1.425(2) . ?
O10 C80 1.418(2) . ?
O4 C35 1.429(2) . ?
O4 C34 1.416(2) . ?
N2 C9 1.3330(19) . ?
N2 C14 1.4697(19) . ?
N6 C53 1.3371(19) . ?
N6 C58 1.4655(19) . ?
N5 C53 1.3341(19) . ?
N5 C55 1.471(2) . ?
O3 C36 1.415(2) . ?
O3 C37 1.424(3) . ?
N1 C9 1.3405(19) . ?
N1 C11 1.4689(18) . ?
O9 C78 1.419(3) . ?
O9 C79 1.425(3) . ?
N8 C76 1.474(2) . ?
N8 C88 1.473(2) . ?
N8 C82 1.472(2) . ?
C9 C10 1.516(2) . ?
N3 C27 1.476(2) . ?
N3 C33 1.466(3) . ?
N3 C39 1.465(2) . ?
N7 C77 1.475(3) . ?
N7 C71 1.473(3) . ?
N7 C83 1.478(2) . ?
N4 C44 1.473(3) . ?
N4 C32 1.474(3) . ?
N4 C38 1.466(3) . ?
C11 H11 0.9800 . ?
C11 C13 1.531(2) . ?
C11 C12 1.524(2) . ?
C53 C54 1.512(2) . ?
C17 C21 1.418(2) . ?
C17 C18 1.414(2) . ?
C17 C22 1.502(2) . ?
C21 C20 1.410(2) . ?
C21 C26 1.501(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.514(2) . ?
C14 C16 1.525(2) . ?
C18 C19 1.418(2) . ?
C18 C23 1.503(2) . ?
C20 C19 1.413(2) . ?
C20 C25 1.507(2) . ?
C63 C62 1.421(2) . ?
C63 C64 1.413(2) . ?
C63 C68 1.499(2) . ?
C61 C62 1.420(2) . ?
C61 C65 1.421(2) . ?
C61 C66 1.504(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C62 C67 1.504(2) . ?
C58 H58 0.9800 . ?
C58 C60 1.530(2) . ?
C58 C59 1.522(2) . ?
C65 C64 1.412(2) . ?
C65 C70 1.501(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.403(3) . ?
C4 C3 1.401(2) . ?
C19 C24 1.511(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.485(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C75 1.494(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C55 H55 0.9800 . ?
C55 C57 1.516(3) . ?
C55 C56 1.531(3) . ?
C64 C69 1.503(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C87 1.497(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.489(2) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.369(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.403(3) . ?
C1 C8 1.417(3) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C3 H3 0.9800 . ?
C3 C2 1.402(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C2 H2 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.398(6) . ?
C47 C46 1.415(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.492(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C81 1.497(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.394(3) . ?
C51 H51 0.9300 . ?
C51 C50 1.394(5) . ?
C51 C52 1.398(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.418(5) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C83 1.495(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.500(3) . ?
C8 H8 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C46 H46 0.9800 . ?
C46 C45 1.423(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.498(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.478(3) . ?
C50 H50 0.9300 . ?
C50 C49 1.402(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.504(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.503(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C45 1.405(5) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.507(3) . ?
C45 H45 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.496(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.480(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.476(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C49 H49 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.500(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C79 1.486(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C51' H51' 0.9300 . ?
C51' C52' 1.401(18) . ?
C51' C50' 1.362(19) . ?
C52' H52' 0.9300 . ?
C52' C45' 1.456(18) . ?
C50' H50' 0.9300 . ?
C50' C49' 1.399(19) . ?
C45' H45' 0.9300 . ?
C45' C46' 1.44(2) . ?
C46' H46' 0.9800 . ?
C46' C47' 1.25(3) . ?
C49' H49' 0.9300 . ?
C49' C48' 1.42(2) . ?
C47' H47' 0.9800 . ?
C47' C48' 1.36(3) . ?
C48' H48' 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
N2 Sc1 C9 31.13(4) . . ?
N2 Sc1 C17 134.48(5) . . ?
N2 Sc1 C21 102.87(5) . . ?
N2 Sc1 C18 131.46(5) . . ?
N2 Sc1 C20 83.48(5) . . ?
N2 Sc1 C4 126.81(5) . . ?
N2 Sc1 C19 99.15(5) . . ?
N2 Sc1 C1 81.41(5) . . ?
N2 Sc1 C3 137.42(5) . . ?
N2 Sc1 C2 112.53(6) . . ?
N1 Sc1 N2 60.49(4) . . ?
N1 Sc1 C9 31.33(5) . . ?
N1 Sc1 C17 107.09(5) . . ?
N1 Sc1 C21 85.80(5) . . ?
N1 Sc1 C18 137.82(5) . . ?
N1 Sc1 C20 98.40(5) . . ?
N1 Sc1 C4 86.70(5) . . ?
N1 Sc1 C19 130.81(5) . . ?
N1 Sc1 C1 112.83(6) . . ?
N1 Sc1 C3 116.34(5) . . ?
N1 Sc1 C2 132.05(5) . . ?
C9 Sc1 C4 102.30(5) . . ?
C9 Sc1 C1 90.96(6) . . ?
C17 Sc1 C9 132.20(5) . . ?
C17 Sc1 C18 32.12(5) . . ?
C17 Sc1 C4 92.71(5) . . ?
C17 Sc1 C1 136.83(6) . . ?
C21 Sc1 C9 102.81(5) . . ?
C21 Sc1 C17 32.29(5) . . ?
C21 Sc1 C18 53.30(5) . . ?
C21 Sc1 C4 116.02(5) . . ?
C21 Sc1 C1 159.92(6) . . ?
C18 Sc1 C9 152.38(5) . . ?
C18 Sc1 C4 101.29(5) . . ?
C18 Sc1 C1 109.19(6) . . ?
C20 Sc1 C9 98.96(5) . . ?
C20 Sc1 C17 53.59(5) . . ?
C20 Sc1 C21 32.28(5) . . ?
C20 Sc1 C18 53.55(5) . . ?
C20 Sc1 C4 146.02(5) . . ?
C20 Sc1 C1 131.76(6) . . ?
C19 Sc1 C9 124.69(5) . . ?
C19 Sc1 C17 53.56(5) . . ?
C19 Sc1 C21 53.52(5) . . ?
