# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_6106
_database_code_depnum_ccdc_archive 'CCDC 2163492'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 N4 Sc, C18 H36 K N2 O6'
_chemical_formula_sum            'C50 H78 K N6 O6 Sc'
_chemical_formula_weight         943.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N K Sc 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      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                   16.1547(3)
_cell_length_b                   17.8841(4)
_cell_length_c                   20.0564(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.467(2)
_cell_angle_gamma                90
_cell_volume                     5794.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23585
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      2.5300
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61414
_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    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66442
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.984
_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    -94.00 -53.00   0.50    4.85    --   -5.80 -77.00  60.00   82
  2  ω    -37.00 -11.00   0.50    4.85    --   -5.80 -77.00  60.00   52
  3  ω    -16.00  96.00   0.50    4.85    --    6.10  57.00 120.00  224
  4  ω     33.00  96.00   0.50    4.85    --    6.10  82.00 -60.00  126
  5  ω    -25.00  14.00   0.50    4.85    --    6.10 -57.00 -30.00   78
  6  ω     19.00  96.00   0.50    4.85    --    6.10  82.00 150.00  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      0.0382377000
_diffrn_orient_matrix_UB_12      0.0185672000
_diffrn_orient_matrix_UB_13      0.0053575000
_diffrn_orient_matrix_UB_21      0.0003399000
_diffrn_orient_matrix_UB_22      -0.0123062000
_diffrn_orient_matrix_UB_23      0.0336087000
_diffrn_orient_matrix_UB_31      0.0215067000
_diffrn_orient_matrix_UB_32      -0.0328627000
_diffrn_orient_matrix_UB_33      -0.0095944000
_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                11045
_reflns_number_total             13242
_reflns_odcompleteness_completeness 99.84
_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 1.5 (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         0.311
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13242
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.045
_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)+(0.0560P)²+1.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1016
_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. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2: within 1.7A with sigma of 0.0005 and sigma for
terminal atoms of 0.001 within 1.7A
3. Others
 Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(H8A)=1-FVAR(1)
 Sof(C7B)=Sof(H7B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C8B)=Sof(H8B)=
 Sof(C3B)=Sof(C4B)=Sof(H4B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C49(H49A,H49B), C50(H50A,H50B)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C7B(H7B), C5B(H5B), C6B(H6B), C8B(H8B), C4B(H4B)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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 0.23852(2) 0.52225(2) 0.31899(2) 0.02468(6) Uani 1 1 d . . . . .
K1 K 0.71854(2) 0.51685(2) 0.26219(2) 0.03579(7) Uani 1 1 d . . . . .
O1 O 0.64899(6) 0.40159(6) 0.34353(5) 0.0444(2) Uani 1 1 d . . . . .
O2 O 0.54568(6) 0.50060(6) 0.27099(5) 0.0441(2) Uani 1 1 d . . . . .
O3 O 0.81491(6) 0.42102(6) 0.18228(5) 0.0456(2) Uani 1 1 d . . . . .
O4 O 0.72514(7) 0.54206(6) 0.12267(5) 0.0523(3) Uani 1 1 d . . . . .
O5 O 0.85262(6) 0.56125(6) 0.34155(5) 0.0461(2) Uani 1 1 d . . . . .
O6 O 0.74013(6) 0.66947(6) 0.29406(5) 0.0466(2) Uani 1 1 d . . . . .
N1 N 0.30218(6) 0.43871(6) 0.26117(5) 0.03206(19) Uani 1 1 d . U . . .
N2 N 0.26293(7) 0.58177(6) 0.22818(5) 0.03407(19) Uani 1 1 d . U . . .
N3 N 0.29418(6) 0.61440(6) 0.38059(5) 0.0337(2) Uani 1 1 d . . . . .
N4 N 0.31714(6) 0.49617(6) 0.41185(5) 0.0300(2) Uani 1 1 d . . . . .
N5 N 0.82956(7) 0.39826(7) 0.32643(6) 0.0400(2) Uani 1 1 d . . . . .
N6 N 0.60636(8) 0.63348(7) 0.19854(6) 0.0450(3) Uani 1 1 d . . . . .
C1 C 0.31340(8) 0.45943(7) 0.20021(6) 0.03283(18) Uani 1 1 d . U . . .
C2 C 0.29671(8) 0.54060(7) 0.18258(6) 0.03328(18) Uani 1 1 d . U . . .
C3A C 0.3242(9) 0.4080(7) 0.1479(7) 0.040(3) Uani 0.41(2) 1 d . . P A 1
C4A C 0.3906(12) 0.3582(8) 0.1502(6) 0.069(3) Uani 0.41(2) 1 d . . P A 1
H4A H 0.427875 0.362462 0.186923 0.082 Uiso 0.41(2) 1 calc R U P A 1
C5A C 0.4071(16) 0.3017(7) 0.1023(7) 0.101(6) Uani 0.41(2) 1 d . . P A 1
H5A H 0.455690 0.271782 0.104554 0.122 Uiso 0.41(2) 1 calc R U P A 1
C6A C 0.3496(19) 0.2927(6) 0.0529(7) 0.100(7) Uani 0.41(2) 1 d . . P A 1
H6A H 0.356804 0.253905 0.021082 0.121 Uiso 0.41(2) 1 calc R U P A 1
C7A C 0.2804(15) 0.3388(8) 0.0480(6) 0.090(4) Uani 0.41(2) 1 d . . P A 1
H7A H 0.241793 0.332457 0.012461 0.108 Uiso 0.41(2) 1 calc R U P A 1
C8A C 0.2686(9) 0.3936(7) 0.0947(6) 0.052(2) Uani 0.41(2) 1 d . . P A 1
H8A H 0.220192 0.423582 0.091169 0.062 Uiso 0.41(2) 1 calc R U P A 1
C9 C 0.32127(8) 0.57344(7) 0.11640(6) 0.0319(2) Uani 1 1 d . . . . .
C10 C 0.38955(8) 0.54927(7) 0.08001(6) 0.0363(3) Uani 1 1 d . . . . .
H10 H 0.418476 0.505647 0.093899 0.044 Uiso 1 1 calc R U . . .
C11 C 0.41605(9) 0.58772(8) 0.02387(7) 0.0433(3) Uani 1 1 d . . . . .
H11 H 0.463878 0.571325 0.000819 0.052 Uiso 1 1 calc R U . . .
C12 C 0.37305(11) 0.64970(8) 0.00149(7) 0.0484(3) Uani 1 1 d . . . . .
H12 H 0.391196 0.676242 -0.036726 0.058 Uiso 1 1 calc R U . . .
C13 C 0.30347(11) 0.67265(8) 0.03525(7) 0.0502(4) Uani 1 1 d . . . . .
H13 H 0.272449 0.714113 0.019166 0.060 Uiso 1 1 calc R U . . .
C14 C 0.27837(10) 0.63574(8) 0.09248(6) 0.0422(3) Uani 1 1 d . . . . .
H14 H 0.231182 0.653193 0.115768 0.051 Uiso 1 1 calc R U . . .
C15 C 0.33892(7) 0.56779(7) 0.41786(6) 0.0306(2) Uani 1 1 d . . . . .
C16 C 0.40934(9) 0.59456(8) 0.46231(8) 0.0458(3) Uani 1 1 d . . . . .
H16A H 0.442436 0.631553 0.438254 0.069 Uiso 1 1 calc R U . . .
H16B H 0.444393 0.551988 0.474746 0.069 Uiso 1 1 calc R U . . .
H16C H 0.386675 0.617446 0.502629 0.069 Uiso 1 1 calc R U . . .
C17 C 0.30968(9) 0.69481(7) 0.38019(7) 0.0409(3) Uani 1 1 d . . . . .
H17 H 0.339531 0.708775 0.422250 0.049 Uiso 1 1 calc R U . . .
C18 C 0.22861(11) 0.73638(9) 0.37724(10) 0.0620(5) Uani 1 1 d . . . . .
H18A H 0.195432 0.723470 0.416276 0.093 Uiso 1 1 calc R U . . .
H18B H 0.198411 0.722386 0.336546 0.093 Uiso 1 1 calc R U . . .
H18C H 0.239267 0.790325 0.376987 0.093 Uiso 1 1 calc R U . . .
C19 C 0.36213(15) 0.71741(10) 0.32122(12) 0.0801(6) Uani 1 1 d . . . . .
H19A H 0.336693 0.698558 0.279999 0.120 Uiso 1 1 calc R U . . .
H19B H 0.417769 0.696222 0.326337 0.120 Uiso 1 1 calc R U . . .
H19C H 0.365856 0.772052 0.319182 0.120 Uiso 1 1 calc R U . . .
C20 C 0.36255(7) 0.43719(7) 0.44694(6) 0.0334(3) Uani 1 1 d . . . . .
H20 H 0.423056 0.448249 0.443655 0.040 Uiso 1 1 calc R U . . .
C21 C 0.34599(9) 0.36256(7) 0.41302(7) 0.0426(3) Uani 1 1 d . . . . .
H21A H 0.357221 0.366984 0.365235 0.064 Uiso 1 1 calc R U . . .
H21B H 0.287996 0.348387 0.419397 0.064 Uiso 1 1 calc R U . . .
H21C H 0.382098 0.324210 0.432559 0.064 Uiso 1 1 calc R U . . .
C22 C 0.34015(10) 0.43298(9) 0.52087(7) 0.0469(3) Uani 1 1 d . . . . .
H22A H 0.375303 0.395754 0.543102 0.070 Uiso 1 1 calc R U . . .
H22B H 0.281931 0.418519 0.525203 0.070 Uiso 1 1 calc R U . . .
H22C H 0.348884 0.481985 0.541641 0.070 Uiso 1 1 calc R U . . .
C23 C 0.11380(7) 0.46043(8) 0.37146(6) 0.0336(3) Uani 1 1 d . . . . .
C24 C 0.11230(7) 0.43791(7) 0.30372(6) 0.0338(3) Uani 1 1 d . . . . .
C25 C 0.09708(7) 0.50178(8) 0.26412(6) 0.0345(3) Uani 1 1 d . . . . .
C26 C 0.08773(7) 0.56394(7) 0.30718(6) 0.0342(3) Uani 1 1 d . . . . .
C27 C 0.09885(7) 0.53841(8) 0.37367(6) 0.0339(3) Uani 1 1 d . . . . .
C7B C 0.3177(6) 0.3195(5) 0.0567(4) 0.068(2) Uani 0.59(2) 1 d . . P A 2
H7B H 0.281065 0.302291 0.022726 0.081 Uiso 0.59(2) 1 calc R U P A 2
C28 C 0.12011(9) 0.41033(9) 0.43138(7) 0.0472(3) Uani 1 1 d . . . . .
H28A H 0.159427 0.431757 0.463572 0.071 Uiso 1 1 calc R U . . .
H28B H 0.139421 0.360782 0.417596 0.071 Uiso 1 1 calc R U . . .
H28C H 0.065600 0.405761 0.452081 0.071 Uiso 1 1 calc R U . . .
C29 C 0.12123(9) 0.35928(8) 0.27874(8) 0.0481(3) Uani 1 1 d . . . . .
H29A H 0.066490 0.335885 0.275479 0.072 Uiso 1 1 calc R U . . .
H29B H 0.156099 0.330688 0.309773 0.072 Uiso 1 1 calc R U . . .
H29C H 0.146935 0.359895 0.234653 0.072 Uiso 1 1 calc R U . . .
C30 C 0.08795(9) 0.50438(10) 0.18938(7) 0.0499(4) Uani 1 1 d . . . . .
H30A H 0.121901 0.545087 0.171662 0.075 Uiso 1 1 calc R U . . .
H30B H 0.029772 0.512987 0.177476 0.075 Uiso 1 1 calc R U . . .
H30C H 0.106238 0.456740 0.170363 0.075 Uiso 1 1 calc R U . . .
C31 C 0.06567(9) 0.64114(9) 0.28381(8) 0.0500(4) Uani 1 1 d . . . . .
H31A H 0.061612 0.674618 0.322330 0.075 Uiso 1 1 calc R U . . .
H31B H 0.012374 0.639734 0.260149 0.075 Uiso 1 1 calc R U . . .
H31C H 0.108594 0.659493 0.253698 0.075 Uiso 1 1 calc R U . . .
C32 C 0.09359(9) 0.58334(9) 0.43706(7) 0.0463(3) Uani 1 1 d . . . . .
H32A H 0.055349 0.558871 0.467831 0.069 Uiso 1 1 calc R U . . .
H32B H 0.073411 0.633742 0.426744 0.069 Uiso 1 1 calc R U . . .
H32C H 0.148597 0.586635 0.457816 0.069 Uiso 1 1 calc R U . . .
C33 C 0.78182(9) 0.35770(9) 0.37687(8) 0.0487(3) Uani 1 1 d . . . . .
H33A H 0.777173 0.389483 0.417080 0.058 Uiso 1 1 calc R U . . .
H33B H 0.812641 0.312008 0.389725 0.058 Uiso 1 1 calc R U . . .
C34 C 0.69631(9) 0.33566(9) 0.35421(9) 0.0502(4) Uani 1 1 d . . . . .
H34A H 0.699445 0.306450 0.312377 0.060 Uiso 1 1 calc R U . . .
H34B H 0.669751 0.304166 0.388539 0.060 Uiso 1 1 calc R U . . .
C35 C 0.56539(9) 0.38476(9) 0.32684(9) 0.0504(4) Uani 1 1 d . . . . .
H35A H 0.541678 0.350805 0.360673 0.060 Uiso 1 1 calc R U . . .
H35B H 0.562713 0.359443 0.282977 0.060 Uiso 1 1 calc R U . . .
C36 C 0.51718(8) 0.45573(10) 0.32433(8) 0.0499(4) Uani 1 1 d . . . . .
H36A H 0.457645 0.444475 0.317903 0.060 Uiso 1 1 calc R U . . .
H36B H 0.523909 0.483081 0.366952 0.060 Uiso 1 1 calc R U . . .
C37 C 0.50215(9) 0.57020(9) 0.26947(8) 0.0502(4) Uani 1 1 d . . . . .
H37A H 0.520228 0.601902 0.307343 0.060 Uiso 1 1 calc R U . . .
H37B H 0.441934 0.561213 0.273506 0.060 Uiso 1 1 calc R U . . .
C38 C 0.51973(9) 0.60881(10) 0.20531(8) 0.0535(4) Uani 1 1 d . . . . .
H38A H 0.506087 0.574505 0.168068 0.064 Uiso 1 1 calc R U . . .
H38B H 0.483052 0.652950 0.201293 0.064 Uiso 1 1 calc R U . . .
C39 C 0.85849(9) 0.34645(9) 0.27480(8) 0.0491(3) Uani 1 1 d . . . . .
H39A H 0.813473 0.310858 0.263817 0.059 Uiso 1 1 calc R U . . .
H39B H 0.905768 0.317296 0.292732 0.059 Uiso 1 1 calc R U . . .
C40 C 0.88489(9) 0.38548(10) 0.21209(8) 0.0513(4) Uani 1 1 d . . . . .
H40A H 0.927882 0.423185 0.222712 0.062 Uiso 1 1 calc R U . . .
H40B H 0.908671 0.348777 0.180642 0.062 Uiso 1 1 calc R U . . .
C41 C 0.83274(12) 0.45181(10) 0.11889(8) 0.0605(4) Uani 1 1 d . . . . .
H41A H 0.858622 0.413326 0.090350 0.073 Uiso 1 1 calc R U . . .
H41B H 0.872141 0.493865 0.123941 0.073 Uiso 1 1 calc R U . . .
C42 C 0.75507(14) 0.47871(10) 0.08730(8) 0.0634(5) Uani 1 1 d . . . . .
H42A H 0.765491 0.492457 0.040294 0.076 Uiso 1 1 calc R U . . .
H42B H 0.713029 0.438440 0.087815 0.076 Uiso 1 1 calc R U . . .
C43 C 0.64719(12) 0.56743(10) 0.09600(8) 0.0599(4) Uani 1 1 d . . . . .
H43A H 0.603352 0.530388 0.105641 0.072 Uiso 1 1 calc R U . . .
H43B H 0.650965 0.573334 0.047035 0.072 Uiso 1 1 calc R U . . .
C44 C 0.62641(13) 0.64134(10) 0.12780(8) 0.0598(4) Uani 1 1 d . . . . .
H44A H 0.674085 0.675679 0.123185 0.072 Uiso 1 1 calc R U . . .
H44B H 0.578609 0.663855 0.103999 0.072 Uiso 1 1 calc R U . . .
C45 C 0.90066(8) 0.43635(9) 0.35816(8) 0.0478(3) Uani 1 1 d . . . . .
H45A H 0.943144 0.446056 0.323938 0.057 Uiso 1 1 calc R U . . .
H45B H 0.925394 0.402655 0.392039 0.057 Uiso 1 1 calc R U . . .
C46 C 0.87827(9) 0.50873(9) 0.39085(7) 0.0473(3) Uani 1 1 d . . . . .
H46A H 0.832919 0.500427 0.422919 0.057 Uiso 1 1 calc R U . . .
H46B H 0.926695 0.528566 0.415703 0.057 Uiso 1 1 calc R U . . .
C47 C 0.85009(11) 0.63526(9) 0.36688(8) 0.0516(4) Uani 1 1 d . . . . .
C48 C 0.82215(10) 0.68774(10) 0.31366(9) 0.0519(4) Uani 1 1 d . . . . .
C49 C 0.70747(10) 0.72291(8) 0.24786(9) 0.0516(4) Uani 1 1 d . . . . .
H49A H 0.739349 0.721372 0.205936 0.062 Uiso 1 1 calc R U . . .
H49B H 0.712054 0.773861 0.266825 0.062 Uiso 1 1 calc R U . . .
C50 C 0.61830(10) 0.70470(8) 0.23386(9) 0.0525(4) Uani 1 1 d . . . . .
H50A H 0.588203 0.702709 0.276627 0.063 Uiso 1 1 calc R U . . .
H50B H 0.593709 0.745444 0.206786 0.063 Uiso 1 1 calc R U . . .
C5B C 0.4455(4) 0.3113(4) 0.1156(4) 0.0609(15) Uani 0.59(2) 1 d . . P A 2
H5B H 0.498592 0.289194 0.121335 0.073 Uiso 0.59(2) 1 calc R U P A 2
C6B C 0.3954(6) 0.2868(5) 0.0650(4) 0.0687(17) Uani 0.59(2) 1 d . . P A 2
H6B H 0.413171 0.248175 0.035988 0.082 Uiso 0.59(2) 1 calc R U P A 2
C8B C 0.2941(5) 0.3779(5) 0.0988(5) 0.0494(14) Uani 0.59(2) 1 d . . P A 2
H8B H 0.242633 0.402611 0.091924 0.059 Uiso 0.59(2) 1 calc R U P A 2
C3B C 0.3450(5) 0.3992(4) 0.1495(4) 0.0272(14) Uani 0.59(2) 1 d . . P A 2
C4B C 0.4215(4) 0.3666(4) 0.1580(3) 0.0412(11) Uani 0.59(2) 1 d . . P A 2
H4B H 0.457308 0.382448 0.193022 0.049 Uiso 0.59(2) 1 calc R U P A 2
H47A H 0.9058(11) 0.6509(10) 0.3813(9) 0.058(5) Uiso 1 1 d . . . . .
H47B H 0.8098(11) 0.6395(10) 0.4045(9) 0.059(5) Uiso 1 1 d . . . . .
H48A H 0.8584(10) 0.6856(9) 0.2748(9) 0.050(4) Uiso 1 1 d . . . . .
H48B H 0.8233(11) 0.7390(11) 0.3296(9) 0.060(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 N1 2.1572(10) . ?
Sc1 N2 2.1488(10) . ?
Sc1 N3 2.2434(10) . ?
Sc1 N4 2.2935(10) . ?
Sc1 C15 2.6784(12) . ?
Sc1 C23 2.5346(12) . ?
Sc1 C24 2.5527(12) . ?
Sc1 C25 2.5545(12) . ?
Sc1 C26 2.5568(12) . ?
Sc1 C27 2.5334(11) . ?
K1 O1 2.8640(10) . ?
K1 O2 2.8147(9) . ?
K1 O3 2.8231(10) . ?
K1 O4 2.8373(11) . ?
K1 O5 2.7928(10) . ?
K1 O6 2.8244(10) . ?
K1 N5 3.0555(12) . ?
K1 N6 3.0377(12) . ?
O1 C34 1.4205(18) . ?
O1 C35 1.4210(16) . ?
O2 C36 1.4171(18) . ?
O2 C37 1.4298(18) . ?
O3 C40 1.4242(19) . ?
O3 C41 1.4172(19) . ?
O4 C42 1.4235(19) . ?
O4 C43 1.438(2) . ?
O5 C46 1.4230(19) . ?
O5 C47 1.4184(19) . ?
O6 C48 1.4173(18) . ?
O6 C49 1.4291(19) . ?
N1 C1 1.2918(16) . ?
N2 C2 1.2978(16) . ?
N3 C15 1.3294(16) . ?
N3 C17 1.4597(16) . ?
N4 C15 1.3336(16) . ?
N4 C20 1.4620(15) . ?
N5 C33 1.4688(18) . ?
N5 C39 1.4686(19) . ?
N5 C45 1.4752(18) . ?
N6 C38 1.475(2) . ?
N6 C44 1.465(2) . ?
N6 C50 1.4693(19) . ?
C1 C2 1.5177(17) . ?
C1 C3A 1.407(14) . ?
C1 C3B 1.570(8) . ?
C2 C9 1.5075(17) . ?
C3A C4A 1.395(12) . ?
C3A C8A 1.412(19) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.423(16) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.362(19) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.392(14) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.371(17) . ?
C8A H8A 0.9500 . ?
C9 C10 1.3962(18) . ?
C9 C14 1.3952(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3875(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.5170(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.507(2) . ?
C17 C19 1.515(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.5209(19) . ?
C20 C22 1.5310(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4171(17) . ?
C23 C27 1.4162(19) . ?
C23 C28 1.5018(19) . ?
C24 C25 1.4116(19) . ?
C24 C29 1.5002(19) . ?
C25 C26 1.4165(18) . ?
C25 C30 1.5058(18) . ?
C26 C27 1.4196(18) . ?
C26 C31 1.5000(19) . ?
C27 C32 1.5070(18) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.394(10) . ?
C7B C8B 1.397(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.503(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.490(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.490(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.503(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.481(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.507(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.497(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.489(2) . ?
C47 H47A 0.984(18) . ?
C47 H47B 1.003(18) . ?
C48 H48A 0.978(17) . ?
C48 H48B 0.971(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.364(11) . ?
C5B C4B 1.362(11) . ?
C6B H6B 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C3B 1.358(12) . ?
C3B C4B 1.376(7) . ?
C4B H4B 0.9500 . ?

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 N3 127.89(4) . . ?
N1 Sc1 N4 91.86(4) . . ?
N1 Sc1 C15 108.67(4) . . ?
N1 Sc1 C23 107.77(4) . . ?
N1 Sc1 C24 84.84(4) . . ?
N1 Sc1 C25 95.62(4) . . ?
N1 Sc1 C26 127.60(4) . . ?
N1 Sc1 C27 137.89(4) . . ?
N2 Sc1 N1 78.22(4) . . ?
N2 Sc1 N3 91.57(4) . . ?
N2 Sc1 N4 133.22(4) . . ?
N2 Sc1 C15 111.27(4) . . ?
N2 Sc1 C23 136.05(4) . . ?
N2 Sc1 C24 110.05(4) . . ?
N2 Sc1 C25 82.85(4) . . ?
N2 Sc1 C26 87.61(4) . . ?
N2 Sc1 C27 118.73(4) . . ?
N3 Sc1 N4 59.03(4) . . ?
N3 Sc1 C15 29.70(4) . . ?
N3 Sc1 C23 114.09(4) . . ?
N3 Sc1 C24 144.72(4) . . ?
N3 Sc1 C25 134.07(4) . . ?
N3 Sc1 C26 102.36(4) . . ?
N3 Sc1 C27 91.84(4) . . ?
N4 Sc1 C15 29.85(4) . . ?
N4 Sc1 C23 90.63(4) . . ?
N4 Sc1 C24 114.44(4) . . ?
N4 Sc1 C25 143.91(4) . . ?
N4 Sc1 C26 130.95(4) . . ?
N4 Sc1 C27 99.26(4) . . ?
C23 Sc1 C15 107.69(4) . . ?
C23 Sc1 C24 32.35(4) . . ?
C23 Sc1 C25 53.49(4) . . ?
C23 Sc1 C26 53.53(4) . . ?
C24 Sc1 C15 138.32(4) . . ?
C24 Sc1 C25 32.09(4) . . ?
C24 Sc1 C26 53.25(4) . . ?
C25 Sc1 C15 153.72(4) . . ?
C25 Sc1 C26 32.18(4) . . ?
C26 Sc1 C15 123.41(4) . . ?
C27 Sc1 C15 100.42(4) . . ?
C27 Sc1 C23 32.45(4) . . ?
C27 Sc1 C24 53.56(4) . . ?
C27 Sc1 C25 53.56(4) . . ?
C27 Sc1 C26 32.38(4) . . ?
O1 K1 N5 59.47(3) . . ?
O1 K1 N6 119.87(3) . . ?
O2 K1 O1 59.73(3) . . ?
O2 K1 O3 121.66(3) . . ?
O2 K1 O4 97.09(3) . . ?
O2 K1 O6 101.91(3) . . ?
O2 K1 N5 118.76(3) . . ?
O2 K1 N6 60.56(3) . . ?
O3 K1 O1 96.15(3) . . ?
O3 K1 O4 60.74(3) . . ?
O3 K1 O6 130.35(3) . . ?
O3 K1 N5 59.57(3) . . ?
O3 K1 N6 120.54(3) . . ?
O4 K1 O1 133.97(3) . . ?
O4 K1 N5 119.97(3) . . ?
O4 K1 N6 60.23(3) . . ?
O5 K1 O1 100.73(3) . . ?
O5 K1 O2 139.37(3) . . ?
O5 K1 O3 93.87(3) . . ?
O5 K1 O4 118.80(3) . . ?
O5 K1 O6 60.16(3) . . ?
O5 K1 N5 60.48(3) . . ?
O5 K1 N6 120.10(3) . . ?
O6 K1 O1 127.95(3) . . ?
O6 K1 O4 93.67(3) . . ?
O6 K1 N5 120.29(3) . . ?
O6 K1 N6 60.24(3) . . ?
N6 K1 N5 179.30(3) . . ?
C34 O1 K1 118.04(8) . . ?
C34 O1 C35 111.66(11) . . ?
C35 O1 K1 113.25(8) . . ?
C36 O2 K1 115.75(8) . . ?
C36 O2 C37 110.26(11) . . ?
C37 O2 K1 113.37(8) . . ?
C40 O3 K1 118.18(8) . . ?
C41 O3 K1 112.99(9) . . ?
C41 O3 C40 112.55(12) . . ?
C42 O4 K1 112.37(9) . . ?
C42 O4 C43 111.45(13) . . ?
C43 O4 K1 112.17(9) . . ?
C46 O5 K1 115.36(8) . . ?
C47 O5 K1 116.42(9) . . ?
C47 O5 C46 112.10(11) . . ?
C48 O6 K1 113.51(9) . . ?
C48 O6 C49 111.42(11) . . ?
C49 O6 K1 117.08(8) . . ?
C1 N1 Sc1 112.42(8) . . ?
C2 N2 Sc1 113.42(8) . . ?
C15 N3 Sc1 93.59(7) . . ?
C15 N3 C17 121.90(11) . . ?
C17 N3 Sc1 142.06(8) . . ?
C15 N4 Sc1 91.26(7) . . ?
C15 N4 C20 121.22(10) . . ?
C20 N4 Sc1 144.10(8) . . ?
C33 N5 K1 108.87(8) . . ?
C33 N5 C45 110.01(11) . . ?
C39 N5 K1 109.25(8) . . ?
C39 N5 C33 110.24(12) . . ?
C39 N5 C45 110.15(11) . . ?
C45 N5 K1 108.28(8) . . ?
C38 N6 K1 108.61(9) . . ?
C44 N6 K1 109.70(9) . . ?
C44 N6 C38 109.59(13) . . ?
C44 N6 C50 110.77(13) . . ?
C50 N6 K1 108.49(9) . . ?
C50 N6 C38 109.63(12) . . ?
N1 C1 C2 117.96(11) . . ?
N1 C1 C3A 122.5(6) . . ?
N1 C1 C3B 117.7(3) . . ?
C2 C1 C3B 124.3(3) . . ?
C3A C1 C2 118.3(6) . . ?
N2 C2 C1 116.96(10) . . ?
N2 C2 C9 120.97(11) . . ?
C9 C2 C1 122.02(11) . . ?
C1 C3A C8A 126.9(9) . . ?
C4A C3A C1 119.4(12) . . ?
C4A C3A C8A 113.2(12) . . ?
C3A C4A H4A 117.3 . . ?
C3A C4A C5A 125.4(11) . . ?
C5A C4A H4A 117.3 . . ?
C4A C5A H5A 121.8 . . ?
C6A C5A C4A 116.4(8) . . ?
C6A C5A H5A 121.8 . . ?
C5A C6A H6A 119.2 . . ?
C5A C6A C7A 121.6(10) . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A C6A 119.5(11) . . ?
C8A C7A H7A 120.3 . . ?
C3A C8A H8A 118.1 . . ?
C7A C8A C3A 123.7(9) . . ?
C7A C8A H8A 118.1 . . ?
C10 C9 C2 123.67(11) . . ?
C14 C9 C2 118.71(11) . . ?
C14 C9 C10 117.37(11) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.35(12) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.19(13) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.28(13) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.62(13) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.11(13) . . ?
C13 C14 H14 119.4 . . ?
N3 C15 Sc1 56.72(6) . . ?
N3 C15 N4 114.18(10) . . ?
N3 C15 C16 122.28(11) . . ?
N4 C15 Sc1 58.88(6) . . ?
N4 C15 C16 123.53(11) . . ?
C16 C15 Sc1 167.87(9) . . ?
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 . . ?
N3 C17 H17 108.8 . . ?
N3 C17 C18 109.71(12) . . ?
N3 C17 C19 111.35(12) . . ?
C18 C17 H17 108.8 . . ?
C18 C17 C19 109.22(15) . . ?
C19 C17 H17 108.8 . . ?
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 . . ?
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 . . ?
N4 C20 H20 108.2 . . ?
N4 C20 C21 109.39(10) . . ?
N4 C20 C22 112.34(11) . . ?
C21 C20 H20 108.2 . . ?
C21 C20 C22 110.37(11) . . ?
C22 C20 H20 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 . . ?
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 . . ?
C24 C23 Sc1 74.53(7) . . ?
C24 C23 C28 126.75(13) . . ?
C27 C23 Sc1 73.72(7) . . ?
C27 C23 C24 107.95(11) . . ?
C27 C23 C28 124.96(12) . . ?
C28 C23 Sc1 122.92(8) . . ?
C23 C24 Sc1 73.13(7) . . ?
C23 C24 C29 125.84(13) . . ?
C25 C24 Sc1 74.02(7) . . ?
C25 C24 C23 108.12(11) . . ?
C25 C24 C29 125.98(12) . . ?
C29 C24 Sc1 121.00(8) . . ?
C24 C25 Sc1 73.88(7) . . ?
C24 C25 C26 108.12(11) . . ?
C24 C25 C30 126.88(13) . . ?
C26 C25 Sc1 74.00(7) . . ?
C26 C25 C30 124.94(13) . . ?
C30 C25 Sc1 120.29(9) . . ?
C25 C26 Sc1 73.82(7) . . ?
C25 C26 C27 107.87(11) . . ?
C25 C26 C31 123.93(12) . . ?
C27 C26 Sc1 72.90(6) . . ?
C27 C26 C31 128.13(12) . . ?
C31 C26 Sc1 121.41(9) . . ?
C23 C27 Sc1 73.82(6) . . ?
C23 C27 C26 107.92(11) . . ?
C23 C27 C32 124.22(12) . . ?
C26 C27 Sc1 74.71(6) . . ?
C26 C27 C32 127.83(13) . . ?
C32 C27 Sc1 118.85(8) . . ?
C6B C7B H7B 120.3 . . ?
C6B C7B C8B 119.4(6) . . ?
C8B C7B H7B 120.3 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
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 . . ?
N5 C33 H33A 108.7 . . ?
N5 C33 H33B 108.7 . . ?
N5 C33 C34 114.06(12) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
O1 C34 C33 108.66(12) . . ?
O1 C34 H34A 110.0 . . ?
O1 C34 H34B 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
O1 C35 H35A 109.9 . . ?
O1 C35 H35B 109.9 . . ?
O1 C35 C36 108.85(12) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
O2 C36 C35 109.56(12) . . ?
O2 C36 H36A 109.8 . . ?
O2 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O2 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
O2 C37 C38 108.95(13) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
N6 C38 C37 113.95(12) . . ?
N6 C38 H38A 108.8 . . ?
N6 C38 H38B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N5 C39 H39A 109.0 . . ?
N5 C39 H39B 109.0 . . ?
N5 C39 C40 113.02(13) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
O3 C40 C39 109.19(12) . . ?
O3 C40 H40A 109.8 . . ?
O3 C40 H40B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O3 C41 H41A 109.8 . . ?
O3 C41 H41B 109.8 . . ?
O3 C41 C42 109.41(14) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
O4 C42 C41 109.59(14) . . ?
O4 C42 H42A 109.8 . . ?
O4 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O4 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
O4 C43 C44 108.47(14) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
N6 C44 C43 112.19(13) . . ?
N6 C44 H44A 109.2 . . ?
N6 C44 H44B 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
N5 C45 H45A 108.9 . . ?
N5 C45 H45B 108.9 . . ?
N5 C45 C46 113.47(11) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
O5 C46 C45 109.67(12) . . ?
O5 C46 H46A 109.7 . . ?
O5 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O5 C47 C48 109.94(13) . . ?
O5 C47 H47A 110.0(10) . . ?
O5 C47 H47B 111.1(10) . . ?
C48 C47 H47A 107.6(10) . . ?
C48 C47 H47B 107.3(10) . . ?
H47A C47 H47B 110.8(14) . . ?
O6 C48 C47 109.32(12) . . ?
O6 C48 H48A 109.5(10) . . ?
O6 C48 H48B 108.9(11) . . ?
C47 C48 H48A 111.5(10) . . ?
C47 C48 H48B 110.7(10) . . ?
H48A C48 H48B 106.9(14) . . ?
O6 C49 H49A 109.9 . . ?
O6 C49 H49B 109.9 . . ?
O6 C49 C50 108.96(12) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
N6 C50 C49 113.59(13) . . ?
N6 C50 H50A 108.8 . . ?
N6 C50 H50B 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C6B C5B H5B 119.1 . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.7(6) . . ?
C7B C6B H6B 120.5 . . ?
C5B C6B C7B 118.9(7) . . ?
C5B C6B H6B 120.5 . . ?
C7B C8B H8B 120.2 . . ?
C3B C8B C7B 119.7(5) . . ?
C3B C8B H8B 120.2 . . ?
C8B C3B C1 118.6(5) . . ?
C8B C3B C4B 120.8(6) . . ?
C4B C3B C1 120.5(6) . . ?
C5B C4B C3B 119.4(6) . . ?
C5B C4B H4B 120.3 . . ?
C3B C4B H4B 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 N1 C1 C2 11.37(14) . . . . ?
Sc1 N1 C1 C3A -155.8(8) . . . . ?
Sc1 N1 C1 C3B -169.7(4) . . . . ?
Sc1 N2 C2 C1 -0.21(14) . . . . ?
Sc1 N2 C2 C9 -177.68(9) . . . . ?
Sc1 N3 C15 N4 -13.49(11) . . . . ?
Sc1 N3 C15 C16 165.61(11) . . . . ?
Sc1 N3 C17 C18 62.26(19) . . . . ?
Sc1 N3 C17 C19 -58.8(2) . . . . ?
Sc1 N4 C15 N3 13.17(10) . . . . ?
Sc1 N4 C15 C16 -165.92(11) . . . . ?
Sc1 N4 C20 C21 -7.92(18) . . . . ?
Sc1 N4 C20 C22 -130.86(12) . . . . ?
Sc1 C23 C24 C25 -66.31(8) . . . . ?
Sc1 C23 C24 C29 116.42(12) . . . . ?
Sc1 C23 C27 C26 67.52(8) . . . . ?
Sc1 C23 C27 C32 -114.22(12) . . . . ?
Sc1 C24 C25 C26 -66.64(8) . . . . ?
Sc1 C24 C25 C30 116.08(13) . . . . ?
Sc1 C25 C26 C27 -65.47(8) . . . . ?
Sc1 C25 C26 C31 117.31(12) . . . . ?
Sc1 C26 C27 C23 -66.92(8) . . . . ?
Sc1 C26 C27 C32 114.91(13) . . . . ?
K1 O1 C34 C33 50.59(15) . . . . ?
K1 O1 C35 C36 -50.54(14) . . . . ?
K1 O2 C36 C35 -47.44(14) . . . . ?
K1 O2 C37 C38 60.53(13) . . . . ?
K1 O3 C40 C39 52.22(14) . . . . ?
K1 O3 C41 C42 -50.43(16) . . . . ?
K1 O4 C42 C41 -49.77(17) . . . . ?
K1 O4 C43 C44 62.33(15) . . . . ?
K1 O5 C46 C45 58.02(13) . . . . ?
K1 O5 C47 C48 -43.54(15) . . . . ?
K1 O6 C48 C47 -51.14(15) . . . . ?
K1 O6 C49 C50 52.18(14) . . . . ?
K1 N5 C33 C34 44.89(15) . . . . ?
K1 N5 C39 C40 43.10(13) . . . . ?
K1 N5 C45 C46 38.29(14) . . . . ?
K1 N6 C38 C37 36.80(15) . . . . ?
K1 N6 C44 C43 38.09(17) . . . . ?
K1 N6 C50 C49 44.03(15) . . . . ?
O1 C35 C36 O2 65.89(16) . . . . ?
O2 C37 C38 N6 -67.11(17) . . . . ?
O3 C41 C42 O4 68.78(19) . . . . ?
O4 C43 C44 N6 -69.29(19) . . . . ?
O5 C47 C48 O6 63.37(18) . . . . ?
O6 C49 C50 N6 -66.13(17) . . . . ?
N1 C1 C2 N2 -7.89(17) . . . . ?
N1 C1 C2 C9 169.55(11) . . . . ?
N1 C1 C3A C4A -60.2(14) . . . . ?
N1 C1 C3A C8A 111.4(12) . . . . ?
N1 C1 C3B C8B 114.1(7) . . . . ?
N1 C1 C3B C4B -63.4(8) . . . . ?
N2 C2 C9 C10 146.82(13) . . . . ?
N2 C2 C9 C14 -27.28(18) . . . . ?
N5 C33 C34 O1 -65.46(17) . . . . ?
N5 C39 C40 O3 -64.78(16) . . . . ?
N5 C45 C46 O5 -66.08(16) . . . . ?
C1 C2 C9 C10 -30.52(18) . . . . ?
C1 C2 C9 C14 155.39(12) . . . . ?
C1 C3A C4A C5A 177.5(10) . . . . ?
C1 C3A C8A C7A -175.2(12) . . . . ?
C1 C3B C4B C5B 176.2(6) . . . . ?
C2 C1 C3A C4A 132.8(11) . . . . ?
C2 C1 C3A C8A -55.7(15) . . . . ?
C2 C1 C3B C8B -67.0(8) . . . . ?
C2 C1 C3B C4B 115.4(7) . . . . ?
C2 C9 C10 C11 -171.31(12) . . . . ?
C2 C9 C14 C13 173.62(13) . . . . ?
C3A C1 C2 N2 159.8(7) . . . . ?
C3A C1 C2 C9 -22.8(7) . . . . ?
C3A C4A C5A C6A -4.9(19) . . . . ?
C4A C3A C8A C7A -3.2(19) . . . . ?
C4A C5A C6A C7A 3(2) . . . . ?
C5A C6A C7A C8A -2(2) . . . . ?
C6A C7A C8A C3A 2(2) . . . . ?
C8A C3A C4A C5A 4.8(19) . . . . ?
C9 C10 C11 C12 -2.3(2) . . . . ?
C10 C9 C14 C13 -0.8(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 2.3(2) . . . . ?
C12 C13 C14 C9 -1.7(2) . . . . ?
C14 C9 C10 C11 2.86(19) . . . . ?
C15 N3 C17 C18 -141.06(14) . . . . ?
C15 N3 C17 C19 97.91(17) . . . . ?
C15 N4 C20 C21 -159.72(11) . . . . ?
C15 N4 C20 C22 77.35(15) . . . . ?
C17 N3 C15 Sc1 -165.89(13) . . . . ?
C17 N3 C15 N4 -179.38(11) . . . . ?
C17 N3 C15 C16 -0.28(19) . . . . ?
C20 N4 C15 Sc1 163.90(12) . . . . ?
C20 N4 C15 N3 177.07(10) . . . . ?
C20 N4 C15 C16 -2.02(18) . . . . ?
C23 C24 C25 Sc1 65.71(8) . . . . ?
C23 C24 C25 C26 -0.93(13) . . . . ?
C23 C24 C25 C30 -178.21(12) . . . . ?
C24 C23 C27 Sc1 -67.25(8) . . . . ?
C24 C23 C27 C26 0.27(13) . . . . ?
C24 C23 C27 C32 178.53(11) . . . . ?
C24 C25 C26 Sc1 66.57(8) . . . . ?
C24 C25 C26 C27 1.10(13) . . . . ?
C24 C25 C26 C31 -176.12(12) . . . . ?
C25 C26 C27 Sc1 66.08(8) . . . . ?
C25 C26 C27 C23 -0.85(13) . . . . ?
C25 C26 C27 C32 -179.02(12) . . . . ?
C27 C23 C24 Sc1 66.71(8) . . . . ?
C27 C23 C24 C25 0.41(13) . . . . ?
C27 C23 C24 C29 -176.87(12) . . . . ?
C7B C8B C3B C1 -174.1(7) . . . . ?
C7B C8B C3B C4B 3.4(14) . . . . ?
C28 C23 C24 Sc1 -119.80(12) . . . . ?
C28 C23 C24 C25 173.89(11) . . . . ?
C28 C23 C24 C29 -3.4(2) . . . . ?
C28 C23 C27 Sc1 119.12(12) . . . . ?
C28 C23 C27 C26 -173.36(11) . . . . ?
C28 C23 C27 C32 4.90(19) . . . . ?
C29 C24 C25 Sc1 -117.02(12) . . . . ?
C29 C24 C25 C26 176.34(12) . . . . ?
C29 C24 C25 C30 -0.9(2) . . . . ?
C30 C25 C26 Sc1 -116.09(12) . . . . ?
C30 C25 C26 C27 178.44(12) . . . . ?
C30 C25 C26 C31 1.2(2) . . . . ?
C31 C26 C27 Sc1 -116.86(13) . . . . ?
C31 C26 C27 C23 176.22(12) . . . . ?
C31 C26 C27 C32 -2.0(2) . . . . ?
C33 N5 C39 C40 162.70(12) . . . . ?
C33 N5 C45 C46 -80.59(15) . . . . ?
C34 O1 C35 C36 173.30(13) . . . . ?
C35 O1 C34 C33 -175.55(13) . . . . ?
C36 O2 C37 C38 -167.86(12) . . . . ?
C37 O2 C36 C35 -177.80(12) . . . . ?
C38 N6 C44 C43 -81.08(18) . . . . ?
C38 N6 C50 C49 162.50(13) . . . . ?
C39 N5 C33 C34 -74.93(16) . . . . ?
C39 N5 C45 C46 157.70(13) . . . . ?
C40 O3 C41 C42 172.56(13) . . . . ?
C41 O3 C40 C39 -173.18(13) . . . . ?
C42 O4 C43 C44 -170.68(14) . . . . ?
C43 O4 C42 C41 -176.66(14) . . . . ?
C44 N6 C38 C37 156.63(14) . . . . ?
C44 N6 C50 C49 -76.43(17) . . . . ?
C45 N5 C33 C34 163.40(13) . . . . ?
C45 N5 C39 C40 -75.71(15) . . . . ?
C46 O5 C47 C48 -179.43(12) . . . . ?
C47 O5 C46 C45 -165.60(12) . . . . ?
C48 O6 C49 C50 -174.83(13) . . . . ?
C49 O6 C48 C47 174.11(13) . . . . ?
C50 N6 C38 C37 -81.59(17) . . . . ?
C50 N6 C44 C43 157.83(15) . . . . ?
C6B C7B C8B C3B -3.7(13) . . . . ?
C6B C5B C4B C3B -0.5(11) . . . . ?
C8B C7B C6B C5B 2.0(12) . . . . ?
C8B C3B C4B C5B -1.3(13) . . . . ?
C3B C1 C2 N2 173.3(4) . . . . ?
C3B C1 C2 C9 -9.3(4) . . . . ?
C4B C5B C6B C7B 0.1(11) . . . . ?

_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 0.500 463.4 86.6 ?
2 0.000 0.500 0.000 463.4 86.6 ?
3 0.486 0.730 0.546 10.5 0.0 ?
4 0.486 0.770 0.046 10.5 0.0 ?
5 0.514 0.230 0.954 10.5 0.0 ?
6 0.514 0.270 0.454 10.5 0.0 ?

_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 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.742
_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_6255
_database_code_depnum_ccdc_archive 'CCDC 2163496'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H50 N4 Sc, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C66 H94 K N6 O7 Sc'
_chemical_formula_weight         1167.53
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3366(4)
_cell_length_b                   17.1251(5)
_cell_length_c                   18.0626(5)
_cell_angle_alpha                88.915(2)
_cell_angle_beta                 75.361(3)
_cell_angle_gamma                71.712(3)
_cell_volume                     3214.51(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14592
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0860
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45235
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.336
_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 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  18.00   0.50   13.43    --   -1.70 -77.00 150.00  104
  2  ω    -82.00 -37.00   0.50   13.43    --   -1.70 -77.00 150.00   90
  3  ω    -44.00  21.00   0.50   13.43    --    1.90 -37.00 -90.00  130
  4  ω    -79.00 -51.00   0.50   13.43    --    1.90 -37.00 -90.00   56
  5  ω    -77.00  20.00   0.50   13.43    --    1.90 -37.00  30.00  194
  6  ω    -79.00  -4.00   0.50   13.43    --    1.90 -37.00-180.00  150
;
_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      0.0257389000
_diffrn_orient_matrix_UB_12      -0.0115843000
_diffrn_orient_matrix_UB_13      -0.0397470000
_diffrn_orient_matrix_UB_21      0.0603299000
_diffrn_orient_matrix_UB_22      0.0022878000
_diffrn_orient_matrix_UB_23      0.0024077000
_diffrn_orient_matrix_UB_31      0.0188358000
_diffrn_orient_matrix_UB_32      -0.0420916000
_diffrn_orient_matrix_UB_33      0.0082940000
_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                11269
_reflns_number_total             14628
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 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         0.456
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         14628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.025
_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)+(0.0721P)²+1.7929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1455
_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:
 C29(H29), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C61(H61A,H61B), C54(H54A,H54B), C62(H62A,H62B), C60(H60A,
 H60B), C51(H51A,H51B), C45(H45A,H45B), C55(H55A,H55B), C50(H50A,H50B),
 C46(H46A,H46B), C53(H53A,H53B), C52(H52A,H52B), C56(H56A,H56B), C47(H47A,H47B),
  C49(H49A,H49B), C48(H48A,H48B), C58(H58A,H58B), C57(H57A,H57B), C64(H64A,
 H64B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C5(H5), C4(H4), C8(H8), C26(H26), C14(H14), C7(H7),
 C16(H16), C10(H10), C17(H17), C13(H13), C25(H25), C11(H11), C12(H12), C22(H22),
  C24(H24), C23(H23)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C30(H30A,H30B,
 H30C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C33(H33A,H33B,H33C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C)
;
_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 0.21708(3) 0.77726(2) 0.13773(2) 0.02117(9) Uani 1 1 d . . . . .
K1 K 0.51857(4) 0.26405(3) 0.30510(3) 0.02889(11) Uani 1 1 d . . . . .
O6 O 0.49406(14) 0.23426(9) 0.46130(9) 0.0324(3) Uani 1 1 d . . . . .
O4 O 0.66440(15) 0.09558(10) 0.26301(10) 0.0407(4) Uani 1 1 d . . . . .
O5 O 0.27918(14) 0.26251(10) 0.39849(9) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.47854(16) 0.18096(10) 0.18657(10) 0.0405(4) Uani 1 1 d . . . . .
O1 O 0.45862(17) 0.42739(10) 0.26316(11) 0.0463(4) Uani 1 1 d . . . . .
O2 O 0.70186(17) 0.34751(10) 0.28515(10) 0.0426(4) Uani 1 1 d . . . . .
N2 N 0.07228(15) 0.84121(10) 0.23877(9) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.25557(16) 0.69001(11) 0.22349(10) 0.0310(4) Uani 1 1 d . . . . .
N3 N 0.43149(16) 0.75486(10) 0.09437(10) 0.0292(4) Uani 1 1 d . . . . .
N4 N 0.29530(16) 0.88355(10) 0.10984(10) 0.0295(4) Uani 1 1 d . . . . .
N6 N 0.75666(17) 0.19002(12) 0.35775(11) 0.0360(4) Uani 1 1 d . . . . .
N5 N 0.28649(18) 0.33649(13) 0.24979(11) 0.0397(4) Uani 1 1 d . . . . .
C1 C 0.17871(18) 0.71486(12) 0.28953(11) 0.0258(4) Uani 1 1 d . . . . .
C20 C -0.14400(18) 0.88346(12) 0.37655(11) 0.0265(4) Uani 1 1 d . . . . .
H20 H -0.173570 0.882629 0.331922 0.032 Uiso 1 1 calc R U . . .
C2 C 0.07501(17) 0.80025(12) 0.29857(11) 0.0240(4) Uani 1 1 d . . . . .
C19 C -0.22774(18) 0.92947(12) 0.44193(11) 0.0274(4) Uani 1 1 d . . . . .
H19 H -0.314100 0.958405 0.441586 0.033 Uiso 1 1 calc R U . . .
C18 C -0.18794(19) 0.93431(12) 0.50853(11) 0.0270(4) Uani 1 1 d . . . . .
C15 C -0.01661(18) 0.83807(12) 0.37470(11) 0.0247(4) Uani 1 1 d . . . . .
C5 C 0.31963(19) 0.57808(14) 0.43424(13) 0.0324(4) Uani 1 1 d . . . . .
H5 H 0.400070 0.559312 0.446692 0.039 Uiso 1 1 calc R U . . .
C21 C -0.2745(2) 0.99017(13) 0.57600(12) 0.0306(4) Uani 1 1 d . . . . .
C9 C 0.23533(19) 0.49468(12) 0.53765(12) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.18832(18) 0.66145(12) 0.35652(11) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.30539(19) 0.63074(13) 0.37592(12) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.376793 0.646424 0.348403 0.038 Uiso 1 1 calc R U . . .
C6 C 0.21847(18) 0.55182(12) 0.47530(11) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.08672(19) 0.63569(13) 0.39758(12) 0.0289(4) Uani 1 1 d . . . . .
H8 H 0.005692 0.655693 0.385960 0.035 Uiso 1 1 calc R U . . .
C26 C -0.4075(2) 1.00599(14) 0.59521(13) 0.0356(5) Uani 1 1 d . . . . .
H26 H -0.443609 0.978265 0.566423 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1326(2) 0.49758(14) 0.60084(13) 0.0336(5) Uani 1 1 d . . . . .
H14 H 0.050541 0.536828 0.603894 0.040 Uiso 1 1 calc R U . . .
O7 O 0.9797(2) 0.37407(18) 0.16176(13) 0.0779(7) Uani 1 1 d . . . . .
C7 C 0.10183(19) 0.58122(13) 0.45526(12) 0.0290(4) Uani 1 1 d . . . . .
H7 H 0.031527 0.563738 0.481461 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1740(2) 0.66893(13) 0.06372(12) 0.0317(4) Uani 1 1 d . . . . .
C39 C 0.1078(2) 0.80105(13) 0.02914(12) 0.0330(4) Uani 1 1 d . . . . .
C29 C 0.5556(2) 0.69251(13) 0.09073(13) 0.0352(5) Uani 1 1 d . . . . .
H29 H 0.624740 0.708324 0.053480 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0201(2) 0.83896(14) 0.44258(12) 0.0330(5) Uani 1 1 d . . . . .
H16 H 0.104052 0.806177 0.444489 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3544(2) 0.43618(13) 0.53541(13) 0.0318(4) Uani 1 1 d . . . . .
H10 H 0.425876 0.432159 0.492936 0.038 Uiso 1 1 calc R U . . .
C27 C 0.41724(19) 0.83471(13) 0.09666(11) 0.0286(4) Uani 1 1 d . . . . .
C17 C -0.0631(2) 0.88663(14) 0.50747(12) 0.0350(5) Uani 1 1 d . . . . .
H17 H -0.033972 0.886693 0.552379 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0558(2) 0.71141(14) 0.11598(12) 0.0319(4) Uani 1 1 d . . . . .
C35 C 0.2069(2) 0.72442(15) 0.00992(11) 0.0337(5) Uani 1 1 d . . . . .
C59 C 0.2663(2) 0.26524(14) 0.47911(13) 0.0356(5) Uani 1 1 d . . . . .
H59A H 0.191412 0.248338 0.505861 0.043 Uiso 1 1 calc R U . . .
H59B H 0.251527 0.322246 0.498151 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2629(2) 0.97321(13) 0.11678(14) 0.0362(5) Uani 1 1 d . . . . .
H32 H 0.319391 0.987209 0.145277 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1477(2) 0.44439(15) 0.65918(14) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.076129 0.446983 0.701123 0.048 Uiso 1 1 calc R U . . .
C25 C -0.4877(2) 1.06175(15) 0.65587(14) 0.0440(6) Uani 1 1 d . . . . .
H25 H -0.577993 1.071810 0.668246 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0146(2) 0.79268(14) 0.09376(13) 0.0328(5) Uani 1 1 d . . . . .
C61 C 0.6047(2) 0.18261(16) 0.48229(14) 0.0417(5) Uani 1 1 d . . . . .
H61A H 0.617824 0.124242 0.468548 0.050 Uiso 1 1 calc R U . . .
H61B H 0.591526 0.189127 0.538424 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6478(3) 0.06118(15) 0.19693(16) 0.0466(6) Uani 1 1 d . . . . .
H54A H 0.672911 0.000465 0.198480 0.056 Uiso 1 1 calc R U . . .
H54B H 0.704280 0.074379 0.150342 0.056 Uiso 1 1 calc R U . . .
C62 C 0.7214(2) 0.20516(18) 0.44143(14) 0.0442(6) Uani 1 1 d . . . . .
H62A H 0.705265 0.264300 0.453739 0.053 Uiso 1 1 calc R U . . .
H62B H 0.795135 0.173157 0.461113 0.053 Uiso 1 1 calc R U . . .
C60 C 0.3858(2) 0.20870(15) 0.49573(14) 0.0396(5) Uani 1 1 d . . . . .
H60A H 0.374460 0.208212 0.551890 0.048 Uiso 1 1 calc R U . . .
H60B H 0.401082 0.151955 0.475772 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5296(2) 0.86776(15) 0.08496(15) 0.0398(5) Uani 1 1 d . . . . .
H28A H 0.505323 0.916588 0.119884 0.060 Uiso 1 1 calc R U . . .
H28B H 0.552691 0.882730 0.031847 0.060 Uiso 1 1 calc R U . . .
H28C H 0.603509 0.825333 0.095598 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3697(2) 0.38376(13) 0.59448(14) 0.0363(5) Uani 1 1 d . . . . .
H11 H 0.451699 0.344882 0.592335 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2664(2) 0.38782(14) 0.65642(14) 0.0395(5) Uani 1 1 d . . . . .
H12 H 0.277160 0.351909 0.696676 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3211(3) 0.30583(17) 0.16913(15) 0.0479(6) Uani 1 1 d . . . . .
H51A H 0.388362 0.327954 0.139343 0.057 Uiso 1 1 calc R U . . .
H51B H 0.244610 0.327476 0.148736 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2531(3) 0.42738(16) 0.25451(17) 0.0527(7) Uani 1 1 d . . . . .
H45A H 0.215306 0.447786 0.308992 0.063 Uiso 1 1 calc R U . . .
H45B H 0.186224 0.450705 0.226788 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5535(3) 0.60994(15) 0.06299(17) 0.0498(6) Uani 1 1 d . . . . .
H31A H 0.482289 0.595750 0.097371 0.075 Uiso 1 1 calc R U . . .
H31B H 0.635011 0.567389 0.062746 0.075 Uiso 1 1 calc R U . . .
H31C H 0.541830 0.613386 0.010949 0.075 Uiso 1 1 calc R U . . .
C22 C -0.2254(2) 1.03161(16) 0.62010(14) 0.0432(5) Uani 1 1 d . . . . .
H22 H -0.135143 1.021560 0.608384 0.052 Uiso 1 1 calc R U . . .
C55 C 0.7977(2) 0.07760(15) 0.25983(15) 0.0431(6) Uani 1 1 d . . . . .
H55A H 0.836970 0.108761 0.219677 0.052 Uiso 1 1 calc R U . . .
H55B H 0.843351 0.018052 0.246664 0.052 Uiso 1 1 calc R U . . .
C34 C 0.1237(2) 1.01028(14) 0.16261(17) 0.0475(6) Uani 1 1 d . . . . .
H34A H 0.067288 0.996369 0.135657 0.071 Uiso 1 1 calc R U . . .
H34B H 0.101762 1.070319 0.168360 0.071 Uiso 1 1 calc R U . . .
