# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mks-3-abs
_database_code_depnum_ccdc_archive 'CCDC 2416326'
loop_
_audit_author_name
_audit_author_address
'Mukesh Kumar Singh'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_audit_creation_date             2025-01-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mklsingh36@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        MKS-3
_chemical_formula_moiety         'C31 H41 Cl6 K N9 O13 U3, C4 H8 O, 2.25[C4H8O]'
_chemical_formula_sum            'C44 H67 Cl6 K N9 O16.25 U3'
_chemical_formula_weight         1947.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 N9 O16 Cl6 K U3 '
_chemical_oxdiff_usercomment     '@120K THF vapour diffusion with hexane'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9789(3)
_cell_length_b                   14.6991(4)
_cell_length_c                   17.4435(5)
_cell_angle_alpha                74.253(2)
_cell_angle_beta                 87.805(2)
_cell_angle_gamma                69.205(2)
_cell_volume                     3218.28(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.7130
_cell_measurement_theta_min      3.5000
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    7.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1842
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0266
0 0 1 0.0398
0 -1 2 0.0535
0 1 -2 0.0475
0 -1 1 0.0605
0 -1 0 0.0693
0 -2 -1 0.0764
0 2 1 0.0812
0 -1 -1 0.0769
-1 2 -1 0.0539
-1 2 -2 0.0516
-1 1 -2 0.0460
1 0 0 0.0270
-1 0 0 0.0371
1 -2 2 0.0536
1 0 2 0.0430
2 -1 -1 0.0485
2 0 1 0.0357
-2 -1 1 0.0663
-1 0 2 0.0429
-1 0 -2 0.0405
-1 1 -1 0.0499
-1 2 0 0.0585
-2 1 1 0.0570
-1 -1 -2 0.0626
-2 -1 -2 0.0536
1 2 -2 0.0552
-2 -1 -1 0.0558

_exptl_crystal_preparation       
'Overnight reaction of one equivalence of TPymT with one equivalence of potassium graphite and three equivalence of {UO2Cl2(THF)2}, followed by filtration, concentration of filtrate and kept at -20oC for two days, leads to the formation of dark blue colour needle shape crystals.,Magnetic properties'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.0001 -1.0001 -0.0100 -0.0223 0.0346
0.0002 -0.0001 1.0001 0.0100 0.0223 -0.0346
0.0004 -1.0004 2.0000 0.0548 0.0822 -0.0530
-0.0004 1.0004 -2.0000 -0.0548 -0.0822 0.0530
0.0002 -1.0002 0.9999 0.0448 0.0599 -0.0184
-0.0001 -1.0001 -0.0002 0.0348 0.0376 0.0161
-0.0003 -2.0001 -1.0005 0.0595 0.0529 0.0669
0.0003 2.0001 1.0005 -0.0595 -0.0529 -0.0669
-0.0003 -1.0000 -1.0003 0.0248 0.0153 0.0507
-0.9999 2.0008 -0.9993 -0.1306 -0.0788 0.0039
-1.0001 2.0009 -1.9995 -0.1406 -0.1011 0.0384
-1.0002 1.0008 -1.9997 -0.1059 -0.0635 0.0546
0.9998 -0.0004 -0.0004 0.0510 -0.0187 -0.0016
-0.9998 0.0004 0.0004 -0.0510 0.0187 0.0016
1.0001 -2.0009 1.9995 0.1406 0.1011 -0.0384
1.0002 -0.0007 1.9999 0.0711 0.0259 -0.0707
1.9993 -1.0009 -1.0011 0.1269 -0.0221 0.0476
1.9998 -0.0010 0.9994 0.1121 -0.0151 -0.0377
-1.9994 -0.9993 1.0007 -0.0573 0.0973 -0.0153
-0.9993 0.0002 2.0006 -0.0310 0.0633 -0.0676
-1.0002 0.0007 -1.9999 -0.0711 -0.0259 0.0707
-1.0000 1.0007 -0.9995 -0.0958 -0.0412 0.0200
-0.9997 2.0007 0.0008 -0.1206 -0.0565 -0.0307
-1.9993 1.0009 1.0011 -0.1269 0.0221 -0.0476
-1.0003 -0.9994 -2.0001 -0.0363 0.0117 0.0869