C19 Sc1 C18 32.38(5) . . ?
C19 Sc1 C20 32.45(6) . . ?
C19 Sc1 C4 132.76(5) . . ?
C19 Sc1 C1 106.58(6) . . ?
C1 Sc1 C4 74.23(5) . . ?
C3 Sc1 C9 125.53(5) . . ?
C3 Sc1 C17 88.05(5) . . ?
C3 Sc1 C21 119.57(5) . . ?
C3 Sc1 C18 81.70(5) . . ?
C3 Sc1 C20 135.19(5) . . ?
C3 Sc1 C4 29.98(5) . . ?
C3 Sc1 C19 108.23(6) . . ?
C3 Sc1 C1 60.09(6) . . ?
C2 Sc1 C9 119.82(6) . . ?
C2 Sc1 C17 106.88(6) . . ?
C2 Sc1 C21 137.34(6) . . ?
C2 Sc1 C18 84.88(6) . . ?
C2 Sc1 C20 129.06(6) . . ?
C2 Sc1 C4 58.90(6) . . ?
C2 Sc1 C19 96.69(6) . . ?
C2 Sc1 C1 31.41(6) . . ?
C2 Sc1 C3 33.95(6) . . ?
N6 Sc2 N5 60.81(5) . . ?
N6 Sc2 C53 31.32(5) . . ?
N6 Sc2 C63 100.67(5) . . ?
N6 Sc2 C61 136.01(5) . . ?
N6 Sc2 C62 133.23(5) . . ?
N6 Sc2 C65 104.17(5) . . ?
N6 Sc2 C64 85.35(5) . . ?
N6 Sc2 C47 132.63(17) . . ?
N6 Sc2 C46 111.05(14) . . ?
N6 Sc2 C46' 119.9(5) . . ?
N6 Sc2 C47' 129.9(7) . . ?
N5 Sc2 C53 31.24(5) . . ?
N5 Sc2 C63 83.30(5) . . ?
N5 Sc2 C61 133.44(5) . . ?
N5 Sc2 C62 101.37(5) . . ?
N5 Sc2 C65 132.33(5) . . ?
N5 Sc2 C64 100.32(5) . . ?
N5 Sc2 C47 117.69(13) . . ?
N5 Sc2 C46 137.62(11) . . ?
N5 Sc2 C46' 133.4(5) . . ?
N5 Sc2 C47' 108.8(7) . . ?
C63 Sc2 C53 99.63(5) . . ?
C63 Sc2 C61 53.65(5) . . ?
C63 Sc2 C65 53.56(5) . . ?
C63 Sc2 C64 32.25(5) . . ?
C61 Sc2 C53 152.37(5) . . ?
C61 Sc2 C64 53.45(5) . . ?
C62 Sc2 C53 127.02(5) . . ?
C62 Sc2 C63 32.59(5) . . ?
C62 Sc2 C61 32.51(5) . . ?
C62 Sc2 C65 53.86(5) . . ?
C62 Sc2 C64 53.72(5) . . ?
C65 Sc2 C53 128.78(5) . . ?
C65 Sc2 C61 32.40(5) . . ?
C65 Sc2 C64 32.19(5) . . ?
C64 Sc2 C53 100.74(5) . . ?
C47 Sc2 C53 123.99(14) . . ?
C47 Sc2 C63 126.68(18) . . ?
C47 Sc2 C61 82.47(15) . . ?
C47 Sc2 C62 94.14(17) . . ?
C47 Sc2 C65 105.30(13) . . ?
C47 Sc2 C64 135.27(14) . . ?
C47 Sc2 C46 34.15(16) . . ?
C46 Sc2 C53 122.70(13) . . ?
C46 Sc2 C63 136.84(13) . . ?
C46 Sc2 C61 83.23(13) . . ?
C46 Sc2 C62 109.56(14) . . ?
C46 Sc2 C65 89.80(11) . . ?
C46 Sc2 C64 121.18(11) . . ?
C46' Sc2 C53 125.9(5) . . ?
C46' Sc2 C63 134.3(5) . . ?
C46' Sc2 C61 81.5(5) . . ?
C46' Sc2 C62 103.8(5) . . ?
C46' Sc2 C65 94.1(5) . . ?
C46' Sc2 C64 126.2(5) . . ?
C46' Sc2 C47' 30.2(7) . . ?
C47' Sc2 C53 116.8(6) . . ?
C47' Sc2 C63 128.0(7) . . ?
C47' Sc2 C61 88.7(7) . . ?
C47' Sc2 C62 96.2(7) . . ?
C47' Sc2 C65 113.5(6) . . ?
C47' Sc2 C64 142.1(7) . . ?
O8 K2 O11 126.54(3) . . ?
O8 K2 O10 97.22(3) . . ?
O8 K2 N8 59.78(3) . . ?
O8 K2 N7 120.82(4) . . ?
O7 K2 O8 60.20(3) . . ?
O7 K2 O11 98.26(3) . . ?
O7 K2 O10 125.20(4) . . ?
O7 K2 N8 119.84(4) . . ?
O7 K2 N7 60.80(4) . . ?
O11 K2 N8 120.17(4) . . ?
O11 K2 N7 59.12(4) . . ?
O12 K2 O8 99.53(4) . . ?
O12 K2 O7 135.32(4) . . ?
O12 K2 O11 60.25(4) . . ?
O12 K2 O10 94.73(4) . . ?
O12 K2 N8 60.23(4) . . ?
O12 K2 N7 119.03(4) . . ?
O10 K2 O11 130.77(4) . . ?
O10 K2 N8 60.01(4) . . ?
O10 K2 N7 120.11(4) . . ?
O9 K2 O8 133.45(4) . . ?
O9 K2 O7 98.37(4) . . ?
O9 K2 O11 95.27(4) . . ?
O9 K2 O12 120.76(4) . . ?
O9 K2 O10 59.91(4) . . ?
O9 K2 N8 119.69(4) . . ?
O9 K2 N7 60.36(4) . . ?
N8 K2 N7 179.23(4) . . ?
O6 K1 O5 59.84(3) . . ?
O6 K1 O2 98.72(4) . . ?
O6 K1 O4 94.95(4) . . ?
O6 K1 N3 60.30(4) . . ?
O6 K1 N4 119.26(4) . . ?
