# 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_7964
_database_code_depnum_ccdc_archive 'CCDC 2219302'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-11-13 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-13
_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 H36 K N2 O6, C40 H58 N4 S2 Sc'
_chemical_formula_sum            'C58 H94 K N6 O6 S2 Sc'
_chemical_formula_weight         1119.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc C H O N K S'
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'
S S 0.1246 0.1234 '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/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                   10.7649(6)
_cell_length_b                   25.5216(13)
_cell_length_c                   24.0285(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.632(6)
_cell_angle_gamma                90
_cell_volume                     6488.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8053
_cell_measurement_temperature    151(40)
_cell_measurement_theta_max      28.9340
_cell_measurement_theta_min      2.7290
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_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  0.0634
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(40)
_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    -44.00  55.00   0.50   75.03    --   -9.50  77.00  90.00  198
  2  ω     34.00  87.00   0.50   75.03    --    9.60  77.00  30.00  106
  3  ω    -19.00  65.00   0.50   75.03    --    9.60  57.00 -90.00  168
  4  ω    -18.00  19.00   0.50   75.03    --    9.60  77.00  30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0266977000
_diffrn_orient_matrix_UB_12      -0.0240811000
_diffrn_orient_matrix_UB_13      0.0066738000
_diffrn_orient_matrix_UB_21      -0.0061466000
_diffrn_orient_matrix_UB_22      -0.0080402000
_diffrn_orient_matrix_UB_23      -0.0286375000
_diffrn_orient_matrix_UB_31      0.0612128000
_diffrn_orient_matrix_UB_32      -0.0112915000
_diffrn_orient_matrix_UB_33      0.0060880000
_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                7328
_reflns_number_total             11420
_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         0.911
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1014
_refine_ls_restrained_S_all      1.028
_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)+(0.1260P)²+16.7847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.2998
_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), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C46(H46A,H46B), C55(H55A,H55B), C44(H44A,H44B), C43(H43A,
 H43B), C50(H50A,H50B), C47(H47A,H47B), C54(H54A,H54B), C45(H45A,H45B),
 C53(H53A,H53B), C56(H56A,H56B), C42(H42A,H42B), C57(H57A,H57B), C41(H41A,H41B),
  C58(H58A,H58B), C52(H52A,H52B), C51(H51A,H51B), C49(H49A,H49B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C14(H14), C18(H18), C15(H15), C4(H4), C5(H5), C17(H17)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C38(H38A,H38B,
 H38C), C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C22(H22A,
 H22B,H22C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C)
;
_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
K1 K 1.03291(12) 0.62646(4) 0.34648(5) 0.0580(3) Uani 1 1 d . . . . .
Sc1 Sc 0.53416(11) 0.41425(5) 0.19610(6) 0.0808(5) Uani 1 1 d . . . . .
S1 S 0.54726(13) 0.46444(6) 0.28993(7) 0.0679(5) Uani 1 1 d . . . . .
S2 S 0.74861(14) 0.37880(6) 0.25178(7) 0.0697(5) Uani 1 1 d . . . . .
N1 N 0.7388(4) 0.46664(18) 0.3805(2) 0.0580(12) Uani 1 1 d . . . . .
O5 O 1.1073(4) 0.5856(2) 0.4548(2) 0.0839(14) Uani 1 1 d . . . . .
O2 O 1.1618(5) 0.70706(19) 0.30019(19) 0.0934(17) Uani 1 1 d . . . . .
O3 O 0.8988(6) 0.5414(2) 0.2924(2) 0.1026(18) Uani 1 1 d . . . . .
O6 O 0.9841(4) 0.68219(19) 0.4414(2) 0.0839(13) Uani 1 1 d . . . . .
O1 O 1.2577(6) 0.6019(2) 0.3059(3) 0.111(2) Uani 1 1 d . . . . .
C3 C 0.6911(5) 0.5125(2) 0.4029(2) 0.0531(13) Uani 1 1 d . . . . .
N2 N 0.7834(6) 0.3633(2) 0.3663(2) 0.0848(18) Uani 1 1 d . . . . .
O4 O 0.7987(7) 0.6405(3) 0.2717(3) 0.126(3) Uani 1 1 d . . . . .
C7 C 0.7199(5) 0.6012(2) 0.4346(3) 0.0618(15) Uani 1 1 d . . . . .
H7 H 0.765638 0.632194 0.434873 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7558(5) 0.5582(2) 0.4064(2) 0.0591(14) Uani 1 1 d . . . . .
H8 H 0.826449 0.560753 0.389407 0.071 Uiso 1 1 calc R U . . .
C1 C 0.6833(5) 0.4435(2) 0.3363(3) 0.0598(14) Uani 1 1 d . . . . .
C6 C 0.6193(5) 0.5999(2) 0.4622(3) 0.0620(15) Uani 1 1 d . . . . .
C9 C 0.5848(6) 0.6468(3) 0.4968(3) 0.0687(16) Uani 1 1 d . . . . .
N3 N 0.6336(6) 0.4351(3) 0.1249(3) 0.104(2) Uani 1 1 d . . . . .
N4 N 0.4850(6) 0.4880(3) 0.1456(3) 0.104(2) Uani 1 1 d . . . . .
C2 C 0.7426(5) 0.3920(2) 0.3223(3) 0.0683(17) Uani 1 1 d . . . . .
N5 N 1.1489(7) 0.5181(2) 0.3650(5) 0.122(3) Uani 1 1 d . . . . .
N6 N 0.9156(7) 0.7328(3) 0.3310(4) 0.115(3) Uani 1 1 d . . . . .
C13 C 0.8500(8) 0.3160(3) 0.3640(3) 0.090(2) Uani 1 1 d . . . . .
C14 C 0.7964(9) 0.2697(3) 0.3776(3) 0.106(3) Uani 1 1 d . . . . .
H14 H 0.711252 0.269412 0.380190 0.127 Uiso 1 1 calc R U . . .