-2.0001 -0.9990 -1.9997 -0.0874 0.0304 0.0884
0.9995 2.0000 -2.0002 -0.0385 -0.1385 0.0353
-1.9999 -0.9991 -0.9996 -0.0773 0.0527 0.0539

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70525
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2792
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00 101.00   1.00   35.00    --   17.00  47.00 140.00  120
  2  ω    -67.00  53.00   1.00   35.00    --   17.00 -47.00  -8.00  120
  3  ω    -42.00  23.00   1.00   35.00    --  -16.45 -77.00  90.00   65
  4  ω    -15.00  30.00   1.00   35.00    --  -16.45 -99.00 -90.00   45
  5  ω   -113.00 -61.00   1.00   35.00    --  -16.45-178.00 120.00   52
  6  ω    -42.00  23.00   1.00   35.00    --  -16.45 -77.00 150.00   65
  7  ω    -42.00  23.00   1.00   35.00    --  -16.45 -77.00  30.00   65
  8  ω    -42.00  56.00   1.00   35.00    --   17.00 -77.00 -90.00   98
  9  ω    -67.00  54.00   1.00   35.00    --   17.00 -57.00  30.00  121
 10  ω     39.00 113.00   1.00   35.00    --   17.00 178.00   0.00   74
 11  ω    -15.00  54.00   1.00   35.00    --   17.00 -99.00-180.00   69
 12  ω    -20.00 101.00   1.00   35.00    --   17.00  38.00   0.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510492000
_diffrn_orient_matrix_UB_12      -0.0347776000
_diffrn_orient_matrix_UB_13      0.0100009000
_diffrn_orient_matrix_UB_21      -0.0187009000
_diffrn_orient_matrix_UB_22      -0.0376035000
_diffrn_orient_matrix_UB_23      0.0222782000
_diffrn_orient_matrix_UB_31      -0.0015801000
_diffrn_orient_matrix_UB_32      -0.0161382000
_diffrn_orient_matrix_UB_33      -0.0345841000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12339
_reflns_number_total             15702
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (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         2.164
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         15702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      0.991
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          
'Solvent mask has been done while refining and resulted in 2.25 THF solvent molecules squeezed,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15)
;
_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
U1 U 0.12622(2) 0.78194(2) 0.61140(2) 0.02011(5) Uani 1 1 d . . . . .
U2 U -0.19906(2) 0.53148(2) 0.59361(2) 0.02032(5) Uani 1 1 d . . . . .
U3 U 0.30051(2) 0.27241(2) 0.73167(2) 0.02075(5) Uani 1 1 d . . . . .
Cl1 Cl 0.27841(11) 0.84712(10) 0.62426(8) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00379(10) 0.96647(9) 0.61010(7) 0.0283(3) Uani 1 1 d . . . . .
Cl3 Cl -0.38828(10) 0.66431(10) 0.55514(8) 0.0354(3) Uani 1 1 d . . . . .
Cl4 Cl -0.28841(12) 0.39762(12) 0.60266(13) 0.0666(6) Uani 1 1 d . . . . .
Cl5 Cl 0.33475(10) 0.07632(9) 0.79442(8) 0.0337(3) Uani 1 1 d . . . . .
Cl6 Cl 0.48542(10) 0.22597(10) 0.79793(8) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.1380(3) 0.8056(2) 0.50766(18) 0.0258(8) Uani 1 1 d . . . . .
O2 O 0.1178(3) 0.7470(3) 0.71467(19) 0.0311(8) Uani 1 1 d . . . . .
O3 O -0.1700(3) 0.5327(3) 0.4947(2) 0.0365(9) Uani 1 1 d . . . . .
O4 O -0.2149(3) 0.5271(3) 0.6944(2) 0.0359(9) Uani 1 1 d . . . . .
O5 O 0.3446(3) 0.2468(3) 0.6411(2) 0.0327(9) Uani 1 1 d . . . . .