H34C H 0.112324 0.988039 0.213383 0.071 Uiso 1 1 calc R U . . .
C50 C 0.8510(2) 0.23020(17) 0.32088(16) 0.0466(6) Uani 1 1 d . . . . .
H50A H 0.885695 0.209823 0.266273 0.056 Uiso 1 1 calc R U . . .
H50B H 0.923473 0.213694 0.345240 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3628(3) 0.45907(16) 0.22267(17) 0.0523(7) Uani 1 1 d . . . . .
H46A H 0.399508 0.441593 0.167474 0.063 Uiso 1 1 calc R U . . .
H46B H 0.332424 0.520057 0.228062 0.063 Uiso 1 1 calc R U . . .
C24 C -0.4369(3) 1.10242(17) 0.69805(14) 0.0504(7) Uani 1 1 d . . . . .
H24 H -0.492241 1.140981 0.739087 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5112(3) 0.09454(16) 0.19340(17) 0.0491(6) Uani 1 1 d . . . . .
H53A H 0.499625 0.067887 0.148780 0.059 Uiso 1 1 calc R U . . .
H53B H 0.454140 0.082703 0.240468 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3698(3) 0.21294(18) 0.15658(16) 0.0500(6) Uani 1 1 d . . . . .
H52A H 0.301163 0.189996 0.182600 0.060 Uiso 1 1 calc R U . . .
H52B H 0.393826 0.196872 0.101088 0.060 Uiso 1 1 calc R U . . .
C56 C 0.8103(2) 0.10125(16) 0.33630(15) 0.0455(6) Uani 1 1 d . . . . .
H56A H 0.766402 0.071896 0.376109 0.055 Uiso 1 1 calc R U . . .
H56B H 0.902612 0.082553 0.335579 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5858(3) 0.68389(17) 0.16880(17) 0.0522(7) Uani 1 1 d . . . . .
H30A H 0.595596 0.735289 0.185048 0.078 Uiso 1 1 calc R U . . .
H30B H 0.665961 0.638525 0.164928 0.078 Uiso 1 1 calc R U . . .
H30C H 0.515396 0.672320 0.206511 0.078 Uiso 1 1 calc R U . . .
C47 C 0.5621(3) 0.45975(16) 0.23790(19) 0.0553(7) Uani 1 1 d . . . . .
H47A H 0.528086 0.520633 0.239253 0.066 Uiso 1 1 calc R U . . .
H47B H 0.609089 0.438886 0.184351 0.066 Uiso 1 1 calc R U . . .
C49 C 0.7990(3) 0.32253(18) 0.32511(17) 0.0493(6) Uani 1 1 d . . . . .
H49A H 0.762810 0.344002 0.379374 0.059 Uiso 1 1 calc R U . . .
H49B H 0.869293 0.345242 0.301990 0.059 Uiso 1 1 calc R U . . .
C48 C 0.6510(3) 0.43481(16) 0.28811(19) 0.0539(7) Uani 1 1 d . . . . .
H48A H 0.722070 0.458340 0.271016 0.065 Uiso 1 1 calc R U . . .
H48B H 0.604323 0.456389 0.341526 0.065 Uiso 1 1 calc R U . . .
C58 C 0.1682(2) 0.3183(2) 0.38119(16) 0.0514(7) Uani 1 1 d . . . . .
H58A H 0.158706 0.375374 0.397189 0.062 Uiso 1 1 calc R U . . .
H58B H 0.090421 0.305337 0.409720 0.062 Uiso 1 1 calc R U . . .
C23 C -0.3055(3) 1.08724(18) 0.68079(16) 0.0540(7) Uani 1 1 d . . . . .
H23 H -0.270103 1.114734 0.710302 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2473(3) 0.57886(15) 0.0644(2) 0.0599(8) Uani 1 1 d . . . . .
H41A H 0.329555 0.565089 0.025285 0.090 Uiso 1 1 calc R U . . .
H41B H 0.196700 0.545562 0.053381 0.090 Uiso 1 1 calc R U . . .
H41C H 0.263159 0.567347 0.114990 0.090 Uiso 1 1 calc R U . . .
C43 C -0.1117(2) 0.85776(19) 0.13007(18) 0.0584(8) Uani 1 1 d . . . . .
H43A H -0.140500 0.847824 0.184249 0.088 Uiso 1 1 calc R U . . .
H43B H -0.176183 0.855489 0.103586 0.088 Uiso 1 1 calc R U . . .
H43C H -0.100415 0.912260 0.125974 0.088 Uiso 1 1 calc R U . . .
C33 C 0.2826(3) 1.01023(17) 0.03860(18) 0.0575(7) Uani 1 1 d . . . . .
H33A H 0.372120 0.985632 0.008964 0.086 Uiso 1 1 calc R U . . .
H33B H 0.262879 1.069954 0.045939 0.086 Uiso 1 1 calc R U . . .
H33C H 0.225235 0.998814 0.010821 0.086 Uiso 1 1 calc R U . . .
C57 C 0.1811(2) 0.3113(2) 0.29631(16) 0.0535(7) Uani 1 1 d . . . . .
H57A H 0.194436 0.253384 0.280745 0.064 Uiso 1 1 calc R U . . .
H57B H 0.099580 0.345767 0.285804 0.064 Uiso 1 1 calc R U . . .
C42 C -0.0162(3) 0.6745(2) 0.18105(16) 0.0596(8) Uani 1 1 d . . . . .
H42A H 0.044809 0.628186 0.198403 0.089 Uiso 1 1 calc R U . . .
H42B H -0.077603 0.654760 0.163623 0.089 Uiso 1 1 calc R U . . .
H42C H -0.062612 0.716344 0.223540 0.089 Uiso 1 1 calc R U . . .
C64 C 1.0876(4) 0.2986(2) 0.04401(19) 0.0685(9) Uani 1 1 d . . . . .
H64A H 1.180230 0.272541 0.040586 0.082 Uiso 1 1 calc R U . . .
H64B H 1.063588 0.269829 0.005959 0.082 Uiso 1 1 calc R U . . .
C44 C 0.0987(4) 0.8750(2) -0.01799(19) 0.0661(9) Uani 1 1 d . . . . .
H44A H 0.037806 0.924243 0.013214 0.099 Uiso 1 1 calc R U . . .
H44B H 0.068665 0.866840 -0.062687 0.099 Uiso 1 1 calc R U . . .
H44C H 0.183597 0.882238 -0.035205 0.099 Uiso 1 1 calc R U . . .
C63 C 1.0064(4) 0.2968(3) 0.1241(2) 0.0735(10) Uani 1 1 d . . . . .
H63A H 0.925483 0.287333 0.122129 0.088 Uiso 1 1 calc R U . . .
H63B H 1.053690 0.252173 0.151520 0.088 Uiso 1 1 calc R U . . .
C40 C 0.3215(3) 0.7075(2) -0.05883(15) 0.0631(9) Uani 1 1 d . . . . .
H40A H 0.370551 0.744539 -0.054960 0.095 Uiso 1 1 calc R U . . .
H40B H 0.291849 0.716690 -0.105717 0.095 Uiso 1 1 calc R U . . .
H40C H 0.376477 0.650164 -0.060480 0.095 Uiso 1 1 calc R U . . .
C65 C 1.0572(4) 0.3888(3) 0.0315(2) 0.0765(10) Uani 1 1 d . . . . .
H65A H 1.135979 0.405070 0.021187 0.092 Uiso 1 1 calc R U . . .
H65B H 1.018044 0.402677 -0.012142 0.092 Uiso 1 1 calc R U . . .
C66 C 0.9646(5) 0.4308(3) 0.1043(3) 0.0964(13) Uani 1 1 d . . . . .
H66A H 0.982899 0.480791 0.117755 0.116 Uiso 1 1 calc R U . . .
H66B H 0.875476 0.447214 0.098996 0.116 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 2.1583(16) . ?
Sc1 N1 2.1604(18) . ?
Sc1 N3 2.2655(17) . ?
Sc1 N4 2.2596(17) . ?
Sc1 C36 2.542(2) . ?
Sc1 C39 2.535(2) . ?
Sc1 C27 2.681(2) . ?
Sc1 C37 2.538(2) . ?
Sc1 C35 2.538(2) . ?
Sc1 C38 2.551(2) . ?
K1 O6 2.8171(15) . ?
K1 O4 2.8441(16) . ?
K1 O5 2.8179(16) . ?
K1 O3 2.7976(17) . ?
K1 O1 2.8011(17) . ?
K1 O2 2.8206(17) . ?
K1 N6 2.9835(19) . ?
K1 N5 2.9483(19) . ?
O6 C61 1.425(3) . ?
O6 C60 1.423(3) . ?
O4 C54 1.420(3) . ?
O4 C55 1.431(3) . ?
O5 C59 1.427(3) . ?
O5 C58 1.424(3) . ?
O3 C53 1.419(3) . ?
O3 C52 1.420(3) . ?
O1 C46 1.423(3) . ?
O1 C47 1.421(3) . ?
O2 C49 1.418(3) . ?
O2 C48 1.420(3) . ?
N2 C2 1.278(3) . ?
N1 C1 1.275(3) . ?
N3 C29 1.462(3) . ?
N3 C27 1.326(3) . ?
N4 C27 1.335(3) . ?
N4 C32 1.462(3) . ?
N6 C62 1.468(3) . ?
N6 C50 1.465(3) . ?
N6 C56 1.468(3) . ?
N5 C51 1.471(3) . ?
N5 C45 1.481(3) . ?
N5 C57 1.457(3) . ?
C1 C2 1.543(3) . ?
C1 C3 1.508(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(3) . ?
C20 C15 1.401(3) . ?
C2 C15 1.510(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.400(3) . ?
C18 C21 1.488(3) . ?
C18 C17 1.390(3) . ?
C15 C16 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(3) . ?
C5 C6 1.396(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.394(3) . ?
C9 C6 1.487(3) . ?
C9 C14 1.399(3) . ?
C9 C10 1.397(3) . ?
C3 C4 1.397(3) . ?
C3 C8 1.395(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(3) . ?
O7 C63 1.408(5) . ?
O7 C66 1.412(5) . ?
C7 H7 0.9500 . ?
C36 C37 1.411(3) . ?
C36 C35 1.411(3) . ?
C36 C41 1.506(3) . ?
C39 C35 1.414(3) . ?
C39 C38 1.402(3) . ?
C39 C44 1.504(3) . ?
C29 H29 1.0000 . ?
C29 C31 1.518(3) . ?
C29 C30 1.527(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C27 C28 1.517(3) . ?
C17 H17 0.9500 . ?
C37 C38 1.408(3) . ?
C37 C42 1.503(3) . ?
C35 C40 1.509(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.494(3) . ?
C32 H32 1.0000 . ?
C32 C34 1.520(3) . ?
C32 C33 1.530(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(4) . ?
C38 C43 1.507(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.504(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.491(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.512(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.491(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.500(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.500(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.483(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.506(4) . ?
C23 H23 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.511(5) . ?
C64 C65 1.499(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.487(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 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 Sc1 N1 78.46(6) . . ?
N2 Sc1 N3 133.89(7) . . ?
N2 Sc1 N4 94.04(6) . . ?
N2 Sc1 C36 118.82(7) . . ?
N2 Sc1 C39 106.13(7) . . ?
N2 Sc1 C27 114.02(6) . . ?
N2 Sc1 C37 87.13(7) . . ?
N2 Sc1 C35 133.39(7) . . ?
N2 Sc1 C38 80.10(7) . . ?
N1 Sc1 N3 88.78(6) . . ?
N1 Sc1 N4 126.75(7) . . ?
N1 Sc1 C36 88.87(7) . . ?
N1 Sc1 C39 139.82(7) . . ?
N1 Sc1 C27 107.09(7) . . ?
N1 Sc1 C37 87.91(7) . . ?
N1 Sc1 C35 118.37(7) . . ?
N1 Sc1 C38 116.63(7) . . ?
N3 Sc1 C36 104.81(7) . . ?
N3 Sc1 C39 111.68(7) . . ?
N3 Sc1 C27 29.59(6) . . ?
N3 Sc1 C37 136.97(7) . . ?
N3 Sc1 C35 91.67(7) . . ?
N3 Sc1 C38 142.98(7) . . ?
N4 Sc1 N3 59.15(6) . . ?
N4 Sc1 C36 136.96(7) . . ?
N4 Sc1 C39 93.16(7) . . ?
N4 Sc1 C27 29.83(6) . . ?
N4 Sc1 C37 144.89(7) . . ?
N4 Sc1 C35 104.93(7) . . ?
N4 Sc1 C38 113.61(7) . . ?
C36 Sc1 C27 126.85(7) . . ?
C36 Sc1 C38 53.19(7) . . ?
C39 Sc1 C36 53.32(7) . . ?
C39 Sc1 C27 106.95(7) . . ?
C39 Sc1 C37 53.27(7) . . ?
C39 Sc1 C35 32.36(7) . . ?
C39 Sc1 C38 32.01(7) . . ?
C37 Sc1 C36 32.25(7) . . ?
C37 Sc1 C27 155.80(7) . . ?
C37 Sc1 C35 53.48(7) . . ?
C37 Sc1 C38 32.12(7) . . ?
C35 Sc1 C36 32.25(7) . . ?
C35 Sc1 C27 102.32(7) . . ?
C35 Sc1 C38 53.31(7) . . ?
C38 Sc1 C27 136.07(7) . . ?
O6 K1 O4 90.43(5) . . ?
O6 K1 O5 60.64(5) . . ?
O6 K1 O2 98.64(5) . . ?
O6 K1 N6 61.28(5) . . ?
O6 K1 N5 119.88(5) . . ?
O4 K1 N6 60.79(5) . . ?
O4 K1 N5 118.64(6) . . ?
O5 K1 O4 105.30(5) . . ?
O5 K1 O2 142.91(5) . . ?
O5 K1 N6 119.76(5) . . ?
O5 K1 N5 61.29(5) . . ?
O3 K1 O6 131.48(5) . . ?
O3 K1 O4 59.94(5) . . ?
O3 K1 O5 89.25(5) . . ?
O3 K1 O1 103.15(5) . . ?
O3 K1 O2 124.48(5) . . ?
O3 K1 N6 118.83(5) . . ?
O3 K1 N5 60.35(5) . . ?
O1 K1 O6 118.66(5) . . ?
O1 K1 O4 147.72(5) . . ?
O1 K1 O5 101.43(5) . . ?
O1 K1 O2 59.57(5) . . ?
O1 K1 N6 119.17(6) . . ?
O1 K1 N5 60.67(6) . . ?
O2 K1 O4 105.21(5) . . ?
O2 K1 N6 60.64(5) . . ?
O2 K1 N5 118.95(6) . . ?
N5 K1 N6 178.83(6) . . ?
C61 O6 K1 117.70(12) . . ?
C60 O6 K1 113.60(13) . . ?
C60 O6 C61 109.64(17) . . ?
C54 O4 K1 116.03(13) . . ?
C54 O4 C55 111.38(18) . . ?
C55 O4 K1 113.09(13) . . ?
C59 O5 K1 115.84(12) . . ?
C58 O5 K1 116.16(15) . . ?
C58 O5 C59 110.60(17) . . ?
C53 O3 K1 113.15(14) . . ?
C53 O3 C52 112.5(2) . . ?
C52 O3 K1 122.49(14) . . ?
C46 O1 K1 120.58(15) . . ?
C47 O1 K1 117.40(15) . . ?
C47 O1 C46 111.2(2) . . ?
C49 O2 K1 118.91(14) . . ?
C49 O2 C48 110.7(2) . . ?
C48 O2 K1 115.23(15) . . ?
C2 N2 Sc1 113.23(13) . . ?
C1 N1 Sc1 112.82(13) . . ?
C29 N3 Sc1 141.58(14) . . ?
C27 N3 Sc1 92.86(12) . . ?
C27 N3 C29 121.66(18) . . ?
C27 N4 Sc1 92.86(12) . . ?
C27 N4 C32 120.89(18) . . ?
C32 N4 Sc1 144.44(13) . . ?
C62 N6 K1 107.44(12) . . ?
C50 N6 K1 108.27(14) . . ?
C50 N6 C62 110.8(2) . . ?
C50 N6 C56 109.25(19) . . ?
C56 N6 K1 110.53(14) . . ?
C56 N6 C62 110.6(2) . . ?
C51 N5 K1 106.10(13) . . ?
C51 N5 C45 109.6(2) . . ?
C45 N5 K1 108.97(14) . . ?
C57 N5 K1 109.47(15) . . ?
C57 N5 C51 111.8(2) . . ?
C57 N5 C45 110.7(2) . . ?
N1 C1 C2 118.18(17) . . ?
N1 C1 C3 120.63(17) . . ?
C3 C1 C2 121.19(16) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C15 121.50(18) . . ?
C15 C20 H20 119.2 . . ?
N2 C2 C1 117.31(16) . . ?
N2 C2 C15 119.69(17) . . ?
C15 C2 C1 122.92(16) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.43(18) . . ?
C18 C19 H19 119.3 . . ?
C19 C18 C21 121.13(18) . . ?
C17 C18 C19 116.85(18) . . ?
C17 C18 C21 121.99(18) . . ?
C20 C15 C2 118.60(17) . . ?
C16 C15 C20 116.79(18) . . ?
C16 C15 C2 124.20(17) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.48(19) . . ?
C6 C5 H5 119.3 . . ?
C26 C21 C18 121.58(19) . . ?
C22 C21 C18 120.6(2) . . ?
C22 C21 C26 117.7(2) . . ?
C14 C9 C6 121.22(18) . . ?
C10 C9 C6 121.30(18) . . ?
C10 C9 C14 117.48(19) . . ?
C4 C3 C1 119.84(17) . . ?
C8 C3 C1 122.69(17) . . ?
C8 C3 C4 117.31(18) . . ?
C5 C4 C3 121.45(19) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C5 C6 C9 120.94(18) . . ?
C5 C6 C7 117.31(18) . . ?
C7 C6 C9 121.76(18) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.25(18) . . ?
C7 C8 H8 119.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 H14 119.3 . . ?
C63 O7 C66 104.7(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.18(18) . . ?
C8 C7 H7 119.4 . . ?
C37 C36 Sc1 73.74(12) . . ?
C37 C36 C35 108.10(18) . . ?
C37 C36 C41 125.0(2) . . ?
C35 C36 Sc1 73.73(12) . . ?
C35 C36 C41 126.9(2) . . ?
C41 C36 Sc1 120.60(16) . . ?
C35 C39 Sc1 73.92(12) . . ?
C35 C39 C44 124.8(2) . . ?
C38 C39 Sc1 74.60(12) . . ?
C38 C39 C35 108.34(19) . . ?
C38 C39 C44 126.5(2) . . ?
C44 C39 Sc1 122.93(17) . . ?
N3 C29 H29 109.0 . . ?
N3 C29 C31 109.12(19) . . ?
N3 C29 C30 111.95(18) . . ?
C31 C29 H29 109.0 . . ?
C31 C29 C30 108.7(2) . . ?
C30 C29 H29 109.0 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.50(19) . . ?
C17 C16 H16 119.2 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
N3 C27 Sc1 57.55(10) . . ?
N3 C27 N4 114.14(18) . . ?
N3 C27 C28 122.97(19) . . ?
N4 C27 Sc1 57.32(10) . . ?
N4 C27 C28 122.88(19) . . ?
C28 C27 Sc1 172.19(16) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.74(19) . . ?
C16 C17 H17 119.1 . . ?
C36 C37 Sc1 74.01(12) . . ?
C36 C37 C42 125.6(2) . . ?
C38 C37 Sc1 74.43(12) . . ?
C38 C37 C36 107.95(19) . . ?
C38 C37 C42 126.4(2) . . ?
C42 C37 Sc1 120.10(15) . . ?
C36 C35 Sc1 74.01(12) . . ?
C36 C35 C39 107.51(18) . . ?
C36 C35 C40 128.2(2) . . ?
C39 C35 Sc1 73.71(12) . . ?
C39 C35 C40 124.2(2) . . ?
C40 C35 Sc1 120.33(16) . . ?
O5 C59 H59A 109.7 . . ?
O5 C59 H59B 109.7 . . ?
O5 C59 C60 109.72(18) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
N4 C32 H32 108.6 . . ?
N4 C32 C34 108.99(18) . . ?
N4 C32 C33 112.3(2) . . ?
C34 C32 H32 108.6 . . ?
C34 C32 C33 109.7(2) . . ?
C33 C32 H32 108.6 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C39 C38 Sc1 73.40(12) . . ?
C39 C38 C37 108.08(19) . . ?
C39 C38 C43 125.9(2) . . ?
C37 C38 Sc1 73.45(12) . . ?
C37 C38 C43 125.9(2) . . ?
C43 C38 Sc1 121.88(15) . . ?
O6 C61 H61A 109.7 . . ?
O6 C61 H61B 109.7 . . ?
O6 C61 C62 109.95(19) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
O4 C54 H54A 109.6 . . ?
O4 C54 H54B 109.6 . . ?
O4 C54 C53 110.49(19) . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
N6 C62 C61 114.0(2) . . ?
N6 C62 H62A 108.8 . . ?
N6 C62 H62B 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
O6 C60 C59 110.90(18) . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
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 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N5 C51 H51A 108.7 . . ?
N5 C51 H51B 108.7 . . ?
N5 C51 C52 114.3(2) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
N5 C45 H45A 108.5 . . ?
N5 C45 H45B 108.5 . . ?
N5 C45 C46 115.0(2) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
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 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
O4 C55 H55A 109.8 . . ?
O4 C55 H55B 109.8 . . ?
O4 C55 C56 109.25(19) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
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 . . ?
N6 C50 H50A 108.6 . . ?
N6 C50 H50B 108.6 . . ?
N6 C50 C49 114.5(2) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
O1 C46 C45 109.1(2) . . ?
O1 C46 H46A 109.9 . . ?
O1 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
O3 C53 C54 109.1(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 . . ?
O3 C52 C51 109.3(2) . . ?
O3 C52 H52A 109.8 . . ?
O3 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
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 . . ?
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 . . ?
O1 C47 H47A 109.7 . . ?
O1 C47 H47B 109.7 . . ?
O1 C47 C48 109.9(2) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
O2 C49 C50 109.5(2) . . ?
O2 C49 H49A 109.8 . . ?
O2 C49 H49B 109.8 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O2 C48 C47 109.8(2) . . ?
O2 C48 H48A 109.7 . . ?
O2 C48 H48B 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
O5 C58 H58A 109.7 . . ?
O5 C58 H58B 109.7 . . ?
O5 C58 C57 109.6(2) . . ?
H58A C58 H58B 108.2 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
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 . . ?
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 . . ?
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 . . ?
N5 C57 C58 113.7(2) . . ?
N5 C57 H57A 108.8 . . ?
N5 C57 H57B 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
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 . . ?
H64A C64 H64B 109.0 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C65 C64 C63 103.5(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 . . ?
O7 C63 C64 106.7(3) . . ?
O7 C63 H63A 110.4 . . ?
O7 C63 H63B 110.4 . . ?
C64 C63 H63A 110.4 . . ?
C64 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
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 . . ?
C64 C65 H65A 110.8 . . ?
C64 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
C66 C65 C64 104.8(3) . . ?
C66 C65 H65A 110.8 . . ?
C66 C65 H65B 110.8 . . ?
O7 C66 C65 107.1(3) . . ?
O7 C66 H66A 110.3 . . ?
O7 C66 H66B 110.3 . . ?
C65 C66 H66A 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 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 N2 C2 C1 0.6(2) . . . . ?
Sc1 N2 C2 C15 177.42(13) . . . . ?
Sc1 N1 C1 C2 -0.7(2) . . . . ?
Sc1 N1 C1 C3 178.50(14) . . . . ?
Sc1 N3 C29 C31 47.7(3) . . . . ?
Sc1 N3 C29 C30 -72.8(3) . . . . ?
Sc1 N3 C27 N4 -9.53(18) . . . . ?
Sc1 N3 C27 C28 170.74(19) . . . . ?
Sc1 N4 C27 N3 9.56(18) . . . . ?
Sc1 N4 C27 C28 -170.71(19) . . . . ?
Sc1 N4 C32 C34 2.8(4) . . . . ?
Sc1 N4 C32 C33 -119.0(3) . . . . ?
Sc1 C36 C37 C38 67.27(15) . . . . ?
Sc1 C36 C37 C42 -115.9(2) . . . . ?
Sc1 C36 C35 C39 -66.65(15) . . . . ?
Sc1 C36 C35 C40 116.3(2) . . . . ?
Sc1 C39 C35 C36 66.86(14) . . . . ?
Sc1 C39 C35 C40 -115.9(2) . . . . ?
Sc1 C39 C38 C37 -65.79(15) . . . . ?
Sc1 C39 C38 C43 117.7(2) . . . . ?
Sc1 C37 C38 C39 65.76(15) . . . . ?
Sc1 C37 C38 C43 -117.7(2) . . . . ?
K1 O6 C61 C62 43.9(2) . . . . ?
K1 O6 C60 C59 -49.9(2) . . . . ?
K1 O4 C54 C53 -37.1(3) . . . . ?
K1 O4 C55 C56 57.6(2) . . . . ?
K1 O5 C59 C60 -43.0(2) . . . . ?
K1 O5 C58 C57 48.1(3) . . . . ?
K1 O3 C53 C54 -56.6(2) . . . . ?
K1 O3 C52 C51 26.0(3) . . . . ?
K1 O1 C46 C45 40.0(3) . . . . ?
K1 O1 C47 C48 -43.0(3) . . . . ?
K1 O2 C49 C50 43.3(3) . . . . ?
K1 O2 C48 C47 -48.7(3) . . . . ?
K1 N6 C62 C61 49.0(2) . . . . ?
K1 N6 C50 C49 47.9(2) . . . . ?
K1 N6 C56 C55 36.8(2) . . . . ?
K1 N5 C51 C52 56.7(2) . . . . ?
K1 N5 C45 C46 47.4(3) . . . . ?
K1 N5 C57 C58 45.3(3) . . . . ?
O6 C61 C62 N6 -64.9(3) . . . . ?
O4 C54 C53 O3 62.7(3) . . . . ?
O4 C55 C56 N6 -65.2(3) . . . . ?
O5 C59 C60 O6 62.5(2) . . . . ?
O5 C58 C57 N5 -64.6(3) . . . . ?
O1 C47 C48 O2 60.5(3) . . . . ?
N2 C2 C15 C20 41.0(3) . . . . ?
N2 C2 C15 C16 -131.4(2) . . . . ?
N1 C1 C2 N2 0.1(3) . . . . ?
N1 C1 C2 C15 -176.64(18) . . . . ?
N1 C1 C3 C4 54.1(3) . . . . ?
N1 C1 C3 C8 -121.0(2) . . . . ?
N6 C50 C49 O2 -63.0(3) . . . . ?
N5 C51 C52 O3 -57.6(3) . . . . ?
N5 C45 C46 O1 -59.5(3) . . . . ?
C1 C2 C15 C20 -142.38(19) . . . . ?
C1 C2 C15 C16 45.2(3) . . . . ?
C1 C3 C4 C5 -176.5(2) . . . . ?
C1 C3 C8 C7 174.94(19) . . . . ?
C20 C19 C18 C21 174.04(19) . . . . ?
C20 C19 C18 C17 -4.0(3) . . . . ?
C20 C15 C16 C17 -3.9(3) . . . . ?
C2 C1 C3 C4 -126.7(2) . . . . ?
C2 C1 C3 C8 58.2(3) . . . . ?
C2 C15 C16 C17 168.6(2) . . . . ?
C19 C20 C15 C2 -170.55(18) . . . . ?
C19 C20 C15 C16 2.4(3) . . . . ?
C19 C18 C21 C26 34.0(3) . . . . ?
C19 C18 C21 C22 -143.0(2) . . . . ?
C19 C18 C17 C16 2.5(3) . . . . ?
C18 C21 C26 C25 -176.5(2) . . . . ?
C18 C21 C22 C23 176.6(2) . . . . ?
C15 C20 C19 C18 1.6(3) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C21 C18 C17 C16 -175.5(2) . . . . ?
C21 C26 C25 C24 0.0(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C9 C6 C7 C8 178.99(19) . . . . ?
C9 C14 C13 C12 1.0(4) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C3 C1 C2 N2 -179.11(18) . . . . ?
C3 C1 C2 C15 4.2(3) . . . . ?
C3 C8 C7 C6 1.5(3) . . . . ?
C4 C5 C6 C9 179.6(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
C6 C5 C4 C3 1.4(3) . . . . ?
C6 C9 C14 C13 180.0(2) . . . . ?
C6 C9 C10 C11 179.10(19) . . . . ?
C8 C3 C4 C5 -1.1(3) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C26 C25 C24 C23 -0.8(4) . . . . ?
C14 C9 C6 C5 149.1(2) . . . . ?
C14 C9 C6 C7 -31.1(3) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C14 C13 C12 C11 -0.9(4) . . . . ?
C36 C37 C38 Sc1 -66.99(15) . . . . ?
C36 C37 C38 C39 -1.2(2) . . . . ?
C36 C37 C38 C43 175.3(2) . . . . ?
C29 N3 C27 Sc1 -162.2(2) . . . . ?
C29 N3 C27 N4 -171.77(19) . . . . ?
C29 N3 C27 C28 8.5(3) . . . . ?
C10 C9 C6 C5 -30.8(3) . . . . ?
C10 C9 C6 C7 149.0(2) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C27 N3 C29 C31 -161.7(2) . . . . ?
C27 N3 C29 C30 77.9(3) . . . . ?
C27 N4 C32 C34 -156.7(2) . . . . ?
C27 N4 C32 C33 81.5(3) . . . . ?
C17 C18 C21 C26 -148.1(2) . . . . ?
C17 C18 C21 C22 34.9(3) . . . . ?
C37 C36 C35 Sc1 66.29(15) . . . . ?
C37 C36 C35 C39 -0.4(2) . . . . ?
C37 C36 C35 C40 -177.4(2) . . . . ?
C35 C36 C37 Sc1 -66.28(15) . . . . ?
C35 C36 C37 C38 1.0(2) . . . . ?
C35 C36 C37 C42 177.8(2) . . . . ?
C35 C39 C38 Sc1 66.80(15) . . . . ?
C35 C39 C38 C37 1.0(2) . . . . ?
C35 C39 C38 C43 -175.5(2) . . . . ?
C59 O5 C58 C57 -177.2(2) . . . . ?
C32 N4 C27 Sc1 168.2(2) . . . . ?
C32 N4 C27 N3 177.80(19) . . . . ?
C32 N4 C27 C28 -2.5(3) . . . . ?
C25 C24 C23 C22 0.8(4) . . . . ?
C38 C39 C35 Sc1 -67.25(15) . . . . ?
C38 C39 C35 C36 -0.4(2) . . . . ?
C38 C39 C35 C40 176.8(2) . . . . ?
C61 O6 C60 C59 176.16(19) . . . . ?
C54 O4 C55 C56 -169.6(2) . . . . ?
C62 N6 C50 C49 -69.7(3) . . . . ?
C62 N6 C56 C55 155.6(2) . . . . ?
C60 O6 C61 C62 175.8(2) . . . . ?
C51 N5 C45 C46 -68.3(3) . . . . ?
C51 N5 C57 C58 162.6(2) . . . . ?
C45 N5 C51 C52 174.2(2) . . . . ?
C45 N5 C57 C58 -74.9(3) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C55 O4 C54 C53 -168.4(2) . . . . ?
C50 N6 C62 C61 167.1(2) . . . . ?
C50 N6 C56 C55 -82.3(3) . . . . ?
C46 O1 C47 C48 172.3(2) . . . . ?
C53 O3 C52 C51 166.1(2) . . . . ?
C52 O3 C53 C54 159.4(2) . . . . ?
C56 N6 C62 C61 -71.7(3) . . . . ?
C56 N6 C50 C49 168.3(2) . . . . ?
C47 O1 C46 C45 -176.6(2) . . . . ?
C49 O2 C48 C47 172.7(2) . . . . ?
C48 O2 C49 C50 -179.9(2) . . . . ?
C58 O5 C59 C60 -177.9(2) . . . . ?
C41 C36 C37 Sc1 116.3(2) . . . . ?
C41 C36 C37 C38 -176.4(2) . . . . ?
C41 C36 C37 C42 0.4(4) . . . . ?
C41 C36 C35 Sc1 -116.4(2) . . . . ?
C41 C36 C35 C39 177.0(2) . . . . ?
C41 C36 C35 C40 -0.1(4) . . . . ?
C57 N5 C51 C52 -62.6(3) . . . . ?
C57 N5 C45 C46 167.9(2) . . . . ?
C42 C37 C38 Sc1 116.2(2) . . . . ?
C42 C37 C38 C39 -178.1(2) . . . . ?
C42 C37 C38 C43 -1.5(4) . . . . ?
C64 C65 C66 O7 20.9(5) . . . . ?
C44 C39 C35 Sc1 119.3(2) . . . . ?
C44 C39 C35 C36 -173.9(2) . . . . ?
C44 C39 C35 C40 3.3(4) . . . . ?
C44 C39 C38 Sc1 -119.8(2) . . . . ?
C44 C39 C38 C37 174.4(2) . . . . ?
C44 C39 C38 C43 -2.2(4) . . . . ?
C63 O7 C66 C65 -35.5(4) . . . . ?
C63 C64 C65 C66 0.9(4) . . . . ?
C65 C64 C63 O7 -22.3(4) . . . . ?
C66 O7 C63 C64 36.0(4) . . . . ?

_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 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_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_6152
_database_code_depnum_ccdc_archive 'CCDC 2163501'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-27
_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         'C33 H49 Lu N3, C18 H36 K N2 O6'
_chemical_formula_sum            'C51 H85 K Lu N5 O6'
_chemical_formula_weight         1078.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu C H O N K'
_chemical_oxdiff_usercomment     'FHM201214, 58Fe42Cugua'
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                   22.4894(4)
_cell_length_b                   16.0831(3)
_cell_length_c                   31.2872(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.900(2)
_cell_angle_gamma                90
_cell_volume                     11209.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    56248
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      30.3950
_cell_measurement_theta_min      2.8550
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            91968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.100
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  24.00   0.50    1.61    --   -5.80 -37.00  90.00  114
  2  ω    -84.00  24.00   0.50    1.61    --   -5.80 -37.00   0.00  216
  3  ω     -6.00  29.00   0.50    1.61    --    6.10  82.00 -30.00   70
  4  ω    -82.00  26.00   0.50    1.61    --    6.10 -19.00-120.00  216
  5  ω    -21.00  54.00   0.50    1.61    --    6.10  82.00-150.00  150
  6  ω     32.00  96.00   0.50    1.61    --    6.10  82.00 -30.00  128
  7  ω     17.00  90.00   0.50    1.61    --    6.10  57.00 -30.00  146
;
_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      -0.0297428000
_diffrn_orient_matrix_UB_12      -0.0115855000
_diffrn_orient_matrix_UB_13      -0.0083991000
_diffrn_orient_matrix_UB_21      -0.0093204000
_diffrn_orient_matrix_UB_22      0.0079866000
_diffrn_orient_matrix_UB_23      0.0203709000
_diffrn_orient_matrix_UB_31      -0.0064883000
_diffrn_orient_matrix_UB_32      0.0418065000
_diffrn_orient_matrix_UB_33      -0.0062414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11743
_reflns_number_total             12830
_reflns_odcompleteness_completeness 99.80
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.807
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         12830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.047
_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)+(0.0195P)²+20.0366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0520
_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:
 C1(H1), C4(H4), C21(H21), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C41(H41A,
 H41B), C43(H43A,H43B), C38(H38A,H38B), C42(H42A,H42B), C37(H37A,H37B),
 C36(H36A,H36B), C39(H39A,H39B), C35(H35A,H35B), C40(H40A,H40B), C44(H44A,H44B),
  C45(H45A,H45B), C47(H47A,H47B), C46(H46A,H46B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C7(H7), C6(H6), C8(H8), C2(H2)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C22(H22A,H22B,
 H22C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C13(H13A,
 H13B,H13C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C)
;
_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 0.79488(2) 0.73274(2) 0.65832(2) 0.02072(3) Uani 1 1 d . . . . .
K1 K 0.59848(2) 0.29058(3) 0.48728(2) 0.02529(8) Uani 1 1 d . . . . .
O6 O 0.60834(7) 0.45431(9) 0.51949(5) 0.0355(3) Uani 1 1 d . . . . .
O1 O 0.49947(6) 0.19340(10) 0.50225(5) 0.0369(3) Uani 1 1 d . . . . .
O5 O 0.63730(7) 0.31518(10) 0.57567(5) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.48647(6) 0.31807(10) 0.43666(5) 0.0359(3) Uani 1 1 d . . . . .
O3 O 0.67502(6) 0.15894(9) 0.47320(6) 0.0397(4) Uani 1 1 d . . . . .
N1 N 0.86398(7) 0.63592(10) 0.66043(5) 0.0258(3) Uani 1 1 d . . . . .
O4 O 0.67366(7) 0.30280(9) 0.42013(5) 0.0367(3) Uani 1 1 d . . . . .
N2 N 0.79827(7) 0.72738(10) 0.73213(5) 0.0259(3) Uani 1 1 d . . . . .
N5 N 0.58378(9) 0.43549(11) 0.42521(6) 0.0381(4) Uani 1 1 d . . . . .
C10 C 0.72347(8) 0.57242(12) 0.64215(6) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.70989(7) 0.76691(10) 0.69570(5) 0.0262(3) Uani 1 1 d . . . . .
C9 C 0.67769(9) 0.56639(13) 0.66861(6) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.648969 0.608250 0.667346 0.033 Uiso 1 1 calc R U . . .
C5 C 0.76684(8) 0.50792(12) 0.64561(6) 0.0240(4) Uani 1 1 d . . . . .
C3 C 0.80079(10) 0.55770(13) 0.57808(6) 0.0312(4) Uani 1 1 d . . . . .
H3 H 0.817937 0.542971 0.553754 0.037 Uiso 1 1 calc R U . . .
C7 C 0.71579(9) 0.43611(13) 0.69860(7) 0.0326(4) Uani 1 1 d . . . . .
H7 H 0.713100 0.390881 0.716756 0.039 Uiso 1 1 calc R U . . .
C6 C 0.76157(9) 0.44113(12) 0.67303(6) 0.0291(4) Uani 1 1 d . . . . .
H6 H 0.789606 0.398383 0.674321 0.035 Uiso 1 1 calc R U . . .
C1 C 0.72615(9) 0.63940(12) 0.61081(6) 0.0255(4) Uani 1 1 d . . . . .
H1 H 0.686938 0.664564 0.601059 0.031 Uiso 1 1 calc R U . . .
C11 C 0.87237(8) 0.56418(12) 0.64738(6) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.67415(9) 0.50032(14) 0.69634(7) 0.0329(4) Uani 1 1 d . . . . .
H8 H 0.643676 0.498796 0.713636 0.039 Uiso 1 1 calc R U . . .
C2 C 0.75923(9) 0.61788(12) 0.57557(6) 0.0295(4) Uani 1 1 d . . . . .
H2 H 0.751104 0.647476 0.549898 0.035 Uiso 1 1 calc R U . . .
C4 C 0.81972(8) 0.51389(12) 0.62038(6) 0.0257(4) Uani 1 1 d . . . . .
H4 H 0.833787 0.457801 0.614729 0.031 Uiso 1 1 calc R U . . .
C16 C 0.73940(9) 0.73697(12) 0.73224(6) 0.0263(4) Uani 1 1 d . . . . .
N4 N 0.61401(9) 0.14115(12) 0.54938(6) 0.0413(5) Uani 1 1 d . . . . .
C21 C 0.83663(10) 0.69113(13) 0.76905(6) 0.0323(4) Uani 1 1 d . . . . .
H21 H 0.821169 0.708038 0.795529 0.039 Uiso 1 1 calc R U . . .
C24 C 0.85021(11) 0.80604(13) 0.59846(7) 0.0390(5) Uani 1 1 d . . . . .
C25 C 0.79279(11) 0.84314(13) 0.59363(7) 0.0369(5) Uani 1 1 d . . . . .
C49 C 0.64263(10) 0.46052(15) 0.56125(8) 0.0405(5) Uani 1 1 d . . . . .
H49A H 0.637505 0.515308 0.573178 0.049 Uiso 1 1 calc R U . . .
H49B H 0.684887 0.452806 0.559063 0.049 Uiso 1 1 calc R U . . .
C17 C 0.70910(11) 0.71244(17) 0.77076(7) 0.0415(5) Uani 1 1 d . . . . .
H17A H 0.667353 0.727047 0.765411 0.062 Uiso 1 1 calc R U . . .
H17B H 0.727824 0.741192 0.795963 0.062 Uiso 1 1 calc R U . . .
H17C H 0.712946 0.653540 0.775304 0.062 Uiso 1 1 calc R U . . .
C48 C 0.62251(11) 0.39636(16) 0.58992(7) 0.0448(6) Uani 1 1 d . . . . .
H48A H 0.641800 0.405274 0.619244 0.054 Uiso 1 1 calc R U . . .
H48B H 0.579449 0.400578 0.589743 0.054 Uiso 1 1 calc R U . . .
C26 C 0.78874(10) 0.89023(13) 0.63111(7) 0.0348(5) Uani 1 1 d . . . . .
C28 C 0.88158(10) 0.83109(14) 0.63867(8) 0.0377(5) Uani 1 1 d . . . . .
C27 C 0.84293(11) 0.88218(13) 0.65872(7) 0.0348(5) Uani 1 1 d . . . . .
C23 C 0.83713(12) 0.59636(15) 0.76705(8) 0.0461(6) Uani 1 1 d . . . . .
H23A H 0.796954 0.575765 0.766392 0.069 Uiso 1 1 calc R U . . .
H23B H 0.861948 0.574857 0.792023 0.069 Uiso 1 1 calc R U . . .
H23C H 0.852820 0.578822 0.741481 0.069 Uiso 1 1 calc R U . . .
C50 C 0.62879(11) 0.51175(13) 0.49004(9) 0.0430(6) Uani 1 1 d . . . . .
H50A H 0.667944 0.494921 0.483461 0.052 Uiso 1 1 calc R U . . .
H50B H 0.632499 0.566706 0.502908 0.052 Uiso 1 1 calc R U . . .
C51 C 0.58499(12) 0.51390(13) 0.44965(9) 0.0453(6) Uani 1 1 d . . . . .
H51A H 0.545201 0.524910 0.456971 0.054 Uiso 1 1 calc R U . . .
H51B H 0.595435 0.559096 0.431548 0.054 Uiso 1 1 calc R U . . .
C12 C 0.93374(9) 0.51691(13) 0.65472(8) 0.0347(5) Uani 1 1 d . . . . .
C41 C 0.69833(11) 0.10726(14) 0.50850(9) 0.0470(6) Uani 1 1 d . . . . .
H41A H 0.726002 0.138712 0.528883 0.056 Uiso 1 1 calc R U . . .
H41B H 0.719959 0.060827 0.498209 0.056 Uiso 1 1 calc R U . . .
C18 C 0.64565(9) 0.78521(14) 0.69329(7) 0.0319(4) Uani 1 1 d . . . . .
H18 H 0.626715 0.739849 0.707408 0.038 Uiso 1 1 calc R U . . .
C32 C 0.85767(17) 0.92670(18) 0.70122(8) 0.0683(10) Uani 1 1 d . . . . .
H32A H 0.824147 0.922911 0.717095 0.102 Uiso 1 1 calc R U . . .
H32B H 0.866015 0.984095 0.696077 0.102 Uiso 1 1 calc R U . . .
H32C H 0.892234 0.901458 0.717579 0.102 Uiso 1 1 calc R U . . .
C43 C 0.69071(11) 0.22249(15) 0.40712(9) 0.0439(6) Uani 1 1 d . . . . .
H43A H 0.718935 0.227779 0.386451 0.053 Uiso 1 1 calc R U . . .
H43B H 0.655649 0.192919 0.393312 0.053 Uiso 1 1 calc R U . . .
C22 C 0.89968(11) 0.72552(16) 0.77022(8) 0.0465(6) Uani 1 1 d . . . . .
H22A H 0.914948 0.711014 0.744024 0.070 Uiso 1 1 calc R U . . .
H22B H 0.925217 0.702354 0.794408 0.070 Uiso 1 1 calc R U . . .
H22C H 0.898766 0.784936 0.772984 0.070 Uiso 1 1 calc R U . . .
C38 C 0.47560(11) 0.40051(15) 0.42083(8) 0.0449(6) Uani 1 1 d . . . . .
H38A H 0.472646 0.438110 0.444691 0.054 Uiso 1 1 calc R U . . .
H38B H 0.437983 0.402417 0.401527 0.054 Uiso 1 1 calc R U . . .
C19 C 0.61647(10) 0.78983(16) 0.64654(8) 0.0413(5) Uani 1 1 d . . . . .
H19A H 0.637496 0.829587 0.631302 0.062 Uiso 1 1 calc R U . . .
H19B H 0.575336 0.806640 0.645479 0.062 Uiso 1 1 calc R U . . .
H19C H 0.618160 0.736176 0.633311 0.062 Uiso 1 1 calc R U . . .
C42 C 0.71876(10) 0.17529(15) 0.44534(9) 0.0448(6) Uani 1 1 d . . . . .
H42A H 0.734840 0.123278 0.436189 0.054 Uiso 1 1 calc R U . . .
H42B H 0.751593 0.207202 0.460650 0.054 Uiso 1 1 calc R U . . .
C37 C 0.43958(10) 0.29056(17) 0.45929(8) 0.0421(5) Uani 1 1 d . . . . .
H37A H 0.401126 0.298301 0.441497 0.051 Uiso 1 1 calc R U . . .
H37B H 0.439639 0.322919 0.485455 0.051 Uiso 1 1 calc R U . . .
C36 C 0.44852(10) 0.20087(17) 0.47036(8) 0.0422(5) Uani 1 1 d . . . . .
H36A H 0.413309 0.178977 0.481233 0.051 Uiso 1 1 calc R U . . .
H36B H 0.454662 0.169492 0.444849 0.051 Uiso 1 1 calc R U . . .
C20 C 0.63444(11) 0.86632(17) 0.71629(9) 0.0483(6) Uani 1 1 d . . . . .
H20A H 0.653699 0.863886 0.745609 0.072 Uiso 1 1 calc R U . . .
H20B H 0.592048 0.874076 0.715929 0.072 Uiso 1 1 calc R U . . .
H20C H 0.650525 0.911992 0.701775 0.072 Uiso 1 1 calc R U . . .
C31 C 0.73888(14) 0.94887(17) 0.63848(13) 0.0700(10) Uani 1 1 d . . . . .
H31A H 0.702799 0.933587 0.620089 0.105 Uiso 1 1 calc R U . . .
H31B H 0.749886 1.004653 0.631961 0.105 Uiso 1 1 calc R U . . .
H31C H 0.732190 0.945737 0.668089 0.105 Uiso 1 1 calc R U . . .
C39 C 0.52625(13) 0.42696(16) 0.39716(8) 0.0490(6) Uani 1 1 d . . . . .
H39A H 0.530680 0.386400 0.374874 0.059 Uiso 1 1 calc R U . . .
H39B H 0.516051 0.479807 0.383098 0.059 Uiso 1 1 calc R U . . .
C35 C 0.51009(12) 0.10980(16) 0.51547(9) 0.0515(7) Uani 1 1 d . . . . .
H35A H 0.525772 0.078597 0.492953 0.062 Uiso 1 1 calc R U . . .
H35B H 0.472877 0.084010 0.520928 0.062 Uiso 1 1 calc R U . . .
C13 C 0.92953(11) 0.44243(16) 0.68451(10) 0.0501(6) Uani 1 1 d . . . . .
H13A H 0.919246 0.461373 0.711655 0.075 Uiso 1 1 calc R U . . .
H13B H 0.967508 0.414282 0.689149 0.075 Uiso 1 1 calc R U . . .
H13C H 0.899177 0.404860 0.671430 0.075 Uiso 1 1 calc R U . . .
C40 C 0.64735(12) 0.07583(15) 0.53016(9) 0.0510(7) Uani 1 1 d . . . . .
H40A H 0.619753 0.045634 0.509154 0.061 Uiso 1 1 calc R U . . .
H40B H 0.663033 0.036924 0.552606 0.061 Uiso 1 1 calc R U . . .
C44 C 0.64934(13) 0.35156(17) 0.38402(8) 0.0508(6) Uani 1 1 d . . . . .
H44A H 0.613632 0.324940 0.369192 0.061 Uiso 1 1 calc R U . . .
H44B H 0.678407 0.356468 0.363948 0.061 Uiso 1 1 calc R U . . .
C45 C 0.63384(14) 0.43608(16) 0.39927(9) 0.0538(7) Uani 1 1 d . . . . .
H45A H 0.669007 0.459655 0.416436 0.065 Uiso 1 1 calc R U . . .
H45B H 0.623266 0.471764 0.374392 0.065 Uiso 1 1 calc R U . . .
C15 C 0.98279(10) 0.57498(17) 0.67523(11) 0.0551(7) Uani 1 1 d . . . . .
H15A H 0.986626 0.620921 0.656210 0.083 Uiso 1 1 calc R U . . .
H15B H 1.020155 0.545363 0.680311 0.083 Uiso 1 1 calc R U . . .
H15C H 0.972596 0.595363 0.702134 0.083 Uiso 1 1 calc R U . . .
C14 C 0.95028(11) 0.48600(18) 0.61147(9) 0.0520(7) Uani 1 1 d . . . . .
H14A H 0.922049 0.444329 0.599816 0.078 Uiso 1 1 calc R U . . .
H14B H 0.989917 0.462598 0.615875 0.078 Uiso 1 1 calc R U . . .
H14C H 0.949217 0.531742 0.591667 0.078 Uiso 1 1 calc R U . . .
C29 C 0.87681(19) 0.75478(17) 0.56546(12) 0.0772(12) Uani 1 1 d . . . . .
H29A H 0.885384 0.699822 0.576605 0.116 Uiso 1 1 calc R U . . .
H29B H 0.913251 0.780363 0.559288 0.116 Uiso 1 1 calc R U . . .
H29C H 0.848735 0.751520 0.539466 0.116 Uiso 1 1 calc R U . . .
C30 C 0.74565(16) 0.8402(2) 0.55448(9) 0.0711(10) Uani 1 1 d . . . . .
H30A H 0.757522 0.801138 0.534034 0.107 Uiso 1 1 calc R U . . .
H30B H 0.741338 0.894335 0.541529 0.107 Uiso 1 1 calc R U . . .
H30C H 0.708039 0.823152 0.562929 0.107 Uiso 1 1 calc R U . . .
C47 C 0.62654(14) 0.25245(18) 0.60547(8) 0.0539(7) Uani 1 1 d . . . . .
H47A H 0.583975 0.249679 0.607647 0.065 Uiso 1 1 calc R U . . .
H47B H 0.647782 0.265597 0.633778 0.065 Uiso 1 1 calc R U . . .
C46 C 0.64764(13) 0.17016(17) 0.59059(8) 0.0521(7) Uani 1 1 d . . . . .
H46A H 0.689800 0.174631 0.587337 0.063 Uiso 1 1 calc R U . . .
H46B H 0.644057 0.128831 0.612669 0.063 Uiso 1 1 calc R U . . .
C33 C 0.94600(12) 0.8113(2) 0.65517(13) 0.0756(11) Uani 1 1 d . . . . .
H33A H 0.952381 0.815749 0.686060 0.113 Uiso 1 1 calc R U . . .
H33B H 0.971765 0.849747 0.643090 0.113 Uiso 1 1 calc R U . . .
H33C H 0.954989 0.755683 0.646900 0.113 Uiso 1 1 calc R U . . .
C34 C 0.55484(12) 0.10942(19) 0.55605(10) 0.0581(8) Uani 1 1 d . . . . .
H34A H 0.539372 0.143142 0.577749 0.070 Uiso 1 1 calc R U . . .
H34B H 0.559252 0.053009 0.566992 0.070 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
Lu1 N1 2.1945(16) . ?
Lu1 N2 2.3017(15) . ?
Lu1 N3 2.4369(16) . ?
Lu1 C1 2.4942(18) . ?
Lu1 C16 2.7756(19) . ?
Lu1 C24 2.662(2) . ?
Lu1 C25 2.688(2) . ?
Lu1 C26 2.670(2) . ?
Lu1 C28 2.648(2) . ?
Lu1 C27 2.634(2) . ?
K1 O6 2.8173(15) . ?
K1 O1 2.8118(15) . ?
K1 O5 2.8111(15) . ?
K1 O2 2.8201(15) . ?
K1 O3 2.8014(15) . ?
K1 O4 2.8788(15) . ?
K1 N5 3.0227(18) . ?
K1 N4 3.0799(19) . ?
O6 C49 1.426(3) . ?
O6 C50 1.425(3) . ?
O1 C36 1.417(3) . ?
O1 C35 1.417(3) . ?
O5 C48 1.433(3) . ?
O5 C47 1.417(3) . ?
O2 C38 1.425(3) . ?
O2 C37 1.419(3) . ?
O3 C41 1.423(3) . ?
O3 C42 1.426(3) . ?
N1 C11 1.247(3) . ?
O4 C43 1.423(3) . ?
O4 C44 1.422(3) . ?
N2 C16 1.333(3) . ?
N2 C21 1.464(2) . ?
N5 C51 1.473(3) . ?
N5 C39 1.467(3) . ?
N5 C45 1.476(3) . ?
C10 C9 1.410(3) . ?
C10 C5 1.418(3) . ?
C10 C1 1.463(3) . ?
N3 C16 1.331(3) . ?
N3 C18 1.466(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(3) . ?
C5 C6 1.390(3) . ?
C5 C4 1.518(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.340(3) . ?
C3 C4 1.508(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.390(3) . ?
C7 C8 1.389(3) . ?
C6 H6 0.9300 . ?
C1 H1 0.9800 . ?
C1 C2 1.454(3) . ?
C11 C4 1.579(3) . ?
C11 C12 1.565(3) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9800 . ?
C16 C17 1.516(3) . ?
N4 C40 1.467(3) . ?
N4 C46 1.478(3) . ?
N4 C34 1.467(3) . ?
C21 H21 0.9800 . ?
C21 C23 1.526(3) . ?
C21 C22 1.518(3) . ?
C24 C25 1.412(3) . ?
C24 C28 1.414(3) . ?
C24 C29 1.508(3) . ?
C25 C26 1.409(3) . ?
C25 C30 1.506(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.479(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C26 C27 1.400(3) . ?
C26 C31 1.507(3) . ?
C28 C27 1.405(3) . ?
C28 C33 1.504(3) . ?
C27 C32 1.507(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.492(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C12 C13 1.529(3) . ?
C12 C15 1.519(3) . ?
C12 C14 1.535(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.498(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.520(3) . ?
C18 C20 1.527(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.482(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.503(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.491(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.508(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.497(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.501(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
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
N1 Lu1 N2 91.01(6) . . ?
N1 Lu1 N3 138.12(6) . . ?
N1 Lu1 C1 88.23(6) . . ?
N1 Lu1 C16 112.95(6) . . ?
N1 Lu1 C24 86.44(7) . . ?
N1 Lu1 C25 115.49(7) . . ?
N1 Lu1 C26 133.49(6) . . ?
N1 Lu1 C28 83.68(7) . . ?
N1 Lu1 C27 111.03(7) . . ?
N2 Lu1 N3 56.42(6) . . ?
N2 Lu1 C1 120.51(6) . . ?
N2 Lu1 C16 28.55(6) . . ?
N2 Lu1 C24 140.20(7) . . ?
N2 Lu1 C25 140.80(6) . . ?
N2 Lu1 C26 110.40(6) . . ?
N2 Lu1 C28 109.36(7) . . ?
N2 Lu1 C27 94.15(6) . . ?
N3 Lu1 C1 87.65(6) . . ?
N3 Lu1 C16 28.65(6) . . ?
N3 Lu1 C24 135.33(6) . . ?
N3 Lu1 C25 106.18(7) . . ?
N3 Lu1 C26 85.95(6) . . ?
N3 Lu1 C28 128.90(7) . . ?
N3 Lu1 C27 98.06(6) . . ?
C1 Lu1 C16 101.45(6) . . ?
C1 Lu1 C24 99.13(7) . . ?
C1 Lu1 C25 90.20(6) . . ?
C1 Lu1 C26 112.35(7) . . ?
C1 Lu1 C28 129.57(7) . . ?
C1 Lu1 C27 140.54(6) . . ?
C24 Lu1 C16 151.95(6) . . ?
C24 Lu1 C25 30.60(7) . . ?
C24 Lu1 C26 50.52(7) . . ?
C25 Lu1 C16 130.38(7) . . ?
C26 Lu1 C16 103.47(6) . . ?
C26 Lu1 C25 30.50(7) . . ?
C28 Lu1 C16 127.49(7) . . ?
C28 Lu1 C24 30.88(7) . . ?
C28 Lu1 C25 50.79(7) . . ?
C28 Lu1 C26 50.71(7) . . ?
C27 Lu1 C16 101.82(6) . . ?
C27 Lu1 C24 50.82(7) . . ?
C27 Lu1 C25 50.63(6) . . ?
C27 Lu1 C26 30.59(7) . . ?
C27 Lu1 C28 30.85(7) . . ?
O6 K1 O2 94.28(4) . . ?
O6 K1 O4 99.90(5) . . ?
O6 K1 N5 60.36(5) . . ?
O6 K1 N4 120.48(5) . . ?
O1 K1 O6 119.02(5) . . ?
O1 K1 O2 60.92(5) . . ?
O1 K1 O4 135.84(5) . . ?
O1 K1 N5 121.09(5) . . ?
O1 K1 N4 59.00(5) . . ?
O5 K1 O6 61.18(5) . . ?