O5 K1 O2 137.51(4) . . ?
O5 K1 N3 119.54(4) . . ?
O5 K1 N4 60.01(4) . . ?
O1 K1 O6 122.96(4) . . ?
O1 K1 O5 99.45(4) . . ?
O1 K1 O2 59.64(4) . . ?
O1 K1 O4 137.19(4) . . ?
O1 K1 N3 119.33(4) . . ?
O1 K1 N4 60.96(4) . . ?
O2 K1 N3 60.23(4) . . ?
O2 K1 N4 120.11(4) . . ?
O4 K1 O5 117.98(4) . . ?
O4 K1 O2 98.78(4) . . ?
O4 K1 N3 60.21(4) . . ?
O4 K1 N4 119.87(4) . . ?
O3 K1 O6 132.31(4) . . ?
O3 K1 O5 94.76(4) . . ?
O3 K1 O1 99.15(4) . . ?
O3 K1 O2 123.25(4) . . ?
O3 K1 O4 60.00(4) . . ?
O3 K1 N3 119.68(4) . . ?
O3 K1 N4 60.46(4) . . ?
N4 K1 N3 179.55(4) . . ?
C75 O8 K2 117.12(9) . . ?
C75 O8 C74 112.19(12) . . ?
C74 O8 K2 113.83(9) . . ?
C73 O7 K2 114.13(9) . . ?
C73 O7 C72 112.77(13) . . ?
C72 O7 K2 112.92(9) . . ?
C41 O6 K1 114.03(9) . . ?
C40 O6 K1 116.65(10) . . ?
C40 O6 C41 110.93(13) . . ?
C42 O5 K1 113.26(9) . . ?
C43 O5 K1 116.01(10) . . ?
C43 O5 C42 111.44(14) . . ?
C30 O1 K1 115.29(10) . . ?
C31 O1 K1 117.05(10) . . ?
C31 O1 C30 112.07(15) . . ?
C84 O11 K2 114.69(11) . . ?
C84 O11 C85 112.39(15) . . ?
C85 O11 K2 109.09(10) . . ?
C28 O2 K1 115.57(11) . . ?
C29 O2 K1 114.14(11) . . ?
C29 O2 C28 112.28(15) . . ?
C87 O12 K2 114.20(10) . . ?
C86 O12 K2 116.12(10) . . ?
C86 O12 C87 112.04(15) . . ?
C81 O10 K2 115.04(10) . . ?
C80 O10 K2 111.55(11) . . ?
C80 O10 C81 112.49(15) . . ?
C35 O4 K1 113.99(11) . . ?
C34 O4 K1 114.07(10) . . ?
C34 O4 C35 113.22(16) . . ?
C9 N2 Sc1 88.66(8) . . ?
C9 N2 C14 120.63(12) . . ?
C14 N2 Sc1 140.88(10) . . ?
C53 N6 Sc2 89.82(9) . . ?
C53 N6 C58 120.66(13) . . ?
C58 N6 Sc2 142.41(10) . . ?
C53 N5 Sc2 88.72(9) . . ?
C53 N5 C55 119.98(13) . . ?
C55 N5 Sc2 142.94(11) . . ?
C36 O3 K1 113.26(11) . . ?
C36 O3 C37 111.24(16) . . ?
C37 O3 K1 118.11(12) . . ?
C9 N1 Sc1 89.72(8) . . ?
C9 N1 C11 120.82(12) . . ?
C11 N1 Sc1 140.34(9) . . ?
C78 O9 K2 114.36(11) . . ?
C78 O9 C79 112.39(16) . . ?
C79 O9 K2 116.65(11) . . ?
C76 N8 K2 109.15(9) . . ?
C88 N8 K2 109.42(10) . . ?
C88 N8 C76 109.25(14) . . ?
C82 N8 K2 109.71(10) . . ?
C82 N8 C76 109.61(14) . . ?
C82 N8 C88 109.69(14) . . ?
N2 C9 Sc1 60.21(7) . . ?
N2 C9 N1 113.79(13) . . ?
N2 C9 C10 123.00(13) . . ?
N1 C9 Sc1 58.95(7) . . ?
N1 C9 C10 122.99(13) . . ?
C10 C9 Sc1 153.64(10) . . ?
C27 N3 K1 109.69(11) . . ?
C33 N3 K1 109.41(11) . . ?
C33 N3 C27 109.25(14) . . ?
C39 N3 K1 108.85(10) . . ?
C39 N3 C27 110.08(16) . . ?
C39 N3 C33 109.54(17) . . ?
C77 N7 K2 108.83(11) . . ?
C77 N7 C83 110.14(15) . . ?
C71 N7 K2 107.68(10) . . ?
C71 N7 C77 109.76(16) . . ?
C71 N7 C83 109.56(17) . . ?
C83 N7 K2 110.82(11) . . ?
C44 N4 K1 110.21(10) . . ?
C44 N4 C32 109.81(17) . . ?
C32 N4 K1 108.17(10) . . ?
C38 N4 K1 108.65(12) . . ?
C38 N4 C44 110.20(17) . . ?
C38 N4 C32 109.76(15) . . ?
N1 C11 H11 108.6 . . ?
N1 C11 C13 113.31(12) . . ?
N1 C11 C12 109.56(12) . . ?
C13 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
C12 C11 C13 108.11(13) . . ?
N6 C53 Sc2 58.85(8) . . ?
N6 C53 C54 122.89(14) . . ?
N5 C53 Sc2 60.05(8) . . ?
N5 C53 N6 114.16(13) . . ?
N5 C53 C54 122.72(14) . . ?
C54 C53 Sc2 154.74(11) . . ?
C21 C17 Sc1 73.46(8) . . ?
C21 C17 C22 126.19(15) . . ?
C18 C17 Sc1 74.03(9) . . ?
C18 C17 C21 107.78(14) . . ?
C18 C17 C22 125.69(15) . . ?
C22 C17 Sc1 123.56(10) . . ?
C17 C21 Sc1 74.25(8) . . ?
C17 C21 C26 127.03(15) . . ?
C20 C21 Sc1 73.30(9) . . ?
C20 C21 C17 108.26(14) . . ?
C20 C21 C26 124.53(15) . . ?
C26 C21 Sc1 122.31(10) . . ?
N2 C14 H14 108.6 . . ?