O6 O 0.2480(3) 0.3011(3) 0.81920(19) 0.0305(8) Uani 1 1 d . . . . .
N1 N -0.0594(3) 0.7958(3) 0.5629(2) 0.0202(9) Uani 1 1 d . . . . .
N2 N -0.1718(3) 0.7084(3) 0.5535(2) 0.0214(9) Uani 1 1 d . . . . .
N3 N -0.0212(3) 0.5310(3) 0.6245(2) 0.0213(9) Uani 1 1 d . . . . .
N4 N -0.0446(3) 0.3556(3) 0.6308(2) 0.0219(9) Uani 1 1 d . . . . .
N5 N 0.1289(3) 0.2635(3) 0.6856(2) 0.0238(9) Uani 1 1 d . . . . .
N6 N 0.1539(3) 0.4397(3) 0.6713(2) 0.0205(9) Uani 1 1 d . . . . .
N7 N 0.3461(3) 0.4351(3) 0.6690(2) 0.0267(10) Uani 1 1 d . . . . .
N8 N 0.2841(3) 0.6156(3) 0.6246(2) 0.0262(9) Uani 1 1 d . . . . .
N9 N 0.0922(3) 0.6194(3) 0.6245(2) 0.0247(9) Uani 1 1 d . . . . .
C1 C -0.0005(4) 0.6160(4) 0.6119(3) 0.0239(11) Uani 1 1 d . . . . .
C2 C -0.0825(4) 0.7118(3) 0.5755(3) 0.0210(10) Uani 1 1 d . . . . .
C3 C -0.1300(4) 0.8819(4) 0.5210(3) 0.0252(11) Uani 1 1 d . . . . .
H3 H -0.116267 0.942876 0.510190 0.030 Uiso 1 1 calc R U . . .
C4 C -0.2224(4) 0.8853(4) 0.4930(3) 0.0268(11) Uani 1 1 d . . . . .
H4 H -0.271343 0.946898 0.462008 0.032 Uiso 1 1 calc R U . . .
C5 C -0.2414(4) 0.7965(4) 0.5114(3) 0.0249(11) Uani 1 1 d . . . . .
H5 H -0.305342 0.797335 0.493839 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0595(4) 0.4431(4) 0.6547(3) 0.0241(11) Uani 1 1 d . . . . .
C7 C 0.0465(4) 0.3489(3) 0.6591(3) 0.0196(10) Uani 1 1 d . . . . .
C8 C -0.0503(4) 0.2678(4) 0.6248(3) 0.0275(12) Uani 1 1 d . . . . .
H8 H -0.112346 0.268505 0.603861 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0303(4) 0.1785(4) 0.6479(3) 0.0291(12) Uani 1 1 d . . . . .
H9 H 0.025667 0.117840 0.641931 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1185(4) 0.1784(4) 0.6802(3) 0.0258(11) Uani 1 1 d . . . . .
H10 H 0.173880 0.115911 0.699199 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1677(4) 0.5287(4) 0.6520(3) 0.0260(11) Uani 1 1 d . . . . .
C12 C 0.2719(4) 0.5265(3) 0.6513(3) 0.0192(10) Uani 1 1 d . . . . .
C13 C 0.4414(4) 0.4323(4) 0.6532(4) 0.0441(15) Uani 1 1 d . . . . .
H13 H 0.496590 0.369053 0.664171 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4599(5) 0.5204(5) 0.6211(4) 0.0571(19) Uani 1 1 d . . . . .
H14 H 0.526849 0.518278 0.607198 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3810(4) 0.6107(4) 0.6094(3) 0.0411(15) Uani 1 1 d . . . . .
H15 H 0.394342 0.671717 0.590208 0.049 Uiso 1 1 calc R U . . .
K1 K 0.59021(9) 0.99785(9) 0.79351(6) 0.0307(3) Uani 1 1 d . . . . .
O7 O 0.5268(3) 0.8596(3) 0.7462(3) 0.0500(11) Uani 1 1 d . . . . .
O8 O 0.6063(3) 0.9836(3) 0.6322(2) 0.0452(11) Uani 1 1 d . . . . .