O5 K1 O1 93.47(5) . . ?
O5 K1 O2 131.53(5) . . ?
O5 K1 O4 125.04(5) . . ?
O5 K1 N5 121.02(5) . . ?
O5 K1 N4 59.76(5) . . ?
O2 K1 O4 98.53(5) . . ?
O2 K1 N5 60.52(5) . . ?
O2 K1 N4 119.45(5) . . ?
O3 K1 O6 137.97(5) . . ?
O3 K1 O1 97.11(5) . . ?
O3 K1 O5 98.43(5) . . ?
O3 K1 O2 123.43(5) . . ?
O3 K1 O4 60.11(5) . . ?
O3 K1 N5 119.80(5) . . ?
O3 K1 N4 59.38(5) . . ?
O4 K1 N5 60.12(5) . . ?
O4 K1 N4 119.12(5) . . ?
N5 K1 N4 179.09(6) . . ?
C49 O6 K1 113.52(12) . . ?
C50 O6 K1 113.03(12) . . ?
C50 O6 C49 111.40(18) . . ?
C36 O1 K1 114.70(13) . . ?
C36 O1 C35 111.93(18) . . ?
C35 O1 K1 118.06(13) . . ?
C48 O5 K1 112.35(12) . . ?
C47 O5 K1 119.28(14) . . ?
C47 O5 C48 112.07(19) . . ?
C38 O2 K1 116.01(13) . . ?
C37 O2 K1 109.79(12) . . ?
C37 O2 C38 111.08(18) . . ?
C41 O3 K1 119.22(14) . . ?
C41 O3 C42 111.75(18) . . ?
C42 O3 K1 116.57(13) . . ?
C11 N1 Lu1 141.73(14) . . ?
C43 O4 K1 110.81(13) . . ?
C44 O4 K1 114.66(13) . . ?
C44 O4 C43 111.27(18) . . ?
C16 N2 Lu1 95.87(11) . . ?
C16 N2 C21 121.44(17) . . ?
C21 N2 Lu1 137.81(13) . . ?
C51 N5 K1 109.51(13) . . ?
C51 N5 C45 108.6(2) . . ?
C39 N5 K1 108.78(13) . . ?
C39 N5 C51 110.02(19) . . ?
C39 N5 C45 110.4(2) . . ?
C45 N5 K1 109.51(14) . . ?
C9 C10 C5 117.06(17) . . ?
C9 C10 C1 122.99(17) . . ?
C5 C10 C1 119.90(17) . . ?
C16 N3 Lu1 89.95(12) . . ?
C16 N3 C18 119.25(17) . . ?
C18 N3 Lu1 148.53(13) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 C10 122.10(19) . . ?
C8 C9 H9 118.9 . . ?
C10 C5 C4 119.60(17) . . ?
C6 C5 C10 119.77(18) . . ?
C6 C5 C4 120.60(17) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.96(17) . . ?
C4 C3 H3 120.0 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C8 C7 C6 118.35(19) . . ?
C5 C6 C7 122.19(19) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
Lu1 C1 H1 113.2 . . ?
C10 C1 Lu1 97.06(11) . . ?
C10 C1 H1 113.2 . . ?
C2 C1 Lu1 104.80(12) . . ?
C2 C1 C10 113.90(17) . . ?
C2 C1 H1 113.2 . . ?
N1 C11 C4 120.86(17) . . ?
N1 C11 C12 124.86(18) . . ?
C12 C11 C4 114.27(16) . . ?
C9 C8 C7 120.48(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C3 C2 C1 123.56(18) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C5 C4 C11 109.72(15) . . ?
C5 C4 H4 109.3 . . ?
C3 C4 C5 109.81(16) . . ?
C3 C4 C11 109.30(15) . . ?
C3 C4 H4 109.3 . . ?
C11 C4 H4 109.3 . . ?
N2 C16 Lu1 55.58(9) . . ?
N2 C16 C17 121.79(18) . . ?
N3 C16 Lu1 61.40(10) . . ?
N3 C16 N2 114.70(17) . . ?
N3 C16 C17 123.48(19) . . ?
C17 C16 Lu1 163.48(15) . . ?
C40 N4 K1 108.69(14) . . ?
C40 N4 C46 110.8(2) . . ?
C46 N4 K1 107.70(14) . . ?
C34 N4 K1 109.56(14) . . ?
C34 N4 C40 109.5(2) . . ?
C34 N4 C46 110.6(2) . . ?
N2 C21 H21 108.5 . . ?
N2 C21 C23 111.86(17) . . ?
N2 C21 C22 108.74(18) . . ?
C23 C21 H21 108.5 . . ?
C22 C21 H21 108.5 . . ?
C22 C21 C23 110.7(2) . . ?
C25 C24 Lu1 75.72(12) . . ?
C25 C24 C28 108.19(19) . . ?
C25 C24 C29 126.9(3) . . ?
C28 C24 Lu1 74.01(12) . . ?
C28 C24 C29 124.7(3) . . ?
C29 C24 Lu1 120.50(15) . . ?
C24 C25 Lu1 73.68(12) . . ?
C24 C25 C30 127.2(2) . . ?
C26 C25 Lu1 74.03(12) . . ?
C26 C25 C24 107.50(19) . . ?
C26 C25 C30 125.1(3) . . ?
C30 C25 Lu1 121.93(16) . . ?
O6 C49 H49A 109.8 . . ?
O6 C49 H49B 109.8 . . ?
O6 C49 C48 109.56(18) . . ?
H49A C49 H49B 108.2 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
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 . . ?
O5 C48 C49 110.08(19) . . ?
O5 C48 H48A 109.6 . . ?
O5 C48 H48B 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
C25 C26 Lu1 75.47(12) . . ?
C25 C26 C31 126.7(2) . . ?
C27 C26 Lu1 73.31(12) . . ?
C27 C26 C25 108.3(2) . . ?
C27 C26 C31 124.5(2) . . ?
C31 C26 Lu1 123.51(16) . . ?
C24 C28 Lu1 75.11(12) . . ?
C24 C28 C33 125.8(3) . . ?
C27 C28 Lu1 74.05(12) . . ?
C27 C28 C24 107.5(2) . . ?
C27 C28 C33 126.6(3) . . ?
C33 C28 Lu1 119.94(15) . . ?
C26 C27 Lu1 76.09(12) . . ?
C26 C27 C28 108.56(19) . . ?
C26 C27 C32 124.6(2) . . ?
C28 C27 Lu1 75.10(12) . . ?
C28 C27 C32 126.7(3) . . ?
C32 C27 Lu1 118.56(14) . . ?
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 . . ?
O6 C50 H50A 109.8 . . ?
O6 C50 H50B 109.8 . . ?
O6 C50 C51 109.18(19) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
N5 C51 C50 112.51(19) . . ?
N5 C51 H51A 109.1 . . ?
N5 C51 H51B 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C13 C12 C11 110.05(17) . . ?
C13 C12 C14 109.1(2) . . ?
C15 C12 C11 109.76(18) . . ?
C15 C12 C13 109.1(2) . . ?
C15 C12 C14 108.8(2) . . ?
C14 C12 C11 110.11(19) . . ?
O3 C41 H41A 109.9 . . ?
O3 C41 H41B 109.9 . . ?
O3 C41 C40 108.97(18) . . ?
H41A C41 H41B 108.3 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
N3 C18 H18 108.3 . . ?
N3 C18 C19 110.57(17) . . ?
N3 C18 C20 111.86(18) . . ?
C19 C18 H18 108.3 . . ?
C19 C18 C20 109.52(19) . . ?
C20 C18 H18 108.3 . . ?
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 . . ?
O4 C43 H43A 109.7 . . ?
O4 C43 H43B 109.7 . . ?
O4 C43 C42 109.61(19) . . ?
H43A C43 H43B 108.2 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
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 . . ?
O2 C38 H38A 109.8 . . ?
O2 C38 H38B 109.8 . . ?
O2 C38 C39 109.22(19) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C42 C43 109.57(18) . . ?
O3 C42 H42A 109.8 . . ?
O3 C42 H42B 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O2 C37 H37A 109.8 . . ?
O2 C37 H37B 109.8 . . ?
O2 C37 C36 109.38(18) . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
O1 C36 C37 108.41(18) . . ?
O1 C36 H36A 110.0 . . ?
O1 C36 H36B 110.0 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
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 . . ?
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 . . ?
N5 C39 C38 113.44(19) . . ?
N5 C39 H39A 108.9 . . ?
N5 C39 H39B 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O1 C35 H35A 110.0 . . ?
O1 C35 H35B 110.0 . . ?
O1 C35 C34 108.4(2) . . ?
H35A C35 H35B 108.4 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
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 . . ?
N4 C40 C41 114.21(19) . . ?
N4 C40 H40A 108.7 . . ?
N4 C40 H40B 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
O4 C44 H44A 109.8 . . ?
O4 C44 H44B 109.8 . . ?
O4 C44 C45 109.2(2) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
N5 C45 C44 113.4(2) . . ?
N5 C45 H45A 108.9 . . ?
N5 C45 H45B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C47 H47A 109.8 . . ?
O5 C47 H47B 109.8 . . ?
O5 C47 C46 109.5(2) . . ?
H47A C47 H47B 108.2 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
N4 C46 C47 113.8(2) . . ?
N4 C46 H46A 108.8 . . ?
N4 C46 H46B 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
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 . . ?
N4 C34 C35 113.1(2) . . ?
N4 C34 H34A 109.0 . . ?
N4 C34 H34B 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C11 C4 -2.5(3) . . . . ?
Lu1 N1 C11 C12 176.18(15) . . . . ?
Lu1 N2 C16 N3 -17.47(17) . . . . ?
Lu1 N2 C16 C17 160.50(17) . . . . ?
Lu1 N2 C21 C23 -63.3(3) . . . . ?
Lu1 N2 C21 C22 59.2(3) . . . . ?
Lu1 N3 C16 N2 16.39(16) . . . . ?
Lu1 N3 C16 C17 -161.55(19) . . . . ?
Lu1 N3 C18 C19 -4.7(4) . . . . ?
Lu1 N3 C18 C20 -127.1(2) . . . . ?
Lu1 C1 C2 C3 82.0(2) . . . . ?
Lu1 C24 C25 C26 66.86(15) . . . . ?
Lu1 C24 C25 C30 -118.0(2) . . . . ?
Lu1 C24 C28 C27 -67.56(14) . . . . ?
Lu1 C24 C28 C33 116.4(2) . . . . ?
Lu1 C25 C26 C27 66.55(14) . . . . ?
Lu1 C25 C26 C31 -121.2(2) . . . . ?
Lu1 C26 C27 C28 68.74(14) . . . . ?
Lu1 C26 C27 C32 -115.3(2) . . . . ?
Lu1 C28 C27 C26 -69.41(14) . . . . ?
Lu1 C28 C27 C32 114.8(2) . . . . ?
K1 O6 C49 C48 -47.4(2) . . . . ?
K1 O6 C50 C51 61.09(19) . . . . ?
K1 O1 C36 C37 -43.6(2) . . . . ?
K1 O1 C35 C34 56.8(3) . . . . ?
K1 O5 C48 C49 -50.7(2) . . . . ?
K1 O5 C47 C46 50.4(3) . . . . ?
K1 O2 C38 C39 53.7(2) . . . . ?
K1 O2 C37 C36 -57.56(19) . . . . ?
K1 O3 C41 C40 52.7(2) . . . . ?
K1 O3 C42 C43 -43.4(2) . . . . ?
K1 O4 C43 C42 -54.2(2) . . . . ?
K1 O4 C44 C45 54.9(2) . . . . ?
K1 N5 C51 C50 37.5(2) . . . . ?
K1 N5 C39 C38 42.6(2) . . . . ?
K1 N5 C45 C44 42.5(3) . . . . ?
K1 N4 C40 C41 40.9(2) . . . . ?
K1 N4 C46 C47 43.9(3) . . . . ?
K1 N4 C34 C35 39.3(3) . . . . ?
O6 C49 C48 O5 67.1(2) . . . . ?
O6 C50 C51 N5 -67.8(3) . . . . ?
O1 C35 C34 N4 -64.5(3) . . . . ?
O5 C47 C46 N4 -64.6(3) . . . . ?
O2 C38 C39 N5 -66.4(3) . . . . ?
O2 C37 C36 O1 69.6(2) . . . . ?
O3 C41 C40 N4 -63.3(3) . . . . ?
N1 C11 C4 C5 -56.2(2) . . . . ?
N1 C11 C4 C3 64.3(2) . . . . ?
N1 C11 C12 C13 113.3(2) . . . . ?
N1 C11 C12 C15 -6.8(3) . . . . ?
N1 C11 C12 C14 -126.5(2) . . . . ?
O4 C43 C42 O3 66.4(2) . . . . ?
O4 C44 C45 N5 -67.5(3) . . . . ?
C10 C9 C8 C7 -0.9(3) . . . . ?
C10 C5 C6 C7 -2.0(3) . . . . ?
C10 C5 C4 C3 -33.2(2) . . . . ?
C10 C5 C4 C11 87.0(2) . . . . ?
C10 C1 C2 C3 -22.8(3) . . . . ?
C9 C10 C5 C6 2.4(3) . . . . ?
C9 C10 C5 C4 -175.67(16) . . . . ?
C9 C10 C1 Lu1 94.63(17) . . . . ?
C9 C10 C1 C2 -155.71(18) . . . . ?
C5 C10 C9 C8 -1.0(3) . . . . ?
C5 C10 C1 Lu1 -88.00(16) . . . . ?
C5 C10 C1 C2 21.7(2) . . . . ?
C6 C5 C4 C3 148.78(18) . . . . ?
C6 C5 C4 C11 -91.1(2) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C1 C10 C9 C8 176.47(18) . . . . ?
C1 C10 C5 C6 -175.13(17) . . . . ?
C1 C10 C5 C4 6.8(3) . . . . ?
C8 C7 C6 C5 0.1(3) . . . . ?
C2 C3 C4 C5 33.1(2) . . . . ?
C2 C3 C4 C11 -87.3(2) . . . . ?
C4 C5 C6 C7 176.03(18) . . . . ?
C4 C3 C2 C1 -6.0(3) . . . . ?
C4 C11 C12 C13 -68.0(2) . . . . ?
C4 C11 C12 C15 172.0(2) . . . . ?
C4 C11 C12 C14 52.3(2) . . . . ?
C16 N2 C21 C23 85.3(2) . . . . ?
C16 N2 C21 C22 -152.23(19) . . . . ?
C16 N3 C18 C19 -160.67(19) . . . . ?
C16 N3 C18 C20 77.0(2) . . . . ?
C21 N2 C16 Lu1 -159.4(2) . . . . ?
C21 N2 C16 N3 -176.84(17) . . . . ?
C21 N2 C16 C17 1.1(3) . . . . ?
C24 C25 C26 Lu1 -66.63(14) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C24 C25 C26 C31 172.2(2) . . . . ?
C24 C28 C27 Lu1 68.28(14) . . . . ?
C24 C28 C27 C26 -1.1(2) . . . . ?
C24 C28 C27 C32 -177.0(2) . . . . ?
C25 C24 C28 Lu1 68.64(15) . . . . ?
C25 C24 C28 C27 1.1(2) . . . . ?
C25 C24 C28 C33 -174.9(2) . . . . ?
C25 C26 C27 Lu1 -67.99(15) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C25 C26 C27 C32 176.7(2) . . . . ?
C49 O6 C50 C51 -169.68(18) . . . . ?
C48 O5 C47 C46 -175.3(2) . . . . ?
C28 C24 C25 Lu1 -67.49(14) . . . . ?
C28 C24 C25 C26 -0.6(2) . . . . ?
C28 C24 C25 C30 174.5(2) . . . . ?
C50 O6 C49 C48 -176.39(18) . . . . ?
C51 N5 C39 C38 -77.4(2) . . . . ?
C51 N5 C45 C44 162.0(2) . . . . ?
C12 C11 C4 C5 125.02(18) . . . . ?
C12 C11 C4 C3 -114.51(18) . . . . ?
C41 O3 C42 C43 174.71(18) . . . . ?
C18 N3 C16 Lu1 167.71(19) . . . . ?
C18 N3 C16 N2 -175.91(17) . . . . ?
C18 N3 C16 C17 6.2(3) . . . . ?
C43 O4 C44 C45 -178.3(2) . . . . ?
C38 O2 C37 C36 172.77(18) . . . . ?
C42 O3 C41 C40 -166.5(2) . . . . ?
C37 O2 C38 C39 -179.99(19) . . . . ?
C36 O1 C35 C34 -166.7(2) . . . . ?
C31 C26 C27 Lu1 119.6(2) . . . . ?
C31 C26 C27 C28 -171.7(2) . . . . ?
C31 C26 C27 C32 4.2(3) . . . . ?
C39 N5 C51 C50 157.0(2) . . . . ?
C39 N5 C45 C44 -77.3(3) . . . . ?
C35 O1 C36 C37 178.4(2) . . . . ?
C40 N4 C46 C47 162.6(2) . . . . ?
C40 N4 C34 C35 -79.8(3) . . . . ?
C44 O4 C43 C42 177.0(2) . . . . ?
C45 N5 C51 C50 -82.1(3) . . . . ?
C45 N5 C39 C38 162.8(2) . . . . ?
C29 C24 C25 Lu1 117.6(2) . . . . ?
C29 C24 C25 C26 -175.5(2) . . . . ?
C29 C24 C25 C30 -0.4(4) . . . . ?
C29 C24 C28 Lu1 -116.3(2) . . . . ?
C29 C24 C28 C27 176.1(2) . . . . ?
C29 C24 C28 C33 0.1(4) . . . . ?
C30 C25 C26 Lu1 118.1(2) . . . . ?
C30 C25 C26 C27 -175.3(2) . . . . ?
C30 C25 C26 C31 -3.1(4) . . . . ?
C47 O5 C48 C49 171.75(19) . . . . ?
C46 N4 C40 C41 -77.2(3) . . . . ?
C46 N4 C34 C35 157.9(2) . . . . ?
C33 C28 C27 Lu1 -115.7(2) . . . . ?
C33 C28 C27 C26 174.8(2) . . . . ?
C33 C28 C27 C32 -1.0(4) . . . . ?
C34 N4 C40 C41 160.6(2) . . . . ?
C34 N4 C46 C47 -75.8(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 -0.116 0.250 253.2 43.9 ?
2 0.000 0.116 0.750 253.2 43.9 ?
3 0.101 0.487 0.635 14.4 1.1 ?
4 0.101 0.513 0.135 14.4 1.1 ?
5 0.399 0.013 0.365 14.4 1.0 ?
6 0.399 -0.013 0.865 14.4 1.0 ?
7 0.500 0.384 0.250 253.2 43.9 ?
8 0.500 0.616 0.750 253.2 43.9 ?
9 0.601 0.013 0.135 14.4 1.1 ?
10 0.601 -0.013 0.635 14.4 1.1 ?
11 0.899 0.487 0.865 14.4 1.0 ?
12 0.899 0.513 0.365 14.4 1.0 ?

_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 3.477
_oxdiff_exptl_absorpt_empirical_full_min 0.431
_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_6696
_database_code_depnum_ccdc_archive 'CCDC 2163511'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_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         'C38 H42 N4 O6 Sc W, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C60 H86 K N6 O13 Sc W'
_chemical_formula_weight         1367.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W 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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.1928(2)
_cell_length_b                   13.2264(3)
_cell_length_c                   24.7839(6)
_cell_angle_alpha                99.878(2)
_cell_angle_beta                 97.836(2)
_cell_angle_gamma                95.700(2)
_cell_volume                     3235.07(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24674
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.4190
_cell_measurement_theta_min      2.1320
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75915
_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    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62494
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.410
_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 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -16.00   0.50    0.65    --   -6.00 -37.00-180.00  158
  2  ω    -38.00  54.00   0.50    0.65    --   -6.00  19.00-150.00  184
  3  ω    -91.00  23.00   0.50    0.65    --   -6.00 -37.00 -90.00  228
  4  ω    -35.00   4.00   0.50    0.65    --   -6.00  37.00 120.00   78
  5  ω     36.00  62.00   0.50    0.65    --   -6.00  37.00 120.00   52
  6  ω     -1.00  82.00   0.50    0.65    --   -6.00  57.00  30.00  166
  7  ω    -18.00  13.00   0.50    0.65    --   -6.00  51.00 137.00   62
  8  ω    -49.00  29.00   0.50    0.65    --   -6.00 -77.00-120.00  156
  9  ω    -12.00  51.00   0.50    0.65    --    6.00  57.00-180.00  126
;
_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      0.0637201000
_diffrn_orient_matrix_UB_12      0.0297534000
_diffrn_orient_matrix_UB_13      0.0078767000
_diffrn_orient_matrix_UB_21      0.0208985000
_diffrn_orient_matrix_UB_22      -0.0359284000
_diffrn_orient_matrix_UB_23      0.0165722000
_diffrn_orient_matrix_UB_31      0.0227274000
_diffrn_orient_matrix_UB_32      -0.0288893000
_diffrn_orient_matrix_UB_33      -0.0229866000
_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                13263
_reflns_number_total             14679
_reflns_odcompleteness_completeness 99.08
_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         0.876
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.068
_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     749
_refine_ls_number_reflns         14679
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.041
_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)+(0.0332P)²+1.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0640
_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
 O13-C60 = O13-C57 = C57-C58 = C59-C58 = C59-C60
 1.54 with sigma of 0.02
 C59-O13
 2.5 with sigma of 0.04
 O13-C58
 2.5 with sigma of 0.04
 C60-C57
 2.5 with sigma of 0.04
 C57-C59
 2.5 with sigma of 0.04
 C58-C60
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O13 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 3A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 3A
4.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C42(H42A,H42B), C50(H50A,H50B), C44(H44A,H44B), C54(H54A,
 H54B), C55(H55A,H55B), C43(H43A,H43B), C40(H40A,H40B), C46(H46A,H46B),
 C41(H41A,H41B), C53(H53A,H53B), C45(H45A,H45B), C49(H49A,H49B), C47(H47A,H47B),
  C39(H39A,H39B), C48(H48A,H48B), C52(H52A,H52B), C51(H51A,H51B), C58(H58A,
 H58B), C60(H60A,H60B), C57(H57A,H57B), C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C6(H6), C8(H8), C7(H7), C15(H15), C11(H11), C14(H14),
 C13(H13), C12(H12)
4.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C24(H24A,H24B,
 H24C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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
W1 W 0.49195(2) 0.75572(2) 0.65569(2) 0.02708(4) Uani 1 1 d . . . . .
Sc1 Sc 0.37002(4) 0.72899(3) 0.86292(2) 0.02253(8) Uani 1 1 d . . . . .
K1 K 0.06179(5) 0.24313(4) 0.63137(2) 0.02870(10) Uani 1 1 d . . . . .
O8 O 0.13371(18) 0.43764(12) 0.60581(7) 0.0339(4) Uani 1 1 d . . . . .
O1 O 0.37840(16) 0.76310(11) 0.78250(6) 0.0277(3) Uani 1 1 d . . . . .
O7 O 0.09072(16) 0.42431(12) 0.71458(6) 0.0324(4) Uani 1 1 d . . . . .
O12 O 0.24425(16) 0.14080(13) 0.57398(7) 0.0343(4) Uani 1 1 d . . . . .
O11 O 0.25034(19) 0.14174(13) 0.69003(7) 0.0410(4) Uani 1 1 d . . . . .
O9 O -0.16801(18) 0.13883(14) 0.65548(8) 0.0450(4) Uani 1 1 d . . . . .
O10 O -0.16431(18) 0.17130(13) 0.54604(8) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.47614(17) 0.65162(13) 0.71794(7) 0.0222(3) Uani 1 1 d . . . . .
O6 O 0.5114(2) 0.90194(14) 0.56998(8) 0.0428(4) Uani 1 1 d . . . . .
N2 N 0.45941(18) 0.61706(13) 0.80387(7) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.2105(2) 0.82776(15) 0.67631(8) 0.0478(5) Uani 1 1 d . . . . .
N3 N 0.15573(19) 0.73674(15) 0.85351(8) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.0749(2) 0.26240(15) 0.51069(8) 0.0344(4) Uani 1 1 d . . . . .
O5 O 0.3446(2) 0.61244(17) 0.54433(8) 0.0528(5) Uani 1 1 d . . . . .
N4 N 0.23901(19) 0.61522(15) 0.89572(8) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.7692(2) 0.68368(18) 0.62859(10) 0.0613(6) Uani 1 1 d . . . . .
C1 C 0.4359(2) 0.68133(15) 0.76725(8) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.5289(2) 0.55887(16) 0.72330(9) 0.0236(4) Uani 1 1 d . . . . .
N5 N 0.0431(2) 0.22281(17) 0.75025(9) 0.0425(5) Uani 1 1 d . . . . .
C4 C 0.5847(2) 0.49865(15) 0.67818(9) 0.0239(4) Uani 1 1 d . . . . .
C10 C 0.5582(2) 0.44773(16) 0.79708(9) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.7137(2) 0.47104(17) 0.68719(10) 0.0298(5) Uani 1 1 d . . . . .
H9 H 0.763967 0.488835 0.722439 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5188(2) 0.53831(16) 0.77479(8) 0.0231(4) Uani 1 1 d . . . . .
O3 O 0.6573(3) 0.94745(19) 0.74116(10) 0.0878(10) Uani 1 1 d . . . . .
C29 C 0.5902(2) 0.83353(18) 0.89579(10) 0.0317(5) Uani 1 1 d . . . . .
C5 C 0.5109(2) 0.46804(16) 0.62512(9) 0.0270(4) Uani 1 1 d . . . . .
H5 H 0.423040 0.481991 0.618641 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5056(2) 0.84898(18) 0.60279(10) 0.0332(5) Uani 1 1 d . . . . .
C30 C 0.4974(2) 0.90663(17) 0.89268(10) 0.0320(5) Uani 1 1 d . . . . .
C56 C 0.1621(3) 0.1889(2) 0.48840(11) 0.0418(6) Uani 1 1 d . . . . .
H56A H 0.190159 0.208825 0.455436 0.050 Uiso 1 1 calc R U . . .
H56B H 0.111683 0.120567 0.477539 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6698(3) 0.7070(2) 0.63954(11) 0.0385(6) Uani 1 1 d . . . . .
C42 C 0.1220(3) 0.52592(17) 0.64618(10) 0.0354(5) Uani 1 1 d . . . . .
H42A H 0.029089 0.537369 0.644633 0.043 Uiso 1 1 calc R U . . .
H42B H 0.172021 0.586966 0.638757 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5669(3) 0.41709(18) 0.58196(10) 0.0338(5) Uani 1 1 d . . . . .
H6 H 0.517833 0.399593 0.546461 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7670(3) 0.41753(19) 0.64414(11) 0.0374(6) Uani 1 1 d . . . . .
H8 H 0.852278 0.398422 0.650811 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3124(3) 0.80155(17) 0.67142(10) 0.0331(5) Uani 1 1 d . . . . .
C50 C -0.0593(3) 0.2389(2) 0.47753(11) 0.0474(7) Uani 1 1 d . . . . .
H50A H -0.050597 0.225073 0.438543 0.057 Uiso 1 1 calc R U . . .
H50B H -0.105755 0.299392 0.483982 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5964(3) 0.8751(2) 0.71399(11) 0.0483(7) Uani 1 1 d . . . . .
C21 C 0.1311(2) 0.65541(18) 0.87736(10) 0.0320(5) Uani 1 1 d . . . . .
C23 C 0.0497(3) 0.7854(2) 0.82584(11) 0.0405(6) Uani 1 1 d . . . . .
H23 H -0.017447 0.797453 0.850234 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2279(3) 0.52007(19) 0.91844(10) 0.0360(5) Uani 1 1 d . . . . .
H26 H 0.145927 0.476537 0.899040 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6950(3) 0.39231(19) 0.59146(10) 0.0381(6) Uani 1 1 d . . . . .
H7 H 0.732697 0.358643 0.562385 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1312(3) 0.36917(19) 0.51025(10) 0.0397(6) Uani 1 1 d . . . . .
H44A H 0.108818 0.383802 0.473300 0.048 Uiso 1 1 calc R U . . .
H44B H 0.227743 0.375238 0.518910 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4153(2) 0.89678(19) 0.93341(10) 0.0369(6) Uani 1 1 d . . . . .
C19 C 0.3961(3) 0.65779(19) 0.58706(10) 0.0341(5) Uani 1 1 d . . . . .
C33 C 0.5646(2) 0.77947(19) 0.93865(10) 0.0357(5) Uani 1 1 d . . . . .
C54 C 0.3567(3) 0.1227(2) 0.61022(12) 0.0432(6) Uani 1 1 d . . . . .
H54A H 0.410850 0.187851 0.627080 0.052 Uiso 1 1 calc R U . . .
H54B H 0.411112 0.079384 0.589419 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5103(3) 0.34797(18) 0.76814(11) 0.0353(5) Uani 1 1 d . . . . .
H15 H 0.451616 0.339156 0.735008 0.042 Uiso 1 1 calc R U . . .
C55 C 0.2837(3) 0.1841(2) 0.52913(11) 0.0402(6) Uani 1 1 d . . . . .
H55A H 0.343526 0.141912 0.510996 0.048 Uiso 1 1 calc R U . . .
H55B H 0.330830 0.253103 0.542893 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6457(3) 0.4579(2) 0.84632(10) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.678820 0.523508 0.866521 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0807(3) 0.44809(18) 0.55113(10) 0.0368(5) Uani 1 1 d . . . . .
H43A H 0.108378 0.517203 0.545336 0.044 Uiso 1 1 calc R U . . .
H43B H -0.016098 0.437206 0.545953 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1320(3) 0.4098(2) 0.76961(10) 0.0416(6) Uani 1 1 d . . . . .
H40A H 0.133286 0.473845 0.795598 0.050 Uiso 1 1 calc R U . . .
H40B H 0.221394 0.389895 0.773084 0.050 Uiso 1 1 calc R U . . .
C46 C -0.1954(3) 0.1693(2) 0.71030(14) 0.0537(8) Uani 1 1 d . . . . .
H46A H -0.275583 0.128176 0.715283 0.064 Uiso 1 1 calc R U . . .
H46B H -0.209982 0.241457 0.716545 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1752(2) 0.50685(18) 0.70193(10) 0.0349(5) Uani 1 1 d . . . . .
H41A H 0.265227 0.488781 0.702297 0.042 Uiso 1 1 calc R U . . .
H41B H 0.178166 0.568942 0.729558 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4564(3) 0.8185(2) 0.96164(10) 0.0390(6) Uani 1 1 d . . . . .
C35 C 0.4909(3) 0.98214(19) 0.85375(12) 0.0453(6) Uani 1 1 d . . . . .
H35A H 0.454849 0.945936 0.816912 0.068 Uiso 1 1 calc R U . . .
H35B H 0.579038 1.015621 0.854019 0.068 Uiso 1 1 calc R U . . .
H35C H 0.434685 1.033087 0.865466 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5486(3) 0.2620(2) 0.78786(13) 0.0473(7) Uani 1 1 d . . . . .
H14 H 0.515479 0.196059 0.768005 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6987(3) 0.8188(2) 0.86071(12) 0.0446(6) Uani 1 1 d . . . . .
H34A H 0.707542 0.746562 0.851657 0.067 Uiso 1 1 calc R U . . .
H34B H 0.781579 0.855819 0.880882 0.067 Uiso 1 1 calc R U . . .
H34C H 0.676224 0.844800 0.827196 0.067 Uiso 1 1 calc R U . . .
C53 C 0.3101(3) 0.0709(2) 0.65386(12) 0.0479(7) Uani 1 1 d . . . . .
H53A H 0.245619 0.011102 0.636982 0.057 Uiso 1 1 calc R U . . .
H53B H 0.384955 0.047395 0.674736 0.057 Uiso 1 1 calc R U . . .
C45 C -0.0795(3) 0.1539(2) 0.75081(14) 0.0552(8) Uani 1 1 d . . . . .
H45A H -0.103054 0.165946 0.787807 0.066 Uiso 1 1 calc R U . . .
H45B H -0.061951 0.082606 0.742320 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3451(3) 0.4616(2) 0.90754(12) 0.0474(7) Uani 1 1 d . . . . .
H28A H 0.426280 0.501827 0.927421 0.071 Uiso 1 1 calc R U . . .
H28B H 0.349418 0.449342 0.868545 0.071 Uiso 1 1 calc R U . . .
H28C H 0.333862 0.396690 0.919761 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1077(3) 0.8884(2) 0.81462(13) 0.0511(7) Uani 1 1 d . . . . .
H24A H 0.173232 0.877241 0.790551 0.077 Uiso 1 1 calc R U . . .
H24B H 0.148948 0.932103 0.848979 0.077 Uiso 1 1 calc R U . . .
H24C H 0.037717 0.920950 0.797227 0.077 Uiso 1 1 calc R U . . .
C49 C -0.1428(3) 0.1476(2) 0.49038(12) 0.0511(7) Uani 1 1 d . . . . .
H49A H -0.227714 0.133298 0.465734 0.061 Uiso 1 1 calc R U . . .
H49B H -0.096979 0.086647 0.484926 0.061 Uiso 1 1 calc R U . . .
C47 C -0.2859(3) 0.1283(2) 0.61590(14) 0.0498(7) Uani 1 1 d . . . . .
H47A H -0.321136 0.194070 0.617887 0.060 Uiso 1 1 calc R U . . .
H47B H -0.353212 0.078143 0.623879 0.060 Uiso 1 1 calc R U . . .
C39 C 0.0360(3) 0.3264(2) 0.78248(12) 0.0495(7) Uani 1 1 d . . . . .
H39A H 0.054890 0.324470 0.821701 0.059 Uiso 1 1 calc R U . . .
H39B H -0.054159 0.343616 0.774792 0.059 Uiso 1 1 calc R U . . .
C48 C -0.2539(3) 0.0936(2) 0.55967(14) 0.0524(8) Uani 1 1 d . . . . .
H48A H -0.213572 0.030029 0.558431 0.063 Uiso 1 1 calc R U . . .
H48B H -0.335209 0.080013 0.532825 0.063 Uiso 1 1 calc R U . . .
C52 C 0.2042(3) 0.0966(2) 0.73332(12) 0.0508(7) Uani 1 1 d . . . . .
H52A H 0.275164 0.065400 0.751970 0.061 Uiso 1 1 calc R U . . .
H52B H 0.129888 0.043109 0.718055 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6355(3) 0.2735(2) 0.83676(13) 0.0518(7) Uani 1 1 d . . . . .
H13 H 0.660985 0.215620 0.850047 0.062 Uiso 1 1 calc R U . . .
C22 C -0.0084(3) 0.6125(2) 0.88328(14) 0.0521(7) Uani 1 1 d . . . . .
H22A H -0.067626 0.663638 0.879030 0.078 Uiso 1 1 calc R U . . .
H22B H -0.007512 0.594748 0.919294 0.078 Uiso 1 1 calc R U . . .
H22C H -0.038553 0.551815 0.855284 0.078 Uiso 1 1 calc R U . . .
C38 C 0.6441(3) 0.6995(2) 0.95865(13) 0.0551(8) Uani 1 1 d . . . . .
H38A H 0.588197 0.634502 0.952485 0.083 Uiso 1 1 calc R U . . .
H38B H 0.677003 0.721082 0.997547 0.083 Uiso 1 1 calc R U . . .
H38C H 0.718002 0.691922 0.938673 0.083 Uiso 1 1 calc R U . . .
C25 C -0.0182(4) 0.7182(3) 0.77060(16) 0.0761(12) Uani 1 1 d . . . . .
H25A H -0.089698 0.751218 0.754699 0.114 Uiso 1 1 calc R U . . .
H25B H -0.053159 0.651790 0.776818 0.114 Uiso 1 1 calc R U . . .
H25C H 0.045827 0.709430 0.745651 0.114 Uiso 1 1 calc R U . . .
C27 C 0.2209(4) 0.5393(3) 0.98049(12) 0.0616(9) Uani 1 1 d . . . . .
H27A H 0.205872 0.474217 0.992285 0.092 Uiso 1 1 calc R U . . .
H27B H 0.148857 0.578714 0.987606 0.092 Uiso 1 1 calc R U . . .
H27C H 0.303423 0.576955 1.000559 0.092 Uiso 1 1 calc R U . . .
C12 C 0.6846(3) 0.3712(2) 0.86587(12) 0.0535(8) Uani 1 1 d . . . . .
H12 H 0.744048 0.379279 0.898751 0.064 Uiso 1 1 calc R U . . .
C51 C 0.1607(3) 0.1802(2) 0.77373(12) 0.0535(7) Uani 1 1 d . . . . .
H51A H 0.140801 0.152213 0.805836 0.064 Uiso 1 1 calc R U . . .
H51B H 0.233844 0.235639 0.786218 0.064 Uiso 1 1 calc R U . . .
C36 C 0.3137(3) 0.9661(2) 0.95023(14) 0.0564(8) Uani 1 1 d . . . . .
H36A H 0.301843 1.013104 0.924929 0.085 Uiso 1 1 calc R U . . .
H36B H 0.344262 1.004697 0.987065 0.085 Uiso 1 1 calc R U . . .
H36C H 0.230249 0.924889 0.949434 0.085 Uiso 1 1 calc R U . . .
C37 C 0.4042(4) 0.7939(3) 1.01216(12) 0.0672(10) Uani 1 1 d . . . . .
H37A H 0.309521 0.773802 1.003479 0.101 Uiso 1 1 calc R U . . .
H37B H 0.422987 0.853948 1.041224 0.101 Uiso 1 1 calc R U . . .
H37C H 0.446737 0.738274 1.024170 0.101 Uiso 1 1 calc R U . . .
O13 O 0.9430(5) 0.0629(4) 0.9458(2) 0.1611(18) Uani 1 1 d D U . . .
C58 C 0.9463(7) 0.1973(4) 0.8987(3) 0.140(3) Uani 1 1 d D U . . .
H58A H 1.002528 0.197949 0.870104 0.168 Uiso 1 1 calc R U . . .
H58B H 0.876593 0.240216 0.891367 0.168 Uiso 1 1 calc R U . . .
C60 C 1.0149(7) 0.1582(5) 0.9852(3) 0.146(3) Uani 1 1 d D U . . .
H60A H 0.965478 0.178811 1.015252 0.175 Uiso 1 1 calc R U . . .
H60B H 1.103804 0.147021 1.000658 0.175 Uiso 1 1 calc R U . . .
C57 C 0.8905(8) 0.0993(5) 0.8966(3) 0.151(3) Uani 1 1 d D U . . .
H57A H 0.909527 0.054602 0.864033 0.181 Uiso 1 1 calc R U . . .
H57B H 0.794363 0.097211 0.893903 0.181 Uiso 1 1 calc R U . . .
C59 C 1.0202(7) 0.2366(4) 0.9487(4) 0.166(3) Uani 1 1 d D U . . .
H59A H 0.985937 0.298343 0.965504 0.199 Uiso 1 1 calc R U . . .
H59B H 1.111914 0.255721 0.944275 0.199 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
W1 N1 2.2481(17) . ?
W1 C20 1.957(2) . ?
W1 C16 2.050(3) . ?
W1 C18 2.050(3) . ?
W1 C17 2.044(3) . ?
W1 C19 2.016(3) . ?
Sc1 O1 2.1286(15) . ?
Sc1 N2 2.2478(17) . ?
Sc1 N3 2.1793(19) . ?
Sc1 N4 2.2415(19) . ?
Sc1 C1 2.545(2) . ?
Sc1 C29 2.472(2) . ?
Sc1 C30 2.508(2) . ?
Sc1 C21 2.626(2) . ?
Sc1 C31 2.537(2) . ?
Sc1 C33 2.489(2) . ?
Sc1 C32 2.525(2) . ?
K1 O8 2.8052(17) . ?
K1 O7 2.8427(16) . ?
K1 O12 2.8062(17) . ?
K1 O11 2.8326(18) . ?
K1 O9 2.7872(18) . ?
K1 O10 2.8693(18) . ?
K1 N6 3.065(2) . ?
K1 N5 3.034(2) . ?
O8 C42 1.428(3) . ?
O8 C43 1.424(3) . ?
O1 C1 1.304(2) . ?
O7 C40 1.422(3) . ?
O7 C41 1.427(3) . ?
O12 C54 1.423(3) . ?
O12 C55 1.422(3) . ?
O11 C53 1.424(3) . ?
O11 C52 1.425(3) . ?
O9 C46 1.423(4) . ?
O9 C47 1.423(3) . ?
O10 C49 1.413(4) . ?
O10 C48 1.421(4) . ?
N1 C1 1.349(3) . ?
N1 C2 1.407(3) . ?
O6 C20 1.164(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.399(3) . ?
O4 C18 1.142(3) . ?
N3 C21 1.332(3) . ?
N3 C23 1.463(3) . ?
N6 C56 1.470(3) . ?
N6 C50 1.471(3) . ?
N6 C44 1.473(3) . ?
O5 C19 1.151(3) . ?
N4 C21 1.328(3) . ?
N4 C26 1.465(3) . ?
O2 C16 1.141(3) . ?
C2 C4 1.472(3) . ?
C2 C3 1.365(3) . ?
N5 C45 1.475(4) . ?
N5 C39 1.477(4) . ?
N5 C51 1.466(4) . ?
C4 C9 1.398(3) . ?
C4 C5 1.395(3) . ?
C10 C3 1.471(3) . ?
C10 C15 1.395(3) . ?
C10 C11 1.388(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(3) . ?
O3 C17 1.141(3) . ?
C29 C30 1.422(3) . ?
C29 C33 1.417(4) . ?
C29 C34 1.505(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C30 C31 1.410(3) . ?
C30 C35 1.503(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.502(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.487(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.377(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.513(4) . ?
C21 C22 1.513(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.515(4) . ?
C23 C25 1.531(4) . ?
C26 H26 0.9800 . ?
C26 C28 1.516(4) . ?
C26 C27 1.528(4) . ?
C7 H7 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.506(3) . ?
C31 C32 1.411(4) . ?
C31 C36 1.504(4) . ?
C33 C32 1.411(4) . ?
C33 C38 1.504(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.482(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.383(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.391(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.506(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.496(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C32 C37 1.498(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.376(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.481(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.503(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.376(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O13 C60 1.511(6) . ?
O13 C57 1.441(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.353(7) . ?
C58 C59 1.349(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C59 1.492(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 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
C20 W1 N1 178.74(8) . . ?
C20 W1 C16 89.40(10) . . ?
C20 W1 C18 91.19(9) . . ?
C20 W1 C17 86.25(10) . . ?
C20 W1 C19 81.84(10) . . ?
C16 W1 N1 91.24(8) . . ?
C18 W1 N1 88.18(8) . . ?
C18 W1 C16 178.91(10) . . ?
C17 W1 N1 92.67(8) . . ?
C17 W1 C16 88.79(12) . . ?
C17 W1 C18 92.16(12) . . ?
C19 W1 N1 99.25(8) . . ?
C19 W1 C16 89.94(10) . . ?
C19 W1 C18 89.24(10) . . ?
C19 W1 C17 168.04(10) . . ?
O1 Sc1 N2 63.02(6) . . ?
O1 Sc1 N3 91.44(7) . . ?
O1 Sc1 N4 133.60(7) . . ?
O1 Sc1 C1 30.80(6) . . ?
O1 Sc1 C29 89.02(7) . . ?
O1 Sc1 C30 82.32(7) . . ?
O1 Sc1 C21 113.96(7) . . ?
O1 Sc1 C31 108.93(8) . . ?
O1 Sc1 C33 121.46(8) . . ?
O1 Sc1 C32 136.38(8) . . ?
N2 Sc1 C1 32.22(6) . . ?
N2 Sc1 C29 90.92(7) . . ?
N2 Sc1 C30 115.79(7) . . ?
N2 Sc1 C21 112.48(7) . . ?
N2 Sc1 C31 145.13(7) . . ?
N2 Sc1 C33 99.16(8) . . ?
N2 Sc1 C32 130.95(8) . . ?
N3 Sc1 N2 121.66(7) . . ?
N3 Sc1 N4 60.78(7) . . ?
N3 Sc1 C1 108.82(7) . . ?
N3 Sc1 C29 143.28(8) . . ?
N3 Sc1 C30 110.66(8) . . ?
N3 Sc1 C21 30.42(8) . . ?
N3 Sc1 C31 91.23(8) . . ?
N3 Sc1 C33 136.90(8) . . ?
N3 Sc1 C32 104.34(8) . . ?
N4 Sc1 N2 98.88(7) . . ?
N4 Sc1 C1 120.42(7) . . ?
N4 Sc1 C29 135.90(8) . . ?
N4 Sc1 C30 140.07(8) . . ?
N4 Sc1 C21 30.37(8) . . ?
N4 Sc1 C31 108.07(8) . . ?
N4 Sc1 C33 102.72(8) . . ?
N4 Sc1 C32 88.64(8) . . ?
C1 Sc1 C21 117.98(7) . . ?
C29 Sc1 C1 89.52(7) . . ?
C29 Sc1 C30 33.19(8) . . ?
C29 Sc1 C21 152.49(7) . . ?
C29 Sc1 C31 54.30(8) . . ?
C29 Sc1 C33 33.19(8) . . ?
C29 Sc1 C32 54.45(8) . . ?
C30 Sc1 C1 99.44(7) . . ?
C30 Sc1 C21 131.12(8) . . ?
C30 Sc1 C31 32.46(8) . . ?
C30 Sc1 C32 54.08(8) . . ?
C31 Sc1 C1 131.40(8) . . ?
C31 Sc1 C21 101.82(7) . . ?
C33 Sc1 C1 113.42(8) . . ?
C33 Sc1 C30 54.70(8) . . ?
C33 Sc1 C21 124.02(8) . . ?
C33 Sc1 C31 54.09(9) . . ?
C33 Sc1 C32 32.68(9) . . ?
C32 Sc1 C1 143.64(8) . . ?
C32 Sc1 C21 98.18(8) . . ?
C32 Sc1 C31 32.37(9) . . ?
O8 K1 O7 59.94(5) . . ?
O8 K1 O12 95.91(5) . . ?
O8 K1 O11 121.25(5) . . ?
O8 K1 O10 99.24(5) . . ?
O8 K1 N6 60.34(5) . . ?
O8 K1 N5 120.12(5) . . ?
O7 K1 O10 126.07(5) . . ?
O7 K1 N6 119.84(5) . . ?
O7 K1 N5 60.49(5) . . ?
O12 K1 O7 132.93(5) . . ?
O12 K1 O11 61.10(5) . . ?
O12 K1 O10 95.42(5) . . ?
O12 K1 N6 60.15(5) . . ?
O12 K1 N5 120.52(6) . . ?
O11 K1 O7 95.62(5) . . ?
O11 K1 O10 133.49(5) . . ?
O11 K1 N6 120.91(5) . . ?
O11 K1 N5 59.87(6) . . ?
O9 K1 O8 135.97(6) . . ?
O9 K1 O7 99.37(5) . . ?
O9 K1 O12 122.50(5) . . ?
O9 K1 O11 97.59(6) . . ?
O9 K1 O10 59.84(6) . . ?
O9 K1 N6 118.47(6) . . ?
O9 K1 N5 60.46(6) . . ?
O10 K1 N6 58.83(6) . . ?
O10 K1 N5 120.08(6) . . ?
N5 K1 N6 178.89(6) . . ?
C42 O8 K1 116.75(13) . . ?
C43 O8 K1 114.37(13) . . ?
C43 O8 C42 112.14(17) . . ?
C1 O1 Sc1 92.51(12) . . ?
C40 O7 K1 115.11(14) . . ?
C40 O7 C41 110.54(18) . . ?
C41 O7 K1 111.69(13) . . ?
C54 O12 K1 112.40(14) . . ?
C55 O12 K1 115.93(13) . . ?
C55 O12 C54 111.4(2) . . ?
C53 O11 K1 112.24(14) . . ?
C53 O11 C52 112.1(2) . . ?
C52 O11 K1 115.15(16) . . ?
C46 O9 K1 115.42(15) . . ?
C47 O9 K1 116.86(17) . . ?
C47 O9 C46 110.9(2) . . ?
C49 O10 K1 118.77(15) . . ?
C49 O10 C48 112.1(2) . . ?
C48 O10 K1 112.64(16) . . ?
C1 N1 W1 123.14(13) . . ?
C1 N1 C2 103.56(17) . . ?
C2 N1 W1 131.79(13) . . ?
C1 N2 Sc1 86.00(12) . . ?
C1 N2 C3 103.94(16) . . ?
C3 N2 Sc1 170.05(14) . . ?
C21 N3 Sc1 93.65(14) . . ?
C21 N3 C23 122.7(2) . . ?
C23 N3 Sc1 142.70(17) . . ?
C56 N6 K1 108.26(14) . . ?
C56 N6 C50 109.9(2) . . ?
C56 N6 C44 110.2(2) . . ?
C50 N6 K1 110.38(16) . . ?
C50 N6 C44 110.1(2) . . ?
C44 N6 K1 108.00(13) . . ?
C21 N4 Sc1 91.03(14) . . ?
C21 N4 C26 121.1(2) . . ?
C26 N4 Sc1 147.04(16) . . ?
O1 C1 Sc1 56.69(10) . . ?
O1 C1 N1 127.07(19) . . ?
O1 C1 N2 118.45(18) . . ?
N1 C1 Sc1 176.09(16) . . ?
N1 C1 N2 114.48(18) . . ?
N2 C1 Sc1 61.78(10) . . ?
N1 C2 C4 122.11(18) . . ?
C3 C2 N1 109.27(18) . . ?
C3 C2 C4 128.62(19) . . ?
C45 N5 K1 108.73(17) . . ?
C45 N5 C39 109.5(2) . . ?
C39 N5 K1 108.45(15) . . ?
C51 N5 K1 109.77(16) . . ?
C51 N5 C45 110.2(2) . . ?
C51 N5 C39 110.2(2) . . ?
C9 C4 C2 120.91(19) . . ?
C5 C4 C2 121.03(19) . . ?
C5 C4 C9 118.06(19) . . ?
C15 C10 C3 120.3(2) . . ?
C11 C10 C3 121.8(2) . . ?
C11 C10 C15 117.8(2) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
N2 C3 C10 124.00(18) . . ?
C2 C3 N2 108.74(18) . . ?
C2 C3 C10 127.23(19) . . ?
C30 C29 Sc1 74.78(13) . . ?
C30 C29 C34 125.8(2) . . ?
C33 C29 Sc1 74.05(13) . . ?
C33 C29 C30 107.9(2) . . ?
C33 C29 C34 126.3(2) . . ?
C34 C29 Sc1 118.48(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
O6 C20 W1 177.8(2) . . ?
C29 C30 Sc1 72.03(13) . . ?
C29 C30 C35 125.8(2) . . ?
C31 C30 Sc1 74.92(13) . . ?
C31 C30 C29 107.6(2) . . ?
C31 C30 C35 126.5(2) . . ?
C35 C30 Sc1 119.85(16) . . ?
N6 C56 H56A 109.0 . . ?
N6 C56 H56B 109.0 . . ?
N6 C56 C55 113.1(2) . . ?
H56A C56 H56B 107.8 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
O2 C16 W1 176.2(2) . . ?
O8 C42 H42A 110.0 . . ?
O8 C42 H42B 110.0 . . ?
O8 C42 C41 108.46(19) . . ?
H42A C42 H42B 108.4 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
O4 C18 W1 175.1(2) . . ?
N6 C50 H50A 108.8 . . ?
N6 C50 H50B 108.8 . . ?
N6 C50 C49 113.8(2) . . ?
H50A C50 H50B 107.7 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
O3 C17 W1 171.6(2) . . ?
N3 C21 Sc1 55.92(11) . . ?
N3 C21 C22 122.8(2) . . ?
N4 C21 Sc1 58.60(12) . . ?
N4 C21 N3 114.5(2) . . ?
N4 C21 C22 122.7(2) . . ?
C22 C21 Sc1 177.78(19) . . ?
N3 C23 H23 108.9 . . ?
N3 C23 C24 109.5(2) . . ?
N3 C23 C25 112.1(2) . . ?
C24 C23 H23 108.9 . . ?
C24 C23 C25 108.4(3) . . ?
C25 C23 H23 108.9 . . ?
N4 C26 H26 108.1 . . ?
N4 C26 C28 109.6(2) . . ?
N4 C26 C27 113.3(2) . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 109.4(2) . . ?
C27 C26 H26 108.1 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N6 C44 H44A 109.1 . . ?
N6 C44 H44B 109.1 . . ?
N6 C44 C43 112.7(2) . . ?
H44A C44 H44B 107.8 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C30 C31 Sc1 72.62(13) . . ?
C30 C31 C32 108.4(2) . . ?
C30 C31 C36 126.8(3) . . ?
C32 C31 Sc1 73.34(13) . . ?
C32 C31 C36 124.3(3) . . ?
C36 C31 Sc1 126.30(17) . . ?
O5 C19 W1 171.0(2) . . ?
C29 C33 Sc1 72.76(13) . . ?
C29 C33 C38 126.1(3) . . ?
C32 C33 Sc1 75.07(14) . . ?
C32 C33 C29 107.9(2) . . ?
C32 C33 C38 125.9(3) . . ?
C38 C33 Sc1 121.02(17) . . ?
O12 C54 H54A 109.8 . . ?
O12 C54 H54B 109.8 . . ?
O12 C54 C53 109.3(2) . . ?
H54A C54 H54B 108.3 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
O12 C55 C56 109.3(2) . . ?
O12 C55 H55A 109.8 . . ?
O12 C55 H55B 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
O8 C43 C44 108.74(19) . . ?
O8 C43 H43A 109.9 . . ?
O8 C43 H43B 109.9 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O7 C40 H40A 109.9 . . ?
O7 C40 H40B 109.9 . . ?
O7 C40 C39 108.9(2) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
O9 C46 H46A 109.9 . . ?
O9 C46 H46B 109.9 . . ?
O9 C46 C45 109.1(2) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
O7 C41 C42 108.98(19) . . ?
O7 C41 H41A 109.9 . . ?
O7 C41 H41B 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C31 C32 Sc1 74.29(13) . . ?
C31 C32 C33 108.2(2) . . ?
C31 C32 C37 124.3(3) . . ?
C33 C32 Sc1 72.24(13) . . ?
C33 C32 C37 127.1(3) . . ?
C37 C32 Sc1 125.78(18) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C53 C54 109.4(2) . . ?
O11 C53 H53A 109.8 . . ?
O11 C53 H53B 109.8 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
N5 C45 C46 113.2(2) . . ?
N5 C45 H45A 108.9 . . ?
N5 C45 H45B 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
O10 C49 C50 108.7(2) . . ?
O10 C49 H49A 110.0 . . ?
O10 C49 H49B 110.0 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.3 . . ?
O9 C47 H47A 109.8 . . ?
O9 C47 H47B 109.8 . . ?
O9 C47 C48 109.2(2) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
N5 C39 C40 113.1(2) . . ?
N5 C39 H39A 108.9 . . ?
N5 C39 H39B 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
O10 C48 C47 109.8(2) . . ?
O10 C48 H48A 109.7 . . ?
O10 C48 H48B 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
O11 C52 H52A 110.0 . . ?
O11 C52 H52B 110.0 . . ?
O11 C52 C51 108.4(2) . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
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 . . ?
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 . . ?
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 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
N5 C51 C52 113.3(2) . . ?
N5 C51 H51A 108.9 . . ?
N5 C51 H51B 108.9 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
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 . . ?
C57 O13 C60 105.1(5) . . ?
H58A C58 H58B 108.0 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C59 C58 C57 111.1(5) . . ?
O13 C60 H60A 111.3 . . ?
O13 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
C59 C60 O13 102.4(5) . . ?
C59 C60 H60A 111.3 . . ?
C59 C60 H60B 111.3 . . ?
O13 C57 H57A 109.7 . . ?
O13 C57 H57B 109.7 . . ?
C58 C57 O13 109.9(6) . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C58 C59 C60 109.7(5) . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N1 C1 O1 13.4(3) . . . . ?
W1 N1 C1 N2 -166.67(13) . . . . ?
W1 N1 C2 C4 -14.4(3) . . . . ?
W1 N1 C2 C3 165.41(14) . . . . ?
Sc1 O1 C1 N1 -178.6(2) . . . . ?
Sc1 O1 C1 N2 1.4(2) . . . . ?
Sc1 N2 C1 O1 -1.31(18) . . . . ?
Sc1 N2 C1 N1 178.71(16) . . . . ?
Sc1 N3 C21 N4 2.4(2) . . . . ?
Sc1 N3 C21 C22 -177.8(2) . . . . ?
Sc1 N3 C23 C24 -26.9(4) . . . . ?
Sc1 N3 C23 C25 93.5(3) . . . . ?
Sc1 N4 C21 N3 -2.4(2) . . . . ?
Sc1 N4 C21 C22 177.9(2) . . . . ?
Sc1 N4 C26 C28 -15.6(4) . . . . ?
Sc1 N4 C26 C27 107.0(3) . . . . ?
Sc1 C29 C30 C31 67.03(16) . . . . ?
Sc1 C29 C30 C35 -114.3(2) . . . . ?
Sc1 C29 C33 C32 -67.43(16) . . . . ?
Sc1 C29 C33 C38 116.2(2) . . . . ?
Sc1 C30 C31 C32 65.13(16) . . . . ?
Sc1 C30 C31 C36 -122.7(2) . . . . ?
Sc1 C31 C32 C33 64.81(16) . . . . ?
Sc1 C31 C32 C37 -122.9(2) . . . . ?
Sc1 C33 C32 C31 -66.15(16) . . . . ?
Sc1 C33 C32 C37 121.8(3) . . . . ?
K1 O8 C42 C41 43.3(2) . . . . ?
K1 O8 C43 C44 -60.4(2) . . . . ?