N2 C14 C15 110.07(13) . . ?
N2 C14 C16 112.64(14) . . ?
C15 C14 H14 108.6 . . ?
C15 C14 C16 108.36(14) . . ?
C16 C14 H14 108.6 . . ?
C17 C18 Sc1 73.85(8) . . ?
C17 C18 C19 107.94(14) . . ?
C17 C18 C23 125.67(16) . . ?
C19 C18 Sc1 72.71(9) . . ?
C19 C18 C23 125.94(16) . . ?
C23 C18 Sc1 125.23(11) . . ?
C21 C20 Sc1 74.42(8) . . ?
C21 C20 C19 107.95(14) . . ?
C21 C20 C25 123.91(16) . . ?
C19 C20 Sc1 73.72(9) . . ?
C19 C20 C25 127.93(16) . . ?
C25 C20 Sc1 121.82(11) . . ?
C62 C63 Sc2 73.24(8) . . ?
C62 C63 C68 127.60(15) . . ?
C64 C63 Sc2 74.26(8) . . ?
C64 C63 C62 108.01(14) . . ?
C64 C63 C68 124.10(15) . . ?
C68 C63 Sc2 123.22(11) . . ?
C62 C61 Sc2 72.94(8) . . ?
C62 C61 C65 107.90(14) . . ?
C62 C61 C66 125.93(16) . . ?
C65 C61 Sc2 73.73(9) . . ?
C65 C61 C66 125.64(15) . . ?
C66 C61 Sc2 125.67(11) . . ?
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 . . ?
C63 C62 Sc2 74.17(8) . . ?
C63 C62 C67 126.63(15) . . ?
C61 C62 Sc2 74.55(9) . . ?
C61 C62 C63 107.76(14) . . ?
C61 C62 C67 125.33(15) . . ?
C67 C62 Sc2 121.91(11) . . ?
N6 C58 H58 108.8 . . ?
N6 C58 C60 112.14(13) . . ?
N6 C58 C59 110.14(13) . . ?
C60 C58 H58 108.8 . . ?
C59 C58 H58 108.8 . . ?
C59 C58 C60 107.96(14) . . ?
C61 C65 Sc2 73.87(9) . . ?
C61 C65 C70 125.27(15) . . ?
C64 C65 Sc2 74.02(9) . . ?
C64 C65 C61 107.96(14) . . ?
C64 C65 C70 126.60(16) . . ?
C70 C65 Sc2 121.75(11) . . ?
Sc1 C4 H4 111.9 . . ?
C5 C4 Sc1 108.64(11) . . ?
C5 C4 H4 111.9 . . ?
C3 C4 Sc1 59.35(9) . . ?
C3 C4 H4 111.9 . . ?
C3 C4 C5 135.83(16) . . ?
C18 C19 Sc1 74.91(9) . . ?
C18 C19 C24 124.95(17) . . ?
C20 C19 Sc1 73.83(8) . . ?
C20 C19 C18 108.06(14) . . ?
C20 C19 C24 126.61(17) . . ?
C24 C19 Sc1 122.76(12) . . ?
O5 C42 H42A 109.9 . . ?
O5 C42 H42B 109.9 . . ?
O5 C42 C41 108.91(14) . . ?
H42A C42 H42B 108.3 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
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 . . ?
N8 C76 H76A 108.9 . . ?
N8 C76 H76B 108.9 . . ?
N8 C76 C75 113.47(14) . . ?
H76A C76 H76B 107.7 . . ?
C75 C76 H76A 108.9 . . ?
C75 C76 H76B 108.9 . . ?
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 . . ?
O6 C41 C42 109.04(13) . . ?
O6 C41 H41A 109.9 . . ?
O6 C41 H41B 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O8 C75 C76 108.64(14) . . ?
O8 C75 H75A 110.0 . . ?
O8 C75 H75B 110.0 . . ?
C76 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
H75A C75 H75B 108.3 . . ?
N5 C55 H55 108.7 . . ?
N5 C55 C57 109.99(14) . . ?
N5 C55 C56 111.67(15) . . ?
C57 C55 H55 108.7 . . ?
C57 C55 C56 108.98(16) . . ?
C56 C55 H55 108.7 . . ?
C63 C64 Sc2 73.49(9) . . ?
C63 C64 C69 124.52(15) . . ?
C65 C64 Sc2 73.79(9) . . ?
C65 C64 C63 108.35(14) . . ?
C65 C64 C69 126.84(16) . . ?
C69 C64 Sc2 123.54(11) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C88 H88A 109.1 . . ?
N8 C88 H88B 109.1 . . ?
N8 C88 C87 112.64(14) . . ?
H88A C88 H88B 107.8 . . ?
C87 C88 H88A 109.1 . . ?
C87 C88 H88B 109.1 . . ?
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 . . ?
O8 C74 H74A 110.0 . . ?
O8 C74 H74B 110.0 . . ?
O8 C74 C73 108.36(13) . . ?
H74A C74 H74B 108.4 . . ?
C73 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 C5 H5 112.4 . . ?
C6 C5 C4 135.19(17) . . ?
C6 C5 H5 112.4 . . ?
Sc1 C1 H1 112.5 . . ?
C2 C1 Sc1 62.64(9) . . ?
C2 C1 H1 112.5 . . ?
C2 C1 C8 134.65(17) . . ?
C8 C1 Sc1 104.26(11) . . ?
C8 C1 H1 112.5 . . ?
O7 C73 C74 109.02(14) . . ?
O7 C73 H73A 109.9 . . ?
O7 C73 H73B 109.9 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
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 . . ?
O12 C87 C88 109.08(15) . . ?
O12 C87 H87A 109.9 . . ?
O12 C87 H87B 109.9 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
Sc1 C3 H3 113.1 . . ?
C4 C3 Sc1 90.67(10) . . ?
C4 C3 H3 113.1 . . ?
C4 C3 C2 133.85(16) . . ?
C2 C3 Sc1 72.20(9) . . ?
C2 C3 H3 113.1 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Sc1 C2 H2 114.0 . . ?
C1 C2 Sc1 85.95(10) . . ?
C1 C2 H2 114.0 . . ?
C3 C2 Sc1 73.85(9) . . ?
C3 C2 C1 132.04(16) . . ?
C3 C2 H2 114.0 . . ?