O9 O 0.6853(3) 1.1082(3) 0.6818(2) 0.0421(10) Uani 1 1 d . . . . .
O10 O 0.7537(3) 1.0514(3) 0.8435(2) 0.0431(10) Uani 1 1 d . . . . .
O11 O 0.6449(3) 0.9548(3) 0.9539(2) 0.0496(11) Uani 1 1 d . . . . .
O12 O 0.5689(4) 0.8219(3) 0.9070(2) 0.0517(11) Uani 1 1 d . . . . .
C16 C 0.5473(6) 0.8442(6) 0.6714(4) 0.061(2) Uani 1 1 d . . . . .
H16B H 0.500288 0.814416 0.655855 0.073 Uiso 1 1 calc R U . . .
H16A H 0.618705 0.797246 0.671926 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5323(5) 0.9441(6) 0.6144(4) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.539122 0.937129 0.559416 0.077 Uiso 1 1 calc R U . . .
H17B H 0.462384 0.991856 0.617445 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5932(5) 1.0828(5) 0.5838(3) 0.0533(18) Uani 1 1 d . . . . .
H18B H 0.529396 1.132440 0.595950 0.064 Uiso 1 1 calc R U . . .
H18A H 0.588162 1.085772 0.526660 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6828(5) 1.1066(5) 0.6012(3) 0.0534(18) Uani 1 1 d . . . . .
H19A H 0.746614 1.054919 0.591322 0.064 Uiso 1 1 calc R U . . .
H19B H 0.678226 1.173369 0.565605 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7769(5) 1.1162(5) 0.7052(4) 0.0462(16) Uani 1 1 d . . . . .
H20A H 0.790567 1.172007 0.665590 0.055 Uiso 1 1 calc R U . . .
H20B H 0.835284 1.052445 0.708200 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7650(5) 1.1367(5) 0.7854(4) 0.0504(17) Uani 1 1 d . . . . .
H21A H 0.826011 1.148555 0.800910 0.060 Uiso 1 1 calc R U . . .
H21B H 0.703974 1.198092 0.782942 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7353(5) 1.0695(6) 0.9193(4) 0.0554(19) Uani 1 1 d . . . . .
H22B H 0.669785 1.126539 0.916538 0.066 Uiso 1 1 calc R U . . .
H22A H 0.791203 1.086793 0.937384 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7303(6) 0.9744(6) 0.9762(4) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.794067 0.916752 0.975583 0.074 Uiso 1 1 calc R U . . .
H23B H 0.724289 0.981926 1.031022 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6348(7) 0.8677(5) 1.0083(4) 0.067(2) Uani 1 1 d . . . . .
H24B H 0.623319 0.878648 1.062008 0.080 Uiso 1 1 calc R U . . .
H24A H 0.698503 0.808388 1.012150 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5467(7) 0.8484(6) 0.9801(4) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.534242 0.792667 1.020633 0.090 Uiso 1 1 calc R U . . .
H25B H 0.484084 0.909834 0.971884 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4923(6) 0.7960(5) 0.8783(5) 0.065(2) Uani 1 1 d . . . . .
H26B H 0.425863 0.853109 0.870664 0.078 Uiso 1 1 calc R U . . .
H26A H 0.484745 0.736526 0.917679 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5204(6) 0.7724(6) 0.8024(5) 0.069(2) Uani 1 1 d . . . . .
H27A H 0.587240 0.715876 0.809780 0.083 Uiso 1 1 calc R U . . .
H27B H 0.468104 0.751526 0.782776 0.083 Uiso 1 1 calc R U . . .
O13 O 0.9746(4) 0.2314(4) 0.8218(3) 0.0678(14) Uani 1 1 d . . . . .
C28 C 1.0506(5) 0.1976(6) 0.8851(4) 0.0581(19) Uani 1 1 d . . . . .
H28B H 1.120019 0.178527 0.864729 0.070 Uiso 1 1 calc R U . . .
H28A H 1.045417 0.138035 0.925778 0.070 Uiso 1 1 calc R U . . .
C29 C 1.0306(6) 0.2859(6) 0.9209(4) 0.068(2) Uani 1 1 d . . . . .