C34 C 0.4665(6) 0.3218(3) 0.1725(4) 0.091(2) Uani 1 1 d . . . . .
C18 C 0.9749(8) 0.3155(3) 0.3591(3) 0.094(2) Uani 1 1 d . . . . .
H18 H 1.013232 0.345549 0.348389 0.113 Uiso 1 1 calc R U . . .
C48 C 0.9745(16) 0.4946(6) 0.2867(7) 0.197(11) Uani 1 1 d . . . . .
H48A H 0.919163 0.465619 0.272547 0.236 Uiso 1 1 calc R U . . .
H48B H 1.029572 0.501269 0.259736 0.236 Uiso 1 1 calc R U . . .
C15 C 0.8655(10) 0.2232(3) 0.3875(3) 0.107(3) Uani 1 1 d . . . . .
H15 H 0.825729 0.192710 0.395996 0.129 Uiso 1 1 calc R U . . .
C4 C 0.5892(7) 0.5107(3) 0.4290(4) 0.099(3) Uani 1 1 d . . . . .
H4 H 0.540353 0.480456 0.426431 0.118 Uiso 1 1 calc R U . . .
C46 C 1.0103(9) 0.7703(3) 0.3132(6) 0.141(5) Uani 1 1 d . . . . .
H46A H 0.965409 0.800315 0.294624 0.170 Uiso 1 1 calc R U . . .
H46B H 1.066877 0.782813 0.346748 0.170 Uiso 1 1 calc R U . . .
C39 C 0.5574(8) 0.2811(3) 0.1595(4) 0.106(3) Uani 1 1 d . . . . .
H39A H 0.564234 0.283355 0.120287 0.159 Uiso 1 1 calc R U . . .
H39B H 0.527192 0.246894 0.167133 0.159 Uiso 1 1 calc R U . . .
H39C H 0.638868 0.286822 0.182697 0.159 Uiso 1 1 calc R U . . .
C16 C 0.9919(10) 0.2223(4) 0.3847(3) 0.115(4) Uani 1 1 d . . . . .
C5 C 0.5566(7) 0.5532(3) 0.4593(4) 0.111(3) Uani 1 1 d . . . . .
H5 H 0.489480 0.549716 0.478470 0.133 Uiso 1 1 calc R U . . .
C55 C 1.0604(8) 0.6108(5) 0.4994(3) 0.116(4) Uani 1 1 d . . . . .
H55A H 1.110271 0.600635 0.535595 0.139 Uiso 1 1 calc R U . . .
H55B H 0.973431 0.600402 0.498695 0.139 Uiso 1 1 calc R U . . .
C17 C 1.0448(10) 0.2683(4) 0.3705(3) 0.114(3) Uani 1 1 d . . . . .
H17 H 1.130109 0.268495 0.368302 0.136 Uiso 1 1 calc R U . . .
C44 C 1.2497(9) 0.6845(4) 0.2657(3) 0.112(4) Uani 1 1 d . . . . .
H44A H 1.201657 0.667943 0.232164 0.134 Uiso 1 1 calc R U . . .
H44B H 1.300364 0.712179 0.253605 0.134 Uiso 1 1 calc R U . . .
C43 C 1.3308(9) 0.6466(4) 0.2980(4) 0.104(3) Uani 1 1 d . . . . .
H43A H 1.397893 0.636804 0.278064 0.124 Uiso 1 1 calc R U . . .
H43B H 1.368811 0.661246 0.334376 0.124 Uiso 1 1 calc R U . . .
C50 C 0.7221(12) 0.5946(5) 0.2607(5) 0.153(6) Uani 1 1 d . . . . .
H50A H 0.650502 0.601344 0.230658 0.184 Uiso 1 1 calc R U . . .
H50B H 0.690444 0.584450 0.294439 0.184 Uiso 1 1 calc R U . . .
C21 C 1.0127(11) 0.1289(3) 0.3566(3) 0.128(4) Uani 1 1 d . . . . .
H21A H 0.923913 0.126000 0.356961 0.192 Uiso 1 1 calc R U . . .
H21B H 1.053397 0.096142 0.368143 0.192 Uiso 1 1 calc R U . . .
H21C H 1.024843 0.137380 0.319093 0.192 Uiso 1 1 calc R U . . .
C47 C 1.0477(13) 0.4813(4) 0.3399(9) 0.193(9) Uani 1 1 d . . . . .
H47A H 1.086161 0.447425 0.336316 0.231 Uiso 1 1 calc R U . . .
H47B H 0.990776 0.477278 0.366561 0.231 Uiso 1 1 calc R U . . .
C35 C 0.3906(8) 0.3540(3) 0.1327(4) 0.115(3) Uani 1 1 d . . . . .
C19 C 1.0692(11) 0.1715(4) 0.3971(4) 0.134(4) Uani 1 1 d . . . . .
C54 C 1.1084(7) 0.5309(4) 0.4603(4) 0.119(4) Uani 1 1 d . . . . .
H54A H 1.023517 0.517236 0.448426 0.143 Uiso 1 1 calc R U . . .
H54B H 1.137380 0.521283 0.499654 0.143 Uiso 1 1 calc R U . . .
C45 C 1.0854(10) 0.7463(4) 0.2748(5) 0.130(4) Uani 1 1 d . . . . .
H45A H 1.028775 0.732195 0.242107 0.156 Uiso 1 1 calc R U . . .
H45B H 1.136990 0.772989 0.261567 0.156 Uiso 1 1 calc R U . . .
C33 C 0.4361(7) 0.3319(3) 0.2266(4) 0.104(3) Uani 1 1 d . . . . .
C53 C 1.1914(8) 0.5088(4) 0.4258(7) 0.148(6) Uani 1 1 d . . . . .
H53A H 1.197920 0.471308 0.432460 0.178 Uiso 1 1 calc R U . . .
H53B H 1.275105 0.523677 0.437311 0.178 Uiso 1 1 calc R U . . .