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 . . ?
Sc2 C47 H47 113.6 . . ?
C48 C47 Sc2 84.0(3) . . ?
C48 C47 H47 113.6 . . ?
C48 C47 C46 132.7(6) . . ?
C46 C47 Sc2 75.4(3) . . ?
C46 C47 H47 113.6 . . ?
N3 C27 H27A 108.8 . . ?
N3 C27 H27B 108.8 . . ?
N3 C27 C28 113.96(16) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 H6 113.3 . . ?
C5 C6 C7 133.38(17) . . ?
C7 C6 H6 113.3 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C82 H82A 108.9 . . ?
N8 C82 H82B 108.9 . . ?
N8 C82 C81 113.30(15) . . ?
H82A C82 H82B 107.7 . . ?
C81 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C6 C7 H7 112.7 . . ?
C6 C7 C8 134.59(17) . . ?
C8 C7 H7 112.7 . . ?
C50 C51 H51 113.3 . . ?
C50 C51 C52 133.5(3) . . ?
C52 C51 H51 113.3 . . ?
Sc2 C48 H48 105.2 . . ?
C47 C48 Sc2 64.1(3) . . ?
C47 C48 H48 112.2 . . ?
C47 C48 C49 135.5(5) . . ?
C49 C48 Sc2 103.8(2) . . ?
C49 C48 H48 112.2 . . ?
O11 C84 H84A 109.7 . . ?
O11 C84 H84B 109.7 . . ?
O11 C84 C83 109.72(15) . . ?
H84A C84 H84B 108.2 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O7 C72 H72A 109.8 . . ?
O7 C72 H72B 109.8 . . ?
O7 C72 C71 109.26(16) . . ?
H72A C72 H72B 108.3 . . ?
C71 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
C1 C8 H8 112.1 . . ?
C7 C8 C1 135.79(17) . . ?
C7 C8 H8 112.1 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O10 C81 C82 109.68(15) . . ?
O10 C81 H81A 109.7 . . ?
O10 C81 H81B 109.7 . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
Sc2 C46 H46 113.6 . . ?
C47 C46 Sc2 70.4(3) . . ?
C47 C46 H46 113.6 . . ?
C47 C46 C45 132.7(4) . . ?
C45 C46 Sc2 93.8(3) . . ?
C45 C46 H46 113.6 . . ?
N3 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
N3 C33 C34 113.57(15) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
O1 C30 H30A 109.7 . . ?
O1 C30 H30B 109.7 . . ?
O1 C30 C29 109.62(16) . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C51 C50 H50 112.6 . . ?
C51 C50 C49 134.9(3) . . ?
C49 C50 H50 112.6 . . ?
O2 C28 C27 109.58(16) . . ?
O2 C28 H28A 109.8 . . ?
O2 C28 H28B 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O1 C31 H31A 109.8 . . ?
O1 C31 H31B 109.8 . . ?
O1 C31 C32 109.39(15) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
N7 C77 H77A 109.0 . . ?
N7 C77 H77B 109.0 . . ?
N7 C77 C78 113.13(15) . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
N7 C71 C72 112.87(15) . . ?
N7 C71 H71A 109.0 . . ?
N7 C71 H71B 109.0 . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
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 . . ?
C51 C52 H52 112.6 . . ?
C51 C52 C45 134.8(3) . . ?
C45 C52 H52 112.6 . . ?
N7 C83 C84 112.78(17) . . ?
N7 C83 H83A 109.0 . . ?
N7 C83 H83B 109.0 . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
O6 C40 H40A 110.0 . . ?
O6 C40 H40B 110.0 . . ?
O6 C40 C39 108.51(16) . . ?
H40A C40 H40B 108.4 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
C46 C45 H45 111.5 . . ?
C52 C45 C46 137.0(4) . . ?
C52 C45 H45 111.5 . . ?
N4 C44 H44A 108.7 . . ?
N4 C44 H44B 108.7 . . ?
N4 C44 C43 114.10(16) . . ?
H44A C44 H44B 107.6 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
N4 C32 C31 114.86(17) . . ?
N4 C32 H32A 108.6 . . ?
N4 C32 H32B 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
O5 C43 C44 108.97(17) . . ?
O5 C43 H43A 109.9 . . ?
O5 C43 H43B 109.9 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O4 C35 H35A 109.8 . . ?
O4 C35 H35B 109.8 . . ?
O4 C35 C36 109.16(17) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O9 C78 C77 109.43(17) . . ?
O9 C78 H78A 109.8 . . ?
O9 C78 H78B 109.8 . . ?
C77 C78 H78A 109.8 . . ?
C77 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 C36 C35 109.08(17) . . ?
O3 C36 H36A 109.9 . . ?
O3 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O11 C85 H85A 109.6 . . ?
O11 C85 H85B 109.6 . . ?
O11 C85 C86 110.17(16) . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
O4 C34 C33 108.78(15) . . ?
O4 C34 H34A 109.9 . . ?
O4 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C48 C49 H49 112.3 . . ?
C50 C49 C48 135.5(4) . . ?
C50 C49 H49 112.3 . . ?
O2 C29 C30 109.73(17) . . ?
O2 C29 H29A 109.7 . . ?
O2 C29 H29B 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N4 C38 H38A 108.7 . . ?
N4 C38 H38B 108.7 . . ?
N4 C38 C37 114.04(16) . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O10 C80 H80A 109.8 . . ?
O10 C80 H80B 109.8 . . ?
O10 C80 C79 109.16(18) . . ?
H80A C80 H80B 108.3 . . ?
C79 C80 H80A 109.8 . . ?
C79 C80 H80B 109.8 . . ?
N3 C39 C40 113.90(16) . . ?
N3 C39 H39A 108.8 . . ?
N3 C39 H39B 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
O12 C86 C85 109.14(16) . . ?
O12 C86 H86A 109.9 . . ?
O12 C86 H86B 109.9 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
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 . . ?
O3 C37 C38 109.22(17) . . ?
O3 C37 H37A 109.8 . . ?
O3 C37 H37B 109.8 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
O9 C79 C80 108.85(18) . . ?
O9 C79 H79A 109.9 . . ?
O9 C79 H79B 109.9 . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C52' C51' H51' 111.4 . . ?
C50' C51' H51' 111.4 . . ?