H29A H 1.023766 0.265108 0.979113 0.082 Uiso 1 1 calc R U . . .
H29B H 1.086480 0.313479 0.910681 0.082 Uiso 1 1 calc R U . . .
C30 C 0.9310(8) 0.3623(7) 0.8779(6) 0.115(4) Uani 1 1 d . . . . .
H30A H 0.884305 0.393148 0.915431 0.138 Uiso 1 1 calc R U . . .
H30B H 0.943181 0.416532 0.835403 0.138 Uiso 1 1 calc R U . . .
C31 C 0.8876(6) 0.3022(5) 0.8432(4) 0.0606(19) Uani 1 1 d . . . . .
H31A H 0.850140 0.267867 0.883019 0.073 Uiso 1 1 calc R U . . .
H31B H 0.840443 0.345767 0.795915 0.073 Uiso 1 1 calc R U . . .
O14 O 0.1308(5) 0.2824(4) 0.2694(3) 0.0749(16) Uani 1 1 d . . . . .
C32 C 0.1547(6) 0.1873(5) 0.2548(4) 0.062(2) Uani 1 1 d . . . . .
H32B H 0.109373 0.152339 0.283316 0.075 Uiso 1 1 calc R U . . .
H32A H 0.226823 0.143923 0.272567 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1379(11) 0.2090(7) 0.1673(5) 0.130(5) Uani 1 1 d . . . . .
H33A H 0.191743 0.157428 0.147340 0.157 Uiso 1 1 calc R U . . .
H33B H 0.070354 0.207480 0.154179 0.157 Uiso 1 1 calc R U . . .
C34 C 0.1416(11) 0.3014(8) 0.1333(5) 0.146(5) Uani 1 1 d . . . . .
H34B H 0.085338 0.341099 0.091385 0.176 Uiso 1 1 calc R U . . .
H34A H 0.207897 0.295899 0.108893 0.176 Uiso 1 1 calc R U . . .
C35 C 0.1301(14) 0.3502(8) 0.1995(5) 0.205(9) Uani 1 1 d . . . . .
H35A H 0.187158 0.374835 0.201129 0.246 Uiso 1 1 calc R U . . .
H35B H 0.064877 0.408896 0.190395 0.246 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
U1 Cl1 2.6638(12) . ?
U1 Cl2 2.6383(12) . ?
U1 O1 1.760(3) . ?
U1 O2 1.746(3) . ?
U1 N1 2.681(4) . ?
U1 N8 2.608(4) . ?
U1 N9 2.547(4) . ?
U2 Cl3 2.6489(13) . ?
U2 Cl4 2.6492(14) . ?
U2 O3 1.754(3) . ?
U2 O4 1.751(3) . ?
U2 N2 2.663(4) . ?
U2 N3 2.562(4) . ?
U2 N4 2.646(4) . ?
U3 Cl5 2.6614(13) . ?
U3 Cl6 2.6516(13) . ?
U3 O5 1.761(3) . ?
U3 O6 1.758(3) . ?
U3 N5 2.616(4) . ?
U3 N6 2.556(4) . ?
U3 N7 2.633(4) . ?
U3 K1 4.4964(12) 1_545 ?
Cl5 K1 3.3412(18) 1_545 ?
Cl6 K1 3.1686(18) 1_545 ?
N1 C2 1.344(5) . ?
N1 C3 1.333(6) . ?
N2 C2 1.342(6) . ?
N2 C5 1.345(6) . ?
N3 C1 1.340(6) . ?
N3 C6 1.364(6) . ?
N4 C7 1.345(6) . ?
N4 C8 1.352(6) . ?
N5 C7 1.348(6) . ?
N5 C10 1.338(6) . ?
N6 C6 1.343(6) . ?
N6 C11 1.341(6) . ?
N7 C12 1.336(6) . ?
N7 C13 1.338(6) . ?
N8 C12 1.335(6) . ?
N8 C15 1.350(6) . ?
N9 C1 1.343(6) . ?
N9 C11 1.346(6) . ?
C1 C2 1.458(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.445(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(8) . ?