C23 C 0.5783(10) 0.4816(4) 0.1160(4) 0.113(3) Uani 1 1 d . . . . .
C56 C 1.0676(9) 0.6671(5) 0.4919(4) 0.119(3) Uani 1 1 d . . . . .
H56A H 1.044536 0.684920 0.524091 0.143 Uiso 1 1 calc R U . . .
H56B H 1.153514 0.676938 0.489461 0.143 Uiso 1 1 calc R U . . .
C42 C 1.3371(9) 0.5632(3) 0.3440(5) 0.122(4) Uani 1 1 d . . . . .
H42A H 1.350868 0.574391 0.383187 0.146 Uiso 1 1 calc R U . . .
H42B H 1.418064 0.557642 0.332663 0.146 Uiso 1 1 calc R U . . .
C32 C 0.3377(8) 0.3709(4) 0.2153(6) 0.135(5) Uani 1 1 d . . . . .
C31 C 0.3103(8) 0.3825(4) 0.1592(7) 0.152(6) Uani 1 1 d . . . . .
C57 C 0.9707(11) 0.7375(3) 0.4343(5) 0.135(4) Uani 1 1 d . . . . .
H57A H 1.051510 0.752984 0.431454 0.162 Uiso 1 1 calc R U . . .
H57B H 0.942485 0.752649 0.466892 0.162 Uiso 1 1 calc R U . . .
C12 C 0.6438(12) 0.6982(3) 0.4810(5) 0.144(4) Uani 1 1 d . . . . .
H12A H 0.732647 0.698233 0.496441 0.216 Uiso 1 1 calc R U . . .
H12B H 0.604173 0.727239 0.496182 0.216 Uiso 1 1 calc R U . . .
H12C H 0.631392 0.701244 0.440547 0.216 Uiso 1 1 calc R U . . .
C41 C 1.2556(9) 0.5146(3) 0.3347(7) 0.170(6) Uani 1 1 d . . . . .
H41A H 1.223470 0.510204 0.294485 0.204 Uiso 1 1 calc R U . . .
H41B H 1.306487 0.484120 0.347856 0.204 Uiso 1 1 calc R U . . .
C38 C 0.4924(9) 0.3051(4) 0.2801(4) 0.133(4) Uani 1 1 d . . . . .
H38A H 0.577625 0.294945 0.278677 0.199 Uiso 1 1 calc R U . . .
H38B H 0.443531 0.274523 0.284911 0.199 Uiso 1 1 calc R U . . .
H38C H 0.492535 0.328494 0.311431 0.199 Uiso 1 1 calc R U . . .
C58 C 0.8735(11) 0.7492(3) 0.3802(9) 0.175(7) Uani 1 1 d . . . . .
H58A H 0.794720 0.731530 0.382385 0.210 Uiso 1 1 calc R U . . .
H58B H 0.856946 0.786552 0.377836 0.210 Uiso 1 1 calc R U . . .
C25 C 0.7432(9) 0.4235(5) 0.0961(4) 0.133(4) Uani 1 1 d . . . . .
H25 H 0.726205 0.438033 0.057635 0.160 Uiso 1 1 calc R U . . .
C52 C 0.8002(10) 0.7317(4) 0.2859(6) 0.179(7) Uani 1 1 d . . . . .
H52A H 0.824782 0.735869 0.249253 0.214 Uiso 1 1 calc R U . . .
H52B H 0.746294 0.761070 0.291224 0.214 Uiso 1 1 calc R U . . .
C11 C 0.6400(15) 0.6398(5) 0.5560(4) 0.192(7) Uani 1 1 d . . . . .
H11A H 0.605033 0.609089 0.570236 0.288 Uiso 1 1 calc R U . . .
H11B H 0.621691 0.669909 0.577063 0.288 Uiso 1 1 calc R U . . .
H11C H 0.729885 0.635869 0.559933 0.288 Uiso 1 1 calc R U . . .
C29 C 0.3533(10) 0.5424(4) 0.1906(4) 0.140(4) Uani 1 1 d . . . . .
H29A H 0.292017 0.514927 0.189134 0.209 Uiso 1 1 calc R U . . .
H29B H 0.311748 0.575795 0.189563 0.209 Uiso 1 1 calc R U . . .
H29C H 0.414590 0.539542 0.224959 0.209 Uiso 1 1 calc R U . . .
C40 C 0.3867(12) 0.3534(4) 0.0685(4) 0.164(5) Uani 1 1 d . . . . .
H40A H 0.318188 0.374970 0.050153 0.246 Uiso 1 1 calc R U . . .
H40B H 0.374511 0.318155 0.054716 0.246 Uiso 1 1 calc R U . . .
H40C H 0.464988 0.366777 0.060641 0.246 Uiso 1 1 calc R U . . .
C22 C 1.2051(12) 0.1787(5) 0.3921(6) 0.197(8) Uani 1 1 d . . . . .
H22A H 1.249565 0.146215 0.400370 0.296 Uiso 1 1 calc R U . . .
H22B H 1.242826 0.204982 0.418565 0.296 Uiso 1 1 calc R U . . .
H22C H 1.209911 0.189622 0.354360 0.296 Uiso 1 1 calc R U . . .
C28 C 0.4181(10) 0.5379(4) 0.1410(4) 0.132(4) Uani 1 1 d . . . . .
H28 H 0.481003 0.565965 0.143682 0.158 Uiso 1 1 calc R U . . .
C10 C 0.4480(10) 0.6554(7) 0.4866(9) 0.280(13) Uani 1 1 d . . . . .
H10A H 0.419200 0.664230 0.447467 0.420 Uiso 1 1 calc R U . . .
H10B H 0.428728 0.683571 0.510036 0.420 Uiso 1 1 calc R U . . .
H10C H 0.406360 0.624049 0.495428 0.420 Uiso 1 1 calc R U . . .