C50' C51' C52' 137.3(17) . . ?
C51' C52' H52' 115.4 . . ?
C51' C52' C45' 129.2(19) . . ?
C45' C52' H52' 115.4 . . ?
C51' C50' H50' 112.9 . . ?
C51' C50' C49' 134.2(14) . . ?
C49' C50' H50' 112.9 . . ?
Sc2 C45' H45' 102.1 . . ?
C52' C45' Sc2 108.2(12) . . ?
C52' C45' H45' 113.6 . . ?
C46' C45' Sc2 61.3(11) . . ?
C46' C45' C52' 133(2) . . ?
C46' C45' H45' 113.6 . . ?
Sc2 C46' H46' 110.1 . . ?
C45' C46' Sc2 86.6(11) . . ?
C45' C46' H46' 110.1 . . ?
C47' C46' Sc2 75.8(15) . . ?
C47' C46' C45' 140(2) . . ?
C47' C46' H46' 110.1 . . ?
C50' C49' H49' 112.3 . . ?
C50' C49' C48' 135.5(15) . . ?
C48' C49' H49' 112.3 . . ?
Sc2 C47' H47' 113.1 . . ?
C46' C47' Sc2 73.9(14) . . ?
C46' C47' H47' 113.1 . . ?
C46' C47' C48' 134(3) . . ?
C48' C47' Sc2 90.5(15) . . ?
C48' C47' H47' 113.1 . . ?
Sc2 C48' H48' 108.9 . . ?
C49' C48' Sc2 104.1(11) . . ?
C49' C48' H48' 113.1 . . ?
C47' C48' Sc2 60.2(13) . . ?
C47' C48' C49' 134(2) . . ?
C47' C48' H48' 113.1 . . ?

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 C9 N1 25.59(12) . . . . ?
Sc1 N2 C9 C10 -149.24(13) . . . . ?
Sc1 N2 C14 C15 -36.6(2) . . . . ?
Sc1 N2 C14 C16 -157.65(13) . . . . ?
Sc1 N1 C9 N2 -25.95(12) . . . . ?
Sc1 N1 C9 C10 148.88(13) . . . . ?
Sc1 N1 C11 C13 158.47(12) . . . . ?
Sc1 N1 C11 C12 37.7(2) . . . . ?
Sc1 C17 C21 C20 -65.96(10) . . . . ?
Sc1 C17 C21 C26 118.87(15) . . . . ?
Sc1 C17 C18 C19 65.23(11) . . . . ?
Sc1 C17 C18 C23 -122.10(16) . . . . ?
Sc1 C21 C20 C19 -66.65(11) . . . . ?
Sc1 C21 C20 C25 118.17(15) . . . . ?
Sc1 C18 C19 C20 66.97(11) . . . . ?
Sc1 C18 C19 C24 -119.69(16) . . . . ?
Sc1 C20 C19 C18 -67.68(11) . . . . ?
Sc1 C20 C19 C24 119.11(17) . . . . ?
Sc1 C4 C5 C6 53.3(2) . . . . ?
Sc1 C4 C3 C2 -65.63(18) . . . . ?
Sc1 C1 C2 C3 63.94(17) . . . . ?
Sc1 C1 C8 C7 -63.5(2) . . . . ?
Sc1 C3 C2 C1 -68.89(18) . . . . ?
Sc2 N6 C53 N5 24.43(12) . . . . ?
Sc2 N6 C53 C54 -150.18(13) . . . . ?
Sc2 N6 C58 C60 -153.85(13) . . . . ?
Sc2 N6 C58 C59 -33.6(2) . . . . ?
Sc2 N5 C53 N6 -24.11(12) . . . . ?
Sc2 N5 C53 C54 150.51(13) . . . . ?
Sc2 N5 C55 C57 30.1(2) . . . . ?
Sc2 N5 C55 C56 151.18(15) . . . . ?
Sc2 C63 C62 C61 67.57(10) . . . . ?
Sc2 C63 C62 C67 -118.28(16) . . . . ?
Sc2 C63 C64 C65 -66.10(11) . . . . ?
Sc2 C63 C64 C69 119.71(15) . . . . ?
Sc2 C61 C62 C63 -67.31(10) . . . . ?
Sc2 C61 C62 C67 118.44(16) . . . . ?
Sc2 C61 C65 C64 66.74(11) . . . . ?
Sc2 C61 C65 C70 -117.80(16) . . . . ?
Sc2 C65 C64 C63 65.90(10) . . . . ?
Sc2 C65 C64 C69 -120.08(16) . . . . ?
Sc2 C47 C48 C49 83.3(5) . . . . ?
Sc2 C47 C46 C45 -76.6(4) . . . . ?
Sc2 C48 C49 C50 65.0(5) . . . . ?
Sc2 C46 C45 C52 -79.0(5) . . . . ?
Sc2 C45' C46' C47' 64(3) . . . . ?
Sc2 C46' C47' C48' 75(3) . . . . ?
Sc2 C47' C48' C49' 81(2) . . . . ?
K2 O8 C75 C76 -54.87(15) . . . . ?
K2 O8 C74 C73 50.46(15) . . . . ?
K2 O7 C73 C74 49.54(16) . . . . ?
K2 O7 C72 C71 -61.09(16) . . . . ?
K2 O11 C84 C83 -56.85(19) . . . . ?
K2 O11 C85 C86 54.35(17) . . . . ?
K2 O12 C87 C88 -60.45(16) . . . . ?
K2 O12 C86 C85 45.62(19) . . . . ?
K2 O10 C81 C82 -54.78(17) . . . . ?
K2 O10 C80 C79 53.8(2) . . . . ?
K2 O9 C78 C77 -60.68(18) . . . . ?
K2 O9 C79 C80 44.9(2) . . . . ?
K2 N8 C76 C75 -41.38(16) . . . . ?
K2 N8 C88 C87 -37.25(18) . . . . ?
K2 N8 C82 C81 -41.61(18) . . . . ?
K2 N7 C77 C78 -36.0(2) . . . . ?
K2 N7 C71 C72 -38.99(19) . . . . ?
K2 N7 C83 C84 -39.97(19) . . . . ?
K1 O6 C41 C42 50.50(16) . . . . ?
K1 O6 C40 C39 -52.7(2) . . . . ?