K1 O7 C40 C39 -55.5(2) . . . . ?
K1 O7 C41 C42 55.5(2) . . . . ?
K1 O12 C54 C53 51.9(2) . . . . ?
K1 O12 C55 C56 -57.0(2) . . . . ?
K1 O11 C53 C54 49.0(3) . . . . ?
K1 O11 C52 C51 -58.0(3) . . . . ?
K1 O9 C46 C45 -58.2(3) . . . . ?
K1 O9 C47 C48 46.5(3) . . . . ?
K1 O10 C49 C50 -52.0(3) . . . . ?
K1 O10 C48 C47 49.9(3) . . . . ?
K1 N6 C56 C55 -40.6(3) . . . . ?
K1 N6 C50 C49 -41.6(2) . . . . ?
K1 N6 C44 C43 -39.6(2) . . . . ?
K1 N5 C45 C46 -38.6(3) . . . . ?
K1 N5 C39 C40 -42.9(3) . . . . ?
K1 N5 C51 C52 -39.4(3) . . . . ?
O8 C42 C41 O7 -66.3(3) . . . . ?
O7 C40 C39 N5 68.2(3) . . . . ?
O12 C54 C53 O11 -69.4(3) . . . . ?
O11 C52 C51 N5 66.4(3) . . . . ?
O9 C46 C45 N5 66.1(3) . . . . ?
O9 C47 C48 O10 -64.7(3) . . . . ?
N1 C2 C4 C9 126.1(2) . . . . ?
N1 C2 C4 C5 -53.5(3) . . . . ?
N1 C2 C3 N2 0.0(2) . . . . ?
N1 C2 C3 C10 178.1(2) . . . . ?
N6 C56 C55 O12 67.0(3) . . . . ?
N6 C50 C49 O10 63.1(3) . . . . ?
N6 C44 C43 O8 68.9(3) . . . . ?
C1 N1 C2 C4 179.73(19) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
C1 N2 C3 C2 0.4(2) . . . . ?
C1 N2 C3 C10 -177.7(2) . . . . ?
C2 N1 C1 O1 -179.2(2) . . . . ?
C2 N1 C1 N2 0.8(2) . . . . ?
C2 C4 C9 C8 -177.8(2) . . . . ?
C2 C4 C5 C6 175.9(2) . . . . ?
C4 C2 C3 N2 179.8(2) . . . . ?
C4 C2 C3 C10 -2.2(4) . . . . ?
C4 C9 C8 C7 1.3(4) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C10 C15 C14 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C9 C4 C5 C6 -3.7(3) . . . . ?
C9 C8 C7 C6 -2.5(4) . . . . ?
C3 N2 C1 Sc1 -179.49(16) . . . . ?
C3 N2 C1 O1 179.19(18) . . . . ?
C3 N2 C1 N1 -0.8(2) . . . . ?
C3 C2 C4 C9 -53.6(3) . . . . ?
C3 C2 C4 C5 126.8(2) . . . . ?
C3 C10 C15 C14 178.6(2) . . . . ?
C3 C10 C11 C12 -178.2(2) . . . . ?
C29 C30 C31 Sc1 -65.10(15) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C29 C30 C31 C36 172.2(2) . . . . ?
C29 C33 C32 Sc1 65.89(16) . . . . ?
C29 C33 C32 C31 -0.3(3) . . . . ?
C29 C33 C32 C37 -172.3(2) . . . . ?
C5 C4 C9 C8 1.8(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C30 C29 C33 Sc1 67.72(16) . . . . ?
C30 C29 C33 C32 0.3(3) . . . . ?
C30 C29 C33 C38 -176.1(2) . . . . ?
C30 C31 C32 Sc1 -64.66(16) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C30 C31 C32 C37 172.4(2) . . . . ?
C56 N6 C50 C49 77.7(3) . . . . ?
C56 N6 C44 C43 -157.6(2) . . . . ?
C42 O8 C43 C44 163.8(2) . . . . ?
C50 N6 C56 C55 -161.2(2) . . . . ?
C50 N6 C44 C43 81.0(3) . . . . ?
C21 N3 C23 C24 167.5(2) . . . . ?
C21 N3 C23 C25 -72.2(3) . . . . ?
C21 N4 C26 C28 149.8(2) . . . . ?
C21 N4 C26 C27 -87.6(3) . . . . ?
C23 N3 C21 Sc1 171.3(2) . . . . ?
C23 N3 C21 N4 173.8(2) . . . . ?
C23 N3 C21 C22 -6.4(4) . . . . ?
C26 N4 C21 Sc1 -172.1(2) . . . . ?
C26 N4 C21 N3 -174.5(2) . . . . ?
C26 N4 C21 C22 5.8(3) . . . . ?
C44 N6 C56 C55 77.3(3) . . . . ?
C44 N6 C50 C49 -160.7(2) . . . . ?
C33 C29 C30 Sc1 -67.23(16) . . . . ?
C33 C29 C30 C31 -0.2(3) . . . . ?
C33 C29 C30 C35 178.5(2) . . . . ?
C54 O12 C55 C56 172.7(2) . . . . ?
C15 C10 C3 N2 124.6(2) . . . . ?
C15 C10 C3 C2 -53.1(3) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
C15 C14 C13 C12 -0.2(5) . . . . ?
C55 O12 C54 C53 -176.0(2) . . . . ?
C11 C10 C3 N2 -57.0(3) . . . . ?
C11 C10 C3 C2 125.3(3) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
C43 O8 C42 C41 178.1(2) . . . . ?
C40 O7 C41 C42 -175.0(2) . . . . ?
C46 O9 C47 C48 -178.4(2) . . . . ?
C41 O7 C40 C39 176.8(2) . . . . ?
C35 C30 C31 Sc1 116.2(2) . . . . ?
C35 C30 C31 C32 -178.6(2) . . . . ?
C35 C30 C31 C36 -6.5(4) . . . . ?
C14 C13 C12 C11 0.6(5) . . . . ?
C34 C29 C30 Sc1 114.4(2) . . . . ?
C34 C29 C30 C31 -178.6(2) . . . . ?
C34 C29 C30 C35 0.1(4) . . . . ?
C34 C29 C33 Sc1 -113.9(2) . . . . ?
C34 C29 C33 C32 178.7(2) . . . . ?
C34 C29 C33 C38 2.3(4) . . . . ?
C53 O11 C52 C51 172.1(2) . . . . ?
C45 N5 C39 C40 -161.4(3) . . . . ?
C45 N5 C51 C52 80.4(3) . . . . ?
C49 O10 C48 C47 -173.0(2) . . . . ?
C47 O9 C46 C45 165.9(2) . . . . ?
C39 N5 C45 C46 79.7(3) . . . . ?
C39 N5 C51 C52 -158.7(2) . . . . ?
C48 O10 C49 C50 173.8(2) . . . . ?
C52 O11 C53 C54 -179.6(2) . . . . ?
C38 C33 C32 Sc1 -117.7(2) . . . . ?
C38 C33 C32 C31 176.1(2) . . . . ?
C38 C33 C32 C37 4.1(4) . . . . ?
C51 N5 C45 C46 -158.9(3) . . . . ?
C51 N5 C39 C40 77.2(3) . . . . ?
C36 C31 C32 Sc1 123.0(2) . . . . ?
C36 C31 C32 C33 -172.2(2) . . . . ?
C36 C31 C32 C37 0.0(4) . . . . ?
O13 C60 C59 C58 7.8(9) . . . . ?
C60 O13 C57 C58 12.8(9) . . . . ?
C57 O13 C60 C59 -12.0(8) . . . . ?
C57 C58 C59 C60 -0.2(11) . . . . ?
C59 C58 C57 O13 -8.2(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 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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_6247
_database_code_depnum_ccdc_archive 'CCDC 2163510'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H47 N5 Sc, C18 H34 K N2 O6'
_chemical_formula_sum            'C57 H81 K N7 O6 Sc'
_chemical_formula_weight         1044.34
_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/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                   17.0310(4)
_cell_length_b                   16.3699(5)
_cell_length_c                   20.8212(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.375(2)
_cell_angle_gamma                90
_cell_volume                     5803.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23077
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.2460
_cell_measurement_theta_min      2.6370
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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             2240
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66471
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.998
_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 0.997
_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    -15.00  11.00   0.50    2.67    --   -5.80   0.00-180.00   52
  2  ω    -51.00 -26.00   0.50    2.67    --   -5.80   0.00-180.00   50
  3  ω    -95.00  24.00   0.50    2.67    --   -5.80 -57.00 -90.00  238
  4  ω     -9.00  17.00   0.50    2.67    --   -5.80  77.00  60.00   52
  5  ω    -82.00  32.00   0.50    2.67    --    6.10 -57.00-150.00  228
  6  ω     13.00  38.00   0.50    2.67    --    6.10  37.00 120.00   50
  7  ω    -23.00   9.00   0.50    2.67    --    6.10  37.00  90.00   64
;
_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      0.0131119000
_diffrn_orient_matrix_UB_12      -0.0374524000
_diffrn_orient_matrix_UB_13      0.0136386000
_diffrn_orient_matrix_UB_21      0.0380309000
_diffrn_orient_matrix_UB_22      0.0168585000
_diffrn_orient_matrix_UB_23      0.0049460000
_diffrn_orient_matrix_UB_31      -0.0107762000
_diffrn_orient_matrix_UB_32      0.0138623000
_diffrn_orient_matrix_UB_33      0.0308300000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11005
_reflns_number_total             13246
_reflns_odcompleteness_completeness 99.58
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.661
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.034
_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)+(0.0602P)²+2.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1161
_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:
 C27(H27), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C48(H48A,H48B), C42(H42A,H42B), C51(H51A,
 H51B), C44(H44A,H44B), C45(H45A,H45B), C57(H57A,H57B), C56(H56A,H56B),
 C52(H52A,H52B), C54(H54A,H54B), C53(H53A,H53B), C55(H55A,H55B), C47(H47A,H47B),
  C41(H41A,H41B), C46(H46A,H46B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21), C6(H6), C9(H9),
 C7(H7), C11(H11), C8(H8), C15(H15), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C29(H29A,H29B,
 H29C), C39(H39A,H39B,H39C), C25(H25A,H25B,H25C), C36(H36A,H36B,H36C), C35(H35A,
 H35B,H35C), C26(H26A,H26B,H26C)
;
_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 0.18868(2) 0.46887(2) 0.31537(2) 0.02773(7) Uani 1 1 d . . . . .
K1 K 0.27243(2) 1.02284(2) 0.37044(2) 0.03226(8) Uani 1 1 d . . . . .
O4 O 0.22160(6) 0.86432(6) 0.39668(5) 0.0368(2) Uani 1 1 d . . . . .
O2 O 0.14075(7) 1.09854(7) 0.42897(6) 0.0448(3) Uani 1 1 d . . . . .
O3 O 0.27620(7) 0.89606(7) 0.27307(5) 0.0438(3) Uani 1 1 d . . . . .
N2 N 0.28692(7) 0.35263(7) 0.17186(6) 0.0294(2) Uani 1 1 d . . . . .
O6 O 0.38620(7) 1.03366(7) 0.47014(6) 0.0482(3) Uani 1 1 d . . . . .
O5 O 0.41982(7) 1.09279(8) 0.34609(7) 0.0550(3) Uani 1 1 d . . . . .
O1 O 0.17446(8) 1.12470(7) 0.29865(6) 0.0517(3) Uani 1 1 d . . . . .
N7 N 0.22765(9) 0.97588(9) 0.50583(6) 0.0417(3) Uani 1 1 d . . . . .
C17 C 0.11866(8) 0.31640(8) 0.13981(7) 0.0289(3) Uani 1 1 d . . . . .
H17 H 0.167094 0.290834 0.136006 0.035 Uiso 1 1 calc R U . . .
C16 C 0.11155(8) 0.38415(8) 0.18103(6) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.24747(8) 0.38835(8) 0.21857(7) 0.0286(3) Uani 1 1 d . . . . .
C2 C 0.36287(8) 0.34680(8) 0.19757(7) 0.0301(3) Uani 1 1 d . . . . .
C5 C 0.40754(8) 0.26105(9) 0.10700(7) 0.0327(3) Uani 1 1 d . . . . .
H5 H 0.356572 0.241163 0.102318 0.039 Uiso 1 1 calc R U . . .
C4 C 0.42507(8) 0.31678(9) 0.15599(7) 0.0317(3) Uani 1 1 d . . . . .
C18 C 0.05431(9) 0.28757(9) 0.10496(7) 0.0351(3) Uani 1 1 d . . . . .
H18 H 0.059962 0.241470 0.079381 0.042 Uiso 1 1 calc R U . . .
N6 N 0.31571(11) 1.06552(10) 0.23418(8) 0.0581(4) Uani 1 1 d . . . . .
C22 C 0.12243(9) 0.38637(9) 0.40814(7) 0.0327(3) Uani 1 1 d . . . . .
C19 C -0.01824(9) 0.32538(10) 0.10707(8) 0.0374(3) Uani 1 1 d . . . . .
H19 H -0.061029 0.305027 0.083545 0.045 Uiso 1 1 calc R U . . .
C20 C -0.02559(8) 0.39431(10) 0.14511(7) 0.0346(3) Uani 1 1 d . . . . .
H20 H -0.073537 0.421384 0.146344 0.042 Uiso 1 1 calc R U . . .
C3 C 0.36561(8) 0.37856(9) 0.25941(7) 0.0321(3) Uani 1 1 d . . . . .
C21 C 0.03761(8) 0.42318(9) 0.18119(7) 0.0309(3) Uani 1 1 d . . . . .
H21 H 0.031300 0.469614 0.206282 0.037 Uiso 1 1 calc R U . . .
C6 C 0.46433(9) 0.23463(10) 0.06512(8) 0.0395(3) Uani 1 1 d . . . . .
H6 H 0.451568 0.196129 0.033729 0.047 Uiso 1 1 calc R U . . .
C33 C 0.16340(9) 0.60060(8) 0.37299(7) 0.0327(3) Uani 1 1 d . . . . .
C27 C -0.00420(9) 0.41477(9) 0.34988(7) 0.0349(3) Uani 1 1 d . . . . .
H27 H -0.016069 0.450649 0.313243 0.042 Uiso 1 1 calc R U . . .
C34 C 0.24539(10) 0.59777(9) 0.36373(7) 0.0363(3) Uani 1 1 d . . . . .
C10 C 0.42866(9) 0.37930(10) 0.30907(7) 0.0378(3) Uani 1 1 d . . . . .
C32 C 0.12506(10) 0.60812(9) 0.31206(7) 0.0358(3) Uani 1 1 d . . . . .
C38 C 0.12480(12) 0.60088(11) 0.43699(8) 0.0415(4) Uani 1 1 d . . . . .
C23 C 0.08708(11) 0.33709(11) 0.46163(8) 0.0458(4) Uani 1 1 d . . . . .
H23A H 0.036679 0.316574 0.447716 0.069 Uiso 1 1 calc R U . . .
H23B H 0.081003 0.371252 0.498658 0.069 Uiso 1 1 calc R U . . .
H23C H 0.121107 0.292162 0.472484 0.069 Uiso 1 1 calc R U . . .
C30 C 0.25784(11) 0.60300(10) 0.29642(8) 0.0425(4) Uani 1 1 d . . . . .
C49 C 0.23100(10) 0.80077(10) 0.35063(9) 0.0424(4) Uani 1 1 d . . . . .
H49A H 0.193010 0.757784 0.357844 0.051 Uiso 1 1 calc R U . . .
H49B H 0.283213 0.777483 0.355141 0.051 Uiso 1 1 calc R U . . .
C31 C 0.18369(11) 0.60875(9) 0.26516(7) 0.0412(4) Uani 1 1 d . . . . .
C9 C 0.50236(9) 0.34680(11) 0.15988(9) 0.0451(4) Uani 1 1 d . . . . .
H9 H 0.516138 0.383870 0.192068 0.054 Uiso 1 1 calc R U . . .
C50 C 0.23189(10) 0.83542(10) 0.46040(8) 0.0427(4) Uani 1 1 d . . . . .
H50A H 0.287467 0.831334 0.471235 0.051 Uiso 1 1 calc R U . . .
H50B H 0.208806 0.781524 0.464210 0.051 Uiso 1 1 calc R U . . .
C28 C -0.03236(10) 0.33013(11) 0.32862(9) 0.0469(4) Uani 1 1 d . . . . .
H28A H -0.005117 0.313913 0.290856 0.070 Uiso 1 1 calc R U . . .
H28B H -0.087801 0.331813 0.319222 0.070 Uiso 1 1 calc R U . . .
H28C H -0.021870 0.291488 0.362433 0.070 Uiso 1 1 calc R U . . .
C48 C 0.21931(10) 0.83469(11) 0.28517(9) 0.0464(4) Uani 1 1 d . . . . .
H48A H 0.223713 0.791246 0.253781 0.056 Uiso 1 1 calc R U . . .
H48B H 0.167047 0.857897 0.280879 0.056 Uiso 1 1 calc R U . . .
C7 C 0.54012(10) 0.26544(12) 0.06993(10) 0.0507(4) Uani 1 1 d . . . . .
H7 H 0.578279 0.247933 0.041833 0.061 Uiso 1 1 calc R U . . .
C42 C 0.12079(11) 1.17380(11) 0.33245(10) 0.0522(5) Uani 1 1 d . . . . .
H42A H 0.081134 1.195352 0.302830 0.063 Uiso 1 1 calc R U . . .
H42B H 0.148323 1.219487 0.352314 0.063 Uiso 1 1 calc R U . . .
C11 C 0.48501(12) 0.31747(12) 0.31383(11) 0.0600(5) Uani 1 1 d . . . . .
H11 H 0.484785 0.275746 0.283506 0.072 Uiso 1 1 calc R U . . .
C37 C 0.03895(11) 0.62199(10) 0.30008(9) 0.0482(4) Uani 1 1 d . . . . .
H37A H 0.022778 0.595643 0.260755 0.072 Uiso 1 1 calc R U . . .
H37B H 0.028855 0.679553 0.296818 0.072 Uiso 1 1 calc R U . . .
H37C H 0.010069 0.599655 0.335010 0.072 Uiso 1 1 calc R U . . .
C24 C 0.26184(11) 0.37200(12) 0.44815(9) 0.0499(4) Uani 1 1 d . . . . .
H24 H 0.308104 0.402734 0.434907 0.060 Uiso 1 1 calc R U . . .
C51 C 0.19313(12) 0.89347(11) 0.50561(9) 0.0483(4) Uani 1 1 d . . . . .
H51A H 0.137836 0.897547 0.493763 0.058 Uiso 1 1 calc R U . . .
H51B H 0.196922 0.871260 0.548762 0.058 Uiso 1 1 calc R U . . .
C29 C -0.05229(11) 0.44892(14) 0.40502(9) 0.0534(5) Uani 1 1 d . . . . .
H29A H -0.049527 0.411901 0.440756 0.080 Uiso 1 1 calc R U . . .
H29B H -0.106034 0.455230 0.390930 0.080 Uiso 1 1 calc R U . . .
H29C H -0.031447 0.501047 0.417916 0.080 Uiso 1 1 calc R U . . .
C43 C 0.08267(10) 1.12376(11) 0.38276(11) 0.0521(5) Uani 1 1 d . . . . .
C44 C 0.10707(11) 1.05703(12) 0.48190(10) 0.0521(4) Uani 1 1 d . . . . .
H44A H 0.080771 1.007772 0.466943 0.062 Uiso 1 1 calc R U . . .
H44B H 0.068510 1.091835 0.501806 0.062 Uiso 1 1 calc R U . . .
C39 C 0.30635(11) 0.59882(11) 0.41674(9) 0.0487(4) Uani 1 1 d . . . . .
H39A H 0.305510 0.547729 0.439351 0.073 Uiso 1 1 calc R U . . .
H39B H 0.295379 0.642521 0.445937 0.073 Uiso 1 1 calc R U . . .
H39C H 0.357239 0.606882 0.398933 0.073 Uiso 1 1 calc R U . . .
C8 C 0.55826(10) 0.32242(13) 0.11690(11) 0.0556(5) Uani 1 1 d . . . . .
H8 H 0.608527 0.344550 0.119606 0.067 Uiso 1 1 calc R U . . .
C45 C 0.17077(12) 1.03542(12) 0.53000(9) 0.0530(5) Uani 1 1 d . . . . .
H45A H 0.198578 1.084841 0.542535 0.064 Uiso 1 1 calc R U . . .
H45B H 0.146915 1.013210 0.568071 0.064 Uiso 1 1 calc R U . . .
C25 C 0.28376(12) 0.28390(12) 0.43559(11) 0.0584(5) Uani 1 1 d . . . . .
H25A H 0.241678 0.248841 0.448257 0.088 Uiso 1 1 calc R U . . .
H25B H 0.330567 0.270396 0.459917 0.088 Uiso 1 1 calc R U . . .
H25C H 0.292918 0.276614 0.390642 0.088 Uiso 1 1 calc R U . . .
C57 C 0.29949(13) 0.97794(13) 0.54625(9) 0.0559(5) Uani 1 1 d . . . . .
H57A H 0.327979 0.927211 0.540728 0.067 Uiso 1 1 calc R U . . .
H57B H 0.285075 0.981570 0.590946 0.067 Uiso 1 1 calc R U . . .
C15 C 0.43230(11) 0.44090(15) 0.35449(9) 0.0551(5) Uani 1 1 d . . . . .
H15 H 0.396235 0.483510 0.351972 0.066 Uiso 1 1 calc R U . . .
C56 C 0.35254(12) 1.04812(13) 0.53091(9) 0.0558(5) Uani 1 1 d . . . . .
H56A H 0.322793 1.098651 0.529755 0.067 Uiso 1 1 calc R U . . .
H56B H 0.393647 1.053016 0.563744 0.067 Uiso 1 1 calc R U . . .
C52 C 0.38751(15) 1.11603(14) 0.23612(12) 0.0723(7) Uani 1 1 d . . . . .
H52A H 0.373326 1.171642 0.246979 0.087 Uiso 1 1 calc R U . . .
H52B H 0.409533 1.116883 0.193595 0.087 Uiso 1 1 calc R U . . .
C54 C 0.47832(11) 1.07541(13) 0.39370(13) 0.0645(6) Uani 1 1 d . . . . .
H54A H 0.524114 1.109326 0.387058 0.077 Uiso 1 1 calc R U . . .
H54B H 0.494157 1.018641 0.390711 0.077 Uiso 1 1 calc R U . . .
C12 C 0.54128(14) 0.31734(15) 0.36306(13) 0.0748(7) Uani 1 1 d . . . . .
H12 H 0.578252 0.275581 0.365541 0.090 Uiso 1 1 calc R U . . .
C36 C 0.16948(15) 0.61960(12) 0.19405(8) 0.0609(6) Uani 1 1 d . . . . .
H36A H 0.202798 0.583056 0.171084 0.091 Uiso 1 1 calc R U . . .
H36B H 0.181055 0.674933 0.182275 0.091 Uiso 1 1 calc R U . . .
H36C H 0.115511 0.607746 0.183423 0.091 Uiso 1 1 calc R U . . .
C35 C 0.33564(13) 0.60937(13) 0.26384(11) 0.0640(6) Uani 1 1 d . . . . .
H35A H 0.376954 0.615028 0.295716 0.096 Uiso 1 1 calc R U . . .
H35B H 0.335276 0.656191 0.236076 0.096 Uiso 1 1 calc R U . . .
H35C H 0.344268 0.560946 0.238980 0.096 Uiso 1 1 calc R U . . .
C53 C 0.44904(13) 1.08697(13) 0.28305(12) 0.0687(6) Uani 1 1 d . . . . .
H53A H 0.462706 1.030748 0.273756 0.082 Uiso 1 1 calc R U . . .
H53B H 0.495971 1.120105 0.279572 0.082 Uiso 1 1 calc R U . . .
C13 C 0.54272(13) 0.37906(17) 0.40856(10) 0.0684(7) Uani 1 1 d . . . . .
H13 H 0.580040 0.378630 0.441911 0.082 Uiso 1 1 calc R U . . .
C55 C 0.44652(11) 1.09167(12) 0.45783(12) 0.0609(6) Uani 1 1 d . . . . .
H55A H 0.488037 1.087215 0.490352 0.073 Uiso 1 1 calc R U . . .
H55B H 0.425265 1.146595 0.459284 0.073 Uiso 1 1 calc R U . . .
C14 C 0.48881(12) 0.44046(18) 0.40389(10) 0.0699(7) Uani 1 1 d . . . . .
H14 H 0.489802 0.482430 0.434003 0.084 Uiso 1 1 calc R U . . .
C47 C 0.27026(15) 0.92519(15) 0.20844(9) 0.0658(6) Uani 1 1 d . . . . .
H47A H 0.218055 0.946998 0.200081 0.079 Uiso 1 1 calc R U . . .
H47B H 0.278521 0.880319 0.178935 0.079 Uiso 1 1 calc R U . . .
C26 C 0.25474(14) 0.39328(15) 0.51795(9) 0.0666(6) Uani 1 1 d . . . . .
H26A H 0.234782 0.447864 0.521794 0.100 Uiso 1 1 calc R U . . .
H26B H 0.305469 0.389842 0.538893 0.100 Uiso 1 1 calc R U . . .
H26C H 0.219434 0.355738 0.537778 0.100 Uiso 1 1 calc R U . . .
C41 C 0.21312(15) 1.17133(14) 0.25067(11) 0.0686(6) Uani 1 1 d . . . . .
H41A H 0.252857 1.206132 0.270579 0.082 Uiso 1 1 calc R U . . .
H41B H 0.175465 1.205704 0.227755 0.082 Uiso 1 1 calc R U . . .
C46 C 0.33014(16) 0.99040(15) 0.19768(10) 0.0705(6) Uani 1 1 d . . . . .
H46A H 0.381670 0.969400 0.209765 0.085 Uiso 1 1 calc R U . . .
H46B H 0.330496 1.003515 0.152261 0.085 Uiso 1 1 calc R U . . .
C40 C 0.25049(17) 1.11292(16) 0.20496(10) 0.0761(7) Uani 1 1 d . . . . .
H40A H 0.210748 1.075325 0.188661 0.091 Uiso 1 1 calc R U . . .
H40B H 0.270005 1.143443 0.168742 0.091 Uiso 1 1 calc R U . . .
N5 N 0.08115(7) 0.42002(7) 0.35985(6) 0.0310(3) Uani 1 1 d . . . . .
N4 N 0.19883(8) 0.40271(8) 0.40579(6) 0.0373(3) Uani 1 1 d . . . . .
N1 N 0.16995(7) 0.41400(8) 0.22131(6) 0.0310(3) Uani 1 1 d . . . . .
N3 N 0.29100(7) 0.40651(8) 0.27285(6) 0.0331(3) Uani 1 1 d . . . . .
H38A H 0.1453(16) 0.6409(17) 0.4652(13) 0.086(8) Uiso 1 1 d . . . . .
H38B H 0.073(2) 0.621(2) 0.4386(15) 0.122(12) Uiso 1 1 d . . . . .
H38C H 0.1181(17) 0.5472(19) 0.4590(14) 0.096(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
Sc1 C1 2.6265(14) . ?
Sc1 C22 2.6330(15) . ?
Sc1 C33 2.5100(14) . ?
Sc1 C34 2.5205(15) . ?
Sc1 C32 2.5242(15) . ?
Sc1 C30 2.5273(15) . ?
Sc1 C31 2.5179(16) . ?
Sc1 N5 2.2209(12) . ?
Sc1 N4 2.1751(13) . ?
Sc1 N1 2.1711(12) . ?
Sc1 N3 2.2218(13) . ?
K1 O4 2.7936(11) . ?
K1 O2 2.8603(12) . ?
K1 O3 2.9030(12) . ?
K1 O6 2.8111(12) . ?
K1 O5 2.8163(13) . ?
K1 O1 2.7711(12) . ?
K1 N7 3.0367(14) . ?
K1 N6 3.0301(15) . ?
O4 C49 1.4263(18) . ?
O4 C50 1.416(2) . ?
O2 C43 1.424(2) . ?
O2 C44 1.427(2) . ?
O3 C48 1.422(2) . ?
O3 C47 1.429(2) . ?
N2 C1 1.3307(18) . ?
N2 C2 1.3912(17) . ?
O6 C56 1.421(2) . ?
O6 C55 1.427(2) . ?
O5 C54 1.417(3) . ?
O5 C53 1.418(3) . ?
O1 C42 1.417(2) . ?
O1 C41 1.430(3) . ?
N7 C51 1.472(2) . ?
N7 C45 1.471(2) . ?
N7 C57 1.469(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.4094(19) . ?
C17 C18 1.383(2) . ?
C16 C21 1.4122(19) . ?
C16 N1 1.3752(18) . ?
C1 N1 1.3880(18) . ?
C1 N3 1.3693(18) . ?
C2 C4 1.469(2) . ?
C2 C3 1.388(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.395(2) . ?
C5 C6 1.387(2) . ?
C4 C9 1.406(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(2) . ?
N6 C52 1.476(3) . ?
N6 C46 1.469(3) . ?
N6 C40 1.474(3) . ?
C22 C23 1.512(2) . ?
C22 N5 1.3322(19) . ?
C22 N4 1.330(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(2) . ?
C3 C10 1.473(2) . ?
C3 N3 1.3855(19) . ?
C21 H21 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.387(2) . ?
C33 C34 1.415(2) . ?
C33 C32 1.418(2) . ?
C33 C38 1.500(2) . ?
C27 H27 0.9800 . ?
C27 C28 1.528(2) . ?
C27 C29 1.532(2) . ?
C27 N5 1.4659(18) . ?
C34 C30 1.425(2) . ?
C34 C39 1.497(2) . ?
C10 C11 1.397(3) . ?
C10 C15 1.383(3) . ?
C32 C31 1.413(2) . ?
C32 C37 1.499(2) . ?
C38 H38A 0.94(3) . ?
C38 H38B 0.94(4) . ?
C38 H38C 1.00(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 C31 1.410(3) . ?
C30 C35 1.507(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.481(3) . ?
C31 C36 1.505(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.501(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.491(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.514(3) . ?
C24 C26 1.502(3) . ?
C24 N4 1.462(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.501(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C8 H8 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.501(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.493(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.477(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.363(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C14 H14 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.497(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.501(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 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
C1 Sc1 C22 118.91(5) . . ?
C33 Sc1 C1 150.56(5) . . ?
C33 Sc1 C22 90.49(5) . . ?
C33 Sc1 C34 32.67(5) . . ?
C33 Sc1 C32 32.72(5) . . ?
C33 Sc1 C30 54.13(5) . . ?
C33 Sc1 C31 54.02(5) . . ?
C34 Sc1 C1 125.25(5) . . ?
C34 Sc1 C22 107.65(5) . . ?
C34 Sc1 C32 54.19(5) . . ?
C34 Sc1 C30 32.79(5) . . ?
C32 Sc1 C1 127.12(5) . . ?
C32 Sc1 C22 106.98(5) . . ?
C32 Sc1 C30 54.02(6) . . ?
C30 Sc1 C1 97.39(5) . . ?
C30 Sc1 C22 140.33(5) . . ?
C31 Sc1 C1 98.48(5) . . ?
C31 Sc1 C22 139.49(5) . . ?
C31 Sc1 C34 54.07(5) . . ?
C31 Sc1 C32 32.56(5) . . ?
C31 Sc1 C30 32.46(6) . . ?
N5 Sc1 C1 118.21(4) . . ?
N5 Sc1 C22 30.37(4) . . ?
N5 Sc1 C33 87.56(5) . . ?
N5 Sc1 C34 116.53(5) . . ?
N5 Sc1 C32 88.79(5) . . ?
N5 Sc1 C30 140.35(5) . . ?
N5 Sc1 C31 118.73(5) . . ?
N5 Sc1 N3 131.55(5) . . ?
N4 Sc1 C1 112.98(5) . . ?
N4 Sc1 C22 30.26(5) . . ?
N4 Sc1 C33 91.44(5) . . ?
N4 Sc1 C34 92.83(5) . . ?
N4 Sc1 C32 119.90(5) . . ?
N4 Sc1 C30 122.69(5) . . ?
N4 Sc1 C31 144.42(5) . . ?
N4 Sc1 N5 60.59(5) . . ?
N4 Sc1 N3 93.98(5) . . ?
N1 Sc1 C1 31.87(4) . . ?
N1 Sc1 C22 113.16(5) . . ?
N1 Sc1 C33 139.76(5) . . ?
N1 Sc1 C34 138.88(5) . . ?
N1 Sc1 C32 107.17(5) . . ?
N1 Sc1 C30 106.12(5) . . ?
N1 Sc1 C31 89.94(5) . . ?
N1 Sc1 N5 97.03(5) . . ?
N1 Sc1 N4 125.57(5) . . ?
N1 Sc1 N3 63.27(4) . . ?
N3 Sc1 C1 31.42(4) . . ?
N3 Sc1 C22 114.25(5) . . ?
N3 Sc1 C33 136.92(5) . . ?
N3 Sc1 C34 104.31(5) . . ?
N3 Sc1 C32 138.10(5) . . ?
N3 Sc1 C30 87.94(5) . . ?
N3 Sc1 C31 105.74(5) . . ?
O4 K1 O2 93.98(3) . . ?
O4 K1 O3 58.98(3) . . ?
O4 K1 O6 97.21(3) . . ?
O4 K1 O5 134.00(4) . . ?
O4 K1 N7 59.83(3) . . ?
O4 K1 N6 118.74(4) . . ?
O2 K1 O3 129.64(4) . . ?
O2 K1 N7 59.82(4) . . ?
O2 K1 N6 120.65(4) . . ?
O3 K1 N7 118.53(4) . . ?
O3 K1 N6 60.07(4) . . ?
O6 K1 O2 101.05(4) . . ?
O6 K1 O3 122.30(4) . . ?
O6 K1 O5 60.38(4) . . ?
O6 K1 N7 60.95(4) . . ?
O6 K1 N6 119.87(5) . . ?
O5 K1 O2 127.73(4) . . ?
O5 K1 O3 97.48(4) . . ?
O5 K1 N7 120.99(4) . . ?
O5 K1 N6 59.98(5) . . ?
O1 K1 O4 118.62(4) . . ?
O1 K1 O2 60.07(4) . . ?
O1 K1 O3 94.39(4) . . ?
O1 K1 O6 139.10(4) . . ?
O1 K1 O5 100.72(4) . . ?
O1 K1 N7 119.45(4) . . ?
O1 K1 N6 60.86(4) . . ?
N6 K1 N7 178.56(5) . . ?
C49 O4 K1 120.38(9) . . ?
C50 O4 K1 117.50(9) . . ?
C50 O4 C49 111.90(12) . . ?
C43 O2 K1 112.12(10) . . ?
C43 O2 C44 111.98(14) . . ?
C44 O2 K1 117.16(10) . . ?
C48 O3 K1 110.77(9) . . ?
C48 O3 C47 111.67(15) . . ?
C47 O3 K1 114.63(11) . . ?
C1 N2 C2 103.30(12) . . ?
C56 O6 K1 112.48(10) . . ?
C56 O6 C55 110.89(15) . . ?
C55 O6 K1 113.31(11) . . ?
C54 O5 K1 114.02(11) . . ?
C54 O5 C53 112.18(16) . . ?
C53 O5 K1 118.26(13) . . ?
C42 O1 K1 117.43(10) . . ?
C42 O1 C41 110.94(14) . . ?
C41 O1 K1 114.62(11) . . ?
C51 N7 K1 109.78(9) . . ?
C45 N7 K1 109.39(10) . . ?
C45 N7 C51 110.01(14) . . ?
C57 N7 K1 107.57(11) . . ?
C57 N7 C51 110.49(14) . . ?
C57 N7 C45 109.57(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.63(13) . . ?
C17 C16 C21 116.56(12) . . ?
N1 C16 C17 125.42(12) . . ?
N1 C16 C21 118.01(12) . . ?
N2 C1 Sc1 171.83(10) . . ?
N2 C1 N1 131.33(13) . . ?
N2 C1 N3 115.21(12) . . ?
N1 C1 Sc1 55.67(7) . . ?
N3 C1 Sc1 57.76(7) . . ?
N3 C1 N1 113.39(12) . . ?
N2 C2 C4 118.25(12) . . ?
C3 C2 N2 109.97(12) . . ?
C3 C2 C4 131.54(13) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.55(14) . . ?
C5 C4 C2 120.32(13) . . ?
C5 C4 C9 117.02(14) . . ?
C9 C4 C2 122.47(14) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.86(14) . . ?
C19 C18 H18 119.1 . . ?
C52 N6 K1 108.88(13) . . ?
C46 N6 K1 109.79(11) . . ?
C46 N6 C52 109.53(18) . . ?
C46 N6 C40 111.14(19) . . ?
C40 N6 K1 108.05(12) . . ?
C40 N6 C52 109.40(18) . . ?
C23 C22 Sc1 177.90(12) . . ?
N5 C22 Sc1 57.44(7) . . ?
N5 C22 C23 124.36(14) . . ?
N4 C22 Sc1 55.47(7) . . ?
N4 C22 C23 122.79(14) . . ?
N4 C22 N5 112.82(13) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.38(13) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.63(14) . . ?
C21 C20 H20 119.7 . . ?
C2 C3 C10 131.45(14) . . ?
N3 C3 C2 107.48(12) . . ?
N3 C3 C10 120.81(13) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.82(13) . . ?
C20 C21 H21 119.1 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.20(16) . . ?
C7 C6 H6 119.9 . . ?
C34 C33 Sc1 74.07(8) . . ?
C34 C33 C32 108.40(13) . . ?
C34 C33 C38 125.17(15) . . ?
C32 C33 Sc1 74.19(8) . . ?
C32 C33 C38 126.33(15) . . ?
C38 C33 Sc1 120.73(10) . . ?
C28 C27 H27 105.1 . . ?
C28 C27 C29 112.22(14) . . ?
C29 C27 H27 105.1 . . ?
N5 C27 H27 105.1 . . ?
N5 C27 C28 113.42(13) . . ?
N5 C27 C29 114.75(13) . . ?
C33 C34 Sc1 73.26(8) . . ?
C33 C34 C30 107.62(14) . . ?
C33 C34 C39 124.64(14) . . ?
C30 C34 Sc1 73.87(9) . . ?
C30 C34 C39 127.40(16) . . ?
C39 C34 Sc1 123.81(11) . . ?
C11 C10 C3 122.14(16) . . ?
C15 C10 C3 120.41(15) . . ?
C15 C10 C11 117.42(16) . . ?
C33 C32 Sc1 73.09(8) . . ?
C33 C32 C37 126.12(15) . . ?
C31 C32 Sc1 73.48(9) . . ?
C31 C32 C33 107.51(15) . . ?
C31 C32 C37 126.06(15) . . ?
C37 C32 Sc1 123.99(10) . . ?
C33 C38 H38A 113.1(16) . . ?
C33 C38 H38B 117(2) . . ?
C33 C38 H38C 117.5(16) . . ?
H38A C38 H38B 94(2) . . ?
H38A C38 H38C 112(2) . . ?
H38B C38 H38C 100(2) . . ?
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 . . ?
C34 C30 Sc1 73.34(8) . . ?
C34 C30 C35 126.89(18) . . ?
C31 C30 Sc1 73.41(9) . . ?
C31 C30 C34 107.77(14) . . ?
C31 C30 C35 125.11(17) . . ?
C35 C30 Sc1 123.27(12) . . ?
O4 C49 H49A 109.8 . . ?
O4 C49 H49B 109.8 . . ?
O4 C49 C48 109.30(13) . . ?
H49A C49 H49B 108.3 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
C32 C31 Sc1 73.97(9) . . ?
C32 C31 C36 125.51(18) . . ?
C30 C31 Sc1 74.14(9) . . ?
C30 C31 C32 108.69(14) . . ?
C30 C31 C36 125.68(17) . . ?
C36 C31 Sc1 121.25(11) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.39(16) . . ?
C8 C9 H9 119.3 . . ?
O4 C50 H50A 109.8 . . ?
O4 C50 H50B 109.8 . . ?
O4 C50 C51 109.25(14) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
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 . . ?
O3 C48 C49 110.53(13) . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.25(16) . . ?
C8 C7 H7 120.4 . . ?
O1 C42 H42A 109.8 . . ?
O1 C42 H42B 109.8 . . ?
O1 C42 C43 109.52(14) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
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 C24 H24 103.7 . . ?
C26 C24 H24 103.7 . . ?
C26 C24 C25 114.45(17) . . ?
N4 C24 H24 103.7 . . ?
N4 C24 C25 113.81(15) . . ?
N4 C24 C26 115.41(16) . . ?
N7 C51 C50 113.61(14) . . ?
N7 C51 H51A 108.8 . . ?
N7 C51 H51B 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C43 C42 109.08(14) . . ?
O2 C44 H44A 109.8 . . ?
O2 C44 H44B 109.8 . . ?
O2 C44 C45 109.28(15) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
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 . . ?
C9 C8 C7 120.53(16) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N7 C45 C44 113.51(14) . . ?
N7 C45 H45A 108.9 . . ?
N7 C45 H45B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C57 H57A 108.9 . . ?
N7 C57 H57B 108.9 . . ?
N7 C57 C56 113.15(15) . . ?
H57A C57 H57B 107.8 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C10 C15 H15 119.3 . . ?
C10 C15 C14 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
O6 C56 C57 108.64(15) . . ?
O6 C56 H56A 110.0 . . ?
O6 C56 H56B 110.0 . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
H56A C56 H56B 108.3 . . ?
N6 C52 H52A 108.7 . . ?
N6 C52 H52B 108.7 . . ?
N6 C52 C53 114.05(16) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
O5 C54 H54A 109.8 . . ?
O5 C54 H54B 109.8 . . ?
O5 C54 C55 109.22(16) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
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 . . ?
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 . . ?
O5 C53 C52 109.14(17) . . ?
O5 C53 H53A 109.9 . . ?
O5 C53 H53B 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.22(18) . . ?
C14 C13 H13 120.4 . . ?
O6 C55 C54 108.89(16) . . ?
O6 C55 H55A 109.9 . . ?
O6 C55 H55B 109.9 . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
O3 C47 H47A 109.6 . . ?
O3 C47 H47B 109.6 . . ?
O3 C47 C46 110.23(17) . . ?
H47A C47 H47B 108.1 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
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 . . ?
O1 C41 H41A 110.1 . . ?
O1 C41 H41B 110.1 . . ?
O1 C41 C40 108.18(18) . . ?
H41A C41 H41B 108.4 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
N6 C46 C47 113.36(18) . . ?
N6 C46 H46A 108.9 . . ?
N6 C46 H46B 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
N6 C40 C41 113.59(18) . . ?
N6 C40 H40A 108.8 . . ?
N6 C40 H40B 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C22 N5 Sc1 92.19(9) . . ?
C22 N5 C27 125.89(12) . . ?
C27 N5 Sc1 141.89(9) . . ?
C22 N4 Sc1 94.27(9) . . ?
C22 N4 C24 127.81(14) . . ?
C24 N4 Sc1 137.34(12) . . ?
C16 N1 Sc1 141.78(9) . . ?
C16 N1 C1 122.83(12) . . ?
C1 N1 Sc1 92.46(8) . . ?
C1 N3 Sc1 90.82(8) . . ?
C1 N3 C3 104.03(12) . . ?
C3 N3 Sc1 164.62(10) . . ?

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 C1 N1 C16 -164.47(15) . . . . ?
Sc1 C1 N3 C3 -175.98(12) . . . . ?
Sc1 C22 N5 C27 178.15(16) . . . . ?
Sc1 C22 N4 C24 -172.50(19) . . . . ?
Sc1 C33 C34 C30 66.42(10) . . . . ?
Sc1 C33 C34 C39 -119.89(15) . . . . ?
Sc1 C33 C32 C31 -65.94(10) . . . . ?
Sc1 C33 C32 C37 120.09(15) . . . . ?
Sc1 C34 C30 C31 65.86(11) . . . . ?
Sc1 C34 C30 C35 -119.43(18) . . . . ?
Sc1 C32 C31 C30 -66.58(11) . . . . ?
Sc1 C32 C31 C36 117.26(16) . . . . ?
Sc1 C30 C31 C32 66.47(11) . . . . ?
Sc1 C30 C31 C36 -117.38(16) . . . . ?
K1 O4 C49 C48 -35.85(16) . . . . ?
K1 O4 C50 C51 55.49(15) . . . . ?
K1 O2 C43 C42 -51.63(15) . . . . ?
K1 O2 C44 C45 50.87(16) . . . . ?
K1 O3 C48 C49 -55.62(15) . . . . ?
K1 O3 C47 C46 52.2(2) . . . . ?
K1 O6 C56 C57 61.25(16) . . . . ?
K1 O6 C55 C54 -51.09(17) . . . . ?
K1 O5 C54 C55 -48.53(18) . . . . ?
K1 O5 C53 C52 51.1(2) . . . . ?
K1 O1 C42 C43 -44.47(17) . . . . ?
K1 O1 C41 C40 60.1(2) . . . . ?
K1 N7 C51 C50 37.81(17) . . . . ?
K1 N7 C45 C44 44.41(18) . . . . ?
K1 N7 C57 C56 39.56(18) . . . . ?
K1 N6 C52 C53 42.7(2) . . . . ?
K1 N6 C46 C47 44.1(2) . . . . ?
K1 N6 C40 C41 38.0(2) . . . . ?
O4 C49 C48 O3 61.33(17) . . . . ?
O4 C50 C51 N7 -62.83(19) . . . . ?
O2 C44 C45 N7 -65.4(2) . . . . ?
O3 C47 C46 N6 -67.1(3) . . . . ?
N2 C1 N1 Sc1 -174.68(15) . . . . ?
N2 C1 N1 C16 20.9(2) . . . . ?
N2 C1 N3 Sc1 175.26(11) . . . . ?
N2 C1 N3 C3 -0.72(17) . . . . ?
N2 C2 C4 C5 -30.4(2) . . . . ?
N2 C2 C4 C9 144.47(15) . . . . ?
N2 C2 C3 C10 172.86(15) . . . . ?
N2 C2 C3 N3 -1.23(16) . . . . ?
O5 C54 C55 O6 67.3(2) . . . . ?
O1 C42 C43 O2 64.47(19) . . . . ?
O1 C41 C40 N6 -67.1(3) . . . . ?
N7 C57 C56 O6 -70.5(2) . . . . ?
C17 C16 C21 C20 2.9(2) . . . . ?
C17 C16 N1 Sc1 -143.75(13) . . . . ?
C17 C16 N1 C1 10.6(2) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C16 C17 C18 C19 2.5(2) . . . . ?
C1 N2 C2 C4 -174.23(12) . . . . ?
C1 N2 C2 C3 0.76(15) . . . . ?
C2 N2 C1 N1 176.83(15) . . . . ?
C2 N2 C1 N3 -0.01(16) . . . . ?
C2 C4 C9 C8 -174.73(17) . . . . ?
C2 C3 C10 C11 -29.9(3) . . . . ?
C2 C3 C10 C15 152.28(18) . . . . ?
C2 C3 N3 Sc1 -163.5(3) . . . . ?
C2 C3 N3 C1 1.14(16) . . . . ?
C5 C4 C9 C8 0.3(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C4 C2 C3 C10 -13.0(3) . . . . ?
C4 C2 C3 N3 172.88(14) . . . . ?
C4 C5 C6 C7 -2.1(2) . . . . ?
C4 C9 C8 C7 -2.1(3) . . . . ?
C18 C17 C16 C21 -4.0(2) . . . . ?
C18 C17 C16 N1 174.89(13) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
N6 C52 C53 O5 -63.9(2) . . . . ?
C19 C20 C21 C16 -0.1(2) . . . . ?
C3 C2 C4 C5 155.91(15) . . . . ?
C3 C2 C4 C9 -29.2(2) . . . . ?
C3 C10 C11 C12 -176.57(19) . . . . ?
C3 C10 C15 C14 176.50(18) . . . . ?
C21 C16 N1 Sc1 35.2(2) . . . . ?
C21 C16 N1 C1 -170.45(13) . . . . ?
C6 C5 C4 C2 176.92(14) . . . . ?
C6 C5 C4 C9 1.8(2) . . . . ?
C6 C7 C8 C9 1.9(3) . . . . ?
C33 C34 C30 Sc1 -66.01(10) . . . . ?
C33 C34 C30 C31 -0.15(17) . . . . ?
C33 C34 C30 C35 174.56(16) . . . . ?
C33 C32 C31 Sc1 65.68(10) . . . . ?
C33 C32 C31 C30 -0.90(17) . . . . ?
C33 C32 C31 C36 -177.05(15) . . . . ?
C34 C33 C32 Sc1 66.75(10) . . . . ?
C34 C33 C32 C31 0.80(16) . . . . ?
C34 C33 C32 C37 -173.16(14) . . . . ?
C34 C30 C31 Sc1 -65.82(11) . . . . ?
C34 C30 C31 C32 0.65(18) . . . . ?
C34 C30 C31 C36 176.80(15) . . . . ?
C10 C3 N3 Sc1 21.6(5) . . . . ?
C10 C3 N3 C1 -173.70(13) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C10 C15 C14 C13 0.4(3) . . . . ?
C32 C33 C34 Sc1 -66.82(10) . . . . ?
C32 C33 C34 C30 -0.40(16) . . . . ?
C32 C33 C34 C39 173.28(14) . . . . ?
C38 C33 C34 Sc1 116.68(15) . . . . ?
C38 C33 C34 C30 -176.90(14) . . . . ?
C38 C33 C34 C39 -3.2(2) . . . . ?
C38 C33 C32 Sc1 -116.81(15) . . . . ?
C38 C33 C32 C31 177.24(14) . . . . ?
C38 C33 C32 C37 3.3(2) . . . . ?
C23 C22 N5 Sc1 -178.70(14) . . . . ?
C23 C22 N5 C27 -0.6(2) . . . . ?
C23 C22 N4 Sc1 178.59(13) . . . . ?
C23 C22 N4 C24 6.1(2) . . . . ?
C49 O4 C50 C51 -159.06(13) . . . . ?
C50 O4 C49 C48 179.82(13) . . . . ?
C28 C27 N5 Sc1 105.27(17) . . . . ?
C28 C27 N5 C22 -71.73(19) . . . . ?
C48 O3 C47 C46 179.21(17) . . . . ?
C42 O1 C41 C40 -163.99(18) . . . . ?
C11 C10 C15 C14 -1.4(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C37 C32 C31 Sc1 -120.35(15) . . . . ?
C37 C32 C31 C30 173.07(14) . . . . ?
C37 C32 C31 C36 -3.1(3) . . . . ?
C51 N7 C45 C44 -76.25(19) . . . . ?
C51 N7 C57 C56 159.37(16) . . . . ?
C29 C27 N5 Sc1 -123.92(16) . . . . ?
C29 C27 N5 C22 59.1(2) . . . . ?
C43 O2 C44 C45 -177.56(14) . . . . ?
C44 O2 C43 C42 174.30(14) . . . . ?
C39 C34 C30 Sc1 120.53(16) . . . . ?
C39 C34 C30 C31 -173.61(15) . . . . ?
C39 C34 C30 C35 1.1(3) . . . . ?
C45 N7 C51 C50 158.23(15) . . . . ?
C45 N7 C57 C56 -79.3(2) . . . . ?
C25 C24 N4 Sc1 -93.9(2) . . . . ?
C25 C24 N4 C22 75.0(2) . . . . ?
C57 N7 C51 C50 -80.66(19) . . . . ?
C57 N7 C45 C44 162.10(16) . . . . ?
C15 C10 C11 C12 1.3(3) . . . . ?
C56 O6 C55 C54 -178.68(15) . . . . ?
C52 N6 C46 C47 163.57(19) . . . . ?
C52 N6 C40 C41 -80.4(2) . . . . ?
C54 O5 C53 C52 -172.99(17) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C35 C30 C31 Sc1 119.36(17) . . . . ?
C35 C30 C31 C32 -174.17(16) . . . . ?
C35 C30 C31 C36 2.0(3) . . . . ?
C53 O5 C54 C55 173.62(16) . . . . ?
C55 O6 C56 C57 -170.70(15) . . . . ?
C47 O3 C48 C49 175.29(15) . . . . ?
C26 C24 N4 Sc1 130.78(18) . . . . ?
C26 C24 N4 C22 -60.3(2) . . . . ?
C41 O1 C42 C43 -178.99(17) . . . . ?
C46 N6 C52 C53 -77.4(2) . . . . ?
C46 N6 C40 C41 158.5(2) . . . . ?
C40 N6 C52 C53 160.56(19) . . . . ?
C40 N6 C46 C47 -75.4(2) . . . . ?
N5 C22 N4 Sc1 -3.36(13) . . . . ?
N5 C22 N4 C24 -175.86(15) . . . . ?
N4 C22 N5 Sc1 3.28(13) . . . . ?
N4 C22 N5 C27 -178.57(13) . . . . ?
N1 C16 C21 C20 -176.12(13) . . . . ?
N1 C1 N3 Sc1 -2.15(12) . . . . ?
N1 C1 N3 C3 -178.14(12) . . . . ?
N3 C1 N1 Sc1 2.21(12) . . . . ?
N3 C1 N1 C16 -162.26(13) . . . . ?
N3 C3 C10 C11 143.49(18) . . . . ?
N3 C3 C10 C15 -34.3(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 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.796
_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_2b-Lu
_database_code_depnum_ccdc_archive 'CCDC 2163498'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2b-Lu               
;
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: Tuesday 15 November 2022 11:22 AM
# end Validation Reply Form

_audit_creation_date             2022-11-15
_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 H50 Lu N4, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C66 H94 K Lu N6 O7'
_chemical_formula_weight         1297.54
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3091(3)
_cell_length_b                   16.7804(3)
_cell_length_c                   18.9103(4)
_cell_angle_alpha                82.925(2)
_cell_angle_beta                 75.666(2)
_cell_angle_gamma                70.712(2)
_cell_volume                     3278.39(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31608
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.4500
_cell_measurement_theta_min      2.5980
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90298
_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            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66539
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.585
_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 0.996
_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    -88.00 -62.00   0.50    0.92    --   -1.70 -37.00-180.00   52
  2  ω    -76.00   0.00   0.50    0.92    --   -1.70 -57.00 150.00  152
  3  ω    -11.00  14.00   0.50    0.92    --   -1.70 -37.00-180.00   50
  4  ω     -3.00  37.00   0.50    0.92    --    1.90  57.00 120.00   80
  5  ω    -35.00  26.00   0.50    0.92    --    1.90 -19.00 150.00  122
  6  ω     58.00  90.00   0.50    0.92    --    1.90  57.00 120.00   64
  7  ω    -63.00  21.00   0.50    0.92    --    1.90 -37.00 -30.00  168
  8  ω    -86.00 -58.00   0.50    0.92    --    1.90 -57.00-150.00   56
  9  ω     -4.00  21.00   0.50    0.92    --    1.90 -57.00-150.00   50
 10  ω    -11.00  24.00   0.50    0.92    --    1.90 -19.00   0.00   70
 11  ω     14.00  47.00   0.50    0.92    --    1.90  37.00-180.00   66
 12  ω     63.00  88.00   0.50    0.92    --    1.90   0.00-180.00   50
 13  ω    -70.00  18.00   0.50    0.92    --    1.90 -57.00 -90.00  176
;
_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      0.0458118000
_diffrn_orient_matrix_UB_12      -0.0020397000
_diffrn_orient_matrix_UB_13      0.0204369000
_diffrn_orient_matrix_UB_21      -0.0378895000
_diffrn_orient_matrix_UB_22      -0.0145359000
_diffrn_orient_matrix_UB_23      0.0314024000
_diffrn_orient_matrix_UB_31      0.0332813000
_diffrn_orient_matrix_UB_32      -0.0423582000
_diffrn_orient_matrix_UB_33      -0.0099037000
_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                11983
_reflns_number_total             12846
_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 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         12846
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+2.6310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0684
_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
 O7A-C66A = C65A-C66A = C65A-C64A = C63A-C64A = O7A-C63A
 1.54 with sigma of 0.01
 O7B-C66B = C66B-C65B = C64B-C65B = C63B-C64B = O7B-C63B
 1.54 with sigma of 0.01
 C2-C1
 1.52 with sigma of 0.01
 C63A-C66A
 2.5 with sigma of 0.02
 C63A-C65A
 2.5 with sigma of 0.02
 C66A-C64A
 2.5 with sigma of 0.02
 O7A-C65A
 2.5 with sigma of 0.02
 O7A-C64A
 2.5 with sigma of 0.02
 O7B-C64B
 2.5 with sigma of 0.02
 O7B-C65B
 2.5 with sigma of 0.02
 C66B-C64B
 2.5 with sigma of 0.02
 C63B-C66B
 2.5 with sigma of 0.02
 C63B-C65B
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C64A) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(O7A)
\\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C65B) \\sim Ueq,
Uanis(C66B) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(O7B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O7B)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C65B)=Sof(H65C)=Sof(H65D)=Sof(C66B)=Sof(H66C)=Sof(H66D)=1-FVAR(1)
 Sof(O7A)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=
 Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(C66A)=Sof(H66A)=Sof(H66B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63A(H63A,
 H63B), C64A(H64A,H64B), C65A(H65A,H65B), C66A(H66A,H66B), C64B(H64C,H64D),
 C63B(H63C,H63D), C65B(H65C,H65D), C66B(H66C,H66D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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
Lu1 Lu 0.50224(2) 0.72753(2) 0.14146(2) 0.02896(4) Uani 1 1 d . . . . .
K1 K 0.73693(5) 0.73959(4) 0.69177(3) 0.03787(12) Uani 1 1 d . . . . .
O1 O 0.6463(2) 0.59787(13) 0.72747(11) 0.0504(5) Uani 1 1 d . . . . .