C20 C 1.0618(16) 0.1523(5) 0.4589(4) 0.218(9) Uani 1 1 d . . . . .
H20A H 1.104748 0.176975 0.485945 0.327 Uiso 1 1 calc R U . . .
H20B H 1.101347 0.118610 0.465383 0.327 Uiso 1 1 calc R U . . .
H20C H 0.974917 0.149767 0.462830 0.327 Uiso 1 1 calc R U . . .
C24 C 0.6232(13) 0.5226(5) 0.0773(5) 0.156(4) Uani 1 1 d . . . . .
H24A H 0.635910 0.555573 0.096758 0.233 Uiso 1 1 calc R U . . .
H24B H 0.560502 0.526618 0.043534 0.233 Uiso 1 1 calc R U . . .
H24C H 0.701299 0.511276 0.067322 0.233 Uiso 1 1 calc R U . . .
C27 C 0.7575(12) 0.3673(5) 0.0933(6) 0.169(5) Uani 1 1 d . . . . .
H27A H 0.828160 0.359216 0.075606 0.253 Uiso 1 1 calc R U . . .
H27B H 0.682046 0.352335 0.071528 0.253 Uiso 1 1 calc R U . . .
H27C H 0.771661 0.353012 0.130888 0.253 Uiso 1 1 calc R U . . .
C36 C 0.2014(9) 0.4166(4) 0.1316(9) 0.264(12) Uani 1 1 d . . . . .
H36A H 0.178354 0.439978 0.159318 0.395 Uiso 1 1 calc R U . . .
H36B H 0.130357 0.394857 0.116452 0.395 Uiso 1 1 calc R U . . .
H36C H 0.226165 0.436534 0.101626 0.395 Uiso 1 1 calc R U . . .
C37 C 0.2677(10) 0.3870(5) 0.2635(7) 0.219(9) Uani 1 1 d . . . . .
H37A H 0.328202 0.392848 0.297632 0.329 Uiso 1 1 calc R U . . .
H37B H 0.210881 0.359522 0.269629 0.329 Uiso 1 1 calc R U . . .
H37C H 0.220778 0.418593 0.253095 0.329 Uiso 1 1 calc R U . . .
C26 C 0.8680(9) 0.4462(7) 0.1289(5) 0.206(8) Uani 1 1 d . . . . .
H26A H 0.851537 0.478707 0.146248 0.309 Uiso 1 1 calc R U . . .
H26B H 0.925178 0.452178 0.103231 0.309 Uiso 1 1 calc R U . . .
H26C H 0.905164 0.421818 0.157603 0.309 Uiso 1 1 calc R U . . .
C30 C 0.3234(13) 0.5451(6) 0.0850(5) 0.198(7) Uani 1 1 d . . . . .
H30A H 0.367791 0.544101 0.053854 0.297 Uiso 1 1 calc R U . . .
H30B H 0.281459 0.578226 0.085419 0.297 Uiso 1 1 calc R U . . .
H30C H 0.262047 0.517390 0.080943 0.297 Uiso 1 1 calc R U . . .
C51 C 0.7272(10) 0.6820(5) 0.2861(6) 0.180(7) Uani 1 1 d . . . . .
H51A H 0.707506 0.676133 0.323429 0.216 Uiso 1 1 calc R U . . .
H51B H 0.648360 0.684377 0.259166 0.216 Uiso 1 1 calc R U . . .
C49 C 0.7989(15) 0.5532(6) 0.2442(4) 0.167(7) Uani 1 1 d . . . . .
H49A H 0.835444 0.564296 0.212132 0.200 Uiso 1 1 calc R U . . .
H49B H 0.747756 0.522324 0.233369 0.200 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
K1 O5 2.781(5) . ?
K1 O2 2.822(4) . ?
K1 O3 2.791(5) . ?
K1 O6 2.818(4) . ?
K1 O1 2.841(5) . ?
K1 O4 2.835(6) . ?
K1 N5 3.034(8) . ?
K1 N6 2.987(7) . ?
Sc1 S1 2.5742(19) . ?
Sc1 S2 2.6072(18) . ?
Sc1 N3 2.244(8) . ?
Sc1 N4 2.250(8) . ?
Sc1 C34 2.502(7) . ?
Sc1 C35 2.492(6) . ?
Sc1 C33 2.521(10) . ?
Sc1 C23 2.687(13) . ?
Sc1 C32 2.504(9) . ?
Sc1 C31 2.542(8) . ?
S1 C1 1.752(6) . ?
S2 C2 1.739(7) . ?
N1 C3 1.422(7) . ?
N1 C1 1.265(7) . ?
O5 C55 1.418(10) . ?
O5 C54 1.403(9) . ?
O2 C44 1.485(11) . ?
O2 C45 1.365(11) . ?
O3 C48 1.467(17) . ?
O3 C49 1.460(15) . ?
O6 C56 1.423(11) . ?
O6 C57 1.426(11) . ?
O1 C43 1.419(8) . ?
O1 C42 1.500(11) . ?
C3 C8 1.354(8) . ?
C3 C4 1.362(8) . ?
N2 C2 1.295(8) . ?
N2 C13 1.411(8) . ?
O4 C50 1.429(11) . ?
O4 C51 1.390(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(8) . ?
C7 C6 1.370(8) . ?
C8 H8 0.9300 . ?
C1 C2 1.525(8) . ?
C6 C9 1.542(8) . ?
C6 C5 1.365(9) . ?
C9 C12 1.536(12) . ?
C9 C11 1.447(11) . ?
C9 C10 1.465(12) . ?
N3 C23 1.327(11) . ?
N3 C25 1.503(12) . ?
N4 C23 1.342(12) . ?
N4 C28 1.456(11) . ?
N5 C47 1.478(14) . ?
N5 C53 1.468(15) . ?
N5 C41 1.471(10) . ?
N6 C46 1.517(12) . ?
N6 C58 1.405(17) . ?
N6 C52 1.492(11) . ?