K1 O5 C42 C41 50.09(15) . . . . ?
K1 O5 C43 C44 -53.23(18) . . . . ?
K1 O1 C30 C29 48.5(2) . . . . ?
K1 O1 C31 C32 -49.78(19) . . . . ?
K1 O2 C28 C27 -53.18(19) . . . . ?
K1 O2 C29 C30 48.1(2) . . . . ?
K1 O4 C35 C36 45.97(18) . . . . ?
K1 O4 C34 C33 -57.50(16) . . . . ?
K1 O3 C36 C35 53.84(19) . . . . ?
K1 O3 C37 C38 -47.5(2) . . . . ?
K1 N3 C27 C28 -41.68(19) . . . . ?
K1 N3 C33 C34 -40.22(17) . . . . ?
K1 N3 C39 C40 -43.4(2) . . . . ?
K1 N4 C44 C43 -41.2(2) . . . . ?
K1 N4 C32 C31 -43.41(19) . . . . ?
K1 N4 C38 C37 -45.9(2) . . . . ?
O8 C74 C73 O7 -67.35(17) . . . . ?
O7 C72 C71 N7 69.7(2) . . . . ?
O6 C40 C39 N3 66.1(3) . . . . ?
O5 C42 C41 O6 -68.18(17) . . . . ?
O1 C30 C29 O2 -64.8(2) . . . . ?
O1 C31 C32 N4 64.6(2) . . . . ?
O11 C84 C83 N7 66.5(2) . . . . ?
O11 C85 C86 O12 -69.0(2) . . . . ?
O10 C80 C79 O9 -66.6(2) . . . . ?
O4 C35 C36 O3 -67.6(2) . . . . ?
N8 C76 C75 O8 65.44(18) . . . . ?
N8 C88 C87 O12 66.7(2) . . . . ?
N8 C82 C81 O10 66.5(2) . . . . ?
C9 N2 C14 C15 -169.83(13) . . . . ?
C9 N2 C14 C16 69.13(19) . . . . ?
C9 N1 C11 C13 -66.22(18) . . . . ?
C9 N1 C11 C12 172.97(13) . . . . ?
N3 C27 C28 O2 65.4(2) . . . . ?
N3 C33 C34 O4 67.59(19) . . . . ?
N7 C77 C78 O9 66.1(2) . . . . ?
N4 C44 C43 O5 64.7(2) . . . . ?
N4 C38 C37 O3 64.3(3) . . . . ?
C11 N1 C9 Sc1 -153.33(13) . . . . ?
C11 N1 C9 N2 -179.27(12) . . . . ?
C11 N1 C9 C10 -4.4(2) . . . . ?
C53 N6 C58 C60 66.32(18) . . . . ?
C53 N6 C58 C59 -173.43(14) . . . . ?
C53 N5 C55 C57 166.19(15) . . . . ?
C53 N5 C55 C56 -72.68(19) . . . . ?
C17 C21 C20 Sc1 66.58(10) . . . . ?
C17 C21 C20 C19 -0.07(17) . . . . ?
C17 C21 C20 C25 -175.25(14) . . . . ?
C17 C18 C19 Sc1 -65.98(10) . . . . ?
C17 C18 C19 C20 0.98(17) . . . . ?
C17 C18 C19 C24 174.33(15) . . . . ?
C21 C17 C18 Sc1 -66.25(10) . . . . ?
C21 C17 C18 C19 -1.02(17) . . . . ?
C21 C17 C18 C23 171.65(15) . . . . ?
C21 C20 C19 Sc1 67.12(10) . . . . ?
C21 C20 C19 C18 -0.56(17) . . . . ?
C21 C20 C19 C24 -173.77(15) . . . . ?
C14 N2 C9 Sc1 152.62(14) . . . . ?
C14 N2 C9 N1 178.21(12) . . . . ?
C14 N2 C9 C10 3.4(2) . . . . ?
C18 C17 C21 Sc1 66.63(10) . . . . ?
C18 C17 C21 C20 0.68(17) . . . . ?
C18 C17 C21 C26 -174.50(14) . . . . ?
C61 C65 C64 Sc2 -66.64(11) . . . . ?
C61 C65 C64 C63 -0.74(17) . . . . ?
C61 C65 C64 C69 173.28(15) . . . . ?
C62 C63 C64 Sc2 66.00(10) . . . . ?
C62 C63 C64 C65 -0.09(17) . . . . ?
C62 C63 C64 C69 -174.28(15) . . . . ?
C62 C61 C65 Sc2 -65.46(11) . . . . ?
C62 C61 C65 C64 1.28(17) . . . . ?
C62 C61 C65 C70 176.75(15) . . . . ?
C58 N6 C53 Sc2 156.83(14) . . . . ?
C58 N6 C53 N5 -178.75(12) . . . . ?
C58 N6 C53 C54 6.6(2) . . . . ?
C65 C61 C62 Sc2 65.98(11) . . . . ?
C65 C61 C62 C63 -1.34(17) . . . . ?
C65 C61 C62 C67 -175.58(15) . . . . ?
C4 C5 C6 C7 -9.8(3) . . . . ?
C4 C3 C2 Sc1 73.06(19) . . . . ?
C4 C3 C2 C1 4.2(3) . . . . ?
C42 O5 C43 C44 175.19(15) . . . . ?
C26 C21 C20 Sc1 -118.09(15) . . . . ?
C26 C21 C20 C19 175.25(14) . . . . ?
C26 C21 C20 C25 0.1(2) . . . . ?
C76 N8 C88 C87 82.18(19) . . . . ?
C76 N8 C82 C81 -161.45(15) . . . . ?
C41 O6 C40 C39 174.46(16) . . . . ?
C75 O8 C74 C73 -173.62(13) . . . . ?
C55 N5 C53 Sc2 -155.31(15) . . . . ?
C55 N5 C53 N6 -179.42(13) . . . . ?
C55 N5 C53 C54 -4.8(2) . . . . ?
C64 C63 C62 Sc2 -66.68(10) . . . . ?
C64 C63 C62 C61 0.89(17) . . . . ?
C64 C63 C62 C67 175.03(15) . . . . ?
C68 C63 C62 Sc2 119.35(16) . . . . ?
C68 C63 C62 C61 -173.08(15) . . . . ?
C68 C63 C62 C67 1.1(3) . . . . ?