O2 O 0.8163(2) 0.61895(15) 0.80439(13) 0.0553(5) Uani 1 1 d . . . . .
O3 O 0.7683(2) 0.74131(13) 0.53623(11) 0.0489(5) Uani 1 1 d . . . . .
O4 O 0.9819(2) 0.72046(15) 0.59854(12) 0.0545(5) Uani 1 1 d . . . . .
O5 O 0.5011(2) 0.87033(13) 0.71702(13) 0.0562(6) Uani 1 1 d . . . . .
O6 O 0.7223(3) 0.88699(15) 0.75203(15) 0.0667(7) Uani 1 1 d . . . . .
O7A O 0.0448(17) 0.8707(9) -0.0322(9) 0.293(10) Uani 0.608(14) 1 d D U P A 1
O7B O 0.070(3) 0.9290(10) -0.0730(13) 0.33(2) Uani 0.392(14) 1 d D U P A 2
N1 N 0.4172(2) 0.65396(13) 0.23809(12) 0.0348(5) Uani 1 1 d . . . . .
N2 N 0.4409(2) 0.81606(14) 0.23385(12) 0.0385(5) Uani 1 1 d . . . . .
N3 N 0.7025(2) 0.75249(14) 0.10945(13) 0.0400(5) Uani 1 1 d . . . . .
N4 N 0.6987(2) 0.62013(14) 0.11000(13) 0.0391(5) Uani 1 1 d . . . . .
N5 N 0.5231(2) 0.72939(17) 0.62931(14) 0.0495(6) Uani 1 1 d . . . . .
N6 N 0.9548(3) 0.7432(2) 0.75443(17) 0.0594(7) Uani 1 1 d . . . . .
C1 C 0.3811(2) 0.69362(15) 0.29616(14) 0.0325(5) Uani 1 1 d D . . . .
C2 C 0.3921(2) 0.78447(16) 0.29339(14) 0.0333(5) Uani 1 1 d D . . . .
C3 C 0.3433(2) 0.83527(15) 0.36151(14) 0.0326(5) Uani 1 1 d . . . . .
C4 C 0.2176(3) 0.85495(18) 0.40121(15) 0.0397(6) Uani 1 1 d . . . . .
H4 H 0.159683 0.832611 0.387783 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1743(3) 0.90689(18) 0.46048(15) 0.0397(6) Uani 1 1 d . . . . .
H5 H 0.087135 0.920142 0.486158 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2571(3) 0.93977(16) 0.48275(14) 0.0349(5) Uani 1 1 d . . . . .
C7 C 0.3836(3) 0.91918(17) 0.44270(15) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.442482 0.940261 0.456630 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4256(3) 0.86880(17) 0.38316(15) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.512142 0.856833 0.356522 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2120(3) 0.99400(16) 0.54677(15) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.1143(3) 0.9837(2) 0.60510(17) 0.0484(7) Uani 1 1 d . . . . .
H10 H 0.075918 0.941513 0.603991 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0723(3) 1.0346(2) 0.66501(19) 0.0605(9) Uani 1 1 d . . . . .
H11 H 0.004543 1.027383 0.703869 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1277(4) 1.0945(2) 0.6684(2) 0.0626(10) Uani 1 1 d . . . . .
H12 H 0.099466 1.128579 0.709604 0.075 Uiso 1 1 calc R U . . .
C13 C 0.2252(4) 1.1054(2) 0.6113(2) 0.0593(9) Uani 1 1 d . . . . .
H13 H 0.264561 1.146790 0.613591 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2662(3) 1.05641(18) 0.55061(18) 0.0480(7) Uani 1 1 d . . . . .
H14 H 0.331912 1.065488 0.511248 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3337(2) 0.65123(16) 0.36847(14) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.2572(3) 0.60006(17) 0.37159(14) 0.0376(6) Uani 1 1 d . . . . .
H16 H 0.229109 0.596252 0.329121 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2211(3) 0.55473(17) 0.43463(15) 0.0389(6) Uani 1 1 d . . . . .
H17 H 0.166787 0.521816 0.435047 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2632(3) 0.55649(16) 0.49808(14) 0.0352(5) Uani 1 1 d . . . . .
C19 C 0.3420(3) 0.60585(18) 0.49419(15) 0.0424(6) Uani 1 1 d . . . . .
H19 H 0.374165 0.607185 0.535765 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3752(3) 0.65325(18) 0.43166(16) 0.0411(6) Uani 1 1 d . . . . .
H20 H 0.427004 0.687689 0.431793 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2283(3) 0.50560(17) 0.56600(14) 0.0381(6) Uani 1 1 d . . . . .
C22 C 0.1127(3) 0.48759(19) 0.58379(16) 0.0456(6) Uani 1 1 d . . . . .
H22 H 0.053089 0.509995 0.553195 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0825(4) 0.4376(2) 0.64525(17) 0.0576(8) Uani 1 1 d . . . . .
H23 H 0.003834 0.424947 0.656017 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1680(4) 0.4064(2) 0.69081(18) 0.0659(10) Uani 1 1 d . . . . .
H24 H 0.147872 0.372405 0.733190 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2817(4) 0.4244(2) 0.67486(19) 0.0658(10) Uani 1 1 d . . . . .
H25 H 0.339791 0.403300 0.706453 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3121(3) 0.4732(2) 0.61307(17) 0.0524(7) Uani 1 1 d . . . . .
H26 H 0.391510 0.484875 0.602411 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7688(2) 0.67170(18) 0.10338(16) 0.0394(6) Uani 1 1 d . . . . .
C28 C 0.9140(3) 0.6402(2) 0.0898(3) 0.0661(10) Uani 1 1 d . . . . .
H28A H 0.942971 0.672750 0.117764 0.099 Uiso 1 1 calc R U . . .
H28B H 0.950569 0.647155 0.037605 0.099 Uiso 1 1 calc R U . . .
H28C H 0.942475 0.580269 0.105260 0.099 Uiso 1 1 calc R U . . .
C29 C 0.7579(3) 0.52930(19) 0.1029(2) 0.0560(8) Uani 1 1 d . . . . .
H29 H 0.835932 0.511169 0.124039 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7984(5) 0.5052(3) 0.0249(3) 0.0962(17) Uani 1 1 d . . . . .
H30A H 0.722425 0.518849 0.004138 0.144 Uiso 1 1 calc R U . . .
H30B H 0.843779 0.444374 0.022460 0.144 Uiso 1 1 calc R U . . .
H30C H 0.855657 0.536501 -0.002946 0.144 Uiso 1 1 calc R U . . .
C31 C 0.6653(4) 0.4847(2) 0.1464(3) 0.0733(11) Uani 1 1 d . . . . .
H31A H 0.640116 0.501089 0.197324 0.110 Uiso 1 1 calc R U . . .
H31B H 0.706689 0.423462 0.144518 0.110 Uiso 1 1 calc R U . . .
H31C H 0.588822 0.500673 0.125770 0.110 Uiso 1 1 calc R U . . .
C32 C 0.7639(3) 0.8159(2) 0.11145(19) 0.0513(7) Uani 1 1 d . . . . .
H32 H 0.854171 0.797996 0.081970 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6892(7) 0.8986(3) 0.0813(4) 0.131(3) Uani 1 1 d . . . . .
H33A H 0.597667 0.910324 0.104098 0.197 Uiso 1 1 calc R U . . .
H33B H 0.701982 0.896111 0.028370 0.197 Uiso 1 1 calc R U . . .
H33C H 0.718823 0.943666 0.091800 0.197 Uiso 1 1 calc R U . . .
C34 C 0.7632(6) 0.8274(4) 0.1900(3) 0.1020(17) Uani 1 1 d . . . . .
H34A H 0.812835 0.774144 0.210845 0.153 Uiso 1 1 calc R U . . .
H34B H 0.674562 0.844118 0.218689 0.153 Uiso 1 1 calc R U . . .
H34C H 0.801857 0.871492 0.191226 0.153 Uiso 1 1 calc R U . . .
C35 C 0.2947(3) 0.7317(2) 0.0984(2) 0.0532(8) Uani 1 1 d . . . . .
C36 C 0.2791(3) 0.8149(2) 0.10998(17) 0.0490(7) Uani 1 1 d . . . . .
C37 C 0.3716(4) 0.8401(2) 0.0579(2) 0.0580(9) Uani 1 1 d . . . . .
C38 C 0.4464(3) 0.7712(3) 0.01415(17) 0.0651(10) Uani 1 1 d . . . . .
C39 C 0.3972(4) 0.7041(2) 0.0406(2) 0.0607(10) Uani 1 1 d . . . . .
C44 C 0.4402(7) 0.6191(4) 0.0075(4) 0.170(4) Uani 1 1 d . . . . .
H44A H 0.518666 0.613556 -0.030627 0.255 Uiso 1 1 calc R U . . .
H44B H 0.372534 0.614237 -0.013938 0.255 Uiso 1 1 calc R U . . .
H44C H 0.457468 0.574332 0.045550 0.255 Uiso 1 1 calc R U . . .
C40 C 0.2078(5) 0.6835(4) 0.1416(4) 0.143(3) Uani 1 1 d . . . . .
H40A H 0.217297 0.634676 0.114594 0.214 Uiso 1 1 calc R U . . .
H40B H 0.118449 0.720329 0.149641 0.214 Uiso 1 1 calc R U . . .
H40C H 0.230809 0.663854 0.188870 0.214 Uiso 1 1 calc R U . . .
C41 C 0.1768(5) 0.8694(4) 0.1674(3) 0.126(3) Uani 1 1 d . . . . .
H41A H 0.104575 0.846654 0.183057 0.189 Uiso 1 1 calc R U . . .
H41B H 0.146818 0.927245 0.146955 0.189 Uiso 1 1 calc R U . . .
H41C H 0.212693 0.869869 0.209463 0.189 Uiso 1 1 calc R U . . .
C42 C 0.3819(8) 0.9280(3) 0.0485(5) 0.158(4) Uani 1 1 d . . . . .
H42A H 0.398527 0.942282 0.093043 0.237 Uiso 1 1 calc R U . . .
H42B H 0.301252 0.968210 0.039294 0.237 Uiso 1 1 calc R U . . .
H42C H 0.452534 0.930767 0.007073 0.237 Uiso 1 1 calc R U . . .
C43 C 0.5573(5) 0.7701(6) -0.0507(2) 0.167(4) Uani 1 1 d . . . . .
H43A H 0.564143 0.827219 -0.061519 0.250 Uiso 1 1 calc R U . . .
H43B H 0.541901 0.750503 -0.093302 0.250 Uiso 1 1 calc R U . . .
H43C H 0.637302 0.731786 -0.039028 0.250 Uiso 1 1 calc R U . . .
C45 C 0.5102(4) 0.6449(2) 0.6430(2) 0.0607(9) Uani 1 1 d . . . . .
H45A H 0.576408 0.607288 0.606266 0.073 Uiso 1 1 calc R U . . .
H45B H 0.425160 0.647529 0.635808 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5227(4) 0.6064(2) 0.7172(2) 0.0601(9) Uani 1 1 d . . . . .
H46A H 0.456099 0.642583 0.754813 0.072 Uiso 1 1 calc R U . . .
H46B H 0.509851 0.550172 0.722553 0.072 Uiso 1 1 calc R U . . .
C47 C 0.6621(4) 0.5552(2) 0.79591(18) 0.0564(8) Uani 1 1 d . . . . .
H47A H 0.645615 0.500387 0.798832 0.068 Uiso 1 1 calc R U . . .
H47B H 0.599889 0.589651 0.836069 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7932(4) 0.5412(2) 0.8034(2) 0.0596(8) Uani 1 1 d . . . . .
H48A H 0.806672 0.507620 0.849207 0.072 Uiso 1 1 calc R U . . .
H48B H 0.854913 0.508586 0.762069 0.072 Uiso 1 1 calc R U . . .
C49 C 0.9374(4) 0.6058(3) 0.8182(3) 0.0766(12) Uani 1 1 d . . . . .
H49A H 1.005207 0.574319 0.778267 0.092 Uiso 1 1 calc R U . . .
H49B H 0.945197 0.572106 0.864545 0.092 Uiso 1 1 calc R U . . .
C50 C 0.9532(4) 0.6904(3) 0.8231(2) 0.0707(10) Uani 1 1 d . . . . .
H50A H 0.882064 0.721932 0.861608 0.085 Uiso 1 1 calc R U . . .
H50B H 1.034490 0.681177 0.838463 0.085 Uiso 1 1 calc R U . . .
C51 C 0.5501(4) 0.7492(2) 0.55003(18) 0.0592(8) Uani 1 1 d . . . . .
H51A H 0.530656 0.811165 0.541473 0.071 Uiso 1 1 calc R U . . .
H51B H 0.492430 0.731524 0.528012 0.071 Uiso 1 1 calc R U . . .
C52 C 0.6869(4) 0.7068(2) 0.51247(18) 0.0603(9) Uani 1 1 d . . . . .
H52A H 0.710346 0.645216 0.524374 0.072 Uiso 1 1 calc R U . . .
H52B H 0.696943 0.715869 0.458865 0.072 Uiso 1 1 calc R U . . .
C53 C 0.8991(3) 0.7092(2) 0.49808(18) 0.0565(8) Uani 1 1 d . . . . .
H53A H 0.905699 0.721969 0.444987 0.068 Uiso 1 1 calc R U . . .
H53B H 0.930460 0.647074 0.506334 0.068 Uiso 1 1 calc R U . . .
C54 C 0.9788(3) 0.7484(2) 0.52443(19) 0.0571(8) Uani 1 1 d . . . . .
H54A H 1.067077 0.732203 0.493752 0.068 Uiso 1 1 calc R U . . .
H54B H 0.942177 0.810764 0.520991 0.068 Uiso 1 1 calc R U . . .
C55 C 1.0706(4) 0.7454(3) 0.6242(2) 0.0819(13) Uani 1 1 d . . . . .
H55A H 1.044704 0.807867 0.623717 0.098 Uiso 1 1 calc R U . . .
H55B H 1.156914 0.724887 0.591855 0.098 Uiso 1 1 calc R U . . .
C56 C 1.0751(3) 0.7094(3) 0.7009(2) 0.0778(12) Uani 1 1 d . . . . .
H56A H 1.095869 0.647228 0.701115 0.093 Uiso 1 1 calc R U . . .
H56B H 1.145091 0.721291 0.716062 0.093 Uiso 1 1 calc R U . . .
C57 C 0.4038(3) 0.7927(3) 0.6657(2) 0.0678(10) Uani 1 1 d . . . . .
H57A H 0.374546 0.770496 0.715649 0.081 Uiso 1 1 calc R U . . .
H57B H 0.336231 0.800172 0.638531 0.081 Uiso 1 1 calc R U . . .
C58 C 0.4182(4) 0.8771(3) 0.6708(2) 0.0723(11) Uani 1 1 d . . . . .
H58A H 0.453176 0.898434 0.621602 0.087 Uiso 1 1 calc R U . . .
H58B H 0.333152 0.917907 0.690197 0.087 Uiso 1 1 calc R U . . .
C59 C 0.5209(5) 0.9501(2) 0.7208(3) 0.0781(12) Uani 1 1 d . . . . .
H59A H 0.436646 0.993987 0.734636 0.094 Uiso 1 1 calc R U . . .
H59B H 0.565102 0.966800 0.671992 0.094 Uiso 1 1 calc R U . . .
C60 C 0.5978(4) 0.9452(2) 0.7740(2) 0.0725(11) Uani 1 1 d . . . . .
H60A H 0.604670 1.001755 0.777950 0.087 Uiso 1 1 calc R U . . .
H60B H 0.555278 0.926925 0.822643 0.087 Uiso 1 1 calc R U . . .
C61 C 0.8032(4) 0.8793(3) 0.8020(3) 0.0826(13) Uani 1 1 d . . . . .
H61A H 0.771817 0.850509 0.848321 0.099 Uiso 1 1 calc R U . . .
H61B H 0.800238 0.936104 0.813102 0.099 Uiso 1 1 calc R U . . .
C62 C 0.9375(4) 0.8297(3) 0.7689(3) 0.0804(13) Uani 1 1 d . . . . .
H62A H 0.966772 0.858917 0.722428 0.097 Uiso 1 1 calc R U . . .
H62B H 0.993220 0.828926 0.802138 0.097 Uiso 1 1 calc R U . . .
C63A C 0.1223(14) 0.7820(6) -0.0586(6) 0.111(4) Uani 0.608(14) 1 d D U P A 1
H63A H 0.175000 0.750378 -0.023393 0.133 Uiso 0.608(14) 1 calc R U P A 1
H63B H 0.063415 0.750909 -0.062076 0.133 Uiso 0.608(14) 1 calc R U P A 1
C64A C 0.2087(10) 0.7894(7) -0.1331(7) 0.094(3) Uani 0.608(14) 1 d D U P A 1
H64A H 0.296821 0.750566 -0.134436 0.113 Uiso 0.608(14) 1 calc R U P A 1
H64B H 0.175563 0.774243 -0.171617 0.113 Uiso 0.608(14) 1 calc R U P A 1
C65A C 0.2100(12) 0.8783(8) -0.1454(6) 0.135(5) Uani 0.608(14) 1 d D U P A 1
H65A H 0.172406 0.905673 -0.187731 0.162 Uiso 0.608(14) 1 calc R U P A 1
H65B H 0.298775 0.880797 -0.154658 0.162 Uiso 0.608(14) 1 calc R U P A 1
C66A C 0.1299(12) 0.9211(6) -0.0762(6) 0.104(3) Uani 0.608(14) 1 d D U P A 1
H66A H 0.075705 0.978417 -0.088455 0.125 Uiso 0.608(14) 1 calc R U P A 1
H66B H 0.186983 0.927109 -0.046434 0.125 Uiso 0.608(14) 1 calc R U P A 1
C64B C 0.1998(17) 0.7782(8) -0.0932(9) 0.088(5) Uani 0.392(14) 1 d D U P A 2
H64C H 0.286090 0.759679 -0.081915 0.106 Uiso 0.392(14) 1 calc R U P A 2
H64D H 0.173239 0.727723 -0.093893 0.106 Uiso 0.392(14) 1 calc R U P A 2
C63B C 0.1021(16) 0.8398(11) -0.0367(6) 0.099(5) Uani 0.392(14) 1 d D U P A 2
H63C H 0.022968 0.823211 -0.019666 0.118 Uiso 0.392(14) 1 calc R U P A 2
H63D H 0.138581 0.838415 0.006099 0.118 Uiso 0.392(14) 1 calc R U P A 2
C65B C 0.2007(11) 0.8279(10) -0.1659(7) 0.071(4) Uani 0.392(14) 1 d D U P A 2
H65C H 0.139441 0.818172 -0.190687 0.085 Uiso 0.392(14) 1 calc R U P A 2
H65D H 0.287543 0.810504 -0.198128 0.085 Uiso 0.392(14) 1 calc R U P A 2
C66B C 0.161(3) 0.9213(10) -0.1485(10) 0.160(10) Uani 0.392(14) 1 d D U P A 2
H66C H 0.236688 0.937883 -0.148030 0.192 Uiso 0.392(14) 1 calc R U P A 2
H66D H 0.115916 0.957842 -0.185313 0.192 Uiso 0.392(14) 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 N1 2.269(2) . ?
Lu1 N2 2.258(2) . ?
Lu1 N3 2.357(2) . ?
Lu1 N4 2.346(2) . ?
Lu1 C27 2.777(3) . ?
Lu1 C35 2.646(3) . ?
Lu1 C36 2.638(3) . ?
Lu1 C37 2.613(3) . ?
Lu1 C38 2.597(3) . ?
Lu1 C39 2.612(3) . ?
K1 O1 2.835(2) . ?
K1 O2 2.850(2) . ?
K1 O3 2.872(2) . ?
K1 O4 2.832(2) . ?
K1 O5 2.814(2) . ?
K1 O6 2.788(2) . ?
K1 N5 3.002(2) . ?
K1 N6 3.007(3) . ?
O1 C46 1.416(4) . ?
O1 C47 1.422(4) . ?
O2 C48 1.416(4) . ?
O2 C49 1.398(4) . ?
O3 C52 1.417(4) . ?
O3 C53 1.428(4) . ?
O4 C54 1.427(4) . ?
O4 C55 1.410(4) . ?
O5 C58 1.401(4) . ?
O5 C59 1.440(4) . ?
O6 C60 1.418(5) . ?
O6 C61 1.437(5) . ?
O7A C63A 1.528(9) . ?
O7A C66A 1.517(9) . ?
O7B C63B 1.534(10) . ?
O7B C66B 1.528(10) . ?
N1 C1 1.263(3) . ?
N2 C2 1.262(3) . ?
N3 C27 1.318(4) . ?
N3 C32 1.458(3) . ?
N4 C27 1.331(3) . ?
N4 C29 1.456(4) . ?
N5 C45 1.458(4) . ?
N5 C51 1.473(4) . ?
N5 C57 1.482(4) . ?
N6 C50 1.479(5) . ?
N6 C56 1.465(5) . ?
N6 C62 1.450(5) . ?
C1 C2 1.564(3) . ?
C1 C15 1.521(4) . ?
C2 C3 1.516(3) . ?
C3 C4 1.384(4) . ?
C3 C8 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C7 1.393(4) . ?
C6 C9 1.488(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 C14 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C20 1.395(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(4) . ?
C18 C19 1.387(4) . ?
C18 C21 1.495(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.514(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.496(6) . ?
C29 C31 1.508(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.495(6) . ?
C32 C34 1.520(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.386(5) . ?
C35 C39 1.377(5) . ?
C35 C40 1.502(5) . ?
C36 C37 1.387(5) . ?
C36 C41 1.509(5) . ?
C37 C38 1.407(5) . ?
C37 C42 1.502(5) . ?
C38 C39 1.401(6) . ?
C38 C43 1.518(5) . ?
C39 C44 1.508(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.491(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.463(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.506(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.480(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.507(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.496(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.464(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.489(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.520(8) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A C65A 1.486(9) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.505(8) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B C63B 1.538(9) . ?
C64B C65B 1.517(9) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.534(9) . ?
C66B H66C 0.9900 . ?
C66B H66D 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
N1 Lu1 N3 130.94(8) . . ?
N1 Lu1 N4 95.41(8) . . ?
N1 Lu1 C27 113.95(8) . . ?
N1 Lu1 C35 81.47(9) . . ?
N1 Lu1 C36 94.65(9) . . ?
N1 Lu1 C37 125.27(10) . . ?
N1 Lu1 C38 130.84(10) . . ?
N1 Lu1 C39 101.00(11) . . ?
N2 Lu1 N1 76.74(8) . . ?
N2 Lu1 N3 89.22(8) . . ?
N2 Lu1 N4 127.01(8) . . ?
N2 Lu1 C27 108.15(8) . . ?
N2 Lu1 C35 108.21(10) . . ?
N2 Lu1 C36 84.88(9) . . ?
N2 Lu1 C37 93.27(10) . . ?
N2 Lu1 C38 124.23(12) . . ?
N2 Lu1 C39 135.49(10) . . ?
N3 Lu1 C27 28.27(8) . . ?
N3 Lu1 C35 146.78(10) . . ?
N3 Lu1 C36 131.12(10) . . ?
N3 Lu1 C37 101.95(10) . . ?
N3 Lu1 C38 95.99(10) . . ?
N3 Lu1 C39 120.44(12) . . ?
N4 Lu1 N3 56.73(8) . . ?
N4 Lu1 C27 28.56(8) . . ?
N4 Lu1 C35 122.50(10) . . ?
N4 Lu1 C36 148.01(9) . . ?
N4 Lu1 C37 129.77(11) . . ?
N4 Lu1 C38 100.68(11) . . ?
N4 Lu1 C39 97.50(9) . . ?
C35 Lu1 C27 142.91(11) . . ?
C36 Lu1 C27 150.40(10) . . ?
C36 Lu1 C35 30.41(10) . . ?
C37 Lu1 C27 120.19(11) . . ?
C37 Lu1 C35 50.46(10) . . ?
C37 Lu1 C36 30.64(11) . . ?
C38 Lu1 C27 101.22(10) . . ?
C38 Lu1 C35 50.79(11) . . ?
C38 Lu1 C36 51.19(10) . . ?
C38 Lu1 C37 31.34(12) . . ?
C38 Lu1 C39 31.21(13) . . ?
C39 Lu1 C27 112.89(10) . . ?
C39 Lu1 C35 30.36(12) . . ?
C39 Lu1 C36 50.71(10) . . ?
C39 Lu1 C37 51.22(10) . . ?
O1 K1 O2 59.27(6) . . ?
O1 K1 O3 97.32(6) . . ?
O1 K1 N5 59.84(7) . . ?
O1 K1 N6 118.43(8) . . ?
O2 K1 O3 136.71(7) . . ?
O2 K1 N5 118.35(7) . . ?
O2 K1 N6 60.14(8) . . ?
O3 K1 N5 60.21(7) . . ?
O3 K1 N6 119.76(8) . . ?
O4 K1 O1 119.35(7) . . ?
O4 K1 O2 98.12(7) . . ?
O4 K1 O3 59.84(7) . . ?
O4 K1 N5 119.09(7) . . ?
O4 K1 N6 60.53(7) . . ?
O5 K1 O1 99.62(7) . . ?
O5 K1 O2 121.82(7) . . ?
O5 K1 O3 96.15(7) . . ?
O5 K1 O4 135.14(7) . . ?
O5 K1 N5 61.17(7) . . ?
O5 K1 N6 120.61(8) . . ?
O6 K1 O1 140.47(7) . . ?
O6 K1 O2 99.80(8) . . ?
O6 K1 O3 117.70(7) . . ?
O6 K1 O4 95.14(8) . . ?
O6 K1 O5 61.08(8) . . ?
O6 K1 N5 121.35(8) . . ?
O6 K1 N6 60.57(8) . . ?
N5 K1 N6 178.01(8) . . ?
C46 O1 K1 118.20(18) . . ?
C46 O1 C47 109.7(3) . . ?
C47 O1 K1 115.84(18) . . ?
C48 O2 K1 114.49(18) . . ?
C49 O2 K1 118.6(2) . . ?
C49 O2 C48 111.1(3) . . ?
C52 O3 K1 115.33(18) . . ?
C52 O3 C53 112.2(3) . . ?
C53 O3 K1 113.50(18) . . ?
C54 O4 K1 114.31(18) . . ?
C55 O4 K1 117.6(2) . . ?
C55 O4 C54 112.4(3) . . ?
C58 O5 K1 117.0(2) . . ?
C58 O5 C59 111.3(3) . . ?
C59 O5 K1 110.7(2) . . ?
C60 O6 K1 116.6(2) . . ?
C60 O6 C61 112.9(3) . . ?
C61 O6 K1 117.5(2) . . ?
C66A O7A C63A 100.6(7) . . ?
C66B O7B C63B 105.9(9) . . ?
C1 N1 Lu1 111.91(17) . . ?
C2 N2 Lu1 112.12(17) . . ?
C27 N3 Lu1 93.85(16) . . ?
C27 N3 C32 121.6(2) . . ?
C32 N3 Lu1 142.52(19) . . ?
C27 N4 Lu1 94.01(16) . . ?
C27 N4 C29 121.7(2) . . ?
C29 N4 Lu1 144.05(18) . . ?
C45 N5 K1 110.31(18) . . ?
C45 N5 C51 109.5(3) . . ?
C45 N5 C57 110.3(3) . . ?
C51 N5 K1 109.61(19) . . ?
C51 N5 C57 110.0(3) . . ?
C57 N5 K1 107.09(18) . . ?
C50 N6 K1 108.16(19) . . ?
C56 N6 K1 108.2(2) . . ?
C56 N6 C50 110.8(3) . . ?
C62 N6 K1 109.2(2) . . ?
C62 N6 C50 110.2(3) . . ?
C62 N6 C56 110.3(3) . . ?
N1 C1 C2 119.4(2) . . ?
N1 C1 C15 119.9(2) . . ?
C15 C1 C2 120.6(2) . . ?
N2 C2 C1 119.8(2) . . ?
N2 C2 C3 119.7(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 123.2(2) . . ?
C4 C3 C8 117.7(2) . . ?
C8 C3 C2 119.0(2) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C9 121.3(2) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C9 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C6 121.0(3) . . ?
C10 C9 C14 117.8(3) . . ?
C14 C9 C6 121.2(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C1 120.0(2) . . ?
C16 C15 C20 117.0(2) . . ?
C20 C15 C1 122.6(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C21 121.7(2) . . ?
C19 C18 C17 116.8(2) . . ?
C19 C18 C21 121.5(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C18 121.4(2) . . ?
C22 C21 C26 117.7(3) . . ?
C26 C21 C18 120.9(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
N3 C27 Lu1 57.88(13) . . ?
N3 C27 N4 115.0(2) . . ?
N3 C27 C28 122.3(3) . . ?
N4 C27 Lu1 57.43(13) . . ?
N4 C27 C28 122.6(3) . . ?
C28 C27 Lu1 174.9(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 . . ?
N4 C29 H29 108.2 . . ?
N4 C29 C30 112.3(3) . . ?
N4 C29 C31 109.1(3) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 110.6(3) . . ?
C31 C29 H29 108.2 . . ?
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 . . ?
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 . . ?
N3 C32 H32 110.0 . . ?
N3 C32 C33 109.2(3) . . ?
N3 C32 C34 109.8(3) . . ?
C33 C32 H32 110.0 . . ?
C33 C32 C34 107.9(4) . . ?
C34 C32 H32 110.0 . . ?
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 . . ?
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 . . ?
C36 C35 Lu1 74.47(17) . . ?
C36 C35 C40 123.7(5) . . ?
C39 C35 Lu1 73.45(17) . . ?
C39 C35 C36 108.9(3) . . ?
C39 C35 C40 127.4(5) . . ?
C40 C35 Lu1 120.2(2) . . ?
C35 C36 Lu1 75.12(16) . . ?
C35 C36 C37 107.9(3) . . ?
C35 C36 C41 126.2(4) . . ?
C37 C36 Lu1 73.69(18) . . ?
C37 C36 C41 125.9(4) . . ?
C41 C36 Lu1 118.7(2) . . ?
C36 C37 Lu1 75.67(17) . . ?
C36 C37 C38 108.1(3) . . ?
C36 C37 C42 124.6(5) . . ?
C38 C37 Lu1 73.71(19) . . ?
C38 C37 C42 127.2(5) . . ?
C42 C37 Lu1 119.6(3) . . ?
C37 C38 Lu1 74.95(18) . . ?
C37 C38 C43 126.7(5) . . ?
C39 C38 Lu1 74.98(19) . . ?
C39 C38 C37 107.1(3) . . ?
C39 C38 C43 126.3(5) . . ?
C43 C38 Lu1 117.0(3) . . ?
C35 C39 Lu1 76.19(17) . . ?
C35 C39 C38 108.1(3) . . ?
C35 C39 C44 125.5(5) . . ?
C38 C39 Lu1 73.81(17) . . ?
C38 C39 C44 126.2(5) . . ?
C44 C39 Lu1 120.4(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 . . ?
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 . . ?
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 . . ?
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 . . ?
N5 C45 H45A 108.5 . . ?
N5 C45 H45B 108.5 . . ?
N5 C45 C46 114.9(3) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
O1 C46 C45 109.6(3) . . ?
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 . . ?
O1 C47 H47A 109.8 . . ?
O1 C47 H47B 109.8 . . ?
O1 C47 C48 109.2(3) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O2 C48 C47 111.0(3) . . ?
O2 C48 H48A 109.4 . . ?
O2 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
O2 C49 H49A 110.0 . . ?
O2 C49 H49B 110.0 . . ?
O2 C49 C50 108.6(3) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
N6 C50 C49 114.6(3) . . ?
N6 C50 H50A 108.6 . . ?
N6 C50 H50B 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
N5 C51 H51A 108.9 . . ?
N5 C51 H51B 108.9 . . ?
N5 C51 C52 113.2(3) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
O3 C52 C51 109.0(3) . . ?
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 . . ?
O3 C53 H53A 109.7 . . ?
O3 C53 H53B 109.7 . . ?
O3 C53 C54 109.6(3) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
O4 C54 C53 109.1(3) . . ?
O4 C54 H54A 109.9 . . ?
O4 C54 H54B 109.9 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
O4 C55 H55A 109.7 . . ?
O4 C55 H55B 109.7 . . ?
O4 C55 C56 109.6(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
N6 C56 C55 113.7(4) . . ?
N6 C56 H56A 108.8 . . ?
N6 C56 H56B 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N5 C57 H57A 108.7 . . ?
N5 C57 H57B 108.7 . . ?
N5 C57 C58 114.1(3) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
O5 C58 C57 110.0(3) . . ?
O5 C58 H58A 109.7 . . ?
O5 C58 H58B 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O5 C59 H59A 109.3 . . ?
O5 C59 H59B 109.3 . . ?
O5 C59 C60 111.5(3) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
O6 C60 C59 110.0(3) . . ?
O6 C60 H60A 109.7 . . ?
O6 C60 H60B 109.7 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O6 C61 H61A 109.8 . . ?
O6 C61 H61B 109.8 . . ?
O6 C61 C62 109.6(3) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
N6 C62 C61 114.7(3) . . ?
N6 C62 H62A 108.6 . . ?
N6 C62 H62B 108.6 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
O7A C63A H63A 109.9 . . ?
O7A C63A H63B 109.9 . . ?
H63A C63A H63B 108.3 . . ?
C64A C63A O7A 109.0(7) . . ?
C64A C63A H63A 109.9 . . ?
C64A C63A H63B 109.9 . . ?
C63A C64A H64A 110.2 . . ?
C63A C64A H64B 110.2 . . ?
H64A C64A H64B 108.5 . . ?
C65A C64A C63A 107.7(6) . . ?
C65A C64A H64A 110.2 . . ?
C65A C64A H64B 110.2 . . ?
C64A C65A H65A 110.7 . . ?
C64A C65A H65B 110.7 . . ?
C64A C65A C66A 105.2(6) . . ?
H65A C65A H65B 108.8 . . ?
C66A C65A H65A 110.7 . . ?
C66A C65A H65B 110.7 . . ?
O7A C66A H66A 109.4 . . ?
O7A C66A H66B 109.4 . . ?
C65A C66A O7A 111.0(7) . . ?
C65A C66A H66A 109.4 . . ?
C65A C66A H66B 109.4 . . ?
H66A C66A H66B 108.0 . . ?
H64C C64B H64D 108.8 . . ?
C63B C64B H64C 110.7 . . ?
C63B C64B H64D 110.7 . . ?
C65B C64B H64C 110.7 . . ?
C65B C64B H64D 110.7 . . ?
C65B C64B C63B 105.0(7) . . ?
O7B C63B C64B 108.3(8) . . ?
O7B C63B H63C 110.0 . . ?
O7B C63B H63D 110.0 . . ?
C64B C63B H63C 110.0 . . ?
C64B C63B H63D 110.0 . . ?
H63C C63B H63D 108.4 . . ?
C64B C65B H65C 110.5 . . ?
C64B C65B H65D 110.5 . . ?
C64B C65B C66B 106.4(8) . . ?
H65C C65B H65D 108.6 . . ?
C66B C65B H65C 110.5 . . ?
C66B C65B H65D 110.5 . . ?
O7B C66B C65B 105.4(9) . . ?
O7B C66B H66C 110.7 . . ?
O7B C66B H66D 110.7 . . ?
C65B C66B H66C 110.7 . . ?
C65B C66B H66D 110.7 . . ?
H66C C66B H66D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C1 C2 3.1(3) . . . . ?
Lu1 N1 C1 C15 -173.90(17) . . . . ?
Lu1 N2 C2 C1 0.3(3) . . . . ?
Lu1 N2 C2 C3 -179.07(17) . . . . ?
Lu1 N3 C27 N4 6.1(3) . . . . ?
Lu1 N3 C27 C28 -174.0(3) . . . . ?
Lu1 N3 C32 C33 -49.7(5) . . . . ?
Lu1 N3 C32 C34 68.3(5) . . . . ?
Lu1 N4 C27 N3 -6.1(3) . . . . ?
Lu1 N4 C27 C28 174.0(3) . . . . ?
Lu1 N4 C29 C30 103.9(4) . . . . ?
Lu1 N4 C29 C31 -19.2(5) . . . . ?
Lu1 C35 C36 C37 67.0(2) . . . . ?
Lu1 C35 C36 C41 -114.9(3) . . . . ?
Lu1 C35 C39 C38 -67.5(2) . . . . ?
Lu1 C35 C39 C44 117.6(4) . . . . ?
Lu1 C36 C37 C38 67.2(2) . . . . ?
Lu1 C36 C37 C42 -116.3(4) . . . . ?
Lu1 C37 C38 C39 68.7(2) . . . . ?
Lu1 C37 C38 C43 -112.8(4) . . . . ?
Lu1 C38 C39 C35 69.1(2) . . . . ?
Lu1 C38 C39 C44 -116.1(4) . . . . ?
K1 O1 C46 C45 48.6(4) . . . . ?
K1 O1 C47 C48 -47.2(3) . . . . ?
K1 O2 C48 C47 -47.7(3) . . . . ?
K1 O2 C49 C50 47.7(4) . . . . ?
K1 O3 C52 C51 53.1(3) . . . . ?
K1 O3 C53 C54 -47.9(3) . . . . ?
K1 O4 C54 C53 -51.1(3) . . . . ?
K1 O4 C55 C56 47.7(4) . . . . ?
K1 O5 C58 C57 49.1(4) . . . . ?
K1 O5 C59 C60 -53.3(4) . . . . ?
K1 O6 C60 C59 -39.6(4) . . . . ?
K1 O6 C61 C62 50.0(4) . . . . ?
K1 N5 C45 C46 41.4(4) . . . . ?
K1 N5 C51 C52 44.1(3) . . . . ?
K1 N5 C57 C58 45.5(4) . . . . ?
K1 N6 C50 C49 46.3(4) . . . . ?
K1 N6 C56 C55 46.7(4) . . . . ?
K1 N6 C62 C61 42.0(5) . . . . ?
O1 C47 C48 O2 63.5(4) . . . . ?
O2 C49 C50 N6 -64.8(5) . . . . ?
O3 C53 C54 O4 67.0(3) . . . . ?
O4 C55 C56 N6 -65.5(5) . . . . ?
O5 C59 C60 O6 63.3(5) . . . . ?
O6 C61 C62 N6 -63.0(5) . . . . ?
O7A C63A C64A C65A 13.2(16) . . . . ?
N1 C1 C2 N2 -2.5(4) . . . . ?
N1 C1 C2 C3 176.9(2) . . . . ?
N1 C1 C15 C16 -39.5(4) . . . . ?
N1 C1 C15 C20 133.1(3) . . . . ?
N2 C2 C3 C4 121.7(3) . . . . ?
N2 C2 C3 C8 -54.0(4) . . . . ?
N5 C45 C46 O1 -61.3(4) . . . . ?
N5 C51 C52 O3 -67.1(4) . . . . ?
N5 C57 C58 O5 -66.1(4) . . . . ?
C1 C2 C3 C4 -57.6(3) . . . . ?
C1 C2 C3 C8 126.7(3) . . . . ?
C1 C15 C16 C17 174.4(3) . . . . ?
C1 C15 C20 C19 -172.3(3) . . . . ?
C2 C1 C15 C16 143.5(2) . . . . ?
C2 C1 C15 C20 -43.9(4) . . . . ?
C2 C3 C4 C5 -175.3(3) . . . . ?
C2 C3 C8 C7 176.6(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C4 C5 C6 C9 -178.9(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C5 C6 C9 C10 30.2(4) . . . . ?
C5 C6 C9 C14 -150.1(3) . . . . ?
C6 C7 C8 C3 -1.1(4) . . . . ?
C6 C9 C10 C11 180.0(3) . . . . ?
C6 C9 C14 C13 -178.6(3) . . . . ?
C7 C6 C9 C10 -149.4(3) . . . . ?
C7 C6 C9 C14 30.3(4) . . . . ?
C8 C3 C4 C5 0.4(4) . . . . ?
C9 C6 C7 C8 -180.0(2) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
C15 C1 C2 N2 174.5(2) . . . . ?
C15 C1 C2 C3 -6.2(3) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C16 C17 C18 C21 -178.0(3) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C17 C18 C21 C22 -31.0(4) . . . . ?
C17 C18 C21 C26 147.8(3) . . . . ?
C18 C19 C20 C15 -2.1(5) . . . . ?
C18 C21 C22 C23 177.4(3) . . . . ?
C18 C21 C26 C25 -178.4(3) . . . . ?
C19 C18 C21 C22 150.9(3) . . . . ?
C19 C18 C21 C26 -30.3(4) . . . . ?
C20 C15 C16 C17 1.5(4) . . . . ?
C21 C18 C19 C20 180.0(3) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C21 C26 C25 0.5(5) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 C21 0.5(6) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
C27 N3 C32 C33 151.7(4) . . . . ?
C27 N3 C32 C34 -90.3(4) . . . . ?
C27 N4 C29 C30 -84.0(4) . . . . ?
C27 N4 C29 C31 153.0(3) . . . . ?
C29 N4 C27 Lu1 -175.4(3) . . . . ?
C29 N4 C27 N3 178.5(3) . . . . ?
C29 N4 C27 C28 -1.5(5) . . . . ?
C32 N3 C27 Lu1 167.1(3) . . . . ?
C32 N3 C27 N4 173.2(3) . . . . ?
C32 N3 C27 C28 -6.8(5) . . . . ?
C35 C36 C37 Lu1 -67.9(2) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C35 C36 C37 C42 175.7(3) . . . . ?
C36 C35 C39 Lu1 66.6(2) . . . . ?
C36 C35 C39 C38 -0.9(4) . . . . ?
C36 C35 C39 C44 -175.8(3) . . . . ?
C36 C37 C38 Lu1 -68.5(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C36 C37 C38 C43 178.7(4) . . . . ?
C37 C38 C39 Lu1 -68.7(2) . . . . ?
C37 C38 C39 C35 0.4(4) . . . . ?
C37 C38 C39 C44 175.2(3) . . . . ?
C39 C35 C36 Lu1 -65.9(2) . . . . ?
C39 C35 C36 C37 1.0(3) . . . . ?
C39 C35 C36 C41 179.1(3) . . . . ?
C40 C35 C36 Lu1 116.3(3) . . . . ?
C40 C35 C36 C37 -176.7(3) . . . . ?
C40 C35 C36 C41 1.4(5) . . . . ?
C40 C35 C39 Lu1 -115.7(3) . . . . ?
C40 C35 C39 C38 176.8(3) . . . . ?
C40 C35 C39 C44 1.9(6) . . . . ?
C41 C36 C37 Lu1 113.9(3) . . . . ?
C41 C36 C37 C38 -178.9(3) . . . . ?
C41 C36 C37 C42 -2.4(6) . . . . ?
C42 C37 C38 Lu1 115.1(4) . . . . ?
C42 C37 C38 C39 -176.2(4) . . . . ?
C42 C37 C38 C43 2.4(6) . . . . ?
C43 C38 C39 Lu1 112.8(4) . . . . ?
C43 C38 C39 C35 -178.1(4) . . . . ?
C43 C38 C39 C44 -3.3(6) . . . . ?
C45 N5 C51 C52 -77.1(4) . . . . ?
C45 N5 C57 C58 165.5(3) . . . . ?
C46 O1 C47 C48 175.8(3) . . . . ?
C47 O1 C46 C45 -175.5(3) . . . . ?
C48 O2 C49 C50 -176.6(3) . . . . ?
C49 O2 C48 C47 174.6(3) . . . . ?
C50 N6 C56 C55 165.1(3) . . . . ?
C50 N6 C62 C61 -76.7(5) . . . . ?
C51 N5 C45 C46 162.1(3) . . . . ?
C51 N5 C57 C58 -73.6(4) . . . . ?
C52 O3 C53 C54 179.1(3) . . . . ?
C53 O3 C52 C51 -174.9(3) . . . . ?
C54 O4 C55 C56 -176.5(3) . . . . ?
C55 O4 C54 C53 171.5(3) . . . . ?
C56 N6 C50 C49 -72.1(4) . . . . ?
C56 N6 C62 C61 160.7(4) . . . . ?
C57 N5 C45 C46 -76.7(4) . . . . ?
C57 N5 C51 C52 161.6(3) . . . . ?
C58 O5 C59 C60 174.8(4) . . . . ?
C59 O5 C58 C57 177.7(3) . . . . ?
C60 O6 C61 C62 -169.9(4) . . . . ?
C61 O6 C60 C59 179.9(4) . . . . ?
C62 N6 C50 C49 165.6(3) . . . . ?
C62 N6 C56 C55 -72.6(4) . . . . ?
C63A O7A C66A C65A 25.7(18) . . . . ?
C63A C64A C65A C66A 3.0(15) . . . . ?
C64A C65A C66A O7A -18.7(17) . . . . ?
C66A O7A C63A C64A -23.1(16) . . . . ?
C64B C65B C66B O7B -31(2) . . . . ?
C63B O7B C66B C65B 22(3) . . . . ?
C63B C64B C65B C66B 26.6(17) . . . . ?
C65B C64B C63B O7B -13(2) . . . . ?
C66B O7B C63B C64B -6(3) . . . . ?

_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.883
_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_7447
_database_code_depnum_ccdc_archive 'CCDC 2163502'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_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         'C38 H49 Lu N3, C18 H36 K N2 O6'
_chemical_formula_sum            'C56 H85 K Lu N5 O6'
_chemical_formula_weight         1138.35
_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                   12.0174(2)
_cell_length_b                   30.4304(5)
_cell_length_c                   15.4433(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3280(10)
_cell_angle_gamma                90
_cell_volume                     5647.43(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59818
_cell_measurement_temperature    120.02(12)
_cell_measurement_theta_max      29.9470
_cell_measurement_theta_min      2.1750
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61429
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            101197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.02(12)
_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     37.00  67.00   0.50    0.52    --   -9.50  57.00  30.00   60
  2  ω    -39.00  41.00   0.50    0.52    --   -9.50  57.00 -60.00  160
  3  ω     -2.00  34.00   0.50    0.52    --   -9.50  57.00-150.00   72
  4  ω    -21.00  53.00   0.50    0.52    --    9.60  57.00 -90.00  148
  5  ω     -4.00  97.00   0.50    0.52    --    9.60  77.00  90.00  202
  6  ω     10.00  40.00   0.50    0.52    --    9.60  57.00-150.00   60
  7  ω     -4.00  99.00   0.50    0.52    --    9.60  57.00-180.00  206
  8  ω     -9.00  90.00   0.50    0.52    --    9.60  70.00  62.53  198
  9  ω    -12.00  85.00   0.50    0.52    --    9.60  77.00 -30.00  194
;
_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      -0.0490953000
_diffrn_orient_matrix_UB_12      -0.0019048000
_diffrn_orient_matrix_UB_13      0.0249820000
_diffrn_orient_matrix_UB_21      -0.0071395000
_diffrn_orient_matrix_UB_22      -0.0218870000
_diffrn_orient_matrix_UB_23      -0.0148545000
_diffrn_orient_matrix_UB_31      0.0319591000
_diffrn_orient_matrix_UB_32      -0.0078036000
_diffrn_orient_matrix_UB_33      0.0355714000
_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                11888
_reflns_number_total             12944
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+4.3985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0410
_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), C2(H2), C1(H1), C26(H26), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C43(H43A,H43B), C53(H53A,H53B), C13(H13A,H13B), C54(H54A,
 H54B), C55(H55A,H55B), C42(H42A,H42B), C56(H56A,H56B), C45(H45A,H45B),
 C40(H40A,H40B), C41(H41A,H41B), C50(H50A,H50B), C52(H52A,H52B), C44(H44A,H44B),
  C49(H49A,H49B), C39(H39A,H39B), C46(H46A,H46B), C51(H51A,H51B), C47(H47A,
 H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C16(H16), C8(H8), C20(H20), C7(H7), C17(H17),
 C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C34(H34A,H34B,H34C), C25(H25A,H25B,H25C)
;
_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
Lu1 Lu 0.52280(2) 0.37607(2) 0.23852(2) 0.01308(2) Uani 1 1 d . . . . .
K1 K 0.07026(3) 0.38843(2) 0.71328(2) 0.01669(7) Uani 1 1 d . . . . .
O2 O 0.22613(10) 0.45253(4) 0.66609(8) 0.0240(3) Uani 1 1 d . . . . .
O5 O -0.06633(9) 0.32035(4) 0.63934(7) 0.0190(2) Uani 1 1 d . . . . .
O6 O 0.17026(9) 0.31301(3) 0.64721(7) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.00038(10) 0.46157(4) 0.61314(8) 0.0232(3) Uani 1 1 d . . . . .
O3 O -0.07298(10) 0.40854(4) 0.85281(8) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.14861(11) 0.37881(4) 0.88181(8) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.64242(11) 0.32445(5) 0.16665(9) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.37045(11) 0.36953(4) 0.31514(9) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.58922(11) 0.31113(4) 0.30327(9) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.22238(13) 0.35520(5) 0.20735(10) 0.0178(3) Uani 1 1 d . . . . .
H4 H 0.146535 0.343497 0.210515 0.021 Uiso 1 1 calc R U . . .
C33 C 0.59507(13) 0.45805(5) 0.21228(11) 0.0200(3) Uani 1 1 d . . . . .
N5 N 0.31456(12) 0.37233(4) 0.74368(9) 0.0219(3) Uani 1 1 d . . . . .
N4 N -0.17875(11) 0.40412(5) 0.68225(9) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.27068(12) 0.36019(5) 0.30087(10) 0.0147(3) Uani 1 1 d . . . . .
C29 C 0.68992(13) 0.43336(5) 0.23707(11) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.21963(13) 0.40009(5) 0.16423(10) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.38015(14) 0.33900(5) 0.10952(10) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.413432 0.318865 0.067454 0.023 Uiso 1 1 calc R U . . .
C32 C 0.52236(13) 0.45960(5) 0.28422(11) 0.0179(3) Uani 1 1 d . . . . .
C21 C 0.63346(13) 0.29550(5) 0.23096(11) 0.0205(3) Uani 1 1 d . . . . .
C31 C 0.57353(13) 0.43666(5) 0.35371(10) 0.0177(3) Uani 1 1 d . . . . .
C10 C 0.31267(13) 0.41458(5) 0.11635(10) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.18285(13) 0.35534(5) 0.37238(10) 0.0166(3) Uani 1 1 d . . . . .
C3 C 0.29349(14) 0.32422(5) 0.15587(11) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.277284 0.294336 0.156083 0.025 Uiso 1 1 calc R U . . .
C15 C 0.10728(13) 0.31615(5) 0.36764(10) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.40804(13) 0.38553(5) 0.10272(10) 0.0172(3) Uani 1 1 d . . . . .
H1 H 0.451935 0.392869 0.051419 0.021 Uiso 1 1 calc R U . . .
C9 C 0.30492(15) 0.45644(5) 0.07747(11) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.363926 0.466494 0.044185 0.028 Uiso 1 1 calc R U . . .
C36 C 0.52813(15) 0.43411(6) 0.44407(12) 0.0282(4) Uani 1 1 d . . . . .
H36A H 0.449531 0.428587 0.441534 0.042 Uiso 1 1 calc R U . . .
H36B H 0.541531 0.461426 0.473446 0.042 Uiso 1 1 calc R U . . .
H36C H 0.564337 0.410708 0.474945 0.042 Uiso 1 1 calc R U . . .
C30 C 0.67638(13) 0.42002(5) 0.32405(11) 0.0200(3) Uani 1 1 d . . . . .
C37 C 0.41298(14) 0.48345(6) 0.29036(13) 0.0280(4) Uani 1 1 d . . . . .
H37A H 0.391811 0.494133 0.234141 0.042 Uiso 1 1 calc R U . . .
H37B H 0.420409 0.507758 0.329602 0.042 Uiso 1 1 calc R U . . .
H37C H 0.356962 0.463688 0.311253 0.042 Uiso 1 1 calc R U . . .
C14 C 0.21755(15) 0.37195(6) 0.45971(11) 0.0285(4) Uani 1 1 d . . . . .
H14A H 0.292794 0.383066 0.466188 0.034 Uiso 1 1 calc R U . . .
H14B H 0.188590 0.356922 0.510182 0.034 Uiso 1 1 calc R U . . .
C6 C 0.12662(14) 0.42724(6) 0.17283(11) 0.0243(4) Uani 1 1 d . . . . .
H6 H 0.065983 0.417264 0.204411 0.029 Uiso 1 1 calc R U . . .
C43 C 0.33964(14) 0.44026(6) 0.65498(12) 0.0272(4) Uani 1 1 d . . . . .
H43A H 0.385550 0.466328 0.649585 0.033 Uiso 1 1 calc R U . . .
H43B H 0.347572 0.422923 0.602674 0.033 Uiso 1 1 calc R U . . .
C26 C 0.56306(14) 0.28236(5) 0.37651(11) 0.0219(3) Uani 1 1 d . . . . .
H26 H 0.626119 0.262579 0.386798 0.026 Uiso 1 1 calc R U . . .
C16 C -0.00317(14) 0.31963(6) 0.34103(11) 0.0263(4) Uani 1 1 d . . . . .
H16 H -0.031046 0.346926 0.324711 0.032 Uiso 1 1 calc R U . . .
C8 C 0.21243(16) 0.48300(6) 0.08724(12) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.210709 0.510578 0.061312 0.034 Uiso 1 1 calc R U . . .
C53 C -0.00321(13) 0.29153(5) 0.58538(11) 0.0194(3) Uani 1 1 d . . . . .
H53A H 0.018126 0.306820 0.532920 0.023 Uiso 1 1 calc R U . . .
H53B H -0.048405 0.266415 0.569087 0.023 Uiso 1 1 calc R U . . .
C22 C 0.66857(16) 0.24754(6) 0.22070(13) 0.0286(4) Uani 1 1 d . . . . .
H22A H 0.666726 0.233225 0.276073 0.043 Uiso 1 1 calc R U . . .
H22B H 0.742705 0.246284 0.198010 0.043 Uiso 1 1 calc R U . . .
H22C H 0.618345 0.232971 0.181587 0.043 Uiso 1 1 calc R U . . .
C13 C 0.13730(16) 0.39838(6) 0.40579(13) 0.0295(4) Uani 1 1 d . . . . .
H13A H 0.164349 0.425291 0.379653 0.035 Uiso 1 1 calc R U . . .
H13B H 0.060080 0.399131 0.423674 0.035 Uiso 1 1 calc R U . . .
C54 C 0.09879(14) 0.27619(5) 0.63251(11) 0.0200(3) Uani 1 1 d . . . . .
H54A H 0.078192 0.263044 0.687350 0.024 Uiso 1 1 calc R U . . .
H54B H 0.137099 0.254189 0.598364 0.024 Uiso 1 1 calc R U . . .
C55 C 0.27937(14) 0.29976(5) 0.67228(12) 0.0229(4) Uani 1 1 d . . . . .
H55A H 0.309642 0.279888 0.629329 0.027 Uiso 1 1 calc R U . . .
H55B H 0.276661 0.284421 0.727284 0.027 Uiso 1 1 calc R U . . .
C23 C 0.69543(16) 0.31131(6) 0.08549(13) 0.0310(4) Uani 1 1 d . . . . .
H23 H 0.675452 0.280686 0.073401 0.037 Uiso 1 1 calc R U . . .
C42 C 0.19133(15) 0.48131(6) 0.59864(12) 0.0272(4) Uani 1 1 d . . . . .
H42A H 0.191912 0.465863 0.543693 0.033 Uiso 1 1 calc R U . . .
H42B H 0.242184 0.505973 0.594763 0.033 Uiso 1 1 calc R U . . .
C27 C 0.54525(17) 0.31031(6) 0.45701(12) 0.0310(4) Uani 1 1 d . . . . .
H27A H 0.611483 0.326883 0.469212 0.047 Uiso 1 1 calc R U . . .
H27B H 0.528810 0.291590 0.505309 0.047 Uiso 1 1 calc R U . . .
H27C H 0.484211 0.330093 0.447282 0.047 Uiso 1 1 calc R U . . .
C56 C 0.35290(14) 0.33993(6) 0.68037(12) 0.0238(4) Uani 1 1 d . . . . .
H56A H 0.427302 0.330528 0.696522 0.029 Uiso 1 1 calc R U . . .
H56B H 0.357590 0.354016 0.624164 0.029 Uiso 1 1 calc R U . . .
C45 C -0.23102(14) 0.41987(6) 0.76230(12) 0.0259(4) Uani 1 1 d . . . . .
H45A H -0.310678 0.415031 0.758495 0.031 Uiso 1 1 calc R U . . .
H45B H -0.218640 0.451261 0.767585 0.031 Uiso 1 1 calc R U . . .
C20 C 0.14672(15) 0.27468(6) 0.39037(12) 0.0247(4) Uani 1 1 d . . . . .
H20 H 0.220230 0.271450 0.408411 0.030 Uiso 1 1 calc R U . . .
C35 C 0.76056(15) 0.39436(6) 0.37660(14) 0.0322(4) Uani 1 1 d . . . . .
H35A H 0.732570 0.389817 0.434008 0.048 Uiso 1 1 calc R U . . .
H35B H 0.829092 0.410511 0.379661 0.048 Uiso 1 1 calc R U . . .
H35C H 0.773522 0.366438 0.349534 0.048 Uiso 1 1 calc R U . . .
C7 C 0.12227(16) 0.46882(6) 0.13540(12) 0.0301(4) Uani 1 1 d . . . . .
H7 H 0.060235 0.486701 0.142534 0.036 Uiso 1 1 calc R U . . .
C40 C -0.11126(15) 0.47589(6) 0.62639(12) 0.0252(4) Uani 1 1 d . . . . .
H40A H -0.129780 0.499002 0.585513 0.030 Uiso 1 1 calc R U . . .