C13 C14 1.381(12) . ?
C13 C18 1.371(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(10) . ?
C34 C39 1.500(10) . ?
C34 C35 1.403(10) . ?
C34 C33 1.422(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.420(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.42(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.469(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C16 C17 1.375(14) . ?
C16 C19 1.539(10) . ?
C5 H5 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.452(14) . ?
C17 H17 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.431(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.440(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C19 1.509(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C35 C31 1.373(14) . ?
C35 C40 1.534(15) . ?
C19 C22 1.501(18) . ?
C19 C20 1.579(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.443(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C33 C32 1.443(13) . ?
C33 C38 1.483(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C23 C24 1.537(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.512(11) . ?
C32 C31 1.360(18) . ?
C32 C37 1.548(15) . ?
C31 C36 1.511(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.541(17) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C27 1.447(14) . ?
C25 C26 1.540(13) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.494(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.493(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.541(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 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
O5 K1 O2 124.36(14) . . ?
O5 K1 O3 100.31(17) . . ?
O5 K1 O6 59.74(16) . . ?
O5 K1 O1 97.00(18) . . ?
O5 K1 O4 135.16(16) . . ?
O5 K1 N5 58.8(2) . . ?
O5 K1 N6 119.9(2) . . ?
O2 K1 O1 60.93(18) . . ?
O2 K1 O4 95.89(15) . . ?
O2 K1 N5 120.22(18) . . ?
O2 K1 N6 61.1(2) . . ?
O3 K1 O2 129.29(15) . . ?
O3 K1 O6 127.69(14) . . ?
O3 K1 O1 93.94(15) . . ?
O3 K1 O4 58.7(2) . . ?
O3 K1 N5 61.5(2) . . ?
O3 K1 N6 118.6(2) . . ?
O6 K1 O2 97.45(16) . . ?
O6 K1 O1 133.38(15) . . ?
O6 K1 O4 99.9(2) . . ?
O6 K1 N5 118.4(2) . . ?
O6 K1 N6 60.3(2) . . ?
O1 K1 N5 59.66(18) . . ?
O1 K1 N6 121.7(2) . . ?
O4 K1 O1 121.6(2) . . ?
O4 K1 N5 120.1(2) . . ?
O4 K1 N6 60.0(2) . . ?
N6 K1 N5 178.5(3) . . ?
S1 Sc1 S2 79.80(6) . . ?
S1 Sc1 C23 108.68(18) . . ?
S2 Sc1 C23 109.4(2) . . ?
N3 Sc1 S1 126.37(18) . . ?
N3 Sc1 S2 88.39(17) . . ?
N3 Sc1 N4 59.2(3) . . ?
N3 Sc1 C34 102.2(3) . . ?
N3 Sc1 C35 90.5(3) . . ?
N3 Sc1 C33 134.8(3) . . ?
N3 Sc1 C23 29.5(3) . . ?
N3 Sc1 C32 141.6(3) . . ?
N3 Sc1 C31 111.4(4) . . ?
N4 Sc1 S1 91.47(18) . . ?
N4 Sc1 S2 131.69(19) . . ?
N4 Sc1 C34 129.6(2) . . ?
N4 Sc1 C35 97.4(3) . . ?
N4 Sc1 C33 141.7(3) . . ?
N4 Sc1 C23 29.9(2) . . ?
N4 Sc1 C32 110.3(4) . . ?
N4 Sc1 C31 88.0(3) . . ?
C34 Sc1 S1 129.3(2) . . ?
C34 Sc1 S2 88.99(15) . . ?
C34 Sc1 C33 32.9(3) . . ?
C34 Sc1 C23 121.6(3) . . ?
C34 Sc1 C32 53.5(3) . . ?
C34 Sc1 C31 53.3(2) . . ?
C35 Sc1 S1 140.4(3) . . ?
C35 Sc1 S2 119.37(18) . . ?
C35 Sc1 C34 32.6(2) . . ?
C35 Sc1 C33 54.4(3) . . ?
C35 Sc1 C23 97.4(3) . . ?
C35 Sc1 C32 52.5(4) . . ?
C35 Sc1 C31 31.6(3) . . ?
C33 Sc1 S1 96.8(2) . . ?
C33 Sc1 S2 86.56(19) . . ?
C33 Sc1 C23 151.7(3) . . ?
C33 Sc1 C31 54.2(4) . . ?
C32 Sc1 S1 88.3(2) . . ?
C32 Sc1 S2 116.8(3) . . ?
C32 Sc1 C33 33.4(3) . . ?
C32 Sc1 C23 133.0(4) . . ?
C32 Sc1 C31 31.3(4) . . ?
C31 Sc1 S1 111.1(3) . . ?
C31 Sc1 S2 139.6(3) . . ?
C31 Sc1 C23 103.6(4) . . ?
C1 S1 Sc1 107.99(19) . . ?
C2 S2 Sc1 104.1(2) . . ?
C1 N1 C3 123.7(4) . . ?
C55 O5 K1 117.1(5) . . ?
C54 O5 K1 117.2(5) . . ?
C54 O5 C55 112.1(7) . . ?
C44 O2 K1 110.3(4) . . ?
C45 O2 K1 114.2(5) . . ?
C45 O2 C44 115.4(8) . . ?
C48 O3 K1 115.4(6) . . ?
C49 O3 K1 116.8(6) . . ?
C49 O3 C48 115.7(9) . . ?
C56 O6 K1 111.7(5) . . ?
C56 O6 C57 113.8(8) . . ?
C57 O6 K1 115.7(5) . . ?
C43 O1 K1 113.4(5) . . ?
C43 O1 C42 110.1(7) . . ?
C42 O1 K1 111.2(4) . . ?
C8 C3 N1 121.1(5) . . ?
C8 C3 C4 116.6(5) . . ?
C4 C3 N1 121.7(5) . . ?
C2 N2 C13 123.3(6) . . ?
C50 O4 K1 115.4(6) . . ?