C68 C63 C64 Sc2 -119.77(15) . . . . ?
C68 C63 C64 C65 174.13(14) . . . . ?
C68 C63 C64 C69 -0.1(2) . . . . ?
C88 N8 C76 C75 -160.99(15) . . . . ?
C88 N8 C82 C81 78.60(19) . . . . ?
C74 O8 C75 C76 170.77(14) . . . . ?
C5 C4 C3 Sc1 85.6(2) . . . . ?
C5 C4 C3 C2 20.0(3) . . . . ?
C5 C6 C7 C8 3.9(4) . . . . ?
C73 O7 C72 C71 167.69(15) . . . . ?
C87 O12 C86 C85 179.33(15) . . . . ?
C3 C4 C5 C6 -11.6(3) . . . . ?
C2 C1 C8 C7 2.0(4) . . . . ?
C22 C17 C21 Sc1 -119.81(15) . . . . ?
C22 C17 C21 C20 174.23(14) . . . . ?
C22 C17 C21 C26 -0.9(2) . . . . ?
C22 C17 C18 Sc1 120.16(15) . . . . ?
C22 C17 C18 C19 -174.61(15) . . . . ?
C22 C17 C18 C23 -1.9(3) . . . . ?
C47 C48 C49 C50 -1.9(8) . . . . ?
C47 C46 C45 C52 -12.3(8) . . . . ?
C27 N3 C33 C34 79.88(19) . . . . ?
C27 N3 C39 C40 -163.68(18) . . . . ?
C6 C7 C8 C1 10.8(4) . . . . ?
C66 C61 C62 Sc2 -122.06(16) . . . . ?
C66 C61 C62 C63 170.62(15) . . . . ?
C66 C61 C62 C67 -3.6(3) . . . . ?
C66 C61 C65 Sc2 122.56(16) . . . . ?
C66 C61 C65 C64 -170.70(15) . . . . ?
C66 C61 C65 C70 4.8(3) . . . . ?
C82 N8 C76 C75 78.80(18) . . . . ?
C82 N8 C88 C87 -157.65(16) . . . . ?
C51 C50 C49 C48 -9.7(6) . . . . ?
C51 C52 C45 C46 9.1(7) . . . . ?
C48 C47 C46 Sc2 67.2(5) . . . . ?
C48 C47 C46 C45 -9.5(8) . . . . ?
C84 O11 C85 C86 -177.28(16) . . . . ?
C70 C65 C64 Sc2 117.98(16) . . . . ?
C70 C65 C64 C63 -176.12(15) . . . . ?
C70 C65 C64 C69 -2.1(3) . . . . ?
C72 O7 C73 C74 -179.85(14) . . . . ?
C8 C1 C2 Sc1 -83.0(2) . . . . ?
C8 C1 C2 C3 -19.1(3) . . . . ?
C25 C20 C19 Sc1 -117.95(16) . . . . ?
C25 C20 C19 C18 174.36(15) . . . . ?
C25 C20 C19 C24 1.2(3) . . . . ?
C81 O10 C80 C79 -175.20(17) . . . . ?
C46 C47 C48 Sc2 -63.7(5) . . . . ?
C46 C47 C48 C49 19.6(9) . . . . ?
C33 N3 C27 C28 -161.60(17) . . . . ?
C33 N3 C39 C40 76.2(2) . . . . ?
C30 O1 C31 C32 173.79(16) . . . . ?
C50 C51 C52 C45 7.4(6) . . . . ?
C28 O2 C29 C30 -177.89(17) . . . . ?
C31 O1 C30 C29 -174.29(17) . . . . ?
C77 N7 C71 C72 -157.32(17) . . . . ?
C77 N7 C83 C84 80.5(2) . . . . ?
C71 N7 C77 C78 81.7(2) . . . . ?
C71 N7 C83 C84 -158.66(17) . . . . ?
C23 C18 C19 Sc1 121.37(16) . . . . ?
C23 C18 C19 C20 -171.66(15) . . . . ?
C23 C18 C19 C24 1.7(3) . . . . ?
C52 C51 C50 C49 -2.6(5) . . . . ?
C83 N7 C77 C78 -157.64(19) . . . . ?
C83 N7 C71 C72 81.62(19) . . . . ?
C40 O6 C41 C42 -175.35(16) . . . . ?
C44 N4 C32 C31 -163.72(16) . . . . ?
C44 N4 C38 C37 74.9(2) . . . . ?
C32 N4 C44 C43 77.8(2) . . . . ?
C32 N4 C38 C37 -164.04(19) . . . . ?
C43 O5 C42 C41 -176.94(14) . . . . ?
C35 O4 C34 C33 169.97(15) . . . . ?
C78 O9 C79 C80 179.78(18) . . . . ?
C36 O3 C37 C38 179.07(18) . . . . ?
C85 O11 C84 C83 177.78(16) . . . . ?
C34 O4 C35 C36 178.55(15) . . . . ?
C29 O2 C28 C27 173.51(17) . . . . ?
C38 N4 C44 C43 -161.12(18) . . . . ?
C38 N4 C32 C31 75.0(2) . . . . ?
C80 O10 C81 C82 176.01(17) . . . . ?
C39 N3 C27 C28 78.1(2) . . . . ?
C39 N3 C33 C34 -159.47(15) . . . . ?
C86 O12 C87 C88 164.91(15) . . . . ?
C37 O3 C36 C35 -170.33(17) . . . . ?
C79 O9 C78 C77 163.34(17) . . . . ?
C51' C52' C45' Sc2 -58(2) . . . . ?
C51' C52' C45' C46' 10(3) . . . . ?
C51' C50' C49' C48' -11(3) . . . . ?
C52' C51' C50' C49' 0(3) . . . . ?
C52' C45' C46' Sc2 -89(2) . . . . ?
C52' C45' C46' C47' -25(4) . . . . ?
C50' C51' C52' C45' 8(3) . . . . ?
C50' C49' C48' Sc2 59(2) . . . . ?
C50' C49' C48' C47' -3(4) . . . . ?
C45' C46' C47' Sc2 -67(3) . . . . ?
C45' C46' C47' C48' 8(5) . . . . ?
C46' C47' C48' Sc2 -68(3) . . . . ?
C46' C47' C48' C49' 13(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