H40B H -0.119081 0.487541 0.684508 0.030 Uiso 1 1 calc R U . . .
C41 C 0.07647(16) 0.49753(5) 0.61720(12) 0.0275(4) Uani 1 1 d . . . . .
H41A H 0.074468 0.510761 0.674312 0.033 Uiso 1 1 calc R U . . .
H41B H 0.055376 0.519705 0.575075 0.033 Uiso 1 1 calc R U . . .
C38 C 0.58396(17) 0.48181(6) 0.12734(12) 0.0330(4) Uani 1 1 d . . . . .
H38A H 0.579778 0.460804 0.081066 0.049 Uiso 1 1 calc R U . . .
H38B H 0.647447 0.500465 0.119108 0.049 Uiso 1 1 calc R U . . .
H38C H 0.517549 0.499344 0.127612 0.049 Uiso 1 1 calc R U . . .
C24 C 0.65331(18) 0.33964(7) 0.01120(13) 0.0385(5) Uani 1 1 d . . . . .
H24A H 0.574782 0.335130 0.003671 0.058 Uiso 1 1 calc R U . . .
H24B H 0.691241 0.331664 -0.041038 0.058 Uiso 1 1 calc R U . . .
H24C H 0.667291 0.370016 0.024019 0.058 Uiso 1 1 calc R U . . .
C28 C 0.45937(15) 0.25485(6) 0.35817(13) 0.0309(4) Uani 1 1 d . . . . .
H28A H 0.398025 0.273937 0.344808 0.046 Uiso 1 1 calc R U . . .
H28B H 0.441880 0.237565 0.408277 0.046 Uiso 1 1 calc R U . . .
H28C H 0.472995 0.235760 0.309898 0.046 Uiso 1 1 calc R U . . .
C50 C 0.32780(15) 0.35569(6) 0.83223(12) 0.0285(4) Uani 1 1 d . . . . .
H50A H 0.406298 0.355829 0.847226 0.034 Uiso 1 1 calc R U . . .
H50B H 0.302395 0.325455 0.834003 0.034 Uiso 1 1 calc R U . . .
C52 C -0.16121(14) 0.33605(6) 0.59336(12) 0.0235(4) Uani 1 1 d . . . . .
H52A H -0.203956 0.311472 0.570943 0.028 Uiso 1 1 calc R U . . .
H52B H -0.137909 0.354037 0.544892 0.028 Uiso 1 1 calc R U . . .
C34 C 0.79334(15) 0.42796(7) 0.18404(14) 0.0370(5) Uani 1 1 d . . . . .
H34A H 0.834962 0.403183 0.205010 0.056 Uiso 1 1 calc R U . . .
H34B H 0.838016 0.454012 0.188661 0.056 Uiso 1 1 calc R U . . .
H34C H 0.773160 0.423219 0.124527 0.056 Uiso 1 1 calc R U . . .
C44 C 0.37636(15) 0.41378(6) 0.73258(13) 0.0287(4) Uani 1 1 d . . . . .
H44A H 0.454914 0.407090 0.727004 0.034 Uiso 1 1 calc R U . . .
H44B H 0.367318 0.431531 0.784226 0.034 Uiso 1 1 calc R U . . .
C49 C 0.26520(16) 0.38180(7) 0.89940(12) 0.0316(4) Uani 1 1 d . . . . .
H49A H 0.281209 0.370288 0.956699 0.038 Uiso 1 1 calc R U . . .
H49B H 0.288558 0.412296 0.897735 0.038 Uiso 1 1 calc R U . . .
C25 C 0.82260(17) 0.31453(7) 0.09153(15) 0.0422(5) Uani 1 1 d . . . . .
H25A H 0.843878 0.344680 0.099378 0.063 Uiso 1 1 calc R U . . .
H25B H 0.854849 0.303457 0.039147 0.063 Uiso 1 1 calc R U . . .
H25C H 0.848674 0.297463 0.139827 0.063 Uiso 1 1 calc R U . . .
C39 C -0.18848(14) 0.43743(6) 0.61380(12) 0.0253(4) Uani 1 1 d . . . . .
H39A H -0.264520 0.448088 0.611894 0.030 Uiso 1 1 calc R U . . .
H39B H -0.172767 0.423780 0.558445 0.030 Uiso 1 1 calc R U . . .
C17 C -0.07256(17) 0.28323(7) 0.33834(13) 0.0364(5) Uani 1 1 d . . . . .
H17 H -0.146541 0.286411 0.321482 0.044 Uiso 1 1 calc R U . . .
C46 C -0.18684(16) 0.39748(6) 0.84167(12) 0.0295(4) Uani 1 1 d . . . . .
H46A H -0.228796 0.406751 0.891943 0.035 Uiso 1 1 calc R U . . .
H46B H -0.194657 0.365902 0.835708 0.035 Uiso 1 1 calc R U . . .
C51 C -0.23188(14) 0.36289(6) 0.65420(13) 0.0269(4) Uani 1 1 d . . . . .
H51A H -0.301843 0.369779 0.625652 0.032 Uiso 1 1 calc R U . . .
H51B H -0.248497 0.345324 0.704911 0.032 Uiso 1 1 calc R U . . .
C19 C 0.07751(17) 0.23789(6) 0.38646(13) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.105112 0.210330 0.401266 0.041 Uiso 1 1 calc R U . . .
C18 C -0.03224(18) 0.24251(7) 0.36051(13) 0.0369(5) Uani 1 1 d . . . . .
H18 H -0.078635 0.218082 0.358087 0.044 Uiso 1 1 calc R U . . .
C47 C -0.03244(18) 0.39413(8) 0.93495(12) 0.0380(5) Uani 1 1 d . . . . .
H47A H -0.043271 0.362675 0.940577 0.046 Uiso 1 1 calc R U . . .
H47B H -0.073389 0.408573 0.980807 0.046 Uiso 1 1 calc R U . . .
C48 C 0.08768(18) 0.40473(8) 0.94295(13) 0.0391(5) Uani 1 1 d . . . . .
H48A H 0.099518 0.435729 0.931614 0.047 Uiso 1 1 calc R U . . .
H48B H 0.113496 0.398409 1.001255 0.047 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
Lu1 N1 2.4050(13) . ?
Lu1 N3 2.1947(13) . ?
Lu1 N2 2.3522(13) . ?
Lu1 C33 2.6732(15) . ?
Lu1 C29 2.6597(15) . ?
Lu1 C2 2.8532(16) . ?
Lu1 C32 2.6380(15) . ?
Lu1 C21 2.7920(16) . ?
Lu1 C31 2.6312(15) . ?
Lu1 C1 2.5199(16) . ?
Lu1 C30 2.6291(15) . ?
K1 O2 2.8036(12) . ?
K1 O5 2.8758(11) . ?
K1 O6 2.7870(11) . ?
K1 O1 2.8346(12) . ?
K1 O3 2.8326(13) . ?
K1 O4 2.7782(12) . ?
K1 N5 3.0106(14) . ?
K1 N4 3.0653(14) . ?
O2 C43 1.426(2) . ?
O2 C42 1.422(2) . ?
O5 C53 1.4304(19) . ?
O5 C52 1.4224(19) . ?
O6 C54 1.4291(18) . ?
O6 C55 1.4234(19) . ?
O1 C40 1.427(2) . ?
O1 C41 1.427(2) . ?
O3 C46 1.419(2) . ?
O3 C47 1.425(2) . ?
O4 C49 1.429(2) . ?
O4 C48 1.435(2) . ?
N1 C21 1.332(2) . ?
N1 C23 1.465(2) . ?
N3 C11 1.251(2) . ?
N2 C21 1.328(2) . ?
N2 C26 1.466(2) . ?
C4 H4 0.9800 . ?
C4 C11 1.561(2) . ?
C4 C5 1.520(2) . ?
C4 C3 1.503(2) . ?
C33 C29 1.416(2) . ?
C33 C32 1.418(2) . ?
C33 C38 1.503(2) . ?
N5 C56 1.465(2) . ?
N5 C50 1.466(2) . ?
N5 C44 1.474(2) . ?
N4 C45 1.470(2) . ?
N4 C39 1.469(2) . ?
N4 C51 1.472(2) . ?
C11 C12 1.539(2) . ?
C29 C30 1.414(2) . ?
C29 C34 1.501(2) . ?
C5 C10 1.414(2) . ?
C5 C6 1.397(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.345(2) . ?
C2 C1 1.459(2) . ?
C32 C31 1.418(2) . ?
C32 C37 1.505(2) . ?
C21 C22 1.528(2) . ?
C31 C36 1.503(2) . ?
C31 C30 1.414(2) . ?
C10 C1 1.464(2) . ?
C10 C9 1.411(2) . ?
C12 C15 1.501(2) . ?
C12 C14 1.497(2) . ?
C12 C13 1.511(2) . ?
C3 H3 0.9300 . ?
C15 C16 1.391(2) . ?
C15 C20 1.392(2) . ?
C1 H1 0.9800 . ?
C9 H9 0.9300 . ?
C9 C8 1.383(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C30 C35 1.511(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.504(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.508(3) . ?
C26 H26 0.9800 . ?
C26 C27 1.523(3) . ?
C26 C28 1.526(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.497(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.513(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.520(3) . ?
C23 C25 1.534(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.495(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.497(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.396(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C7 H7 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.506(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.511(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.510(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.373(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C18 1.383(3) . ?
C18 H18 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.484(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 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 C33 110.12(5) . . ?
N1 Lu1 C29 88.33(5) . . ?
N1 Lu1 C2 77.17(5) . . ?
N1 Lu1 C32 139.02(5) . . ?
N1 Lu1 C21 28.48(5) . . ?
N1 Lu1 C31 129.26(5) . . ?
N1 Lu1 C1 90.93(5) . . ?
N1 Lu1 C30 98.30(5) . . ?
N3 Lu1 N1 133.81(5) . . ?
N3 Lu1 N2 88.66(5) . . ?
N3 Lu1 C33 116.05(5) . . ?
N3 Lu1 C29 134.13(5) . . ?
N3 Lu1 C2 80.84(5) . . ?
N3 Lu1 C32 86.57(5) . . ?
N3 Lu1 C21 109.99(5) . . ?
N3 Lu1 C31 83.67(5) . . ?
N3 Lu1 C1 90.28(5) . . ?
N3 Lu1 C30 111.14(5) . . ?
N2 Lu1 N1 56.30(5) . . ?
N2 Lu1 C33 137.62(5) . . ?
N2 Lu1 C29 107.45(5) . . ?
N2 Lu1 C2 99.54(5) . . ?
N2 Lu1 C32 134.18(5) . . ?
N2 Lu1 C21 28.29(5) . . ?
N2 Lu1 C31 102.97(5) . . ?
N2 Lu1 C1 129.24(5) . . ?
N2 Lu1 C30 88.76(5) . . ?
C33 Lu1 C2 117.23(5) . . ?
C33 Lu1 C21 131.14(5) . . ?
C29 Lu1 C33 30.79(5) . . ?
C29 Lu1 C2 134.75(5) . . ?
C29 Lu1 C21 102.44(5) . . ?
C32 Lu1 C33 30.96(5) . . ?
C32 Lu1 C29 51.20(5) . . ?
C32 Lu1 C2 124.45(5) . . ?
C32 Lu1 C21 149.21(5) . . ?
C21 Lu1 C2 84.72(5) . . ?
C31 Lu1 C33 51.27(5) . . ?
C31 Lu1 C29 51.27(5) . . ?
C31 Lu1 C2 152.26(5) . . ?
C31 Lu1 C32 31.22(5) . . ?
C31 Lu1 C21 122.35(5) . . ?
C1 Lu1 C33 86.79(5) . . ?
C1 Lu1 C29 109.13(5) . . ?
C1 Lu1 C2 30.72(5) . . ?
C1 Lu1 C32 96.35(5) . . ?
C1 Lu1 C21 108.91(5) . . ?
C1 Lu1 C31 127.32(5) . . ?
C1 Lu1 C30 137.67(5) . . ?
C30 Lu1 C33 51.22(5) . . ?
C30 Lu1 C29 31.00(5) . . ?
C30 Lu1 C2 165.74(5) . . ?
C30 Lu1 C32 51.53(5) . . ?
C30 Lu1 C21 97.74(5) . . ?
C30 Lu1 C31 31.19(5) . . ?
O2 K1 O5 141.14(4) . . ?
O2 K1 O1 60.54(3) . . ?
O2 K1 O3 117.21(4) . . ?
O2 K1 N5 60.09(4) . . ?
O2 K1 N4 120.27(4) . . ?
O5 K1 N5 119.90(4) . . ?
O5 K1 N4 59.71(3) . . ?
O6 K1 O2 100.82(4) . . ?
O6 K1 O5 60.50(3) . . ?
O6 K1 O1 125.02(4) . . ?
O6 K1 O3 136.19(4) . . ?
O6 K1 N5 60.06(3) . . ?
O6 K1 N4 119.58(4) . . ?
O1 K1 O5 100.51(3) . . ?
O1 K1 N5 119.90(4) . . ?
O1 K1 N4 60.43(4) . . ?
O3 K1 O5 96.30(4) . . ?
O3 K1 O1 93.79(4) . . ?
O3 K1 N5 120.86(4) . . ?
O3 K1 N4 59.22(4) . . ?
O4 K1 O2 95.37(4) . . ?
O4 K1 O5 119.05(4) . . ?
O4 K1 O6 96.41(4) . . ?
O4 K1 O1 133.77(4) . . ?
O4 K1 O3 60.94(4) . . ?
O4 K1 N5 60.78(4) . . ?
O4 K1 N4 119.22(4) . . ?
N5 K1 N4 179.59(4) . . ?
C43 O2 K1 119.36(9) . . ?
C42 O2 K1 115.14(9) . . ?
C42 O2 C43 110.53(13) . . ?
C53 O5 K1 111.69(9) . . ?
C52 O5 K1 114.23(9) . . ?
C52 O5 C53 109.96(12) . . ?
C54 O6 K1 116.35(9) . . ?
C55 O6 K1 122.14(9) . . ?
C55 O6 C54 111.90(12) . . ?
C40 O1 K1 115.95(9) . . ?
C40 O1 C41 111.23(13) . . ?
C41 O1 K1 112.97(10) . . ?
C46 O3 K1 116.52(10) . . ?
C46 O3 C47 111.07(15) . . ?
C47 O3 K1 113.85(10) . . ?
C49 O4 K1 119.88(10) . . ?
C49 O4 C48 110.10(14) . . ?
C48 O4 K1 112.77(10) . . ?
C21 N1 Lu1 92.11(10) . . ?
C21 N1 C23 119.65(14) . . ?
C23 N1 Lu1 146.84(12) . . ?
C11 N3 Lu1 136.68(11) . . ?
C21 N2 Lu1 94.59(10) . . ?
C21 N2 C26 121.58(14) . . ?
C26 N2 Lu1 139.11(10) . . ?
C11 C4 H4 109.3 . . ?
C5 C4 H4 109.3 . . ?
C5 C4 C11 108.96(12) . . ?
C3 C4 H4 109.3 . . ?
C3 C4 C11 109.94(13) . . ?
C3 C4 C5 110.05(13) . . ?
C29 C33 Lu1 74.07(9) . . ?
C29 C33 C32 107.73(14) . . ?
C29 C33 C38 123.95(16) . . ?
C32 C33 Lu1 73.15(9) . . ?
C32 C33 C38 127.99(16) . . ?
C38 C33 Lu1 123.63(11) . . ?
C56 N5 K1 108.40(9) . . ?
C56 N5 C50 110.93(14) . . ?
C56 N5 C44 109.74(14) . . ?
C50 N5 K1 107.59(10) . . ?
C50 N5 C44 110.60(14) . . ?
C44 N5 K1 109.52(10) . . ?
C45 N4 K1 109.92(10) . . ?
C45 N4 C51 109.80(14) . . ?
C39 N4 K1 107.07(10) . . ?
C39 N4 C45 110.34(13) . . ?
C39 N4 C51 110.11(14) . . ?
C51 N4 K1 109.56(9) . . ?
N3 C11 C4 122.43(14) . . ?
N3 C11 C12 123.78(14) . . ?
C12 C11 C4 113.68(12) . . ?
C33 C29 Lu1 75.13(9) . . ?
C33 C29 C34 125.32(17) . . ?
C30 C29 Lu1 73.31(9) . . ?
C30 C29 C33 108.21(14) . . ?
C30 C29 C34 125.95(16) . . ?
C34 C29 Lu1 124.07(11) . . ?
C10 C5 C4 119.60(14) . . ?
C6 C5 C4 120.34(15) . . ?
C6 C5 C10 120.05(15) . . ?
Lu1 C2 H2 117.7 . . ?
C3 C2 Lu1 102.98(10) . . ?
C3 C2 H2 117.7 . . ?
C3 C2 C1 122.82(15) . . ?
C1 C2 Lu1 61.91(8) . . ?
C1 C2 H2 117.7 . . ?
C33 C32 Lu1 75.89(9) . . ?
C33 C32 C37 127.42(16) . . ?
C31 C32 Lu1 74.13(9) . . ?
C31 C32 C33 108.06(14) . . ?
C31 C32 C37 124.41(16) . . ?
C37 C32 Lu1 119.00(10) . . ?
N1 C21 Lu1 59.41(8) . . ?
N1 C21 C22 122.06(15) . . ?
N2 C21 Lu1 57.12(8) . . ?
N2 C21 N1 115.12(14) . . ?
N2 C21 C22 122.79(15) . . ?
C22 C21 Lu1 167.21(12) . . ?
C32 C31 Lu1 74.66(9) . . ?
C32 C31 C36 124.74(15) . . ?
C36 C31 Lu1 120.51(10) . . ?
C30 C31 Lu1 74.32(9) . . ?
C30 C31 C32 107.89(14) . . ?
C30 C31 C36 127.21(16) . . ?
C5 C10 C1 120.60(14) . . ?
C9 C10 C5 116.96(15) . . ?
C9 C10 C1 122.26(15) . . ?
C15 C12 C11 117.29(13) . . ?
C15 C12 C13 119.02(14) . . ?
C14 C12 C11 115.17(13) . . ?
C14 C12 C15 118.53(14) . . ?
C14 C12 C13 59.97(12) . . ?
C13 C12 C11 114.40(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.09(15) . . ?
C2 C3 H3 119.5 . . ?
C16 C15 C12 122.01(15) . . ?
C16 C15 C20 117.79(15) . . ?
C20 C15 C12 120.20(15) . . ?
Lu1 C1 H1 113.8 . . ?
C2 C1 Lu1 87.37(9) . . ?
C2 C1 C10 113.28(14) . . ?
C2 C1 H1 113.8 . . ?
C10 C1 Lu1 112.00(10) . . ?
C10 C1 H1 113.8 . . ?
C10 C9 H9 118.9 . . ?
C8 C9 C10 122.15(17) . . ?
C8 C9 H9 118.9 . . ?
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 . . ?
C29 C30 Lu1 75.70(9) . . ?
C29 C30 C31 108.09(14) . . ?
C29 C30 C35 125.35(16) . . ?
C31 C30 Lu1 74.48(9) . . ?
C31 C30 C35 126.50(17) . . ?
C35 C30 Lu1 118.22(11) . . ?
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 . . ?
C12 C14 H14A 117.7 . . ?
C12 C14 H14B 117.7 . . ?
C12 C14 C13 60.48(12) . . ?
H14A C14 H14B 114.8 . . ?
C13 C14 H14A 117.7 . . ?
C13 C14 H14B 117.7 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.75(17) . . ?
C7 C6 H6 119.1 . . ?
O2 C43 H43A 110.0 . . ?
O2 C43 H43B 110.0 . . ?
O2 C43 C44 108.67(15) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
N2 C26 H26 108.8 . . ?
N2 C26 C27 109.16(14) . . ?
N2 C26 C28 111.27(14) . . ?
C27 C26 H26 108.8 . . ?
C27 C26 C28 109.84(15) . . ?
C28 C26 H26 108.8 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.37(18) . . ?
C17 C16 H16 119.3 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.50(17) . . ?
C7 C8 H8 119.8 . . ?
O5 C53 H53A 109.6 . . ?
O5 C53 H53B 109.6 . . ?
O5 C53 C54 110.09(13) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
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 . . ?
C12 C13 H13A 117.8 . . ?
C12 C13 H13B 117.8 . . ?
C14 C13 C12 59.55(11) . . ?
C14 C13 H13A 117.8 . . ?
C14 C13 H13B 117.8 . . ?
H13A C13 H13B 115.0 . . ?
O6 C54 C53 108.81(13) . . ?
O6 C54 H54A 109.9 . . ?
O6 C54 H54B 109.9 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
O6 C55 H55A 109.8 . . ?
O6 C55 H55B 109.8 . . ?
O6 C55 C56 109.29(13) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
N1 C23 H23 108.4 . . ?
N1 C23 C24 110.27(15) . . ?
N1 C23 C25 111.64(17) . . ?
C24 C23 H23 108.4 . . ?
C24 C23 C25 109.70(17) . . ?
C25 C23 H23 108.4 . . ?
O2 C42 H42A 109.8 . . ?
O2 C42 H42B 109.8 . . ?
O2 C42 C41 109.32(15) . . ?
H42A C42 H42B 108.3 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C56 C55 114.40(14) . . ?
N5 C56 H56A 108.7 . . ?
N5 C56 H56B 108.7 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
N4 C45 H45A 109.0 . . ?
N4 C45 H45B 109.0 . . ?
N4 C45 C46 112.88(14) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C15 C20 H20 119.5 . . ?
C15 C20 C19 120.94(17) . . ?
C19 C20 H20 119.5 . . ?
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 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.56(17) . . ?
C8 C7 H7 120.7 . . ?
O1 C40 H40A 109.9 . . ?
O1 C40 H40B 109.9 . . ?
O1 C40 C39 108.86(13) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
O1 C41 C42 109.29(14) . . ?
O1 C41 H41A 109.8 . . ?
O1 C41 H41B 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
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 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C50 H50A 108.7 . . ?
N5 C50 H50B 108.7 . . ?
N5 C50 C49 114.02(15) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
O5 C52 H52A 109.9 . . ?
O5 C52 H52B 109.9 . . ?
O5 C52 C51 108.86(14) . . ?
H52A C52 H52B 108.3 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C44 C43 113.85(14) . . ?
N5 C44 H44A 108.8 . . ?
N5 C44 H44B 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O4 C49 C50 109.14(14) . . ?
O4 C49 H49A 109.9 . . ?
O4 C49 H49B 109.9 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
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 . . ?
N4 C39 C40 113.40(14) . . ?
N4 C39 H39A 108.9 . . ?
N4 C39 H39B 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.12(19) . . ?
C18 C17 H17 119.9 . . ?
O3 C46 C45 109.19(14) . . ?
O3 C46 H46A 109.8 . . ?
O3 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
N4 C51 C52 113.56(14) . . ?
N4 C51 H51A 108.9 . . ?
N4 C51 H51B 108.9 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.86(18) . . ?
C18 C19 H19 120.1 . . ?
C17 C18 C19 119.90(17) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
O3 C47 H47A 109.8 . . ?
O3 C47 H47B 109.8 . . ?
O3 C47 C48 109.55(17) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O4 C48 C47 109.01(16) . . ?
O4 C48 H48A 109.9 . . ?
O4 C48 H48B 109.9 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C21 N2 -13.16(14) . . . . ?
Lu1 N1 C21 C22 165.11(14) . . . . ?
Lu1 N1 C23 C24 -6.6(3) . . . . ?
Lu1 N1 C23 C25 115.6(2) . . . . ?
Lu1 N3 C11 C4 -8.1(2) . . . . ?
Lu1 N3 C11 C12 175.75(11) . . . . ?
Lu1 N2 C21 N1 13.49(15) . . . . ?
Lu1 N2 C21 C22 -164.76(14) . . . . ?
Lu1 N2 C26 C27 -47.3(2) . . . . ?
Lu1 N2 C26 C28 74.1(2) . . . . ?
Lu1 C33 C29 C30 -66.41(11) . . . . ?
Lu1 C33 C29 C34 121.49(16) . . . . ?
Lu1 C33 C32 C31 67.75(11) . . . . ?
Lu1 C33 C32 C37 -115.91(16) . . . . ?
Lu1 C29 C30 C31 -68.05(11) . . . . ?
Lu1 C29 C30 C35 114.68(16) . . . . ?
Lu1 C2 C3 C4 61.97(16) . . . . ?
Lu1 C2 C1 C10 -112.85(13) . . . . ?
Lu1 C32 C31 C36 -116.77(15) . . . . ?
Lu1 C32 C31 C30 67.48(11) . . . . ?
Lu1 C31 C30 C29 68.87(11) . . . . ?
Lu1 C31 C30 C35 -113.90(16) . . . . ?
K1 O2 C43 C44 -48.93(16) . . . . ?
K1 O2 C42 C41 47.28(16) . . . . ?
K1 O5 C53 C54 50.14(14) . . . . ?
K1 O5 C52 C51 -58.75(15) . . . . ?
K1 O6 C54 C53 47.27(15) . . . . ?
K1 O6 C55 C56 -39.29(17) . . . . ?
K1 O1 C40 C39 -53.93(16) . . . . ?
K1 O1 C41 C42 50.35(16) . . . . ?
K1 O3 C46 C45 -57.26(16) . . . . ?
K1 O3 C47 C48 43.97(19) . . . . ?
K1 O4 C49 C50 -44.57(18) . . . . ?
K1 O4 C48 C47 54.56(19) . . . . ?
K1 N5 C56 C55 -47.81(16) . . . . ?
K1 N5 C50 C49 -47.29(17) . . . . ?
K1 N5 C44 C43 -43.38(17) . . . . ?
K1 N4 C45 C46 -39.05(17) . . . . ?
K1 N4 C39 C40 -45.39(15) . . . . ?
K1 N4 C51 C52 -38.84(17) . . . . ?
O2 C43 C44 N5 62.32(19) . . . . ?
O2 C42 C41 O1 -65.91(18) . . . . ?
O5 C53 C54 O6 -65.85(17) . . . . ?
O5 C52 C51 N4 67.28(19) . . . . ?
O6 C55 C56 N5 59.34(19) . . . . ?
O1 C40 C39 N4 69.29(18) . . . . ?
O3 C47 C48 O4 -66.7(2) . . . . ?
N3 C11 C12 C15 -134.05(16) . . . . ?
N3 C11 C12 C14 12.7(2) . . . . ?
N3 C11 C12 C13 79.50(19) . . . . ?
C4 C11 C12 C15 49.51(18) . . . . ?
C4 C11 C12 C14 -163.74(14) . . . . ?
C4 C11 C12 C13 -96.95(16) . . . . ?
C4 C5 C10 C1 4.5(2) . . . . ?
C4 C5 C10 C9 179.68(14) . . . . ?
C4 C5 C6 C7 178.88(15) . . . . ?
C33 C29 C30 Lu1 67.63(11) . . . . ?
C33 C29 C30 C31 -0.43(18) . . . . ?
C33 C29 C30 C35 -177.70(15) . . . . ?
C33 C32 C31 Lu1 -68.94(11) . . . . ?
C33 C32 C31 C36 174.29(14) . . . . ?
C33 C32 C31 C30 -1.46(17) . . . . ?
N5 C50 C49 O4 63.1(2) . . . . ?
N4 C45 C46 O3 65.20(19) . . . . ?
C11 C4 C5 C10 90.14(17) . . . . ?
C11 C4 C5 C6 -88.86(17) . . . . ?
C11 C4 C3 C2 -89.92(18) . . . . ?
C11 C12 C15 C16 -104.98(18) . . . . ?
C11 C12 C15 C20 75.16(19) . . . . ?
C11 C12 C14 C13 104.81(16) . . . . ?
C11 C12 C13 C14 -106.10(15) . . . . ?
C29 C33 C32 Lu1 -66.56(11) . . . . ?
C29 C33 C32 C31 1.20(17) . . . . ?
C29 C33 C32 C37 177.53(15) . . . . ?
C5 C4 C11 N3 -69.25(19) . . . . ?
C5 C4 C11 C12 107.24(14) . . . . ?
C5 C4 C3 C2 30.1(2) . . . . ?
C5 C10 C1 Lu1 -73.19(16) . . . . ?
C5 C10 C1 C2 23.7(2) . . . . ?
C5 C10 C9 C8 1.8(2) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C32 C33 C29 Lu1 65.94(11) . . . . ?
C32 C33 C29 C30 -0.48(17) . . . . ?
C32 C33 C29 C34 -172.58(15) . . . . ?
C32 C31 C30 Lu1 -67.70(11) . . . . ?
C32 C31 C30 C29 1.17(18) . . . . ?
C32 C31 C30 C35 178.40(15) . . . . ?
C21 N1 C23 C24 154.93(16) . . . . ?
C21 N1 C23 C25 -82.8(2) . . . . ?
C21 N2 C26 C27 164.11(15) . . . . ?
C21 N2 C26 C28 -74.50(19) . . . . ?
C10 C5 C6 C7 -0.1(2) . . . . ?
C10 C9 C8 C7 -0.9(3) . . . . ?
C12 C15 C16 C17 -178.92(17) . . . . ?
C12 C15 C20 C19 179.90(16) . . . . ?
C3 C4 C11 N3 51.43(19) . . . . ?
C3 C4 C11 C12 -132.07(14) . . . . ?
C3 C4 C5 C10 -30.48(19) . . . . ?
C3 C4 C5 C6 150.53(15) . . . . ?
C3 C2 C1 Lu1 87.64(15) . . . . ?
C3 C2 C1 C10 -25.2(2) . . . . ?
C15 C12 C14 C13 -108.88(16) . . . . ?
C15 C12 C13 C14 108.07(16) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C20 C19 C18 -0.6(3) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C1 C10 C9 C8 176.97(15) . . . . ?
C9 C10 C1 Lu1 111.85(14) . . . . ?
C9 C10 C1 C2 -151.26(15) . . . . ?
C9 C8 C7 C6 -0.6(3) . . . . ?
C36 C31 C30 Lu1 116.68(16) . . . . ?
C36 C31 C30 C29 -174.45(15) . . . . ?
C36 C31 C30 C35 2.8(3) . . . . ?
C37 C32 C31 Lu1 114.59(15) . . . . ?
C37 C32 C31 C36 -2.2(2) . . . . ?
C37 C32 C31 C30 -177.93(14) . . . . ?
C14 C12 C15 C16 109.41(19) . . . . ?
C14 C12 C15 C20 -70.5(2) . . . . ?
C6 C5 C10 C1 -176.53(15) . . . . ?
C6 C5 C10 C9 -1.3(2) . . . . ?
C43 O2 C42 C41 -173.77(14) . . . . ?
C26 N2 C21 Lu1 159.99(16) . . . . ?
C26 N2 C21 N1 173.49(14) . . . . ?
C26 N2 C21 C22 -4.8(2) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C53 O5 C52 C51 174.76(13) . . . . ?
C13 C12 C15 C16 39.9(2) . . . . ?
C13 C12 C15 C20 -139.98(16) . . . . ?
C54 O6 C55 C56 175.86(14) . . . . ?
C55 O6 C54 C53 -165.69(13) . . . . ?
C23 N1 C21 Lu1 -170.03(17) . . . . ?
C23 N1 C21 N2 176.81(15) . . . . ?
C23 N1 C21 C22 -4.9(2) . . . . ?
C42 O2 C43 C44 174.10(14) . . . . ?
C56 N5 C50 C49 -165.70(15) . . . . ?
C56 N5 C44 C43 75.51(19) . . . . ?
C45 N4 C39 C40 74.21(18) . . . . ?
C45 N4 C51 C52 -159.65(15) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
C20 C19 C18 C17 0.3(3) . . . . ?
C40 O1 C41 C42 -177.22(14) . . . . ?
C41 O1 C40 C39 175.17(14) . . . . ?
C38 C33 C29 Lu1 -120.15(15) . . . . ?
C38 C33 C29 C30 173.44(15) . . . . ?
C38 C33 C29 C34 1.3(3) . . . . ?
C38 C33 C32 Lu1 119.85(16) . . . . ?
C38 C33 C32 C31 -172.40(15) . . . . ?
C38 C33 C32 C37 3.9(3) . . . . ?
C50 N5 C56 C55 70.11(18) . . . . ?
C50 N5 C44 C43 -161.78(15) . . . . ?
C52 O5 C53 C54 178.04(13) . . . . ?
C34 C29 C30 Lu1 -120.33(16) . . . . ?
C34 C29 C30 C31 171.61(16) . . . . ?
C34 C29 C30 C35 -5.7(3) . . . . ?
C44 N5 C56 C55 -167.38(14) . . . . ?
C44 N5 C50 C49 72.29(19) . . . . ?
C49 O4 C48 C47 -168.65(16) . . . . ?
C39 N4 C45 C46 -156.91(15) . . . . ?
C39 N4 C51 C52 78.67(18) . . . . ?
C46 O3 C47 C48 177.87(16) . . . . ?
C51 N4 C45 C46 81.55(18) . . . . ?
C51 N4 C39 C40 -164.43(14) . . . . ?
C47 O3 C46 C45 170.17(15) . . . . ?
C48 O4 C49 C50 -177.84(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.450
_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_exp_7138
_database_code_depnum_ccdc_archive 'CCDC 2163503'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_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         '2(C32 H44 N4 Sc), 2(C18 H36 K N2 O6), C4 H8 O'
_chemical_formula_sum            'C104 H168 K2 N12 O13 Sc2'
_chemical_formula_weight         1962.61
_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                   10.0236(2)
_cell_length_b                   20.0100(3)
_cell_length_c                   28.1102(5)
_cell_angle_alpha                89.1040(10)
_cell_angle_beta                 81.5760(10)
_cell_angle_gamma                86.1240(10)
_cell_volume                     5564.45(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28929
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.1160
_cell_measurement_theta_min      2.3630
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23131
_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 blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -3.00   0.50    4.49    --   -9.50 -77.00 -30.00   90
  2  ω    -59.00  -7.00   0.50    4.49    --   -9.50 -57.00  90.00  104
  3  ω    -90.00 -65.00   0.50    4.49    --   -9.50 -77.00 -30.00   50
  4  ω    -84.00   9.00   0.50    4.49    --   -9.50 -82.00  30.00  186
  5  ω    -32.00  39.00   0.50    4.49    --    9.60 -57.00  30.00  142
  6  ω    -16.00  82.00   0.50    4.49    --    9.60  57.00-120.00  196
  7  ω     14.00  94.00   0.50    4.49    --    9.60  57.00 -60.00  160
  8  ω    -49.00  96.00   0.50    4.49    --    9.60  19.00-120.00  290
;
_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      -0.0055382000
_diffrn_orient_matrix_UB_12      0.0325023000
_diffrn_orient_matrix_UB_13      0.0101101000
_diffrn_orient_matrix_UB_21      -0.0001435000
_diffrn_orient_matrix_UB_22      -0.0143494000
_diffrn_orient_matrix_UB_23      0.0232392000
_diffrn_orient_matrix_UB_31      0.0714768000
_diffrn_orient_matrix_UB_32      0.0001368000
_diffrn_orient_matrix_UB_33      -0.0029003000
_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                19035
_reflns_number_total             25412
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         25412
_refine_ls_number_restraints     2710
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.5594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1174
_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
 C13-O104 = C103-O104 = C102-C103 = C102-C101 = C13-C101
 1.54 with sigma of 0.01
 C103-C101
 2.5 with sigma of 0.02
 C101-O104
 2.5 with sigma of 0.02
 C102-C13
 2.5 with sigma of 0.02
 O104-C102
 2.5 with sigma of 0.02
 C13-C103
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C89, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C13 \\sim O104 \\sim C103 \\sim C102 \\sim C101: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 3A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3A
C89 \\sim C90: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C90) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
5.a Ternary CH refined with riding coordinates:
 C70(H70), C20(H20), C17(H17), C67(H67)
5.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C46(H46A,H46B), C38(H38A,H38B), C48(H48A,H48B), C36(H36A,
 H36B), C37(H37A,H37B), C45(H45A,H45B), C39(H39A,H39B), C49(H49A,H49B),
 C35(H35A,H35B), C43(H43A,H43B), C44(H44A,H44B), C41(H41A,H41B), C42(H42A,H42B),
  C40(H40A,H40B), C34(H34A,H34B), C33(H33A,H33B), C92(H92A,H92B), C89(H89A,
 H89B), C97(H97A,H97B), C90(H90A,H90B), C91(H91A,H91B), C88(H88A,H88B),
 C84(H84A,H84B), C83(H83A,H83B), C94(H94A,H94B), C85(H85A,H85B), C95(H95A,H95B),
  C86(H86A,H86B), C98(H98A,H98B), C93(H93A,H93B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C103(H10E,H10F), C13(H13A,H13B), C102(H10G,H10H)
5.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C8(H8A), C4(H4), C60(H60), C63(H63), C58(H58), C5(H5), C54(H54),
 C14(H14), C57(H57), C62(H62), C61(H61), C7(H7A), C6(H6), C12(H12), C104(H104),
 C10(H10), C55(H55), C56(H56), C11(H11)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C28(H28A,H28B,H28C), C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C68(H68A,
 H68B,H68C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C),
 C71(H71A,H71B,H71C), C66(H66A,H66B,H66C), C82(H82A,H82B,H82C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C18(H18A,H18B,H18C), C69(H69A,H69B,H69C), C32(H32A,
 H32B,H32C), C72(H72A,H72B,H72C)
;
_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 0.80015(3) 0.15499(2) 0.88997(2) 0.02533(7) Uani 1 1 d . U . . .
Sc1 Sc 0.60174(3) 0.66151(2) 0.60525(2) 0.02459(7) Uani 1 1 d . U . . .
K1 K 0.66957(3) 1.13444(2) 0.63233(2) 0.03308(8) Uani 1 1 d . U . . .
K2 K 0.87787(3) 0.65125(2) 0.84782(2) 0.03329(8) Uani 1 1 d . U . . .
O5 O 0.94875(11) 1.11047(6) 0.64167(4) 0.0415(3) Uani 1 1 d . U . . .
O6 O 0.74775(11) 1.11157(6) 0.72187(4) 0.0395(3) Uani 1 1 d . U . . .
O2 O 0.50186(11) 1.02578(6) 0.63259(4) 0.0400(3) Uani 1 1 d . U . . .
O3 O 0.67823(12) 1.25855(6) 0.58392(4) 0.0462(3) Uani 1 1 d . U . . .
O4 O 0.45350(12) 1.23216(6) 0.65369(4) 0.0436(3) Uani 1 1 d . U . . .
N7 N 0.88210(14) 0.19881(6) 0.82354(5) 0.0295(3) Uani 1 1 d . U . . .
O9 O 1.02223(13) 0.68095(7) 0.75808(4) 0.0519(3) Uani 1 1 d . U . . .
O1 O 0.66761(13) 1.05551(6) 0.54549(4) 0.0513(3) Uani 1 1 d . U . . .
N10 N 0.66854(12) 0.06951(6) 0.91127(5) 0.0321(3) Uani 1 1 d . U . . .
N8 N 0.64103(15) 0.21162(7) 0.86441(5) 0.0321(3) Uani 1 1 d . U . . .
N3 N 0.72272(12) 0.56192(6) 0.60243(4) 0.0315(3) Uani 1 1 d . U . . .
N4 N 0.51171(12) 0.56833(6) 0.64224(4) 0.0314(3) Uani 1 1 d . U . . .
N2 N 0.52588(14) 0.72346(6) 0.66471(5) 0.0327(3) Uani 1 1 d . U . . .
N1 N 0.76346(13) 0.71918(6) 0.61786(5) 0.0324(3) Uani 1 1 d . U . . .
O8 O 0.67590(14) 0.72643(6) 0.91198(5) 0.0555(3) Uani 1 1 d . U . . .
O11 O 0.90307(15) 0.51238(6) 0.83519(5) 0.0569(3) Uani 1 1 d . U . . .
N6 N 0.46028(13) 1.11543(7) 0.71733(5) 0.0384(3) Uani 1 1 d . U . . .
O7 O 0.62812(13) 0.68548(8) 0.82121(5) 0.0632(4) Uani 1 1 d . U . . .
O10 O 1.06919(14) 0.74863(7) 0.84174(5) 0.0614(4) Uani 1 1 d . U . . .
N9 N 0.87778(13) 0.04715(6) 0.87335(5) 0.0348(3) Uani 1 1 d . U . . .
N5 N 0.88041(15) 1.14981(8) 0.54586(5) 0.0484(4) Uani 1 1 d . U . . .
O12 O 1.00341(18) 0.56777(7) 0.91299(5) 0.0704(4) Uani 1 1 d . U . . .
C24 C 0.46955(15) 0.64036(7) 0.53629(5) 0.0284(3) Uani 1 1 d . U . . .
C53 C 0.85861(14) 0.27888(7) 0.75705(5) 0.0274(3) Uani 1 1 d . U . . .
C51 C 0.80028(14) 0.24520(7) 0.80182(5) 0.0264(3) Uani 1 1 d . U . . .
C52 C 0.66872(14) 0.25391(7) 0.82481(5) 0.0272(3) Uani 1 1 d . U . . .
N11 N 0.80452(15) 0.59359(8) 0.75772(5) 0.0508(4) Uani 1 1 d . U . . .
C3 C 0.82101(15) 0.82971(7) 0.64458(5) 0.0287(3) Uani 1 1 d . U . . .
C59 C 0.56295(15) 0.30276(7) 0.81239(5) 0.0294(3) Uani 1 1 d . U . . .
C25 C 0.40740(14) 0.69802(7) 0.56062(5) 0.0288(3) Uani 1 1 d . U . . .
C2 C 0.60388(15) 0.77457(7) 0.67537(5) 0.0295(3) Uani 1 1 d . U . . .
C64 C 0.42569(15) 0.29010(8) 0.82381(6) 0.0359(3) Uani 1 1 d . U . . .
H64 H 0.402763 0.250026 0.839053 0.043 Uiso 1 1 calc R U . . .
C1 C 0.73026(15) 0.77450(7) 0.64768(5) 0.0289(3) Uani 1 1 d . U . . .
C70 C 0.53401(16) 0.05229(8) 0.93304(6) 0.0370(4) Uani 1 1 d . U . . .
H70 H 0.544105 0.020038 0.959071 0.044 Uiso 1 1 calc R U . . .
C8 C 0.77262(17) 0.89705(8) 0.64799(6) 0.0367(4) Uani 1 1 d . U . . .
H8A H 0.679822 0.907461 0.653200 0.044 Uiso 1 1 calc R U . . .
C4 C 0.96221(16) 0.81731(8) 0.63493(6) 0.0352(3) Uani 1 1 d . U . . .
H4 H 0.998575 0.773405 0.630976 0.042 Uiso 1 1 calc R U . . .
C60 C 0.58973(16) 0.36544(8) 0.79119(6) 0.0372(4) Uani 1 1 d . U . . .
H60 H 0.678811 0.377042 0.784221 0.045 Uiso 1 1 calc R U . . .
C65 C 0.76849(16) 0.02376(7) 0.89874(5) 0.0327(3) Uani 1 1 d . U . . .
C9 C 0.55105(16) 0.82115(7) 0.71462(5) 0.0335(3) Uani 1 1 d . U . . .
C15 C 0.62684(16) 0.53169(7) 0.63104(5) 0.0315(3) Uani 1 1 d . U . . .
C63 C 0.32365(17) 0.33530(10) 0.81311(7) 0.0464(4) Uani 1 1 d . U . . .
H63 H 0.233974 0.324964 0.820924 0.056 Uiso 1 1 calc R U . . .
C23 C 0.59881(16) 0.65538(8) 0.51363(5) 0.0336(3) Uani 1 1 d . U . . .
C26 C 0.49888(16) 0.74940(7) 0.55282(6) 0.0349(3) Uani 1 1 d . U . . .
C58 C 0.79626(16) 0.28333(8) 0.71567(5) 0.0332(3) Uani 1 1 d . U . . .
H58 H 0.712666 0.265567 0.716241 0.040 Uiso 1 1 calc R U . . .
C5 C 1.04831(17) 0.86918(9) 0.63119(6) 0.0436(4) Uani 1 1 d . U . . .
H5 H 1.141292 0.859451 0.625485 0.052 Uiso 1 1 calc R U . . .
C54 C 0.98559(16) 0.30520(8) 0.75388(6) 0.0365(4) Uani 1 1 d . U . . .
H54 H 1.031894 0.301684 0.780256 0.044 Uiso 1 1 calc R U . . .
C14 C 0.41363(18) 0.84211(8) 0.72239(7) 0.0438(4) Uani 1 1 d . U . . .
H14 H 0.357248 0.827527 0.701751 0.053 Uiso 1 1 calc R U . . .
C74 C 0.81902(17) 0.15990(8) 0.98086(5) 0.0368(4) Uani 1 1 d . U . . .
N12 N 0.95167(19) 0.70870(9) 0.93864(6) 0.0616(4) Uani 1 1 d . U . . .
C20 C 0.85910(16) 0.52962(8) 0.59071(6) 0.0386(4) Uani 1 1 d . U . . .
H20 H 0.884997 0.509231 0.620230 0.046 Uiso 1 1 calc R U . . .
C57 C 0.85524(18) 0.31339(9) 0.67392(6) 0.0427(4) Uani 1 1 d . U . . .
H57 H 0.811578 0.315327 0.646881 0.051 Uiso 1 1 calc R U . . .
C17 C 0.39994(17) 0.54160(9) 0.67494(6) 0.0406(4) Uani 1 1 d . U . . .
H17 H 0.439025 0.512039 0.698142 0.049 Uiso 1 1 calc R U . . .
C75 C 0.95238(17) 0.14627(8) 0.95754(6) 0.0373(4) Uani 1 1 d . U . . .
C62 C 0.35353(18) 0.39558(10) 0.79097(7) 0.0504(5) Uani 1 1 d . U . . .
H62 H 0.284980 0.425698 0.783311 0.060 Uiso 1 1 calc R U . . .
C27 C 0.61650(16) 0.72293(8) 0.52381(6) 0.0379(4) Uani 1 1 d . U . . .
C61 C 0.48730(19) 0.41029(9) 0.78041(6) 0.0472(4) Uani 1 1 d . U . . .
H61 H 0.508778 0.450982 0.765830 0.057 Uiso 1 1 calc R U . . .
C73 C 0.77294(17) 0.22469(8) 0.96665(6) 0.0384(4) Uani 1 1 d . U . . .
C67 C 0.99744(17) 0.00334(9) 0.85629(7) 0.0460(4) Uani 1 1 d . U . . .
H67 H 1.025577 -0.021422 0.883898 0.055 Uiso 1 1 calc R U . . .
C77 C 0.87857(18) 0.25030(8) 0.93384(6) 0.0381(4) Uani 1 1 d . U . . .
C7 C 0.85927(19) 0.94849(8) 0.64383(7) 0.0451(4) Uani 1 1 d . U . . .
H7A H 0.823987 0.992692 0.646430 0.054 Uiso 1 1 calc R U . . .
C6 C 0.99804(19) 0.93480(9) 0.63581(7) 0.0468(4) Uani 1 1 d . U . . .
H6 H 1.056190 0.969382 0.633592 0.056 Uiso 1 1 calc R U . . .
C21 C 0.95681(17) 0.58260(10) 0.57402(7) 0.0490(5) Uani 1 1 d . U . . .
H21A H 0.931666 0.604286 0.545641 0.073 Uiso 1 1 calc R U . . .
H21B H 1.046679 0.561965 0.566905 0.073 Uiso 1 1 calc R U . . .
H21C H 0.954011 0.615146 0.598945 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4403(2) 0.90634(9) 0.79143(7) 0.0593(5) Uani 1 1 d . U . . .
H12 H 0.403830 0.934106 0.816942 0.071 Uiso 1 1 calc R U . . .
C76 C 0.98958(17) 0.20236(9) 0.92847(6) 0.0380(4) Uani 1 1 d . U . . .
C104 C 0.3594(2) 0.88415(9) 0.76014(8) 0.0574(5) Uani 1 1 d . U . . .
H104 H 0.267752 0.897436 0.764357 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6311(2) 0.84445(9) 0.74693(6) 0.0455(4) Uani 1 1 d . U . . .
H10 H 0.722820 0.831308 0.743222 0.055 Uiso 1 1 calc R U . . .
C55 C 1.04368(18) 0.33631(9) 0.71239(7) 0.0475(4) Uani 1 1 d . U . . .
H55 H 1.126975 0.354491 0.711548 0.057 Uiso 1 1 calc R U . . .
C56 C 0.97911(19) 0.34059(9) 0.67229(7) 0.0491(4) Uani 1 1 d . U . . .
H56 H 1.018381 0.361529 0.644448 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8692(2) 0.47464(9) 0.55300(7) 0.0514(5) Uani 1 1 d . U . . .
H22A H 0.807373 0.441217 0.564158 0.077 Uiso 1 1 calc R U . . .
H22B H 0.959672 0.454429 0.547745 0.077 Uiso 1 1 calc R U . . .
H22C H 0.846731 0.493725 0.523410 0.077 Uiso 1 1 calc R U . . .
C47 C 0.97688(19) 1.12294(10) 0.68900(7) 0.0488(4) Uani 1 1 d . U . . .
C50 C 0.52062(19) 1.12415(10) 0.76121(6) 0.0473(4) Uani 1 1 d . U . . .
H50A H 0.459597 1.108502 0.788482 0.057 Uiso 1 1 calc R U . . .
H50B H 0.528855 1.171589 0.765662 0.057 Uiso 1 1 calc R U . . .
C46 C 1.04156(18) 1.13934(10) 0.60558(8) 0.0541(5) Uani 1 1 d . U . . .
H46A H 1.133097 1.123194 0.609045 0.065 Uiso 1 1 calc R U . . .
H46B H 1.034465 1.187688 0.608835 0.065 Uiso 1 1 calc R U . . .
C29 C 0.40619(19) 0.57520(8) 0.53108(6) 0.0435(4) Uani 1 1 d . U . . .
H29A H 0.455884 0.539682 0.545569 0.065 Uiso 1 1 calc R U . . .
H29B H 0.408068 0.565885 0.497581 0.065 Uiso 1 1 calc R U . . .
H29C H 0.314263 0.578511 0.546769 0.065 Uiso 1 1 calc R U . . .
C30 C 0.26755(16) 0.70578(9) 0.58835(6) 0.0417(4) Uani 1 1 d . U . . .
H30A H 0.231350 0.662587 0.593265 0.063 Uiso 1 1 calc R U . . .
H30B H 0.210770 0.733950 0.570607 0.063 Uiso 1 1 calc R U . . .
H30C H 0.271037 0.725761 0.618937 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4156(2) 1.04736(9) 0.71529(7) 0.0490(4) Uani 1 1 d . U . . .
H38A H 0.335767 1.043333 0.738958 0.059 Uiso 1 1 calc R U . . .
H38B H 0.485885 1.015903 0.724152 0.059 Uiso 1 1 calc R U . . .
C28 C 0.69380(19) 0.60971(11) 0.48009(6) 0.0540(5) Uani 1 1 d . U . . .
H28A H 0.785223 0.620752 0.480769 0.081 Uiso 1 1 calc R U . . .
H28B H 0.672735 0.615290 0.447973 0.081 Uiso 1 1 calc R U . . .
H28C H 0.683873 0.564040 0.490187 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5760(2) 0.88675(9) 0.78431(6) 0.0546(5) Uani 1 1 d . U . . .
H11 H 0.631611 0.902153 0.804929 0.065 Uiso 1 1 calc R U . . .
C48 C 0.88324(18) 1.08762(9) 0.72508(6) 0.0468(4) Uani 1 1 d . U . . .
H48A H 0.894088 1.039787 0.719174 0.056 Uiso 1 1 calc R U . . .
H48B H 0.903800 1.095506 0.757099 0.056 Uiso 1 1 calc R U . . .
C79 C 0.7487(2) 0.11503(10) 1.01886(6) 0.0524(5) Uani 1 1 d . U . . .
H79A H 0.748157 0.070855 1.006091 0.079 Uiso 1 1 calc R U . . .
H79B H 0.657426 0.132724 1.028386 0.079 Uiso 1 1 calc R U . . .
H79C H 0.795834 0.112992 1.046274 0.079 Uiso 1 1 calc R U . . .
C36 C 0.47668(19) 1.00505(9) 0.58701(7) 0.0486(4) Uani 1 1 d . U . . .
H36A H 0.419985 1.039240 0.573374 0.058 Uiso 1 1 calc R U . . .
H36B H 0.429496 0.964103 0.590422 0.058 Uiso 1 1 calc R U . . .
C37 C 0.38345(19) 1.02800(10) 0.66690(7) 0.0516(5) Uani 1 1 d . U . . .
H37A H 0.345914 0.984445 0.669180 0.062 Uiso 1 1 calc R U . . .
H37B H 0.316536 1.060350 0.656788 0.062 Uiso 1 1 calc R U . . .
C78 C 0.6421(2) 0.26274(10) 0.98499(7) 0.0566(5) Uani 1 1 d . U . . .
H78A H 0.584565 0.233938 1.005016 0.085 Uiso 1 1 calc R U . . .
H78B H 0.598404 0.278299 0.958312 0.085 Uiso 1 1 calc R U . . .
H78C H 0.659532 0.300384 1.003385 0.085 Uiso 1 1 calc R U . . .
C45 C 1.01073(19) 1.12069(11) 0.55714(7) 0.0573(5) Uani 1 1 d . U . . .
H45A H 1.082083 1.135054 0.532794 0.069 Uiso 1 1 calc R U . . .
H45B H 1.011210 1.072292 0.555480 0.069 Uiso 1 1 calc R U . . .
C68 C 1.11016(19) 0.04674(11) 0.83538(8) 0.0616(5) Uani 1 1 d . U . . .
H68A H 1.126108 0.077878 0.859241 0.092 Uiso 1 1 calc R U . . .
H68B H 1.084648 0.070900 0.807987 0.092 Uiso 1 1 calc R U . . .
H68C H 1.191114 0.018912 0.825679 0.092 Uiso 1 1 calc R U . . .
C39 C 0.8873(2) 1.22192(11) 0.53597(7) 0.0577(5) Uani 1 1 d . U . . .
H39A H 0.940673 1.227969 0.504706 0.069 Uiso 1 1 calc R U . . .
H39B H 0.933814 1.241417 0.559764 0.069 Uiso 1 1 calc R U . . .
C19 C 0.31675(19) 0.59795(10) 0.70266(7) 0.0540(5) Uani 1 1 d . U . . .
H19A H 0.373409 0.621602 0.720388 0.081 Uiso 1 1 calc R U . . .
H19B H 0.245328 0.579856 0.724555 0.081 Uiso 1 1 calc R U . . .
H19C H 0.278675 0.628201 0.680630 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4740(2) 0.82018(8) 0.57082(8) 0.0536(5) Uani 1 1 d . U . . .
H31A H 0.398548 0.822667 0.596218 0.080 Uiso 1 1 calc R U . . .
H31B H 0.454551 0.849410 0.544954 0.080 Uiso 1 1 calc R U . . .
H31C H 0.552929 0.833642 0.582786 0.080 Uiso 1 1 calc R U . . .
C49 C 0.6572(2) 1.08805(10) 0.76121(6) 0.0499(4) Uani 1 1 d . U . . .
H49A H 0.690504 1.096238 0.791151 0.060 Uiso 1 1 calc R U . . .
H49B H 0.650312 1.040198 0.758337 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6496(2) 0.46068(8) 0.64968(7) 0.0474(4) Uani 1 1 d . U . . .
H16A H 0.743672 0.451576 0.652030 0.071 Uiso 1 1 calc R U . . .
H16B H 0.622311 0.429519 0.627916 0.071 Uiso 1 1 calc R U . . .
H16C H 0.597136 0.456117 0.680849 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6069(2) 0.99349(9) 0.55460(7) 0.0505(4) Uani 1 1 d . U . . .
H35A H 0.666747 0.962239 0.569492 0.061 Uiso 1 1 calc R U . . .
H35B H 0.591215 0.974345 0.524575 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3889(2) 1.23417(9) 0.70205(7) 0.0528(5) Uani 1 1 d . U . . .
H43A H 0.310249 1.265694 0.705054 0.063 Uiso 1 1 calc R U . . .
H43B H 0.450363 1.248678 0.722838 0.063 Uiso 1 1 calc R U . . .
C44 C 0.34674(18) 1.16525(10) 0.71659(8) 0.0535(5) Uani 1 1 d . U . . .
H44A H 0.293746 1.167482 0.748361 0.064 Uiso 1 1 calc R U . . .
H44B H 0.289163 1.150636 0.694421 0.064 Uiso 1 1 calc R U . . .
C41 C 0.5492(2) 1.29314(10) 0.58545(7) 0.0539(5) Uani 1 1 d . U . . .
H41A H 0.494645 1.269564 0.566269 0.065 Uiso 1 1 calc R U . . .
H41B H 0.559325 1.337813 0.572105 0.065 Uiso 1 1 calc R U . . .
C71 C 0.45383(19) 0.11289(11) 0.95422(8) 0.0616(6) Uani 1 1 d . U . . .
H71A H 0.441651 0.144945 0.929199 0.092 Uiso 1 1 calc R U . . .
H71B H 0.501017 0.132310 0.977382 0.092 Uiso 1 1 calc R U . . .
H71C H 0.367162 0.100441 0.969731 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4809(2) 1.29752(9) 0.63609(7) 0.0521(5) Uani 1 1 d . U . . .
H42A H 0.538569 1.317957 0.655806 0.062 Uiso 1 1 calc R U . . .
H42B H 0.397155 1.325208 0.637687 0.062 Uiso 1 1 calc R U . . .
C66 C 0.7611(2) -0.04869(9) 0.91544(8) 0.0579(5) Uani 1 1 d . U . . .