C51 O4 K1 114.0(6) . . ?
C51 O4 C50 110.1(10) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(6) . . ?
C3 C8 C7 122.0(5) . . ?
C3 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N1 C1 S1 126.9(4) . . ?
N1 C1 C2 115.9(5) . . ?
C2 C1 S1 117.2(4) . . ?
C7 C6 C9 122.1(5) . . ?
C5 C6 C7 115.2(5) . . ?
C5 C6 C9 122.6(6) . . ?
C12 C9 C6 112.2(6) . . ?
C11 C9 C6 109.8(6) . . ?
C11 C9 C12 103.5(9) . . ?
C11 C9 C10 113.7(12) . . ?
C10 C9 C6 111.2(6) . . ?
C10 C9 C12 106.2(10) . . ?
C23 N3 Sc1 94.1(6) . . ?
C23 N3 C25 118.0(10) . . ?
C25 N3 Sc1 146.1(7) . . ?
C23 N4 Sc1 93.4(6) . . ?
C23 N4 C28 118.3(9) . . ?
C28 N4 Sc1 146.7(7) . . ?
N2 C2 S2 128.2(5) . . ?
N2 C2 C1 113.5(6) . . ?
C1 C2 S2 118.3(5) . . ?
C47 N5 K1 105.4(7) . . ?
C53 N5 K1 109.7(5) . . ?
C53 N5 C47 111.9(10) . . ?
C53 N5 C41 110.8(10) . . ?
C41 N5 K1 108.7(6) . . ?
C41 N5 C47 110.2(8) . . ?
C46 N6 K1 108.5(6) . . ?
C58 N6 K1 111.2(6) . . ?
C58 N6 C46 112.8(9) . . ?
C58 N6 C52 105.2(11) . . ?
C52 N6 K1 110.5(6) . . ?
C52 N6 C46 108.6(8) . . ?
C14 C13 N2 119.0(8) . . ?
C18 C13 N2 121.7(8) . . ?
C18 C13 C14 118.1(7) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(9) . . ?
C15 C14 H14 118.9 . . ?
C39 C34 Sc1 121.8(5) . . ?
C35 C34 Sc1 73.3(4) . . ?
C35 C34 C39 125.7(8) . . ?
C35 C34 C33 108.4(7) . . ?
C33 C34 Sc1 74.3(4) . . ?
C33 C34 C39 125.8(7) . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
O3 C48 H48A 109.8 . . ?
O3 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C47 C48 O3 109.6(9) . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
N6 C46 H46A 109.0 . . ?
N6 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C45 C46 N6 113.0(8) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
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 . . ?
C15 C16 C17 117.1(8) . . ?
C15 C16 C19 120.7(11) . . ?
C17 C16 C19 122.3(11) . . ?
C6 C5 C4 122.6(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O5 C55 H55A 110.0 . . ?
O5 C55 H55B 110.0 . . ?
O5 C55 C56 108.6(7) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C18 C17 H17 118.5 . . ?
C16 C17 C18 123.0(10) . . ?
C16 C17 H17 118.5 . . ?
O2 C44 H44A 109.6 . . ?
O2 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C43 C44 O2 110.4(6) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
O1 C43 C44 108.6(8) . . ?
O1 C43 H43A 110.0 . . ?
O1 C43 H43B 110.0 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O4 C50 H50A 110.1 . . ?
O4 C50 H50B 110.1 . . ?
O4 C50 C49 108.1(11) . . ?
H50A C50 H50B 108.4 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
N5 C47 H47A 107.9 . . ?
N5 C47 H47B 107.9 . . ?
C48 C47 N5 117.6(13) . . ?
C48 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C34 C35 Sc1 74.1(4) . . ?
C34 C35 C40 125.8(8) . . ?
C31 C35 Sc1 76.2(4) . . ?
C31 C35 C34 109.3(10) . . ?
C31 C35 C40 124.6(9) . . ?
C40 C35 Sc1 121.3(7) . . ?
C16 C19 C20 108.8(8) . . ?
C21 C19 C16 110.1(7) . . ?
C21 C19 C20 107.3(10) . . ?
C22 C19 C16 112.4(11) . . ?
C22 C19 C21 108.7(8) . . ?
C22 C19 C20 109.3(10) . . ?
O5 C54 H54A 109.8 . . ?
O5 C54 H54B 109.8 . . ?
O5 C54 C53 109.3(6) . . ?
H54A C54 H54B 108.3 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
O2 C45 C46 112.4(9) . . ?
O2 C45 H45A 109.1 . . ?
O2 C45 H45B 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C34 C33 Sc1 72.8(5) . . ?
C34 C33 C32 103.7(9) . . ?
C34 C33 C38 125.7(8) . . ?
C32 C33 Sc1 72.7(6) . . ?
C32 C33 C38 130.5(10) . . ?
C38 C33 Sc1 120.7(5) . . ?
N5 C53 H53A 108.9 . . ?
N5 C53 H53B 108.9 . . ?
C54 C53 N5 113.4(7) . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
N3 C23 Sc1 56.4(6) . . ?
N3 C23 N4 112.5(10) . . ?
N3 C23 C24 121.6(11) . . ?
N4 C23 Sc1 56.7(6) . . ?
N4 C23 C24 125.9(9) . . ?
C24 C23 Sc1 170.6(7) . . ?
O6 C56 C55 109.5(7) . . ?
O6 C56 H56A 109.8 . . ?
O6 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O1 C42 H42A 111.5 . . ?
O1 C42 H42B 111.5 . . ?
O1 C42 C41 101.5(9) . . ?
H42A C42 H42B 109.3 . . ?
C41 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
C33 C32 Sc1 73.9(5) . . ?
C33 C32 C37 118.9(14) . . ?
C31 C32 Sc1 75.9(7) . . ?
C31 C32 C33 110.7(8) . . ?
C31 C32 C37 129.7(12) . . ?
C37 C32 Sc1 124.4(5) . . ?
C35 C31 Sc1 72.2(4) . . ?
C35 C31 C36 127.3(14) . . ?
C32 C31 Sc1 72.8(4) . . ?
C32 C31 C35 107.8(8) . . ?
C32 C31 C36 124.6(13) . . ?
C36 C31 Sc1 125.4(7) . . ?
O6 C57 H57A 109.8 . . ?
O6 C57 H57B 109.8 . . ?
O6 C57 C58 109.3(7) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C41 C42 111.2(7) . . ?
N5 C41 H41A 109.4 . . ?
N5 C41 H41B 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
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 . . ?
N6 C58 C57 112.2(8) . . ?
N6 C58 H58A 109.2 . . ?
N6 C58 H58B 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
N3 C25 H25 109.5 . . ?
N3 C25 C26 112.0(7) . . ?
C27 C25 N3 108.4(11) . . ?
C27 C25 H25 109.5 . . ?
C27 C25 C26 107.8(11) . . ?
C26 C25 H25 109.5 . . ?
N6 C52 H52A 109.1 . . ?
N6 C52 H52B 109.1 . . ?
N6 C52 C51 112.3(7) . . ?
H52A C52 H52B 107.9 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C28 C29 107.8(9) . . ?
N4 C28 H28 108.0 . . ?
N4 C28 C30 114.1(8) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.9(10) . . ?
C30 C28 H28 108.0 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
O4 C51 C52 109.3(11) . . ?
O4 C51 H51A 109.8 . . ?
O4 C51 H51B 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
O3 C49 H49A 110.1 . . ?
O3 C49 H49B 110.1 . . ?
C50 C49 O3 108.0(8) . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?

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
K1 O5 C55 C56 -42.7(8) . . . . ?
K1 O5 C54 C53 58.3(9) . . . . ?
K1 O2 C44 C43 -52.8(6) . . . . ?
K1 O2 C45 C46 56.3(8) . . . . ?
K1 O3 C48 C47 51.2(12) . . . . ?
K1 O3 C49 C50 -48.5(10) . . . . ?
K1 O6 C56 C55 -55.2(8) . . . . ?
K1 O6 C57 C58 51.5(11) . . . . ?
K1 O1 C43 C44 -49.7(8) . . . . ?
K1 O1 C42 C41 67.6(7) . . . . ?
K1 O4 C50 C49 -51.1(11) . . . . ?
K1 O4 C51 C52 60.0(11) . . . . ?
K1 N5 C47 C48 43.6(13) . . . . ?
K1 N5 C53 C54 37.2(9) . . . . ?
K1 N5 C41 C42 44.4(13) . . . . ?
K1 N6 C46 C45 37.3(10) . . . . ?
K1 N6 C58 C57 43.8(10) . . . . ?
K1 N6 C52 C51 36.6(15) . . . . ?
Sc1 S1 C1 N1 162.1(5) . . . . ?
Sc1 S1 C1 C2 -17.6(5) . . . . ?
Sc1 S2 C2 N2 141.9(6) . . . . ?
Sc1 S2 C2 C1 -38.5(5) . . . . ?
Sc1 N3 C23 N4 -9.2(6) . . . . ?
Sc1 N3 C23 C24 169.0(7) . . . . ?
Sc1 N3 C25 C27 42.1(12) . . . . ?
Sc1 N3 C25 C26 -76.7(15) . . . . ?
Sc1 N4 C23 N3 9.1(6) . . . . ?
Sc1 N4 C23 C24 -169.0(8) . . . . ?
Sc1 N4 C28 C29 -0.5(14) . . . . ?
Sc1 N4 C28 C30 -124.1(11) . . . . ?
Sc1 C34 C35 C31 -68.7(6) . . . . ?
Sc1 C34 C35 C40 117.4(9) . . . . ?
Sc1 C34 C33 C32 66.6(5) . . . . ?
Sc1 C34 C33 C38 -115.9(8) . . . . ?
Sc1 C35 C31 C32 -64.6(6) . . . . ?
Sc1 C35 C31 C36 121.3(11) . . . . ?
Sc1 C33 C32 C31 67.7(7) . . . . ?
Sc1 C33 C32 C37 -120.9(6) . . . . ?
Sc1 C32 C31 C35 64.1(7) . . . . ?
Sc1 C32 C31 C36 -121.5(9) . . . . ?
S1 C1 C2 S2 40.0(6) . . . . ?
S1 C1 C2 N2 -140.3(5) . . . . ?
N1 C3 C8 C7 -171.4(5) . . . . ?
N1 C3 C4 C5 168.5(8) . . . . ?
N1 C1 C2 S2 -139.7(5) . . . . ?
N1 C1 C2 N2 39.9(8) . . . . ?
O5 C55 C56 O6 65.5(9) . . . . ?
O5 C54 C53 N5 -63.9(11) . . . . ?
O2 C44 C43 O1 70.3(8) . . . . ?
O3 C48 C47 N5 -66.8(14) . . . . ?
O6 C57 C58 N6 -65.6(11) . . . . ?
O1 C42 C41 N5 -76.1(12) . . . . ?
C3 N1 C1 S1 6.1(9) . . . . ?
C3 N1 C1 C2 -174.2(5) . . . . ?
C3 C4 C5 C6 3.9(15) . . . . ?
N2 C13 C14 C15 -166.7(6) . . . . ?
N2 C13 C18 C17 165.0(6) . . . . ?
O4 C50 C49 O3 64.5(11) . . . . ?
C7 C6 C9 C12 18.8(9) . . . . ?
C7 C6 C9 C11 -95.8(10) . . . . ?
C7 C6 C9 C10 137.5(12) . . . . ?
C7 C6 C5 C4 -2.3(13) . . . . ?
C8 C3 C4 C5 -2.2(12) . . . . ?
C8 C7 C6 C9 175.9(6) . . . . ?
C8 C7 C6 C5 -0.6(10) . . . . ?