H66A H 0.705030 -0.050497 0.946130 0.087 Uiso 1 1 calc R U . . .
H66B H 0.850335 -0.067471 0.918260 0.087 Uiso 1 1 calc R U . . .
H66C H 0.723356 -0.073853 0.892459 0.087 Uiso 1 1 calc R U . . .
C82 C 0.8743(2) 0.31766(9) 0.90943(7) 0.0552(5) Uani 1 1 d . U . . .
H82A H 0.810139 0.318671 0.887151 0.083 Uiso 1 1 calc R U . . .
H82B H 0.962194 0.325393 0.892424 0.083 Uiso 1 1 calc R U . . .
H82C H 0.847773 0.351909 0.933115 0.083 Uiso 1 1 calc R U . . .
C80 C 1.0406(2) 0.08524(10) 0.96686(7) 0.0549(5) Uani 1 1 d . U . . .
H80A H 1.120541 0.082949 0.943362 0.082 Uiso 1 1 calc R U . . .
H80B H 0.992053 0.045898 0.964726 0.082 Uiso 1 1 calc R U . . .
H80C H 1.065533 0.087838 0.998435 0.082 Uiso 1 1 calc R U . . .
C81 C 1.12524(19) 0.21198(11) 0.89910(7) 0.0541(5) Uani 1 1 d . U . . .
H81A H 1.114854 0.217381 0.865822 0.081 Uiso 1 1 calc R U . . .
H81B H 1.185514 0.173519 0.902832 0.081 Uiso 1 1 calc R U . . .
H81C H 1.161811 0.251187 0.909941 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3098(2) 0.50076(12) 0.64930(8) 0.0695(7) Uani 1 1 d . U . . .
H18A H 0.264090 0.529503 0.628327 0.104 Uiso 1 1 calc R U . . .
H18B H 0.244406 0.480739 0.672624 0.104 Uiso 1 1 calc R U . . .
H18C H 0.364089 0.466244 0.630770 0.104 Uiso 1 1 calc R U . . .
C40 C 0.7519(2) 1.25922(11) 0.53652(7) 0.0595(5) Uani 1 1 d . U . . .
H40A H 0.764108 1.305095 0.526036 0.071 Uiso 1 1 calc R U . . .
H40B H 0.701526 1.238349 0.514479 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7927(2) 1.04764(13) 0.51476(8) 0.0698(6) Uani 1 1 d . U . . .
H34A H 0.780435 1.026084 0.485178 0.084 Uiso 1 1 calc R U . . .
H34B H 0.856720 1.019647 0.530260 0.084 Uiso 1 1 calc R U . . .
C69 C 0.9726(2) -0.04708(11) 0.81890(8) 0.0699(6) Uani 1 1 d . U . . .
H69A H 0.948174 -0.023579 0.791079 0.105 Uiso 1 1 calc R U . . .
H69B H 0.900593 -0.074094 0.832285 0.105 Uiso 1 1 calc R U . . .
H69C H 1.053392 -0.075272 0.809808 0.105 Uiso 1 1 calc R U . . .
C33 C 0.8462(3) 1.11560(13) 0.50373(7) 0.0708(6) Uani 1 1 d . U . . .
H33A H 0.926332 1.110582 0.479801 0.085 Uiso 1 1 calc R U . . .
H33B H 0.778908 1.143628 0.489845 0.085 Uiso 1 1 calc R U . . .
C92 C 1.1625(2) 0.74147(14) 0.79885(9) 0.0794(7) Uani 1 1 d . U . . .
H92A H 1.218566 0.700234 0.800226 0.095 Uiso 1 1 calc R U . . .
H92B H 1.220863 0.778502 0.795651 0.095 Uiso 1 1 calc R U . . .
C89 C 0.9087(2) 0.60384(12) 0.71703(7) 0.0626(5) Uani 1 1 d . U . . .
H89A H 0.872256 0.597088 0.687483 0.075 Uiso 1 1 calc R U . . .
H89B H 0.983320 0.570672 0.718289 0.075 Uiso 1 1 calc R U . . .
C97 C 1.0064(3) 0.47985(10) 0.85844(9) 0.0711(6) Uani 1 1 d . U . . .
H97A H 1.094122 0.492797 0.843186 0.085 Uiso 1 1 calc R U . . .
H97B H 1.004379 0.431676 0.855733 0.085 Uiso 1 1 calc R U . . .
C32 C 0.7367(2) 0.76152(12) 0.50406(8) 0.0654(6) Uani 1 1 d . U . . .
H32A H 0.749052 0.795217 0.526668 0.098 Uiso 1 1 calc R U . . .
H32B H 0.721476 0.782465 0.474199 0.098 Uiso 1 1 calc R U . . .
H32C H 0.816125 0.731436 0.498746 0.098 Uiso 1 1 calc R U . . .
C90 C 0.9605(2) 0.67204(12) 0.71615(7) 0.0627(5) Uani 1 1 d . U . . .
H90A H 1.026133 0.677315 0.687572 0.075 Uiso 1 1 calc R U . . .
H90B H 0.886572 0.705670 0.715210 0.075 Uiso 1 1 calc R U . . .
C72 C 0.4599(2) 0.02019(15) 0.89726(9) 0.0799(8) Uani 1 1 d . U . . .
H72A H 0.511591 -0.019254 0.884357 0.120 Uiso 1 1 calc R U . . .
H72B H 0.447728 0.051261 0.871644 0.120 Uiso 1 1 calc R U . . .
H72C H 0.373221 0.008137 0.913041 0.120 Uiso 1 1 calc R U . . .
C91 C 1.0898(3) 0.74022(13) 0.75675(9) 0.0763(7) Uani 1 1 d . U . . .
H91A H 1.025229 0.778686 0.757444 0.092 Uiso 1 1 calc R U . . .
H91B H 1.153371 0.742257 0.727306 0.092 Uiso 1 1 calc R U . . .
C88 C 0.8272(3) 0.72839(14) 0.97015(8) 0.0805(7) Uani 1 1 d . U . . .
H88A H 0.848723 0.755216 0.996107 0.097 Uiso 1 1 calc R U . . .
H88B H 0.787686 0.688440 0.984300 0.097 Uiso 1 1 calc R U . . .
C96 C 0.9049(3) 0.48753(12) 0.78807(9) 0.0731(7) Uani 1 1 d . U . . .
C84 C 0.5751(2) 0.64231(15) 0.79028(9) 0.0802(7) Uani 1 1 d . U . . .
H84A H 0.493415 0.663598 0.780563 0.096 Uiso 1 1 calc R U . . .
H84B H 0.551825 0.601171 0.807266 0.096 Uiso 1 1 calc R U . . .
C87 C 0.7247(3) 0.76751(14) 0.94512(11) 0.0767(7) Uani 1 1 d . U . . .
C83 C 0.6759(2) 0.62660(15) 0.74699(8) 0.0735(7) Uani 1 1 d . U . . .
H83A H 0.636635 0.597717 0.726149 0.088 Uiso 1 1 calc R U . . .
H83B H 0.694907 0.667872 0.729513 0.088 Uiso 1 1 calc R U . . .
C94 C 1.0307(3) 0.76767(13) 0.92582(9) 0.0773(7) Uani 1 1 d . U . . .
H94A H 1.075180 0.778743 0.952802 0.093 Uiso 1 1 calc R U . . .
H94B H 0.969504 0.805564 0.919962 0.093 Uiso 1 1 calc R U . . .
C85 C 0.5279(2) 0.71889(14) 0.85472(9) 0.0774(7) Uani 1 1 d . U . . .
H85A H 0.479540 0.686342 0.875233 0.093 Uiso 1 1 calc R U . . .
H85B H 0.463589 0.744466 0.837834 0.093 Uiso 1 1 calc R U . . .
C95 C 0.7917(3) 0.52156(12) 0.76668(9) 0.0756(7) Uani 1 1 d . U . . .
H95A H 0.785368 0.500017 0.736492 0.091 Uiso 1 1 calc R U . . .
H95B H 0.708104 0.515621 0.788060 0.091 Uiso 1 1 calc R U . . .
C86 C 0.5909(2) 0.76378(12) 0.88408(9) 0.0743(6) Uani 1 1 d . U . . .
H86A H 0.643284 0.794753 0.863411 0.089 Uiso 1 1 calc R U . . .
H86B H 0.521381 0.789630 0.905053 0.089 Uiso 1 1 calc R U . . .
C98 C 0.9849(3) 0.49907(11) 0.90969(9) 0.0831(8) Uani 1 1 d . U . . .
H98A H 0.894086 0.489858 0.924260 0.100 Uiso 1 1 calc R U . . .
H98B H 1.048517 0.473219 0.926721 0.100 Uiso 1 1 calc R U . . .
C93 C 1.1344(2) 0.75675(14) 0.88250(10) 0.0841(8) Uani 1 1 d . U . . .
H93A H 1.189999 0.794817 0.877662 0.101 Uiso 1 1 calc R U . . .
H93B H 1.192554 0.717117 0.887041 0.101 Uiso 1 1 calc R U . . .
C99 C 0.9868(4) 0.58973(14) 0.96171(9) 0.1080(11) Uani 1 1 d . U . . .
H99A H 1.038965 0.559631 0.980430 0.130 Uiso 1 1 calc R U . . .
H99B H 0.892438 0.589887 0.975743 0.130 Uiso 1 1 calc R U . . .
C100 C 1.0346(4) 0.65894(14) 0.96228(10) 0.1033(10) Uani 1 1 d . U . . .
H10A H 1.033677 0.672209 0.995372 0.124 Uiso 1 1 calc R U . . .
H10B H 1.127215 0.658452 0.946299 0.124 Uiso 1 1 calc R U . . .
H96A H 1.002(3) 0.4977(13) 0.7683(10) 0.097(9) Uiso 1 1 d . . . . .
H96B H 0.904(2) 0.4408(14) 0.7884(9) 0.088(8) Uiso 1 1 d . . . . .
H1 H 0.8309(19) 0.7229(9) 0.5970(6) 0.039(5) Uiso 1 1 d . . . . .
H2 H 0.4580(18) 0.7205(9) 0.6843(6) 0.039(5) Uiso 1 1 d . . . . .
H8 H 0.5776(18) 0.2211(9) 0.8768(7) 0.034(5) Uiso 1 1 d . . . . .
H7 H 0.9541(17) 0.1938(8) 0.8079(6) 0.031(5) Uiso 1 1 d . . . . .
O104 O 0.3184(4) 0.4796(3) 0.95422(16) 0.2117(16) Uani 1 1 d D U . . .
C101 C 0.5385(6) 0.4464(3) 0.9200(2) 0.208(2) Uani 1 1 d D U . . .
H10C H 0.576287 0.425167 0.889784 0.250 Uiso 1 1 calc R U . . .
H10D H 0.599338 0.435426 0.943263 0.250 Uiso 1 1 calc R U . . .
C103 C 0.3815(6) 0.5380(3) 0.9276(3) 0.241(3) Uani 1 1 d D U . . .
H10E H 0.338401 0.548748 0.899476 0.289 Uiso 1 1 calc R U . . .
H10F H 0.370452 0.577054 0.948198 0.289 Uiso 1 1 calc R U . . .
C13 C 0.4059(6) 0.4221(3) 0.9370(3) 0.218(2) Uani 1 1 d D U . . .
H13A H 0.371130 0.400799 0.911064 0.262 Uiso 1 1 calc R U . . .
H13B H 0.411890 0.389691 0.962779 0.262 Uiso 1 1 calc R U . . .
C102 C 0.5239(6) 0.5193(3) 0.9134(3) 0.249(3) Uani 1 1 d D U . . .
H10G H 0.578261 0.541699 0.933261 0.299 Uiso 1 1 calc R U . . .
H10H H 0.551913 0.531393 0.880002 0.299 Uiso 1 1 calc R U . . .
H47A H 1.071(2) 1.1064(10) 0.6911(7) 0.060(6) Uiso 1 1 d . . . . .
H47B H 0.9711(17) 1.1722(10) 0.6940(6) 0.042(5) Uiso 1 1 d . . . . .
H87A H 0.654(3) 0.7883(14) 0.9670(11) 0.106(9) Uiso 1 1 d . . . . .
H87B H 0.762(3) 0.8071(14) 0.9292(10) 0.099(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
Sc2 N7 2.1278(13) . ?
Sc2 N10 2.2508(12) . ?
Sc2 N8 2.1000(14) . ?
Sc2 N9 2.2755(13) . ?
Sc2 C65 2.6694(15) . ?
Sc2 C74 2.5932(15) . ?
Sc2 C75 2.6018(15) . ?
Sc2 C73 2.5565(15) . ?
Sc2 C77 2.5171(15) . ?
Sc2 C76 2.5598(15) . ?
Sc1 N3 2.2580(13) . ?
Sc1 N4 2.2944(12) . ?
Sc1 N2 2.1150(13) . ?
Sc1 N1 2.1258(13) . ?
Sc1 C24 2.5587(14) . ?
Sc1 C25 2.5293(15) . ?
Sc1 C15 2.6914(15) . ?
Sc1 C23 2.5849(15) . ?
Sc1 C26 2.5390(16) . ?
Sc1 C27 2.5712(16) . ?
K1 O5 2.8566(12) . ?
K1 O6 2.7664(11) . ?
K1 O2 2.8362(11) . ?
K1 O3 2.8134(12) . ?
K1 O4 2.8209(12) . ?
K1 O1 2.9313(12) . ?
K1 N6 2.9776(14) . ?
K1 N5 3.0046(15) . ?
K2 O9 2.7948(12) . ?
K2 O8 2.8665(13) . ?
K2 O11 2.7967(13) . ?
K2 O7 2.7562(13) . ?
K2 O10 2.8111(13) . ?
K2 O12 2.8330(14) . ?
K2 N11 3.0063(14) . ?
K2 N12 3.0243(15) . ?
O5 C47 1.429(2) . ?
O5 C46 1.416(2) . ?
O6 C48 1.424(2) . ?
O6 C49 1.420(2) . ?
O2 C36 1.415(2) . ?
O2 C37 1.414(2) . ?
O3 C41 1.421(2) . ?
O3 C40 1.426(2) . ?
O4 C43 1.418(2) . ?
O4 C42 1.421(2) . ?
N7 C51 1.3905(19) . ?
N7 H7 0.790(17) . ?
O9 C90 1.428(2) . ?
O9 C91 1.402(3) . ?
O1 C35 1.422(2) . ?
O1 C34 1.416(2) . ?
N10 C70 1.4581(19) . ?
N10 C65 1.322(2) . ?
N8 C52 1.3944(19) . ?
N8 H8 0.695(18) . ?
N3 C15 1.3315(19) . ?
N3 C20 1.466(2) . ?
N4 C15 1.325(2) . ?
N4 C17 1.466(2) . ?
N2 C2 1.3904(18) . ?
N2 H2 0.814(18) . ?
N1 C1 1.3915(19) . ?
N1 H1 0.833(18) . ?
O8 C87 1.413(3) . ?
O8 C86 1.411(3) . ?
O11 C97 1.420(3) . ?
O11 C96 1.419(3) . ?
N6 C50 1.469(2) . ?
N6 C38 1.467(2) . ?
N6 C44 1.464(2) . ?
O7 C84 1.416(3) . ?
O7 C85 1.412(3) . ?
O10 C92 1.416(3) . ?
O10 C93 1.416(3) . ?
N9 C65 1.326(2) . ?
N9 C67 1.463(2) . ?
N5 C45 1.469(3) . ?
N5 C39 1.470(3) . ?
N5 C33 1.471(3) . ?
O12 C98 1.406(3) . ?
O12 C99 1.428(3) . ?
C24 C25 1.410(2) . ?
C24 C23 1.407(2) . ?
C24 C29 1.507(2) . ?
C53 C51 1.480(2) . ?
C53 C58 1.398(2) . ?
C53 C54 1.400(2) . ?
C51 C52 1.382(2) . ?
C52 C59 1.469(2) . ?
N11 C89 1.454(3) . ?
N11 C83 1.477(3) . ?
N11 C95 1.470(3) . ?
C3 C1 1.471(2) . ?
C3 C8 1.401(2) . ?
C3 C4 1.407(2) . ?
C59 C64 1.405(2) . ?
C59 C60 1.406(2) . ?
C25 C26 1.417(2) . ?
C25 C30 1.500(2) . ?
C2 C1 1.386(2) . ?
C2 C9 1.470(2) . ?
C64 H64 0.9300 . ?
C64 C63 1.382(2) . ?
C70 H70 0.9800 . ?
C70 C71 1.490(3) . ?
C70 C72 1.510(3) . ?
C8 H8A 0.9300 . ?
C8 C7 1.384(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(2) . ?
C65 C66 1.520(2) . ?
C9 C14 1.399(2) . ?
C9 C10 1.402(2) . ?
C15 C16 1.521(2) . ?
C63 H63 0.9300 . ?
C63 C62 1.379(3) . ?
C23 C27 1.414(2) . ?
C23 C28 1.509(2) . ?
C26 C27 1.408(2) . ?
C26 C31 1.504(2) . ?
C58 H58 0.9300 . ?
C58 C57 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(2) . ?
C14 H14 0.9300 . ?
C14 C104 1.388(2) . ?
C74 C75 1.411(2) . ?
C74 C73 1.418(2) . ?
C74 C79 1.510(2) . ?
N12 C88 1.455(3) . ?
N12 C94 1.476(3) . ?
N12 C100 1.467(3) . ?
C20 H20 0.9800 . ?
C20 C21 1.514(2) . ?
C20 C22 1.528(2) . ?
C57 H57 0.9300 . ?
C57 C56 1.383(3) . ?
C17 H17 0.9800 . ?
C17 C19 1.511(3) . ?
C17 C18 1.520(3) . ?
C75 C76 1.416(2) . ?
C75 C80 1.501(3) . ?
C62 H62 0.9300 . ?
C62 C61 1.381(3) . ?
C27 C32 1.507(2) . ?
C61 H61 0.9300 . ?
C73 C77 1.417(2) . ?
C73 C78 1.498(3) . ?
C67 H67 0.9800 . ?
C67 C68 1.516(3) . ?
C67 C69 1.526(3) . ?
C77 C76 1.411(3) . ?
C77 C82 1.504(2) . ?
C7 H7A 0.9300 . ?
C7 C6 1.385(3) . ?
C6 H6 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C104 1.378(3) . ?
C12 C11 1.376(3) . ?
C76 C81 1.506(2) . ?
C104 H104 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.386(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.378(3) . ?
C56 H56 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C47 C48 1.482(3) . ?
C47 H47A 0.99(2) . ?
C47 H47B 0.995(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.504(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.498(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.505(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C11 H11 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.485(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.503(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.502(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.488(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.506(3) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C91 1.479(4) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.491(3) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.478(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C87 1.500(4) . ?
C96 C95 1.482(4) . ?
C96 H96A 1.08(3) . ?
C96 H96B 0.93(3) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C83 1.487(3) . ?
C87 H87A 0.94(3) . ?
C87 H87B 0.97(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C93 1.489(3) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.462(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.496(4) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
O104 C103 1.502(6) . ?
O104 C13 1.444(5) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C13 1.458(6) . ?
C101 C102 1.469(6) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C103 C102 1.450(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C102 H10G 0.9700 . ?
C102 H10H 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
N7 Sc2 N10 134.95(5) . . ?
N7 Sc2 N9 97.91(5) . . ?
N7 Sc2 C65 121.78(5) . . ?
N7 Sc2 C74 139.96(5) . . ?
N7 Sc2 C75 117.11(5) . . ?
N7 Sc2 C73 119.06(5) . . ?
N7 Sc2 C77 89.33(5) . . ?
N7 Sc2 C76 88.60(5) . . ?
N10 Sc2 N9 59.00(5) . . ?
N10 Sc2 C65 29.65(5) . . ?
N10 Sc2 C74 84.72(5) . . ?
N10 Sc2 C75 100.07(5) . . ?
N10 Sc2 C73 103.19(5) . . ?
N10 Sc2 C77 135.00(5) . . ?
N10 Sc2 C76 131.87(5) . . ?
N8 Sc2 N7 73.08(5) . . ?
N8 Sc2 N10 91.85(5) . . ?
N8 Sc2 N9 129.12(5) . . ?
N8 Sc2 C65 115.10(5) . . ?
N8 Sc2 C74 118.46(6) . . ?
N8 Sc2 C75 144.16(6) . . ?
N8 Sc2 C73 91.68(6) . . ?
N8 Sc2 C77 95.37(6) . . ?
N8 Sc2 C76 125.65(6) . . ?
N9 Sc2 C65 29.77(5) . . ?
N9 Sc2 C74 100.64(5) . . ?
N9 Sc2 C75 85.21(5) . . ?
N9 Sc2 C73 132.56(5) . . ?
N9 Sc2 C77 135.18(6) . . ?
N9 Sc2 C76 103.41(5) . . ?
C74 Sc2 C65 89.51(5) . . ?
C74 Sc2 C75 31.52(5) . . ?
C75 Sc2 C65 89.48(5) . . ?
C73 Sc2 C65 118.15(5) . . ?
C73 Sc2 C74 31.95(5) . . ?
C73 Sc2 C75 52.78(6) . . ?
C73 Sc2 C76 53.31(6) . . ?
C77 Sc2 C65 140.79(5) . . ?
C77 Sc2 C74 53.06(5) . . ?
C77 Sc2 C75 52.97(5) . . ?
C77 Sc2 C73 32.42(5) . . ?
C77 Sc2 C76 32.27(6) . . ?
C76 Sc2 C65 117.97(5) . . ?
C76 Sc2 C74 52.71(5) . . ?
C76 Sc2 C75 31.83(5) . . ?
N3 Sc1 N4 58.94(5) . . ?
N3 Sc1 C24 97.30(5) . . ?
N3 Sc1 C25 128.54(5) . . ?
N3 Sc1 C15 29.59(5) . . ?
N3 Sc1 C23 89.70(5) . . ?
N3 Sc1 C26 142.71(5) . . ?
N3 Sc1 C27 113.84(5) . . ?
N4 Sc1 C24 87.40(5) . . ?
N4 Sc1 C25 97.82(5) . . ?
N4 Sc1 C15 29.46(5) . . ?
N4 Sc1 C23 109.73(5) . . ?
N4 Sc1 C26 130.06(5) . . ?
N4 Sc1 C27 139.52(5) . . ?
N2 Sc1 N3 129.98(5) . . ?
N2 Sc1 N4 92.75(5) . . ?
N2 Sc1 N1 73.71(5) . . ?
N2 Sc1 C24 123.71(5) . . ?
N2 Sc1 C25 92.72(5) . . ?
N2 Sc1 C15 111.85(5) . . ?
N2 Sc1 C23 140.27(5) . . ?
N2 Sc1 C26 87.30(5) . . ?
N2 Sc1 C27 113.72(6) . . ?
N1 Sc1 N3 95.43(5) . . ?
N1 Sc1 N4 132.78(5) . . ?
N1 Sc1 C24 137.96(5) . . ?
N1 Sc1 C25 127.18(5) . . ?
N1 Sc1 C15 114.96(5) . . ?
N1 Sc1 C23 108.88(5) . . ?
N1 Sc1 C26 95.02(5) . . ?
N1 Sc1 C27 85.57(5) . . ?
C24 Sc1 C15 94.60(5) . . ?
C24 Sc1 C23 31.74(5) . . ?
C24 Sc1 C27 52.69(5) . . ?
C25 Sc1 C24 32.18(5) . . ?
C25 Sc1 C15 117.43(5) . . ?
C25 Sc1 C23 53.09(5) . . ?
C25 Sc1 C26 32.47(5) . . ?
C25 Sc1 C27 53.12(5) . . ?
C23 Sc1 C15 102.85(5) . . ?
C26 Sc1 C24 53.26(5) . . ?
C26 Sc1 C15 147.59(5) . . ?
C26 Sc1 C23 53.08(5) . . ?
C26 Sc1 C27 31.98(5) . . ?
C27 Sc1 C15 133.71(5) . . ?
C27 Sc1 C23 31.84(5) . . ?
O5 K1 O1 98.42(4) . . ?
O5 K1 N6 119.47(4) . . ?
O5 K1 N5 60.53(4) . . ?
O6 K1 O5 59.56(3) . . ?
O6 K1 O2 97.85(3) . . ?
O6 K1 O3 124.26(4) . . ?
O6 K1 O4 101.59(4) . . ?
O6 K1 O1 136.19(4) . . ?
O6 K1 N6 60.48(4) . . ?
O6 K1 N5 119.73(4) . . ?
O2 K1 O5 120.29(3) . . ?
O2 K1 O1 58.73(3) . . ?
O2 K1 N6 61.33(3) . . ?
O2 K1 N5 117.24(4) . . ?
O3 K1 O5 99.84(4) . . ?
O3 K1 O2 133.27(4) . . ?
O3 K1 O4 60.40(4) . . ?
O3 K1 O1 94.89(4) . . ?
O3 K1 N6 119.96(4) . . ?
O3 K1 N5 61.31(4) . . ?
O4 K1 O5 140.69(4) . . ?
O4 K1 O2 94.88(3) . . ?
O4 K1 O1 115.81(4) . . ?
O4 K1 N6 60.47(4) . . ?
O4 K1 N5 120.61(4) . . ?
O1 K1 N6 119.27(4) . . ?
O1 K1 N5 59.43(4) . . ?
N6 K1 N5 178.48(4) . . ?
O9 K2 O8 132.69(4) . . ?
O9 K2 O11 95.24(4) . . ?
O9 K2 O10 61.01(4) . . ?
O9 K2 O12 119.51(5) . . ?
O9 K2 N11 59.58(4) . . ?
O9 K2 N12 120.57(5) . . ?
O8 K2 N11 119.68(4) . . ?
O8 K2 N12 60.38(5) . . ?
O11 K2 O8 127.14(4) . . ?
O11 K2 O10 132.45(4) . . ?
O11 K2 O12 59.88(4) . . ?
O11 K2 N11 60.82(4) . . ?
O11 K2 N12 118.96(5) . . ?
O7 K2 O9 94.68(4) . . ?
O7 K2 O8 59.90(4) . . ?
O7 K2 O11 102.41(5) . . ?
O7 K2 O10 118.96(5) . . ?
O7 K2 O12 141.31(5) . . ?
O7 K2 N11 60.33(4) . . ?
O7 K2 N12 119.77(5) . . ?
O10 K2 O8 95.15(4) . . ?
O10 K2 O12 94.77(5) . . ?
O10 K2 N11 120.11(4) . . ?
O10 K2 N12 60.07(5) . . ?
O12 K2 O8 101.47(4) . . ?
O12 K2 N11 120.20(5) . . ?
O12 K2 N12 59.59(5) . . ?
N11 K2 N12 179.77(5) . . ?
C47 O5 K1 113.14(10) . . ?
C46 O5 K1 115.92(10) . . ?
C46 O5 C47 112.34(14) . . ?
C48 O6 K1 119.40(10) . . ?
C49 O6 K1 121.57(10) . . ?
C49 O6 C48 110.93(13) . . ?
C36 O2 K1 116.00(10) . . ?
C37 O2 K1 116.72(9) . . ?
C37 O2 C36 111.77(13) . . ?
C41 O3 K1 113.29(10) . . ?
C41 O3 C40 111.03(14) . . ?
C40 O3 K1 116.95(11) . . ?
C43 O4 K1 116.12(10) . . ?
C43 O4 C42 111.10(14) . . ?
C42 O4 K1 114.90(10) . . ?
Sc2 N7 H7 131.3(12) . . ?
C51 N7 Sc2 118.22(10) . . ?
C51 N7 H7 110.5(12) . . ?
C90 O9 K2 118.52(11) . . ?
C91 O9 K2 114.36(12) . . ?
C91 O9 C90 112.91(16) . . ?
C35 O1 K1 113.64(10) . . ?
C34 O1 K1 115.41(11) . . ?
C34 O1 C35 111.80(15) . . ?
C70 N10 Sc2 144.29(10) . . ?
C65 N10 Sc2 93.00(9) . . ?
C65 N10 C70 122.60(13) . . ?
Sc2 N8 H8 128.1(16) . . ?
C52 N8 Sc2 119.63(11) . . ?
C52 N8 H8 109.1(16) . . ?
C15 N3 Sc1 93.55(9) . . ?
C15 N3 C20 120.78(13) . . ?
C20 N3 Sc1 143.78(10) . . ?
C15 N4 Sc1 92.11(9) . . ?
C15 N4 C17 120.21(13) . . ?
C17 N4 Sc1 146.65(11) . . ?
Sc1 N2 H2 129.3(12) . . ?
C2 N2 Sc1 117.93(10) . . ?
C2 N2 H2 112.6(12) . . ?
Sc1 N1 H1 121.4(12) . . ?
C1 N1 Sc1 116.79(10) . . ?
C1 N1 H1 114.5(12) . . ?
C87 O8 K2 115.78(13) . . ?
C86 O8 K2 108.09(11) . . ?
C86 O8 C87 111.41(19) . . ?
C97 O11 K2 113.41(11) . . ?
C96 O11 K2 117.87(13) . . ?
C96 O11 C97 111.82(18) . . ?
C50 N6 K1 108.72(9) . . ?
C38 N6 K1 107.80(10) . . ?
C38 N6 C50 110.45(14) . . ?
C44 N6 K1 110.01(10) . . ?
C44 N6 C50 109.03(15) . . ?
C44 N6 C38 110.80(14) . . ?
C84 O7 K2 118.94(13) . . ?
C85 O7 K2 118.77(13) . . ?
C85 O7 C84 113.43(17) . . ?
C92 O10 K2 110.99(11) . . ?
C93 O10 K2 117.23(13) . . ?
C93 O10 C92 112.06(18) . . ?
C65 N9 Sc2 91.80(9) . . ?
C65 N9 C67 121.82(14) . . ?
C67 N9 Sc2 144.62(11) . . ?
C45 N5 K1 108.64(10) . . ?
C45 N5 C39 110.44(15) . . ?
C45 N5 C33 109.09(17) . . ?
C39 N5 K1 107.20(11) . . ?
C39 N5 C33 110.03(16) . . ?
C33 N5 K1 111.41(11) . . ?
C98 O12 K2 115.15(13) . . ?
C98 O12 C99 112.11(18) . . ?
C99 O12 K2 116.53(14) . . ?
C25 C24 Sc1 72.76(8) . . ?
C25 C24 C29 126.71(14) . . ?
C23 C24 Sc1 75.16(8) . . ?
C23 C24 C25 108.45(13) . . ?
C23 C24 C29 124.63(14) . . ?
C29 C24 Sc1 122.32(10) . . ?
C58 C53 C51 123.28(13) . . ?
C58 C53 C54 116.65(13) . . ?
C54 C53 C51 119.99(13) . . ?
N7 C51 C53 118.69(13) . . ?
C52 C51 N7 114.74(13) . . ?
C52 C51 C53 126.56(13) . . ?
N8 C52 C59 119.74(13) . . ?
C51 C52 N8 113.34(13) . . ?
C51 C52 C59 126.90(13) . . ?
C89 N11 K2 110.76(11) . . ?
C89 N11 C83 108.46(17) . . ?
C89 N11 C95 110.12(17) . . ?
C83 N11 K2 109.85(12) . . ?
C95 N11 K2 106.76(11) . . ?
C95 N11 C83 110.90(18) . . ?
C8 C3 C1 122.40(14) . . ?
C8 C3 C4 116.41(13) . . ?
C4 C3 C1 121.08(13) . . ?
C64 C59 C52 120.66(13) . . ?
C64 C59 C60 115.74(14) . . ?
C60 C59 C52 123.51(13) . . ?
C24 C25 Sc1 75.06(8) . . ?
C24 C25 C26 107.83(13) . . ?
C24 C25 C30 127.01(13) . . ?
C26 C25 Sc1 74.15(8) . . ?
C26 C25 C30 125.11(14) . . ?
C30 C25 Sc1 118.62(10) . . ?
N2 C2 C9 119.53(13) . . ?
C1 C2 N2 114.44(13) . . ?
C1 C2 C9 125.99(13) . . ?
C59 C64 H64 118.9 . . ?
C63 C64 C59 122.13(15) . . ?
C63 C64 H64 118.9 . . ?
N1 C1 C3 119.86(13) . . ?
C2 C1 N1 114.52(12) . . ?
C2 C1 C3 125.34(13) . . ?
N10 C70 H70 108.1 . . ?
N10 C70 C71 110.40(13) . . ?
N10 C70 C72 111.73(14) . . ?
C71 C70 H70 108.1 . . ?
C71 C70 C72 110.23(17) . . ?
C72 C70 H70 108.1 . . ?
C3 C8 H8A 119.1 . . ?
C7 C8 C3 121.73(15) . . ?
C7 C8 H8A 119.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.40(15) . . ?
C5 C4 H4 119.3 . . ?
C59 C60 H60 119.1 . . ?
C61 C60 C59 121.79(15) . . ?
C61 C60 H60 119.1 . . ?
N10 C65 Sc2 57.35(7) . . ?
N10 C65 N9 114.63(13) . . ?
N10 C65 C66 122.10(15) . . ?
N9 C65 Sc2 58.43(8) . . ?
N9 C65 C66 123.13(15) . . ?
C66 C65 Sc2 166.21(12) . . ?
C14 C9 C2 120.07(14) . . ?
C14 C9 C10 116.74(15) . . ?
C10 C9 C2 123.14(15) . . ?
N3 C15 Sc1 56.86(8) . . ?
N3 C15 C16 122.06(15) . . ?
N4 C15 Sc1 58.42(8) . . ?
N4 C15 N3 114.96(13) . . ?
N4 C15 C16 122.98(14) . . ?
C16 C15 Sc1 173.89(11) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.66(16) . . ?
C62 C63 H63 119.7 . . ?
C24 C23 Sc1 73.10(8) . . ?
C24 C23 C27 107.58(14) . . ?
C24 C23 C28 125.60(15) . . ?
C27 C23 Sc1 73.54(9) . . ?
C27 C23 C28 126.48(15) . . ?
C28 C23 Sc1 124.15(11) . . ?
C25 C26 Sc1 73.39(8) . . ?
C25 C26 C31 126.45(16) . . ?
C27 C26 Sc1 75.27(9) . . ?
C27 C26 C25 107.68(14) . . ?
C27 C26 C31 125.85(15) . . ?
C31 C26 Sc1 118.68(11) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 121.91(15) . . ?
C57 C58 H58 119.0 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.90(16) . . ?
C6 C5 H5 119.6 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.47(16) . . ?
C55 C54 H54 119.3 . . ?
C9 C14 H14 119.2 . . ?
C104 C14 C9 121.61(18) . . ?
C104 C14 H14 119.2 . . ?
C75 C74 Sc2 74.58(9) . . ?
C75 C74 C73 108.33(14) . . ?
C75 C74 C79 123.78(16) . . ?
C73 C74 Sc2 72.60(8) . . ?
C73 C74 C79 127.48(17) . . ?
C79 C74 Sc2 124.60(11) . . ?
C88 N12 K2 108.21(12) . . ?
C88 N12 C94 110.10(19) . . ?
C88 N12 C100 110.8(2) . . ?
C94 N12 K2 108.83(12) . . ?
C100 N12 K2 110.25(13) . . ?
C100 N12 C94 108.6(2) . . ?
N3 C20 H20 108.0 . . ?
N3 C20 C21 108.96(14) . . ?
N3 C20 C22 113.44(13) . . ?
C21 C20 H20 108.0 . . ?
C21 C20 C22 110.34(14) . . ?
C22 C20 H20 108.0 . . ?
C58 C57 H57 119.9 . . ?
C58 C57 C56 120.11(16) . . ?
C56 C57 H57 119.9 . . ?
N4 C17 H17 107.8 . . ?
N4 C17 C19 110.10(13) . . ?
N4 C17 C18 113.03(14) . . ?
C19 C17 H17 107.8 . . ?
C19 C17 C18 110.12(16) . . ?
C18 C17 H17 107.8 . . ?
C74 C75 Sc2 73.91(9) . . ?
C74 C75 C76 108.04(15) . . ?
C74 C75 C80 124.33(15) . . ?
C76 C75 Sc2 72.45(8) . . ?
C76 C75 C80 127.37(16) . . ?
C80 C75 Sc2 124.12(12) . . ?
C63 C62 H62 120.7 . . ?
C63 C62 C61 118.63(16) . . ?
C61 C62 H62 120.7 . . ?
C23 C27 Sc1 74.62(9) . . ?
C23 C27 C32 125.75(17) . . ?
C26 C27 Sc1 72.75(9) . . ?
C26 C27 C23 108.45(13) . . ?
C26 C27 C32 125.67(17) . . ?
C32 C27 Sc1 121.95(12) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.99(17) . . ?
C62 C61 H61 119.5 . . ?
C74 C73 Sc2 75.45(9) . . ?
C74 C73 C78 127.59(16) . . ?
C77 C73 Sc2 72.26(9) . . ?
C77 C73 C74 107.35(15) . . ?
C77 C73 C78 124.90(16) . . ?
C78 C73 Sc2 121.40(11) . . ?
N9 C67 H67 108.4 . . ?
N9 C67 C68 108.35(15) . . ?
N9 C67 C69 113.15(16) . . ?
C68 C67 H67 108.4 . . ?
C68 C67 C69 109.94(17) . . ?
C69 C67 H67 108.4 . . ?
C73 C77 Sc2 75.32(8) . . ?
C73 C77 C82 125.85(18) . . ?
C76 C77 Sc2 75.53(9) . . ?
C76 C77 C73 108.50(14) . . ?
C76 C77 C82 125.64(16) . . ?
C82 C77 Sc2 116.27(11) . . ?
C8 C7 H7A 119.7 . . ?
C8 C7 C6 120.66(16) . . ?
C6 C7 H7A 119.7 . . ?
C5 C6 C7 118.84(15) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
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 . . ?
C104 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C104 118.92(17) . . ?
C75 C76 Sc2 75.72(8) . . ?
C75 C76 C81 126.90(17) . . ?
C77 C76 Sc2 72.20(8) . . ?
C77 C76 C75 107.77(14) . . ?
C77 C76 C81 125.24(16) . . ?
C81 C76 Sc2 120.55(11) . . ?
C14 C104 H104 119.7 . . ?
C12 C104 C14 120.51(19) . . ?
C12 C104 H104 119.7 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.12(19) . . ?
C11 C10 H10 119.4 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.53(16) . . ?
C56 C55 H55 119.7 . . ?
C57 C56 H56 120.4 . . ?
C55 C56 C57 119.28(15) . . ?
C55 C56 H56 120.4 . . ?
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 . . ?
O5 C47 C48 110.08(14) . . ?
O5 C47 H47A 108.6(12) . . ?
O5 C47 H47B 108.4(10) . . ?
C48 C47 H47A 109.6(12) . . ?
C48 C47 H47B 113.0(10) . . ?
H47A C47 H47B 107.1(15) . . ?
N6 C50 H50A 108.6 . . ?
N6 C50 H50B 108.6 . . ?
N6 C50 C49 114.66(15) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
O5 C46 H46A 109.8 . . ?
O5 C46 H46B 109.8 . . ?
O5 C46 C45 109.17(14) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C38 H38A 108.7 . . ?
N6 C38 H38B 108.7 . . ?
N6 C38 C37 114.41(15) . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
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 . . ?
C12 C11 C10 121.08(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O6 C48 C47 109.31(15) . . ?
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 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O2 C36 H36A 109.8 . . ?
O2 C36 H36B 109.8 . . ?
O2 C36 C35 109.47(14) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
O2 C37 C38 110.11(14) . . ?
O2 C37 H37A 109.6 . . ?
O2 C37 H37B 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C45 C46 114.23(16) . . ?
N5 C45 H45A 108.7 . . ?
N5 C45 H45B 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C39 H39A 108.7 . . ?
N5 C39 H39B 108.7 . . ?
N5 C39 C40 114.12(16) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
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 . . ?
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 . . ?
O6 C49 C50 108.93(14) . . ?
O6 C49 H49A 109.9 . . ?
O6 C49 H49B 109.9 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 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 . . ?
O1 C35 C36 109.18(15) . . ?
O1 C35 H35A 109.8 . . ?
O1 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O4 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
O4 C43 C44 108.65(15) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
N6 C44 C43 113.74(14) . . ?
N6 C44 H44A 108.8 . . ?
N6 C44 H44B 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O3 C41 H41A 109.8 . . ?
O3 C41 H41B 109.8 . . ?
O3 C41 C42 109.59(15) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O4 C42 C41 109.36(15) . . ?
O4 C42 H42A 109.8 . . ?
O4 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
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 . . ?
O3 C40 C39 109.79(15) . . ?
O3 C40 H40A 109.7 . . ?
O3 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
O1 C34 H34A 109.9 . . ?
O1 C34 H34B 109.9 . . ?
O1 C34 C33 108.96(19) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 C33 C34 114.05(17) . . ?
N5 C33 H33A 108.7 . . ?
N5 C33 H33B 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O10 C92 H92A 109.6 . . ?
O10 C92 H92B 109.6 . . ?
O10 C92 C91 110.2(2) . . ?
H92A C92 H92B 108.1 . . ?
C91 C92 H92A 109.6 . . ?
C91 C92 H92B 109.6 . . ?
N11 C89 H89A 109.0 . . ?
N11 C89 H89B 109.0 . . ?
N11 C89 C90 112.77(16) . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
O11 C97 H97A 109.8 . . ?
O11 C97 H97B 109.8 . . ?
O11 C97 C98 109.2(2) . . ?
H97A C97 H97B 108.3 . . ?
C98 C97 H97A 109.8 . . ?
C98 C97 H97B 109.8 . . ?
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 . . ?
O9 C90 C89 109.51(16) . . ?
O9 C90 H90A 109.8 . . ?
O9 C90 H90B 109.8 . . ?
C89 C90 H90A 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.2 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O9 C91 C92 108.95(19) . . ?
O9 C91 H91A 109.9 . . ?
O9 C91 H91B 109.9 . . ?
C92 C91 H91A 109.9 . . ?
C92 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?
N12 C88 H88A 108.8 . . ?
N12 C88 H88B 108.8 . . ?
N12 C88 C87 113.6(2) . . ?
H88A C88 H88B 107.7 . . ?
C87 C88 H88A 108.8 . . ?
C87 C88 H88B 108.8 . . ?
O11 C96 C95 109.0(2) . . ?
O11 C96 H96A 106.4(14) . . ?
O11 C96 H96B 110.9(16) . . ?
C95 C96 H96A 112.1(15) . . ?
C95 C96 H96B 113.5(16) . . ?
H96A C96 H96B 105(2) . . ?
O7 C84 H84A 109.6 . . ?
O7 C84 H84B 109.6 . . ?
O7 C84 C83 110.33(18) . . ?
H84A C84 H84B 108.1 . . ?
C83 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
O8 C87 C88 110.3(2) . . ?
O8 C87 H87A 112.3(17) . . ?
O8 C87 H87B 110.8(17) . . ?
C88 C87 H87A 112.2(18) . . ?
C88 C87 H87B 111.4(17) . . ?
H87A C87 H87B 99(2) . . ?
N11 C83 C84 114.10(18) . . ?
N11 C83 H83A 108.7 . . ?
N11 C83 H83B 108.7 . . ?
C84 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
N12 C94 H94A 109.0 . . ?
N12 C94 H94B 109.0 . . ?
N12 C94 C93 112.98(19) . . ?
H94A C94 H94B 107.8 . . ?
C93 C94 H94A 109.0 . . ?
C93 C94 H94B 109.0 . . ?
O7 C85 H85A 109.7 . . ?
O7 C85 H85B 109.7 . . ?
O7 C85 C86 109.80(18) . . ?
H85A C85 H85B 108.2 . . ?
C86 C85 H85A 109.7 . . ?
C86 C85 H85B 109.7 . . ?
N11 C95 C96 114.30(18) . . ?
N11 C95 H95A 108.7 . . ?
N11 C95 H95B 108.7 . . ?
C96 C95 H95A 108.7 . . ?
C96 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
O8 C86 C85 110.1(2) . . ?
O8 C86 H86A 109.6 . . ?
O8 C86 H86B 109.6 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
O12 C98 C97 108.95(18) . . ?
O12 C98 H98A 109.9 . . ?
O12 C98 H98B 109.9 . . ?
C97 C98 H98A 109.9 . . ?
C97 C98 H98B 109.9 . . ?
H98A C98 H98B 108.3 . . ?
O10 C93 C94 109.32(19) . . ?
O10 C93 H93A 109.8 . . ?
O10 C93 H93B 109.8 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
H93A C93 H93B 108.3 . . ?
O12 C99 H99A 110.0 . . ?
O12 C99 H99B 110.0 . . ?
O12 C99 C100 108.4(2) . . ?
H99A C99 H99B 108.4 . . ?
C100 C99 H99A 110.0 . . ?
C100 C99 H99B 110.0 . . ?
N12 C100 C99 113.1(2) . . ?
N12 C100 H10A 109.0 . . ?
N12 C100 H10B 109.0 . . ?
C99 C100 H10A 109.0 . . ?
C99 C100 H10B 109.0 . . ?
H10A C100 H10B 107.8 . . ?
C13 O104 C103 104.6(4) . . ?
H10C C101 H10D 108.3 . . ?
C13 C101 H10C 109.9 . . ?
C13 C101 H10D 109.9 . . ?
C13 C101 C102 108.8(5) . . ?
C102 C101 H10C 109.9 . . ?
C102 C101 H10D 109.9 . . ?
O104 C103 H10E 110.1 . . ?
O104 C103 H10F 110.1 . . ?
H10E C103 H10F 108.5 . . ?
C102 C103 O104 107.8(4) . . ?
C102 C103 H10E 110.1 . . ?
C102 C103 H10F 110.1 . . ?
O104 C13 C101 106.9(5) . . ?
O104 C13 H13A 110.3 . . ?
O104 C13 H13B 110.3 . . ?
C101 C13 H13A 110.3 . . ?
C101 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C101 C102 H10G 110.6 . . ?
C101 C102 H10H 110.6 . . ?
C103 C102 C101 105.6(5) . . ?
C103 C102 H10G 110.6 . . ?
C103 C102 H10H 110.6 . . ?
H10G C102 H10H 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc2 N7 C51 C53 176.56(9) . . . . ?
Sc2 N7 C51 C52 -4.63(16) . . . . ?
Sc2 N10 C70 C71 -9.1(3) . . . . ?
Sc2 N10 C70 C72 114.0(2) . . . . ?
Sc2 N10 C65 N9 -12.10(13) . . . . ?
Sc2 N10 C65 C66 163.67(14) . . . . ?
Sc2 N8 C52 C51 9.83(17) . . . . ?
Sc2 N8 C52 C59 -168.49(10) . . . . ?
Sc2 N9 C65 N10 11.96(13) . . . . ?
Sc2 N9 C65 C66 -163.77(15) . . . . ?
Sc2 N9 C67 C68 -11.8(3) . . . . ?
Sc2 N9 C67 C69 -134.02(18) . . . . ?
Sc2 C74 C75 C76 64.91(10) . . . . ?
Sc2 C74 C75 C80 -120.65(16) . . . . ?
Sc2 C74 C73 C77 -65.74(10) . . . . ?
Sc2 C74 C73 C78 118.65(16) . . . . ?
Sc2 C75 C76 C77 65.62(10) . . . . ?
Sc2 C75 C76 C81 -117.70(16) . . . . ?
Sc2 C73 C77 C76 -68.89(11) . . . . ?
Sc2 C73 C77 C82 112.04(15) . . . . ?
Sc2 C77 C76 C75 -67.98(11) . . . . ?
Sc2 C77 C76 C81 115.27(15) . . . . ?
Sc1 N3 C15 N4 6.47(13) . . . . ?
Sc1 N3 C15 C16 -172.86(13) . . . . ?
Sc1 N3 C20 C21 -0.2(2) . . . . ?
Sc1 N3 C20 C22 -123.52(16) . . . . ?
Sc1 N4 C15 N3 -6.35(13) . . . . ?
Sc1 N4 C15 C16 172.96(13) . . . . ?
Sc1 N4 C17 C19 -14.5(3) . . . . ?
Sc1 N4 C17 C18 109.1(2) . . . . ?
Sc1 N2 C2 C1 -5.83(18) . . . . ?
Sc1 N2 C2 C9 176.40(11) . . . . ?
Sc1 N1 C1 C3 -157.66(11) . . . . ?
Sc1 N1 C1 C2 16.63(17) . . . . ?
Sc1 C24 C25 C26 67.49(10) . . . . ?
Sc1 C24 C25 C30 -114.81(15) . . . . ?
Sc1 C24 C23 C27 -65.99(11) . . . . ?
Sc1 C24 C23 C28 120.27(16) . . . . ?
Sc1 C25 C26 C27 68.06(11) . . . . ?
Sc1 C25 C26 C31 -113.72(17) . . . . ?
Sc1 C23 C27 C26 -65.42(11) . . . . ?
Sc1 C23 C27 C32 118.57(17) . . . . ?
Sc1 C26 C27 C23 66.65(11) . . . . ?
Sc1 C26 C27 C32 -117.34(17) . . . . ?
K1 O5 C47 C48 50.50(17) . . . . ?
K1 O5 C46 C45 -51.16(18) . . . . ?
K1 O6 C48 C47 41.29(16) . . . . ?
K1 O6 C49 C50 -41.65(18) . . . . ?
K1 O2 C36 C35 51.48(17) . . . . ?
K1 O2 C37 C38 -45.57(18) . . . . ?
K1 O3 C41 C42 51.80(17) . . . . ?
K1 O3 C40 C39 -47.50(19) . . . . ?
K1 O4 C43 C44 -53.31(18) . . . . ?
K1 O4 C42 C41 45.36(17) . . . . ?
K1 O1 C35 C36 47.07(17) . . . . ?
K1 O1 C34 C33 -52.2(2) . . . . ?
K1 N6 C50 C49 -46.00(16) . . . . ?
K1 N6 C38 C37 -47.40(18) . . . . ?
K1 N6 C44 C43 -41.49(19) . . . . ?
K1 N5 C45 C46 -44.61(18) . . . . ?
K1 N5 C39 C40 -46.99(18) . . . . ?
K1 N5 C33 C34 -42.4(2) . . . . ?
K2 O9 C90 C89 -50.6(2) . . . . ?
K2 O9 C91 C92 46.6(2) . . . . ?
K2 O8 C87 C88 -49.3(3) . . . . ?
K2 O8 C86 C85 59.2(2) . . . . ?
K2 O11 C97 C98 53.5(2) . . . . ?
K2 O11 C96 C95 -48.1(3) . . . . ?
K2 O7 C84 C83 -51.4(3) . . . . ?
K2 O7 C85 C86 34.6(3) . . . . ?
K2 O10 C92 C91 52.7(2) . . . . ?
K2 O10 C93 C94 -53.0(2) . . . . ?
K2 O12 C98 C97 44.9(3) . . . . ?
K2 O12 C99 C100 -55.4(3) . . . . ?
K2 N11 C89 C90 -42.3(2) . . . . ?
K2 N11 C83 C84 -37.4(3) . . . . ?
K2 N11 C95 C96 -47.5(2) . . . . ?
K2 N12 C88 C87 -46.7(2) . . . . ?
K2 N12 C94 C93 -43.2(2) . . . . ?
K2 N12 C100 C99 -41.1(3) . . . . ?
O5 C47 C48 O6 -60.56(19) . . . . ?
O5 C46 C45 N5 66.6(2) . . . . ?
O2 C36 C35 O1 -66.07(19) . . . . ?
O3 C41 C42 O4 -65.6(2) . . . . ?
O4 C43 C44 N6 64.8(2) . . . . ?
N7 C51 C52 N8 -3.11(18) . . . . ?
N7 C51 C52 C59 175.07(13) . . . . ?
O1 C34 C33 N5 65.0(3) . . . . ?
N8 C52 C59 C64 -28.5(2) . . . . ?
N8 C52 C59 C60 148.05(15) . . . . ?
N2 C2 C1 N1 -6.9(2) . . . . ?
N2 C2 C1 C3 166.99(14) . . . . ?
N2 C2 C9 C14 -37.3(2) . . . . ?
N2 C2 C9 C10 140.00(16) . . . . ?
O11 C97 C98 O12 -66.1(3) . . . . ?
O11 C96 C95 N11 66.5(3) . . . . ?
N6 C50 C49 O6 59.38(19) . . . . ?
N6 C38 C37 O2 65.2(2) . . . . ?
O7 C84 C83 N11 59.5(3) . . . . ?
O7 C85 C86 O8 -64.4(3) . . . . ?
O10 C92 C91 O9 -68.3(3) . . . . ?
N5 C39 C40 O3 66.1(2) . . . . ?
O12 C99 C100 N12 65.3(4) . . . . ?
C24 C25 C26 Sc1 -68.10(10) . . . . ?
C24 C25 C26 C27 -0.04(17) . . . . ?
C24 C25 C26 C31 178.17(16) . . . . ?
C24 C23 C27 Sc1 65.69(10) . . . . ?
C24 C23 C27 C26 0.28(18) . . . . ?
C24 C23 C27 C32 -175.73(16) . . . . ?
C53 C51 C52 N8 175.59(13) . . . . ?
C53 C51 C52 C59 -6.2(2) . . . . ?
C53 C58 C57 C56 -0.4(3) . . . . ?
C53 C54 C55 C56 -1.8(3) . . . . ?
C51 C53 C58 C57 -178.04(15) . . . . ?
C51 C53 C54 C55 179.28(15) . . . . ?
C51 C52 C59 C64 153.46(15) . . . . ?
C51 C52 C59 C60 -30.0(2) . . . . ?
C52 C59 C64 C63 179.27(15) . . . . ?
C52 C59 C60 C61 -179.43(15) . . . . ?
N11 C89 C90 O9 62.4(2) . . . . ?
C3 C8 C7 C6 0.3(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C59 C64 C63 C62 -0.7(3) . . . . ?
C59 C60 C61 C62 1.2(3) . . . . ?
C25 C24 C23 Sc1 65.69(10) . . . . ?
C25 C24 C23 C27 -0.30(17) . . . . ?
C25 C24 C23 C28 -174.04(15) . . . . ?
C25 C26 C27 Sc1 -66.79(11) . . . . ?
C25 C26 C27 C23 -0.14(18) . . . . ?
C25 C26 C27 C32 175.87(16) . . . . ?
C2 C9 C14 C104 177.67(16) . . . . ?
C2 C9 C10 C11 -178.00(16) . . . . ?
C64 C59 C60 C61 -2.8(2) . . . . ?
C64 C63 C62 C61 -1.0(3) . . . . ?
C1 C3 C8 C7 -178.37(15) . . . . ?
C1 C3 C4 C5 178.95(15) . . . . ?
C1 C2 C9 C14 145.24(16) . . . . ?
C1 C2 C9 C10 -37.5(2) . . . . ?
C70 N10 C65 Sc2 -177.07(16) . . . . ?
C70 N10 C65 N9 170.83(13) . . . . ?
C70 N10 C65 C66 -13.4(2) . . . . ?
C8 C3 C1 N1 140.55(15) . . . . ?
C8 C3 C1 C2 -33.1(2) . . . . ?
C8 C3 C4 C5 2.8(2) . . . . ?
C8 C7 C6 C5 1.2(3) . . . . ?
C4 C3 C1 N1 -35.4(2) . . . . ?
C4 C3 C1 C2 150.98(15) . . . . ?
C4 C3 C8 C7 -2.3(2) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C60 C59 C64 C63 2.5(2) . . . . ?
C65 N10 C70 C71 165.90(16) . . . . ?
C65 N10 C70 C72 -71.1(2) . . . . ?
C65 N9 C67 C68 -171.54(15) . . . . ?
C65 N9 C67 C69 66.3(2) . . . . ?
C9 C2 C1 N1 170.67(15) . . . . ?
C9 C2 C1 C3 -15.4(2) . . . . ?
C9 C14 C104 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C15 N3 C20 C21 -159.46(14) . . . . ?
C15 N3 C20 C22 77.20(19) . . . . ?
C15 N4 C17 C19 149.73(15) . . . . ?
C15 N4 C17 C18 -86.7(2) . . . . ?
C63 C62 C61 C60 0.8(3) . . . . ?
C23 C24 C25 Sc1 -67.27(10) . . . . ?
C23 C24 C25 C26 0.21(17) . . . . ?
C23 C24 C25 C30 177.92(14) . . . . ?
C58 C53 C51 N7 130.60(15) . . . . ?
C58 C53 C51 C52 -48.1(2) . . . . ?
C58 C53 C54 C55 2.4(2) . . . . ?
C58 C57 C56 C55 1.1(3) . . . . ?
C54 C53 C51 N7 -46.05(19) . . . . ?
C54 C53 C51 C52 135.30(16) . . . . ?
C54 C53 C58 C57 -1.3(2) . . . . ?
C54 C55 C56 C57 0.0(3) . . . . ?
C14 C9 C10 C11 -0.7(2) . . . . ?
C74 C75 C76 Sc2 -65.88(11) . . . . ?
C74 C75 C76 C77 -0.25(17) . . . . ?
C74 C75 C76 C81 176.43(15) . . . . ?
C74 C73 C77 Sc2 67.90(10) . . . . ?
C74 C73 C77 C76 -1.00(17) . . . . ?
C74 C73 C77 C82 179.93(14) . . . . ?
N12 C88 C87 O8 67.4(3) . . . . ?
N12 C94 C93 O10 65.7(3) . . . . ?
C20 N3 C15 Sc1 167.91(15) . . . . ?
C20 N3 C15 N4 174.37(13) . . . . ?
C20 N3 C15 C16 -5.0(2) . . . . ?
C17 N4 C15 Sc1 -171.38(15) . . . . ?
C17 N4 C15 N3 -177.74(13) . . . . ?
C17 N4 C15 C16 1.6(2) . . . . ?
C75 C74 C73 Sc2 66.58(11) . . . . ?
C75 C74 C73 C77 0.84(17) . . . . ?
C75 C74 C73 C78 -174.77(16) . . . . ?
C73 C74 C75 Sc2 -65.28(10) . . . . ?
C73 C74 C75 C76 -0.36(17) . . . . ?
C73 C74 C75 C80 174.07(15) . . . . ?
C73 C77 C76 Sc2 68.75(10) . . . . ?
C73 C77 C76 C75 0.78(17) . . . . ?
C73 C77 C76 C81 -175.97(15) . . . . ?
C67 N9 C65 Sc2 168.41(16) . . . . ?
C67 N9 C65 N10 -179.63(14) . . . . ?
C67 N9 C65 C66 4.6(2) . . . . ?
C104 C12 C11 C10 -1.1(3) . . . . ?
C10 C9 C14 C104 0.2(2) . . . . ?
C47 O5 C46 C45 176.61(16) . . . . ?
C50 N6 C38 C37 -166.04(16) . . . . ?
C50 N6 C44 C43 77.65(19) . . . . ?
C46 O5 C47 C48 -175.91(15) . . . . ?
C29 C24 C25 Sc1 117.84(15) . . . . ?
C29 C24 C25 C26 -174.68(14) . . . . ?
C29 C24 C25 C30 3.0(3) . . . . ?
C29 C24 C23 Sc1 -119.29(15) . . . . ?
C29 C24 C23 C27 174.72(14) . . . . ?
C29 C24 C23 C28 1.0(2) . . . . ?
C30 C25 C26 Sc1 114.14(15) . . . . ?
C30 C25 C26 C27 -177.80(15) . . . . ?
C30 C25 C26 C31 0.4(3) . . . . ?
C38 N6 C50 C49 72.09(18) . . . . ?
C38 N6 C44 C43 -160.60(16) . . . . ?
C28 C23 C27 Sc1 -120.64(16) . . . . ?
C28 C23 C27 C26 173.94(15) . . . . ?
C28 C23 C27 C32 -2.1(3) . . . . ?
C11 C12 C104 C14 0.7(3) . . . . ?
C48 O6 C49 C50 169.92(14) . . . . ?
C79 C74 C75 Sc2 121.61(15) . . . . ?
C79 C74 C75 C76 -173.48(14) . . . . ?
C79 C74 C75 C80 1.0(2) . . . . ?
C79 C74 C73 Sc2 -120.63(16) . . . . ?
C79 C74 C73 C77 173.62(15) . . . . ?
C79 C74 C73 C78 -2.0(3) . . . . ?
C36 O2 C37 C38 177.58(15) . . . . ?
C37 O2 C36 C35 -171.34(15) . . . . ?
C78 C73 C77 Sc2 -116.35(16) . . . . ?
C78 C73 C77 C76 174.76(15) . . . . ?
C78 C73 C77 C82 -4.3(2) . . . . ?
C45 N5 C39 C40 -165.19(17) . . . . ?
C45 N5 C33 C34 77.6(2) . . . . ?
C39 N5 C45 C46 72.71(19) . . . . ?
C39 N5 C33 C34 -161.13(19) . . . . ?
C31 C26 C27 Sc1 114.98(17) . . . . ?
C31 C26 C27 C23 -178.37(16) . . . . ?
C31 C26 C27 C32 -2.4(3) . . . . ?
C49 O6 C48 C47 -169.51(14) . . . . ?
C35 O1 C34 C33 175.88(17) . . . . ?
C43 O4 C42 C41 179.74(16) . . . . ?
C44 N6 C50 C49 -165.94(15) . . . . ?
C44 N6 C38 C37 73.0(2) . . . . ?
C41 O3 C40 C39 -179.62(16) . . . . ?
C42 O4 C43 C44 172.91(15) . . . . ?
C82 C77 C76 Sc2 -112.17(15) . . . . ?
C82 C77 C76 C75 179.85(15) . . . . ?
C82 C77 C76 C81 3.1(3) . . . . ?
C80 C75 C76 Sc2 119.91(17) . . . . ?
C80 C75 C76 C77 -174.47(16) . . . . ?
C80 C75 C76 C81 2.2(3) . . . . ?
C40 O3 C41 C42 -174.25(16) . . . . ?
C34 O1 C35 C36 179.88(16) . . . . ?
C33 N5 C45 C46 -166.24(16) . . . . ?
C33 N5 C39 C40 74.3(2) . . . . ?
C92 O10 C93 C94 177.0(2) . . . . ?
C89 N11 C83 C84 -158.6(2) . . . . ?
C89 N11 C95 C96 72.8(2) . . . . ?
C97 O11 C96 C95 177.80(19) . . . . ?
C90 O9 C91 C92 -173.90(19) . . . . ?
C91 O9 C90 C89 171.77(18) . . . . ?
C88 N12 C94 C93 -161.6(2) . . . . ?
C88 N12 C100 C99 78.7(3) . . . . ?
C96 O11 C97 C98 -170.2(2) . . . . ?
C84 O7 C85 C86 -178.3(2) . . . . ?
C87 O8 C86 C85 -172.56(19) . . . . ?
C83 N11 C89 C90 78.4(2) . . . . ?
C83 N11 C95 C96 -167.2(2) . . . . ?
C94 N12 C88 C87 72.1(2) . . . . ?
C94 N12 C100 C99 -160.2(2) . . . . ?
C85 O7 C84 C83 161.5(2) . . . . ?
C95 N11 C89 C90 -160.12(17) . . . . ?
C95 N11 C83 C84 80.4(3) . . . . ?
C86 O8 C87 C88 -173.4(2) . . . . ?
C98 O12 C99 C100 169.0(2) . . . . ?
C93 O10 C92 C91 -174.1(2) . . . . ?
C99 O12 C98 C97 -178.8(2) . . . . ?
C100 N12 C88 C87 -167.7(2) . . . . ?
C100 N12 C94 C93 76.9(3) . . . . ?
O104 C103 C102 C101 14.0(9) . . . . ?
C103 O104 C13 C101 24.4(7) . . . . ?
C13 O104 C103 C102 -24.1(8) . . . . ?
C13 C101 C102 C103 1.2(9) . . . . ?
C102 C101 C13 O104 -16.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.493
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_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_6192
_database_code_depnum_ccdc_archive 'CCDC 2163508'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Zhu'
;Peking University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_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         'C43 H55 N5 S Sc, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C65 H99 K N7 O7 S Sc'
_chemical_formula_weight         1206.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S K Sc'
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      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                   12.7515(3)
_cell_length_b                   16.1744(5)
_cell_length_c                   17.9918(4)
_cell_angle_alpha                85.841(2)
_cell_angle_beta                 86.772(2)
_cell_angle_gamma                74.600(2)
_cell_volume                     3565.47(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23462
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.8780
_cell_measurement_theta_min      2.7040
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41346
_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    1.124
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66866
_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         27.482
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   9.00   0.50    2.85    --   -5.80 -19.00   0.00   56
  2  ω    -93.00 -66.00   0.50    2.85    --   -5.80 -19.00   0.00   54
  3  ω    -54.00  23.00   0.50    2.85    --   -5.80 -53.00-168.25  154
  4  ω    -29.00  20.00   0.50    2.85    --   -5.80  77.00  60.00   98
  5  ω    -35.00  35.00   0.50    2.85    --    6.10 -37.00-120.00  140
  6  ω    -78.00  31.00   0.50    2.85    --    6.10 -37.00 -30.00  218
  7  ω    -80.00 -55.00   0.50    2.85    --    6.10 -37.00-120.00   50
  8  ω      1.00  92.00   0.50    2.85    --    6.10  37.00-150.00  182
  9  ω     59.00  85.00   0.50    2.85    --    6.10  37.00 120.00   52
 10  ω    -29.00  37.00   0.50    2.85    --    6.10  77.00 150.00  132
;
_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      -0.0541284000
_diffrn_orient_matrix_UB_12      0.0204783000
_diffrn_orient_matrix_UB_13      -0.0101001000
_diffrn_orient_matrix_UB_21      -0.0134994000
_diffrn_orient_matrix_UB_22      -0.0398896000
_diffrn_orient_matrix_UB_23      0.0052286000
_diffrn_orient_matrix_UB_31      -0.0148893000
_diffrn_orient_matrix_UB_32      0.0081182000
_diffrn_orient_matrix_UB_33      0.0378867000
_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                13450
_reflns_number_total             16330
_reflns_odcompleteness_completeness 99.88
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         16330
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.084
_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)+(0.0692P)²+1.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1286
_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. Restrained distances
 O7-C62 = C62-C63 = C63-C64 = C64-C65 = O7-C65
 1.54 with sigma of 0.02
 C63-C64
 1.54 with sigma of 0.02
 C62-C63 = O7-C62 = O7-C65 = C64-C65
 1.54 with sigma of 0.02
 O7-C65 = C65-C64 = C63-C64 = C63-C62 = O7-C62
 1.54 with sigma of 0.01
 C62-C65
 2.5 with sigma of 0.02
 O7-C64
 2.5 with sigma of 0.02
 C63-O7
 2.5 with sigma of 0.02
 C65-C63
 2.5 with sigma of 0.02
 C64-C62
 2.5 with sigma of 0.02
3. Rigid bond restraints
 O7, C64, C65, C62, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C33A) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C31B) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C64(H64A,
 H64B), C65(H65A,H65B), C62(H62A,H62B), C63(H63A,H63B)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C),
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F),
 C31B(H31D,H31E,H31F)
;
_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 0.13990(2) 0.72023(2) 0.87699(2) 0.02187(7) Uani 1 1 d . . . . .
K1 K 0.66550(3) 0.49869(3) 0.63989(2) 0.03380(9) Uani 1 1 d . . . . .
S1 S 0.31377(3) 0.63233(3) 0.93947(2) 0.03437(10) Uani 1 1 d . . . . .
O1 O 0.83042(10) 0.38913(11) 0.72645(8) 0.0521(4) Uani 1 1 d . . . . .
O2 O 0.82030(11) 0.56547(10) 0.69513(7) 0.0484(3) Uani 1 1 d . . . . .
O3 O 0.50370(11) 0.42381(11) 0.70367(8) 0.0537(4) Uani 1 1 d . . . . .
O4 O 0.49696(11) 0.59539(12) 0.72432(8) 0.0570(4) Uani 1 1 d . . . . .
O5 O 0.70577(11) 0.41648(9) 0.50830(7) 0.0446(3) Uani 1 1 d . . . . .
O6 O 0.62547(10) 0.59858(9) 0.49933(7) 0.0420(3) Uani 1 1 d . . . . .
O7 O -0.4058(7) 0.9925(5) 0.9189(4) 0.287(3) Uani 1 1 d D U . . .
N1 N 0.39363(12) 0.70421(9) 0.93115(8) 0.0349(3) Uani 1 1 d . . . . .
N2 N 0.25886(11) 0.80091(8) 0.86731(7) 0.0294(3) Uani 1 1 d . . . . .
N3 N 0.14663(10) 0.60870(7) 0.81323(6) 0.0217(2) Uani 1 1 d . . . . .
N4 N 0.08492(10) 0.63866(8) 0.68407(7) 0.0254(3) Uani 1 1 d . . . . .
N5 N 0.09450(11) 0.74558(8) 0.75742(7) 0.0256(3) Uani 1 1 d . . . . .
N6 N 0.70016(13) 0.30860(11) 0.64294(11) 0.0523(4) Uani 1 1 d . . . . .
N7 N 0.62762(13) 0.68996(12) 0.63599(10) 0.0500(4) Uani 1 1 d . . . . .
C1 C 0.35786(14) 0.78035(11) 0.89365(9) 0.0333(3) Uani 1 1 d . . . . .
C2 C 0.43686(18) 0.83629(14) 0.88319(13) 0.0508(5) Uani 1 1 d . . . . .
H2A H 0.443653 0.859451 0.929791 0.076 Uiso 1 1 calc R U . . .
H2B H 0.410099 0.882459 0.846805 0.076 Uiso 1 1 calc R U . . .
H2C H 0.506772 0.802327 0.866381 0.076 Uiso 1 1 calc R U . . .
C3 C 0.21258(15) 0.88485(10) 0.82709(10) 0.0374(4) Uani 1 1 d . . . . .
H3 H 0.136564 0.885927 0.820066 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2059(2) 0.96381(12) 0.87173(15) 0.0586(6) Uani 1 1 d . . . . .
H4A H 0.147746 1.010827 0.853988 0.088 Uiso 1 1 calc R U . . .
H4B H 0.273410 0.979620 0.865454 0.088 Uiso 1 1 calc R U . . .
H4C H 0.192270 0.950274 0.923613 0.088 Uiso 1 1 calc R U . . .
C5 C 0.26078(18) 0.89345(13) 0.74814(11) 0.0496(5) Uani 1 1 d . . . . .
H5A H 0.258144 0.844912 0.721294 0.074 Uiso 1 1 calc R U . . .
H5B H 0.335025 0.895602 0.750535 0.074 Uiso 1 1 calc R U . . .
H5C H 0.219478 0.945236 0.722975 0.074 Uiso 1 1 calc R U . . .
C6 C 0.49974(15) 0.67535(13) 0.96767(11) 0.0435(4) Uani 1 1 d . . . . .
H6 H 0.533460 0.723418 0.963335 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4820(2) 0.6534(2) 1.05015(12) 0.0688(7) Uani 1 1 d . . . . .
H7A H 0.433833 0.702122 1.072556 0.103 Uiso 1 1 calc R U . . .
H7B H 0.550520 0.638657 1.073995 0.103 Uiso 1 1 calc R U . . .
H7C H 0.450344 0.605567 1.056012 0.103 Uiso 1 1 calc R U . . .
C8 C 0.57540(18) 0.60152(19) 0.92915(15) 0.0703(7) Uani 1 1 d . . . . .
H8A H 0.544453 0.553294 0.932879 0.105 Uiso 1 1 calc R U . . .
H8B H 0.644371 0.585806 0.952478 0.105 Uiso 1 1 calc R U . . .
H8C H 0.585577 0.618420 0.877564 0.105 Uiso 1 1 calc R U . . .
C9 C 0.11029(11) 0.65902(9) 0.74991(8) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.04825(13) 0.71778(10) 0.64516(8) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.05516(13) 0.78301(9) 0.68932(8) 0.0272(3) Uani 1 1 d . . . . .
C12 C 0.00177(13) 0.71817(10) 0.57203(8) 0.0305(3) Uani 1 1 d . . . . .
C13 C 0.01853(14) 0.64037(12) 0.53815(9) 0.0359(4) Uani 1 1 d . . . . .
H13 H 0.060778 0.590423 0.561533 0.043 Uiso 1 1 calc R U . . .
C14 C -0.02622(16) 0.63577(14) 0.47060(10) 0.0445(4) Uani 1 1 d . . . . .
H14 H -0.013730 0.583225 0.449168 0.053 Uiso 1 1 calc R U . . .
C15 C -0.08946(17) 0.70938(15) 0.43509(10) 0.0473(5) Uani 1 1 d . . . . .
H15 H -0.118987 0.706669 0.389511 0.057 Uiso 1 1 calc R U . . .
C16 C -0.10834(17) 0.78646(14) 0.46761(11) 0.0488(5) Uani 1 1 d . . . . .
H16 H -0.151285 0.835869 0.443901 0.059 Uiso 1 1 calc R U . . .
C17 C -0.06418(16) 0.79172(12) 0.53544(10) 0.0416(4) Uani 1 1 d . . . . .
H17 H -0.078426 0.844423 0.556809 0.050 Uiso 1 1 calc R U . . .
C18 C 0.03200(14) 0.87669(10) 0.67312(9) 0.0321(3) Uani 1 1 d . . . . .
C19 C 0.06829(17) 0.91161(12) 0.60602(10) 0.0423(4) Uani 1 1 d . . . . .
H19 H 0.105473 0.875228 0.569952 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0493(2) 0.99996(13) 0.59286(11) 0.0537(5) Uani 1 1 d . . . . .
H20 H 0.072797 1.022062 0.547709 0.064 Uiso 1 1 calc R U . . .
C21 C -0.0037(2) 1.05498(12) 0.64565(13) 0.0589(6) Uani 1 1 d . . . . .
H21 H -0.015163 1.114011 0.636732 0.071 Uiso 1 1 calc R U . . .
C22 C -0.0399(2) 1.02181(12) 0.71235(13) 0.0553(5) Uani 1 1 d . . . . .
H22 H -0.075691 1.058639 0.748520 0.066 Uiso 1 1 calc R U . . .
C23 C -0.02297(16) 0.93363(11) 0.72534(10) 0.0415(4) Uani 1 1 d . . . . .
H23 H -0.048962 0.912229 0.769966 0.050 Uiso 1 1 calc R U . . .
C24 C 0.17293(11) 0.51995(9) 0.81591(8) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.17641(12) 0.46910(9) 0.75478(8) 0.0236(3) Uani 1 1 d . . . . .
H25 H 0.160850 0.495647 0.707613 0.028 Uiso 1 1 calc R U . . .
C26 C 0.20275(12) 0.37994(9) 0.76401(9) 0.0264(3) Uani 1 1 d . . . . .
H26 H 0.205125 0.348803 0.722191 0.032 Uiso 1 1 calc R U . . .
C27 C 0.22569(11) 0.33502(9) 0.83250(9) 0.0255(3) Uani 1 1 d . . . . .
C28 C 0.22419(12) 0.38522(9) 0.89268(9) 0.0276(3) Uani 1 1 d . . . . .
H28 H 0.240277 0.358119 0.939598 0.033 Uiso 1 1 calc R U . . .
C29 C 0.19948(12) 0.47426(9) 0.88482(8) 0.0256(3) Uani 1 1 d . . . . .
H29 H 0.200520 0.504741 0.926537 0.031 Uiso 1 1 calc R U . . .
C30 C 0.24546(13) 0.23682(10) 0.84125(10) 0.0327(3) Uani 1 1 d . . . . .
C31A C 0.1585(8) 0.2131(5) 0.8836(7) 0.050(3) Uani 0.221(4) 1 d . U P A 2
H31A H 0.091777 0.235686 0.858132 0.076 Uiso 0.221(4) 1 calc R U P A 2
H31B H 0.151382 0.236114 0.931912 0.076 Uiso 0.221(4) 1 calc R U P A 2
H31C H 0.173878 0.151631 0.889257 0.076 Uiso 0.221(4) 1 calc R U P A 2
C32A C 0.2648(13) 0.1939(6) 0.7637(6) 0.062(4) Uani 0.221(4) 1 d . U P A 2
H32A H 0.198372 0.209677 0.737285 0.093 Uiso 0.221(4) 1 calc R U P A 2
H32B H 0.287785 0.132523 0.771943 0.093 Uiso 0.221(4) 1 calc R U P A 2
H32C H 0.320157 0.213344 0.734650 0.093 Uiso 0.221(4) 1 calc R U P A 2
C33A C 0.3599(10) 0.1997(6) 0.8798(9) 0.073(4) Uani 0.221(4) 1 d . U P A 2
H33A H 0.416354 0.214418 0.848266 0.109 Uiso 0.221(4) 1 calc R U P A 2
H33B H 0.374834 0.138394 0.886984 0.109 Uiso 0.221(4) 1 calc R U P A 2
H33C H 0.357060 0.224173 0.927118 0.109 Uiso 0.221(4) 1 calc R U P A 2
C34 C -0.06252(13) 0.76899(10) 0.91061(9) 0.0295(3) Uani 1 1 d . . . . .
C35 C -0.02397(13) 0.68552(10) 0.94494(8) 0.0290(3) Uani 1 1 d . . . . .
C36 C 0.04917(14) 0.68963(10) 1.00032(8) 0.0304(3) Uani 1 1 d . . . . .
C37 C 0.05599(14) 0.77606(10) 0.99967(8) 0.0314(3) Uani 1 1 d . . . . .
C38 C -0.01367(14) 0.82515(10) 0.94482(9) 0.0314(3) Uani 1 1 d . . . . .
C43 C -0.04661(17) 0.92211(11) 0.93530(11) 0.0428(4) Uani 1 1 d . . . . .
H43A H -0.112907 0.944116 0.963769 0.064 Uiso 1 1 calc R U . . .
H43B H -0.057694 0.939496 0.883550 0.064 Uiso 1 1 calc R U . . .
H43C H 0.009841 0.944302 0.952524 0.064 Uiso 1 1 calc R U . . .
C39 C -0.15042(15) 0.79369(12) 0.85467(11) 0.0415(4) Uani 1 1 d . . . . .
H39A H -0.121208 0.772966 0.807142 0.062 Uiso 1 1 calc R U . . .
H39B H -0.177331 0.855109 0.850140 0.062 Uiso 1 1 calc R U . . .
H39C H -0.208852 0.768770 0.870989 0.062 Uiso 1 1 calc R U . . .
C40 C -0.06238(15) 0.60859(11) 0.92924(10) 0.0362(4) Uani 1 1 d . . . . .
H40A H -0.140500 0.623369 0.931819 0.054 Uiso 1 1 calc R U . . .
H40B H -0.034661 0.562584 0.965563 0.054 Uiso 1 1 calc R U . . .
H40C H -0.036503 0.590677 0.880300 0.054 Uiso 1 1 calc R U . . .
C41 C 0.09779(16) 0.61860(12) 1.05648(9) 0.0391(4) Uani 1 1 d . . . . .
H41A H 0.127060 0.566319 1.031689 0.059 Uiso 1 1 calc R U . . .
H41B H 0.042524 0.610869 1.092764 0.059 Uiso 1 1 calc R U . . .
H41C H 0.154913 0.633139 1.080938 0.059 Uiso 1 1 calc R U . . .
C42 C 0.12161(17) 0.80966(13) 1.05153(10) 0.0439(4) Uani 1 1 d . . . . .
H42A H 0.189482 0.767608 1.059937 0.066 Uiso 1 1 calc R U . . .
H42B H 0.081682 0.820995 1.098170 0.066 Uiso 1 1 calc R U . . .
H42C H 0.135497 0.861776 1.029538 0.066 Uiso 1 1 calc R U . . .
C44 C 0.76521(18) 0.26780(16) 0.70676(15) 0.0661(7) Uani 1 1 d . . . . .
H44A H 0.788479 0.206279 0.701493 0.079 Uiso 1 1 calc R U . . .
H44B H 0.719695 0.277711 0.751987 0.079 Uiso 1 1 calc R U . . .
C45 C 0.86401(17) 0.30021(16) 0.71478(14) 0.0603(6) Uani 1 1 d . . . . .
H45A H 0.905091 0.269460 0.756644 0.072 Uiso 1 1 calc R U . . .
H45B H 0.910632 0.290444 0.670038 0.072 Uiso 1 1 calc R U . . .
C46 C 0.92068(15) 0.42371(16) 0.73333(11) 0.0523(5) Uani 1 1 d . . . . .
H46A H 0.962603 0.420799 0.686450 0.063 Uiso 1 1 calc R U . . .
H46B H 0.967606 0.390140 0.771367 0.063 Uiso 1 1 calc R U . . .
C47 C 0.88216(16) 0.51404(17) 0.75365(11) 0.0560(6) Uani 1 1 d . . . . .
H47A H 0.837398 0.517233 0.799305 0.067 Uiso 1 1 calc R U . . .
H47B H 0.944062 0.535796 0.762364 0.067 Uiso 1 1 calc R U . . .
C48 C 0.79774(18) 0.65392(16) 0.70733(13) 0.0579(6) Uani 1 1 d . . . . .
H48A H 0.865480 0.669752 0.710696 0.070 Uiso 1 1 calc R U . . .
H48B H 0.756489 0.665489 0.754117 0.070 Uiso 1 1 calc R U . . .
C49 C 0.73411(18) 0.70635(15) 0.64495(15) 0.0592(6) Uani 1 1 d . . . . .
H49A H 0.722895 0.766694 0.653365 0.071 Uiso 1 1 calc R U . . .
H49B H 0.776994 0.694992 0.598760 0.071 Uiso 1 1 calc R U . . .
C50 C 0.59195(19) 0.29212(16) 0.64891(18) 0.0715(7) Uani 1 1 d . . . . .
H50A H 0.600776 0.230588 0.654636 0.086 Uiso 1 1 calc R U . . .
H50B H 0.554981 0.313052 0.602897 0.086 Uiso 1 1 calc R U . . .
C51 C 0.52201(19) 0.33360(18) 0.71284(17) 0.0756(8) Uani 1 1 d . . . . .
H51A H 0.452981 0.318763 0.714940 0.091 Uiso 1 1 calc R U . . .
H51B H 0.557690 0.312715 0.759325 0.091 Uiso 1 1 calc R U . . .
C52 C 0.45877(16) 0.4647(2) 0.77000(11) 0.0653(7) Uani 1 1 d . . . . .
H52A H 0.515156 0.456688 0.805869 0.078 Uiso 1 1 calc R U . . .
H52B H 0.402687 0.439045 0.791915 0.078 Uiso 1 1 calc R U . . .
C53 C 0.41212(16) 0.55651(19) 0.75266(11) 0.0618(7) Uani 1 1 d . . . . .
H53A H 0.357173 0.564528 0.715733 0.074 Uiso 1 1 calc R U . . .
H53B H 0.377642 0.583758 0.797288 0.074 Uiso 1 1 calc R U . . .
C54 C 0.45666(18) 0.68372(18) 0.70798(15) 0.0672(7) Uani 1 1 d . . . . .
H54A H 0.408038 0.709386 0.748362 0.081 Uiso 1 1 calc R U . . .
H54B H 0.416043 0.693705 0.662741 0.081 Uiso 1 1 calc R U . . .
C55 C 0.55131(19) 0.72402(18) 0.69784(15) 0.0678(7) Uani 1 1 d . . . . .
H55A H 0.523249 0.785601 0.688660 0.081 Uiso 1 1 calc R U . . .
H55B H 0.590535 0.714134 0.743688 0.081 Uiso 1 1 calc R U . . .
C56 C 0.7571(2) 0.27862(15) 0.57276(15) 0.0621(6) Uani 1 1 d . . . . .
H56A H 0.757967 0.218877 0.569247 0.075 Uiso 1 1 calc R U . . .
H56B H 0.832007 0.281419 0.574044 0.075 Uiso 1 1 calc R U . . .
C57 C 0.7074(2) 0.32902(15) 0.50405(14) 0.0612(6) Uani 1 1 d . . . . .
H57A H 0.749692 0.306370 0.460038 0.073 Uiso 1 1 calc R U . . .
H57B H 0.633865 0.323914 0.500205 0.073 Uiso 1 1 calc R U . . .
C58 C 0.66940(18) 0.46485(16) 0.44102(11) 0.0532(5) Uani 1 1 d . . . . .
H58A H 0.592311 0.470513 0.436584 0.064 Uiso 1 1 calc R U . . .
H58B H 0.708133 0.435151 0.398634 0.064 Uiso 1 1 calc R U . . .
C59 C 0.68893(17) 0.55125(15) 0.44102(10) 0.0510(5) Uani 1 1 d . . . . .
H59A H 0.765528 0.545406 0.447870 0.061 Uiso 1 1 calc R U . . .
H59B H 0.669936 0.582127 0.393346 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6405(2) 0.68210(15) 0.49761(13) 0.0572(5) Uani 1 1 d . . . . .
H60A H 0.611706 0.714134 0.452245 0.069 Uiso 1 1 calc R U . . .
H60B H 0.717638 0.678575 0.497704 0.069 Uiso 1 1 calc R U . . .
C61 C 0.5831(2) 0.72813(15) 0.56460(15) 0.0613(6) Uani 1 1 d . . . . .
H61A H 0.587224 0.787316 0.559299 0.074 Uiso 1 1 calc R U . . .
H61B H 0.506854 0.728658 0.565111 0.074 Uiso 1 1 calc R U . . .
C64 C -0.3289(6) 1.1005(5) 0.8595(4) 0.188(3) Uani 1 1 d D U . . .
H64A H -0.364399 1.160569 0.847751 0.226 Uiso 1 1 calc R U . . .
H64B H -0.251797 1.094802 0.863903 0.226 Uiso 1 1 calc R U . . .
C65 C -0.3741(6) 1.0722(5) 0.9297(4) 0.183(3) Uani 1 1 d D U . . .
H65A H -0.437241 1.116385 0.945875 0.220 Uiso 1 1 calc R U . . .
H65B H -0.320468 1.061566 0.967843 0.220 Uiso 1 1 calc R U . . .
C62 C -0.4071(4) 0.9934(3) 0.8321(4) 0.1504(18) Uani 1 1 d D U . . .
H62A H -0.375657 0.935982 0.815405 0.180 Uiso 1 1 calc R U . . .
H62B H -0.481283 1.013149 0.815634 0.180 Uiso 1 1 calc R U . . .
C32B C 0.3379(3) 0.19296(16) 0.79067(19) 0.0517(8) Uani 0.779(4) 1 d . U P A 1
H32D H 0.347595 0.131950 0.796451 0.078 Uiso 0.779(4) 1 calc R U P A 1
H32E H 0.403358 0.206410 0.803315 0.078 Uiso 0.779(4) 1 calc R U P A 1
H32F H 0.321787 0.212452 0.739879 0.078 Uiso 0.779(4) 1 calc R U P A 1
C33B C 0.2670(3) 0.20171(15) 0.92241(15) 0.0537(8) Uani 0.779(4) 1 d . U P A 1
H33D H 0.279539 0.140375 0.925275 0.081 Uiso 0.779(4) 1 calc R U P A 1
H33E H 0.204956 0.226567 0.953879 0.081 Uiso 0.779(4) 1 calc R U P A 1
H33F H 0.329893 0.216303 0.938663 0.081 Uiso 0.779(4) 1 calc R U P A 1
C31B C 0.1395(2) 0.21467(16) 0.8207(2) 0.0543(9) Uani 0.779(4) 1 d . U P A 1
H31D H 0.081062 0.240275 0.854644 0.082 Uiso 0.779(4) 1 calc R U P A 1
H31E H 0.150757 0.153450 0.824122 0.082 Uiso 0.779(4) 1 calc R U P A 1
H31F H 0.121478 0.236609 0.770730 0.082 Uiso 0.779(4) 1 calc R U P A 1
C63 C -0.3442(5) 1.0506(4) 0.8018(4) 0.180(2) Uani 1 1 d D U . . .
H63A H -0.274328 1.017871 0.782145 0.216 Uiso 1 1 calc R U . . .
H63B H -0.382237 1.087618 0.761567 0.216 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 S1 2.5642(5) . ?
Sc1 N2 2.2411(13) . ?
Sc1 N3 2.1874(12) . ?
Sc1 N5 2.2400(12) . ?
Sc1 C9 2.6409(14) . ?
Sc1 C34 2.5422(16) . ?
Sc1 C35 2.5322(15) . ?
Sc1 C36 2.5224(15) . ?
Sc1 C37 2.5184(15) . ?
Sc1 C38 2.5437(15) . ?
K1 O1 2.8244(14) . ?
K1 O2 2.7494(13) . ?
K1 O3 2.8106(14) . ?
K1 O4 2.7503(14) . ?
K1 O5 2.7558(13) . ?
K1 O6 2.8950(13) . ?
K1 N6 2.9847(18) . ?
K1 N7 2.9978(18) . ?
S1 N1 1.7313(14) . ?
O1 C45 1.415(3) . ?
O1 C46 1.422(2) . ?
O2 C47 1.429(3) . ?
O2 C48 1.413(3) . ?
O3 C51 1.414(3) . ?
O3 C52 1.423(3) . ?
O4 C53 1.442(3) . ?
O4 C54 1.399(3) . ?
O5 C57 1.417(3) . ?
O5 C58 1.423(2) . ?
O6 C59 1.426(2) . ?
O6 C60 1.412(3) . ?
O7 C65 1.478(6) . ?
O7 C62 1.562(6) . ?
N1 C1 1.340(2) . ?
N1 C6 1.483(2) . ?
N2 C1 1.323(2) . ?
N2 C3 1.482(2) . ?
N3 C9 1.3783(18) . ?
N3 C24 1.3825(17) . ?
N4 C9 1.3314(18) . ?
N4 C10 1.3912(19) . ?
N5 C9 1.3761(18) . ?
N5 C11 1.3855(18) . ?
N6 C44 1.466(3) . ?
N6 C50 1.470(3) . ?
N6 C56 1.468(3) . ?
N7 C49 1.470(3) . ?
N7 C55 1.473(3) . ?
N7 C61 1.461(3) . ?
C1 C2 1.519(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9800 . ?
C3 C4 1.538(3) . ?
C3 C5 1.528(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C7 1.519(3) . ?
C6 C8 1.507(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.390(2) . ?
C10 C12 1.472(2) . ?
C11 C18 1.475(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.405(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(2) . ?
C18 C23 1.390(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(2) . ?
C24 C29 1.407(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(2) . ?
C27 C28 1.396(2) . ?
C27 C30 1.538(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9300 . ?
C30 C31A 1.431(9) . ?
C30 C32A 1.582(10) . ?
C30 C33A 1.599(10) . ?
C30 C32B 1.499(3) . ?
C30 C33B 1.540(3) . ?
C30 C31B 1.556(3) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34 C35 1.417(2) . ?
C34 C38 1.420(2) . ?
C34 C39 1.503(2) . ?
C35 C36 1.419(2) . ?
C35 C40 1.503(2) . ?
C36 C37 1.423(2) . ?
C36 C41 1.500(2) . ?
C37 C38 1.416(2) . ?
C37 C42 1.506(2) . ?
C38 C43 1.511(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.505(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.478(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.496(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.499(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.463(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.514(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.504(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.483(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.511(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.453(6) . ?
C64 C63 1.413(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.438(5) . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 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
S1 Sc1 C9 112.53(3) . . ?
N2 Sc1 S1 72.73(4) . . ?
N2 Sc1 C9 113.83(5) . . ?
N2 Sc1 C34 127.19(5) . . ?
N2 Sc1 C35 148.10(5) . . ?
N2 Sc1 C36 121.70(5) . . ?
N2 Sc1 C37 94.47(5) . . ?
N2 Sc1 C38 97.52(5) . . ?
N3 Sc1 S1 87.91(3) . . ?
N3 Sc1 N2 126.35(5) . . ?
N3 Sc1 N5 62.80(4) . . ?
N3 Sc1 C9 31.42(4) . . ?
N3 Sc1 C34 100.97(5) . . ?
N3 Sc1 C35 85.37(5) . . ?
N3 Sc1 C36 104.40(5) . . ?
N3 Sc1 C37 136.62(5) . . ?
N3 Sc1 C38 133.37(5) . . ?
N5 Sc1 S1 132.42(4) . . ?
N5 Sc1 N2 94.46(5) . . ?
N5 Sc1 C9 31.40(4) . . ?
N5 Sc1 C34 86.96(5) . . ?
N5 Sc1 C35 104.86(5) . . ?
N5 Sc1 C36 137.19(5) . . ?
N5 Sc1 C37 135.61(5) . . ?
N5 Sc1 C38 103.20(5) . . ?
C34 Sc1 S1 137.57(4) . . ?
C34 Sc1 C9 93.79(5) . . ?
C34 Sc1 C38 32.43(5) . . ?
C35 Sc1 S1 109.37(4) . . ?
C35 Sc1 C9 95.12(5) . . ?
C35 Sc1 C34 32.42(5) . . ?
C35 Sc1 C38 53.80(5) . . ?
C36 Sc1 S1 83.67(4) . . ?
C36 Sc1 C9 124.45(5) . . ?
C36 Sc1 C34 53.90(5) . . ?
C36 Sc1 C35 32.61(5) . . ?
C36 Sc1 C38 53.96(5) . . ?
C37 Sc1 S1 91.65(4) . . ?
C37 Sc1 C9 146.77(5) . . ?
C37 Sc1 C34 53.87(5) . . ?
C37 Sc1 C35 54.06(5) . . ?
C37 Sc1 C36 32.79(5) . . ?
C37 Sc1 C38 32.47(5) . . ?
C38 Sc1 S1 123.53(4) . . ?
C38 Sc1 C9 121.69(5) . . ?
O1 K1 O6 143.46(4) . . ?
O1 K1 N6 59.89(5) . . ?
O1 K1 N7 120.87(5) . . ?
O2 K1 O1 61.18(5) . . ?
O2 K1 O3 134.87(4) . . ?
O2 K1 O4 94.24(4) . . ?
O2 K1 O5 120.46(4) . . ?
O2 K1 O6 100.62(4) . . ?
O2 K1 N6 119.70(5) . . ?
O2 K1 N7 61.10(5) . . ?
O3 K1 O1 93.18(4) . . ?
O3 K1 O6 118.71(4) . . ?
O3 K1 N6 60.12(5) . . ?
O3 K1 N7 119.35(5) . . ?
O4 K1 O1 113.26(5) . . ?
O4 K1 O3 60.57(5) . . ?
O4 K1 O5 141.02(4) . . ?
O4 K1 O6 98.66(4) . . ?
O4 K1 N6 119.47(5) . . ?
O4 K1 N7 60.15(5) . . ?
O5 K1 O1 99.74(4) . . ?
O5 K1 O3 98.89(5) . . ?
O5 K1 O6 60.41(4) . . ?
O5 K1 N6 60.30(5) . . ?
O5 K1 N7 119.48(5) . . ?
O6 K1 N6 119.23(5) . . ?
O6 K1 N7 60.37(4) . . ?
N6 K1 N7 179.21(5) . . ?
N1 S1 Sc1 101.60(5) . . ?
C45 O1 K1 119.94(12) . . ?
C45 O1 C46 111.74(15) . . ?
C46 O1 K1 112.79(12) . . ?
C47 O2 K1 115.31(13) . . ?
C48 O2 K1 120.84(11) . . ?
C48 O2 C47 111.31(16) . . ?
C51 O3 K1 121.21(12) . . ?
C51 O3 C52 111.77(19) . . ?
C52 O3 K1 109.68(13) . . ?
C53 O4 K1 117.97(14) . . ?
C54 O4 K1 120.95(13) . . ?
C54 O4 C53 111.75(17) . . ?
C57 O5 K1 122.85(13) . . ?
C57 O5 C58 111.07(16) . . ?
C58 O5 K1 118.43(11) . . ?
C59 O6 K1 109.63(11) . . ?
C60 O6 K1 115.88(11) . . ?
C60 O6 C59 110.62(16) . . ?
C65 O7 C62 102.0(5) . . ?
C1 N1 S1 119.87(12) . . ?
C1 N1 C6 124.40(14) . . ?
C6 N1 S1 115.73(12) . . ?
C1 N2 Sc1 126.87(11) . . ?
C1 N2 C3 121.88(14) . . ?
C3 N2 Sc1 111.25(10) . . ?
C9 N3 Sc1 92.76(8) . . ?
C9 N3 C24 122.76(12) . . ?
C24 N3 Sc1 144.48(9) . . ?
C9 N4 C10 103.77(12) . . ?
C9 N5 Sc1 90.58(8) . . ?
C9 N5 C11 103.83(12) . . ?
C11 N5 Sc1 164.92(10) . . ?
C44 N6 K1 109.72(14) . . ?
C44 N6 C50 111.04(18) . . ?
C44 N6 C56 110.51(18) . . ?
C50 N6 K1 107.02(13) . . ?
C56 N6 K1 107.86(12) . . ?
C56 N6 C50 110.6(2) . . ?
C49 N7 K1 106.60(13) . . ?
C49 N7 C55 110.58(17) . . ?
C55 N7 K1 109.12(15) . . ?
C61 N7 K1 109.68(12) . . ?
C61 N7 C49 110.49(19) . . ?
C61 N7 C55 110.29(18) . . ?
N1 C1 C2 116.46(16) . . ?
N2 C1 N1 118.78(14) . . ?
N2 C1 C2 124.74(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3 104.6 . . ?
N2 C3 C4 114.94(16) . . ?
N2 C3 C5 114.23(15) . . ?
C4 C3 H3 104.6 . . ?
C5 C3 H3 104.6 . . ?
C5 C3 C4 112.50(16) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 107.7 . . ?
N1 C6 C7 110.04(17) . . ?
N1 C6 C8 111.20(16) . . ?
C7 C6 H6 107.7 . . ?
C8 C6 H6 107.7 . . ?
C8 C6 C7 112.2(2) . . ?
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 . . ?
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 . . ?
N3 C9 Sc1 55.82(7) . . ?
N4 C9 Sc1 171.91(10) . . ?
N4 C9 N3 131.29(13) . . ?
N4 C9 N5 114.89(12) . . ?
N5 C9 Sc1 58.01(7) . . ?
N5 C9 N3 113.79(12) . . ?
N4 C10 C12 117.32(13) . . ?
C11 C10 N4 109.56(13) . . ?
C11 C10 C12 132.81(14) . . ?
N5 C11 C10 107.94(12) . . ?
N5 C11 C18 121.05(13) . . ?
C10 C11 C18 130.97(14) . . ?
C13 C12 C10 118.75(14) . . ?
C13 C12 C17 117.23(15) . . ?
C17 C12 C10 123.92(15) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.69(17) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.96(18) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.54(17) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.95(18) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.62(18) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C11 121.49(15) . . ?
C23 C18 C11 120.94(14) . . ?
C23 C18 C19 117.51(15) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.73(18) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.81(18) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.37(18) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.13(19) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.43(18) . . ?
C22 C23 H23 119.3 . . ?
N3 C24 C25 125.84(12) . . ?
N3 C24 C29 118.63(12) . . ?
C29 C24 C25 115.52(12) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.04(13) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 118.3 . . ?
C27 C26 C25 123.35(14) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 115.58(13) . . ?
C26 C27 C30 121.59(14) . . ?
C28 C27 C30 122.76(14) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.20(14) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.26(13) . . ?
C28 C29 H29 118.9 . . ?
C27 C30 C32A 112.5(4) . . ?
C27 C30 C33A 106.8(4) . . ?
C27 C30 C33B 112.21(15) . . ?
C27 C30 C31B 107.94(14) . . ?
C31A C30 C27 111.3(3) . . ?
C31A C30 C32A 110.5(7) . . ?
C31A C30 C33A 112.2(7) . . ?
C32A C30 C33A 103.2(8) . . ?
C32B C30 C27 111.09(15) . . ?
C32B C30 C33B 109.9(2) . . ?
C32B C30 C31B 109.3(2) . . ?
C33B C30 C31B 106.2(2) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C35 C34 Sc1 73.40(9) . . ?
C35 C34 C38 108.12(14) . . ?
C35 C34 C39 124.57(15) . . ?
C38 C34 Sc1 73.84(9) . . ?
C38 C34 C39 126.90(15) . . ?
C39 C34 Sc1 124.40(11) . . ?
C34 C35 Sc1 74.18(9) . . ?
C34 C35 C36 108.08(14) . . ?
C34 C35 C40 125.13(15) . . ?
C36 C35 Sc1 73.31(9) . . ?
C36 C35 C40 126.59(15) . . ?
C40 C35 Sc1 122.43(10) . . ?
C35 C36 Sc1 74.08(9) . . ?
C35 C36 C37 107.75(14) . . ?
C35 C36 C41 125.79(15) . . ?
C37 C36 Sc1 73.45(9) . . ?
C37 C36 C41 125.94(15) . . ?
C41 C36 Sc1 124.73(11) . . ?
C36 C37 Sc1 73.76(8) . . ?
C36 C37 C42 125.45(16) . . ?
C38 C37 Sc1 74.75(9) . . ?
C38 C37 C36 108.16(14) . . ?
C38 C37 C42 126.31(15) . . ?
C42 C37 Sc1 120.00(12) . . ?
C34 C38 Sc1 73.73(9) . . ?
C34 C38 C43 125.73(16) . . ?
C37 C38 Sc1 72.78(9) . . ?
C37 C38 C34 107.89(14) . . ?
C37 C38 C43 125.38(15) . . ?
C43 C38 Sc1 128.21(12) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
N6 C44 H44A 108.8 . . ?
N6 C44 H44B 108.8 . . ?
N6 C44 C45 113.63(18) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
O1 C45 C44 109.20(18) . . ?
O1 C45 H45A 109.8 . . ?
O1 C45 H45B 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
O1 C46 H46A 109.7 . . ?
O1 C46 H46B 109.7 . . ?
O1 C46 C47 110.00(16) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
O2 C47 C46 110.13(15) . . ?
O2 C47 H47A 109.6 . . ?
O2 C47 H47B 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
O2 C48 H48A 109.6 . . ?
O2 C48 H48B 109.6 . . ?
O2 C48 C49 110.27(17) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
N7 C49 C48 114.6(2) . . ?
N7 C49 H49A 108.6 . . ?
N7 C49 H49B 108.6 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
N6 C50 H50A 108.9 . . ?
N6 C50 H50B 108.9 . . ?
N6 C50 C51 113.6(2) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O3 C51 C50 109.77(18) . . ?
O3 C51 H51A 109.7 . . ?
O3 C51 H51B 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
O3 C52 H52A 109.7 . . ?
O3 C52 H52B 109.7 . . ?
O3 C52 C53 109.74(17) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
O4 C53 C52 109.55(17) . . ?
O4 C53 H53A 109.8 . . ?
O4 C53 H53B 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
O4 C54 H54A 109.9 . . ?
O4 C54 H54B 109.9 . . ?
O4 C54 C55 108.90(19) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
N7 C55 C54 113.22(19) . . ?
N7 C55 H55A 108.9 . . ?
N7 C55 H55B 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
N6 C56 H56A 108.7 . . ?
N6 C56 H56B 108.7 . . ?
N6 C56 C57 114.29(19) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
O5 C57 C56 109.36(18) . . ?
O5 C57 H57A 109.8 . . ?
O5 C57 H57B 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
O5 C58 H58A 109.7 . . ?
O5 C58 H58B 109.7 . . ?
O5 C58 C59 109.87(16) . . ?
H58A C58 H58B 108.2 . . ?
C59 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
O6 C59 C58 110.47(16) . . ?
O6 C59 H59A 109.6 . . ?
O6 C59 H59B 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
O6 C60 H60A 109.6 . . ?
O6 C60 H60B 109.6 . . ?
O6 C60 C61 110.13(18) . . ?
H60A C60 H60B 108.1 . . ?
C61 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
N7 C61 C60 114.24(18) . . ?
N7 C61 H61A 108.7 . . ?
N7 C61 H61B 108.7 . . ?
C60 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C63 C64 C65 110.0(5) . . ?
O7 C65 H65A 110.0 . . ?
O7 C65 H65B 110.0 . . ?
C64 C65 O7 108.7(5) . . ?
C64 C65 H65A 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.3 . . ?
O7 C62 H62A 110.2 . . ?
O7 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 O7 107.4(5) . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C64 C63 C62 108.3(5) . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 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
Sc1 S1 N1 C1 -4.36(14) . . . . ?
Sc1 S1 N1 C6 175.50(12) . . . . ?
Sc1 N2 C1 N1 -0.8(2) . . . . ?
Sc1 N2 C1 C2 177.77(14) . . . . ?
Sc1 N2 C3 C4 120.63(15) . . . . ?
Sc1 N2 C3 C5 -107.14(15) . . . . ?
Sc1 N3 C9 N4 -175.12(15) . . . . ?
Sc1 N3 C9 N5 2.55(12) . . . . ?
Sc1 N3 C24 C25 -172.11(12) . . . . ?
Sc1 N3 C24 C29 7.6(2) . . . . ?
Sc1 N5 C9 N3 -2.49(12) . . . . ?
Sc1 N5 C9 N4 175.58(11) . . . . ?
Sc1 N5 C11 C10 -161.9(4) . . . . ?
Sc1 N5 C11 C18 20.2(5) . . . . ?
Sc1 C34 C35 C36 66.02(11) . . . . ?
Sc1 C34 C35 C40 -118.82(15) . . . . ?
Sc1 C34 C38 C37 -65.28(11) . . . . ?
Sc1 C34 C38 C43 125.71(16) . . . . ?
Sc1 C35 C36 C37 66.28(11) . . . . ?
Sc1 C35 C36 C41 -121.65(16) . . . . ?
Sc1 C36 C37 C38 67.42(11) . . . . ?
Sc1 C36 C37 C42 -115.59(17) . . . . ?
Sc1 C37 C38 C34 65.91(11) . . . . ?
Sc1 C37 C38 C43 -125.03(17) . . . . ?
K1 O1 C45 C44 -43.8(2) . . . . ?
K1 O1 C46 C47 47.57(18) . . . . ?
K1 O2 C47 C46 47.26(19) . . . . ?
K1 O2 C48 C49 -40.6(2) . . . . ?
K1 O3 C51 C50 -35.3(3) . . . . ?
K1 O3 C52 C53 59.11(17) . . . . ?
K1 O4 C53 C52 33.9(2) . . . . ?
K1 O4 C54 C55 -48.5(2) . . . . ?
K1 O5 C57 C56 -36.9(2) . . . . ?
K1 O5 C58 C59 40.7(2) . . . . ?
K1 O6 C59 C58 53.38(17) . . . . ?
K1 O6 C60 C61 -48.1(2) . . . . ?
K1 N6 C44 C45 -47.0(2) . . . . ?
K1 N6 C50 C51 -53.4(2) . . . . ?
K1 N6 C56 C57 -48.9(2) . . . . ?
K1 N7 C49 C48 -47.7(2) . . . . ?
K1 N7 C55 C54 -42.7(3) . . . . ?
K1 N7 C61 C60 -45.2(2) . . . . ?
S1 N1 C1 N2 3.9(2) . . . . ?
S1 N1 C1 C2 -174.83(13) . . . . ?
S1 N1 C6 C7 -57.2(2) . . . . ?
S1 N1 C6 C8 67.7(2) . . . . ?
O1 C46 C47 O2 -64.1(2) . . . . ?
O2 C48 C49 N7 61.2(2) . . . . ?
O3 C52 C53 O4 -62.8(2) . . . . ?
O4 C54 C55 N7 61.1(3) . . . . ?
O5 C58 C59 O6 -64.2(2) . . . . ?
O6 C60 C61 N7 65.1(3) . . . . ?
O7 C62 C63 C64 -14.8(8) . . . . ?
N3 C24 C25 C26 -179.22(13) . . . . ?
N3 C24 C29 C28 178.36(13) . . . . ?
N4 C10 C11 N5 -1.14(18) . . . . ?
N4 C10 C11 C18 176.53(16) . . . . ?
N4 C10 C12 C13 -14.1(2) . . . . ?
N4 C10 C12 C17 162.15(16) . . . . ?
N5 C11 C18 C19 132.72(18) . . . . ?
N5 C11 C18 C23 -44.6(2) . . . . ?
N6 C44 C45 O1 61.6(3) . . . . ?
N6 C50 C51 O3 61.4(3) . . . . ?
N6 C56 C57 O5 58.5(3) . . . . ?
C1 N1 C6 C7 122.7(2) . . . . ?
C1 N1 C6 C8 -112.4(2) . . . . ?
C1 N2 C3 C4 -58.6(2) . . . . ?
C1 N2 C3 C5 73.6(2) . . . . ?
C3 N2 C1 N1 178.31(15) . . . . ?
C3 N2 C1 C2 -3.1(3) . . . . ?
C6 N1 C1 N2 -175.97(16) . . . . ?
C6 N1 C1 C2 5.3(3) . . . . ?
C9 N3 C24 C25 6.2(2) . . . . ?
C9 N3 C24 C29 -174.11(13) . . . . ?
C9 N4 C10 C11 1.12(17) . . . . ?
C9 N4 C10 C12 -173.30(14) . . . . ?
C9 N5 C11 C10 0.65(16) . . . . ?
C9 N5 C11 C18 -177.29(14) . . . . ?
C10 N4 C9 N3 176.91(15) . . . . ?
C10 N4 C9 N5 -0.74(17) . . . . ?
C10 C11 C18 C19 -44.7(3) . . . . ?
C10 C11 C18 C23 137.98(19) . . . . ?
C10 C12 C13 C14 177.67(16) . . . . ?
C10 C12 C17 C16 -177.70(17) . . . . ?
C11 N5 C9 Sc1 -175.52(12) . . . . ?
C11 N5 C9 N3 -178.00(12) . . . . ?
C11 N5 C9 N4 0.07(17) . . . . ?
C11 C10 C12 C13 173.03(17) . . . . ?
C11 C10 C12 C17 -10.7(3) . . . . ?
C11 C18 C19 C20 -177.55(18) . . . . ?
C11 C18 C23 C22 176.39(19) . . . . ?
C12 C10 C11 N5 172.10(16) . . . . ?
C12 C10 C11 C18 -10.2(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C12 C17 C16 -1.3(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C12 0.6(3) . . . . ?
C17 C12 C13 C14 1.1(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C18 C23 C22 -1.0(3) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C18 1.3(3) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C24 N3 C9 Sc1 -179.02(15) . . . . ?
C24 N3 C9 N4 5.9(2) . . . . ?
C24 N3 C9 N5 -176.47(12) . . . . ?
C24 C25 C26 C27 0.9(2) . . . . ?
C25 C24 C29 C28 -1.9(2) . . . . ?
C25 C26 C27 C28 -2.0(2) . . . . ?
C25 C26 C27 C30 175.03(14) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C26 C27 C30 C31A -110.8(6) . . . . ?
C26 C27 C30 C32A 13.9(7) . . . . ?
C26 C27 C30 C33A 126.4(6) . . . . ?
C26 C27 C30 C32B 57.7(2) . . . . ?
C26 C27 C30 C33B -178.82(18) . . . . ?
C26 C27 C30 C31B -62.1(2) . . . . ?
C27 C28 C29 C24 0.8(2) . . . . ?
C28 C27 C30 C31A 66.0(6) . . . . ?
C28 C27 C30 C32A -169.3(7) . . . . ?
C28 C27 C30 C33A -56.8(6) . . . . ?
C28 C27 C30 C32B -125.5(2) . . . . ?
C28 C27 C30 C33B -2.1(2) . . . . ?
C28 C27 C30 C31B 114.6(2) . . . . ?
C29 C24 C25 C26 1.1(2) . . . . ?
C30 C27 C28 C29 -175.84(14) . . . . ?
C34 C35 C36 Sc1 -66.59(11) . . . . ?
C34 C35 C36 C37 -0.31(17) . . . . ?
C34 C35 C36 C41 171.76(15) . . . . ?
C35 C34 C38 Sc1 65.94(11) . . . . ?
C35 C34 C38 C37 0.66(18) . . . . ?
C35 C34 C38 C43 -168.35(15) . . . . ?
C35 C36 C37 Sc1 -66.70(11) . . . . ?
C35 C36 C37 C38 0.72(18) . . . . ?
C35 C36 C37 C42 177.71(16) . . . . ?
C36 C37 C38 Sc1 -66.76(11) . . . . ?
C36 C37 C38 C34 -0.86(18) . . . . ?
C36 C37 C38 C43 168.20(16) . . . . ?
C38 C34 C35 Sc1 -66.23(11) . . . . ?
C38 C34 C35 C36 -0.22(17) . . . . ?
C38 C34 C35 C40 174.94(14) . . . . ?
C39 C34 C35 Sc1 120.70(15) . . . . ?
C39 C34 C35 C36 -173.29(15) . . . . ?
C39 C34 C35 C40 1.9(2) . . . . ?
C39 C34 C38 Sc1 -121.19(16) . . . . ?
C39 C34 C38 C37 173.53(16) . . . . ?
C39 C34 C38 C43 4.5(3) . . . . ?
C40 C35 C36 Sc1 118.34(15) . . . . ?
C40 C35 C36 C37 -175.38(15) . . . . ?
C40 C35 C36 C41 -3.3(3) . . . . ?
C41 C36 C37 Sc1 121.25(16) . . . . ?
C41 C36 C37 C38 -171.33(15) . . . . ?
C41 C36 C37 C42 5.7(3) . . . . ?
C42 C37 C38 Sc1 116.28(17) . . . . ?
C42 C37 C38 C34 -177.81(16) . . . . ?
C42 C37 C38 C43 -8.8(3) . . . . ?
C44 N6 C50 C51 66.3(3) . . . . ?
C44 N6 C56 C57 -168.81(19) . . . . ?
C45 O1 C46 C47 -173.80(17) . . . . ?
C46 O1 C45 C44 -179.12(18) . . . . ?
C47 O2 C48 C49 179.34(17) . . . . ?
C48 O2 C47 C46 -170.27(17) . . . . ?
C49 N7 C55 C54 -159.6(2) . . . . ?
C49 N7 C61 C60 72.0(2) . . . . ?
C50 N6 C44 C45 -165.1(2) . . . . ?
C50 N6 C56 C57 67.8(2) . . . . ?
C51 O3 C52 C53 -163.54(18) . . . . ?
C52 O3 C51 C50 -167.02(18) . . . . ?
C53 O4 C54 C55 165.62(18) . . . . ?
C54 O4 C53 C52 -179.04(18) . . . . ?
C55 N7 C49 C48 70.8(3) . . . . ?
C55 N7 C61 C60 -165.4(2) . . . . ?
C56 N6 C44 C45 71.8(3) . . . . ?
C56 N6 C50 C51 -170.6(2) . . . . ?
C57 O5 C58 C59 -168.88(17) . . . . ?
C58 O5 C57 C56 174.18(18) . . . . ?
C59 O6 C60 C61 -173.62(17) . . . . ?
C60 O6 C59 C58 -177.63(17) . . . . ?
C61 N7 C49 C48 -166.84(18) . . . . ?
C61 N7 C55 C54 77.9(3) . . . . ?
C65 O7 C62 C63 19.0(7) . . . . ?
C65 C64 C63 C62 4.4(9) . . . . ?
C62 O7 C65 C64 -16.3(8) . . . . ?
C63 C64 C65 O7 8.4(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 0.500 0.000 0.500 441.2 60.8 ?
2 0.320 0.568 0.139 8.0 0.6 ?
3 0.680 0.432 0.861 8.0 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.388
_oxdiff_exptl_absorpt_empirical_full_min 0.470
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