C1 N1 C3 C8 -117.4(7) . . . . ?
C1 N1 C3 C4 72.3(9) . . . . ?
C6 C7 C8 C3 2.1(9) . . . . ?
C9 C6 C5 C4 -178.8(8) . . . . ?
C2 N2 C13 C14 -115.6(8) . . . . ?
C2 N2 C13 C18 76.7(9) . . . . ?
N6 C46 C45 O2 -65.2(10) . . . . ?
N6 C52 C51 O4 -65.9(16) . . . . ?
C13 N2 C2 S2 4.5(11) . . . . ?
C13 N2 C2 C1 -175.1(7) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C13 C18 C17 C16 2.1(11) . . . . ?
C14 C13 C18 C17 -2.8(10) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?
C14 C15 C16 C19 178.5(7) . . . . ?
C34 C35 C31 Sc1 67.4(6) . . . . ?
C34 C35 C31 C32 2.8(10) . . . . ?
C34 C35 C31 C36 -171.4(9) . . . . ?
C34 C33 C32 Sc1 -66.8(5) . . . . ?
C34 C33 C32 C31 0.9(9) . . . . ?
C34 C33 C32 C37 172.4(7) . . . . ?
C18 C13 C14 C15 1.4(11) . . . . ?
C48 O3 C49 C50 170.6(9) . . . . ?
C15 C16 C17 C18 0.2(11) . . . . ?
C15 C16 C19 C21 59.0(12) . . . . ?
C15 C16 C19 C22 -179.7(8) . . . . ?
C15 C16 C19 C20 -58.4(11) . . . . ?
C4 C3 C8 C7 -0.6(9) . . . . ?
C46 N6 C58 C57 -78.3(10) . . . . ?
C46 N6 C52 C51 155.5(13) . . . . ?
C39 C34 C35 Sc1 -117.5(8) . . . . ?
C39 C34 C35 C31 173.7(8) . . . . ?
C39 C34 C35 C40 -0.1(14) . . . . ?
C39 C34 C33 Sc1 118.2(7) . . . . ?
C39 C34 C33 C32 -175.2(7) . . . . ?
C39 C34 C33 C38 2.3(12) . . . . ?
C5 C6 C9 C12 -164.9(9) . . . . ?
C5 C6 C9 C11 80.5(11) . . . . ?
C5 C6 C9 C10 -46.2(14) . . . . ?
C55 O5 C54 C53 -162.0(8) . . . . ?
C17 C16 C19 C21 -120.9(10) . . . . ?
C17 C16 C19 C22 0.4(11) . . . . ?
C17 C16 C19 C20 121.7(11) . . . . ?
C44 O2 C45 C46 -174.2(7) . . . . ?
C43 O1 C42 C41 -165.9(6) . . . . ?
C50 O4 C51 C52 -168.5(9) . . . . ?
C47 N5 C53 C54 -79.5(10) . . . . ?
C47 N5 C41 C42 159.5(12) . . . . ?
C35 C34 C33 Sc1 -65.9(6) . . . . ?
C35 C34 C33 C32 0.8(8) . . . . ?
C35 C34 C33 C38 178.2(8) . . . . ?
C19 C16 C17 C18 -179.9(6) . . . . ?
C54 O5 C55 C56 177.5(7) . . . . ?
C45 O2 C44 C43 175.9(6) . . . . ?
C33 C34 C35 Sc1 66.5(5) . . . . ?
C33 C34 C35 C31 -2.2(9) . . . . ?
C33 C34 C35 C40 -176.1(8) . . . . ?
C33 C32 C31 Sc1 -66.5(6) . . . . ?
C33 C32 C31 C35 -2.3(11) . . . . ?
C33 C32 C31 C36 172.1(8) . . . . ?
C53 N5 C47 C48 162.8(11) . . . . ?
C53 N5 C41 C42 -76.1(12) . . . . ?
C23 N3 C25 C27 -158.6(8) . . . . ?
C23 N3 C25 C26 82.5(12) . . . . ?
C23 N4 C28 C29 -160.9(8) . . . . ?
C23 N4 C28 C30 75.5(13) . . . . ?
C56 O6 C57 C58 -177.1(9) . . . . ?
C42 O1 C43 C44 -175.0(7) . . . . ?
C57 O6 C56 C55 171.5(7) . . . . ?
C41 N5 C47 C48 -73.5(14) . . . . ?
C41 N5 C53 C54 157.1(7) . . . . ?
C38 C33 C32 Sc1 115.9(8) . . . . ?
C38 C33 C32 C31 -176.4(8) . . . . ?
C38 C33 C32 C37 -4.9(12) . . . . ?
C58 N6 C46 C45 160.9(10) . . . . ?
C58 N6 C52 C51 -83.5(14) . . . . ?
C25 N3 C23 Sc1 -168.6(6) . . . . ?
C25 N3 C23 N4 -177.7(6) . . . . ?
C25 N3 C23 C24 0.5(11) . . . . ?
C52 N6 C46 C45 -82.9(11) . . . . ?
C52 N6 C58 C57 163.5(7) . . . . ?
C40 C35 C31 Sc1 -118.7(9) . . . . ?
C40 C35 C31 C32 176.7(9) . . . . ?
C40 C35 C31 C36 2.6(16) . . . . ?
C28 N4 C23 Sc1 169.4(7) . . . . ?
C28 N4 C23 N3 178.5(6) . . . . ?
C28 N4 C23 C24 0.4(12) . . . . ?
C37 C32 C31 Sc1 123.3(9) . . . . ?
C37 C32 C31 C35 -172.5(8) . . . . ?
C37 C32 C31 C36 1.8(16) . . . . ?
C51 O4 C50 C49 178.1(10) . . . . ?
C49 O3 C48 C47 -167.3(10) . . . . ?

_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 0.500 370.9 33.5 ?
2 0.000 0.500 0.000 370.9 33.5 ?

_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.432
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