C15 H15 0.9500 . ?
K1 O7 2.800(4) . ?
K1 O8 2.872(4) . ?
K1 O9 2.795(4) . ?
K1 O10 2.900(4) . ?
K1 O11 2.769(4) . ?
K1 O12 2.901(4) . ?
K1 C18 3.533(6) . ?
O7 C16 1.386(7) . ?
O7 C27 1.416(8) . ?
O8 C17 1.432(7) . ?
O8 C18 1.423(8) . ?
O9 C19 1.414(6) . ?
O9 C20 1.411(7) . ?
O10 C21 1.435(7) . ?
O10 C22 1.414(6) . ?
O11 C23 1.414(8) . ?
O11 C24 1.421(7) . ?
O12 C25 1.424(7) . ?
O12 C26 1.405(8) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 C17 1.482(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 C19 1.478(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.501(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 C23 1.501(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 C25 1.487(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 C27 1.464(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O13 C28 1.418(7) . ?
O13 C31 1.408(8) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 C29 1.523(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.487(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O14 C32 1.410(8) . ?
O14 C35 1.346(10) . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 C33 1.481(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.345(12) . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 C35 1.493(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 U1 N1 156.35(9) . . ?
Cl2 U1 Cl1 85.41(4) . . ?
Cl2 U1 N1 75.04(8) . . ?
O1 U1 Cl1 89.97(11) . . ?
O1 U1 Cl2 97.01(11) . . ?
O1 U1 N1 79.53(14) . . ?
O1 U1 N8 86.29(14) . . ?
O1 U1 N9 93.73(14) . . ?
O2 U1 Cl1 92.27(12) . . ?
O2 U1 Cl2 87.80(12) . . ?
O2 U1 O1 174.85(15) . . ?
O2 U1 N1 100.03(14) . . ?
O2 U1 N8 89.56(15) . . ?
O2 U1 N9 81.63(14) . . ?
N8 U1 Cl1 79.58(9) . . ?
N8 U1 Cl2 164.64(9) . . ?
N8 U1 N1 120.31(12) . . ?
N9 U1 Cl1 141.19(10) . . ?
N9 U1 Cl2 132.16(10) . . ?
N9 U1 N1 61.37(12) . . ?
N9 U1 N8 62.18(13) . . ?
Cl3 U2 Cl4 83.49(4) . . ?
Cl3 U2 N2 77.08(9) . . ?
Cl4 U2 N2 159.35(9) . . ?
O3 U2 Cl3 94.57(13) . . ?
O3 U2 Cl4 91.21(13) . . ?
O3 U2 N2 83.52(15) . . ?
O3 U2 N3 90.72(15) . . ?
O3 U2 N4 84.63(15) . . ?
O4 U2 Cl3 90.51(13) . . ?
O4 U2 Cl4 91.99(13) . . ?
O4 U2 O3 174.28(17) . . ?
O4 U2 N2 95.07(14) . . ?
O4 U2 N3 83.73(15) . . ?
O4 U2 N4 91.52(15) . . ?
N3 U2 Cl3 138.14(9) . . ?
N3 U2 Cl4 137.97(9) . . ?
N3 U2 N2 62.30(12) . . ?
N3 U2 N4 62.07(12) . . ?
N4 U2 Cl3 159.77(9) . . ?
N4 U2 Cl4 76.33(9) . . ?
N4 U2 N2 122.73(12) . . ?
Cl5 U3 K1 47.60(3) . 1_545 ?
Cl6 U3 Cl5 84.05(4) . . ?
Cl6 U3 K1 43.81(3) . 1_545 ?
O5 U3 Cl5 89.05(12) . . ?
O5 U3 Cl6 95.22(12) . . ?
O5 U3 N5 85.07(15) . . ?
O5 U3 N6 97.15(14) . . ?
O5 U3 N7 81.58(15) . . ?
O5 U3 K1 73.20(12) . 1_545 ?
O6 U3 Cl5 91.76(11) . . ?
O6 U3 Cl6 88.61(12) . . ?
O6 U3 O5 176.15(16) . . ?
O6 U3 N5 91.38(14) . . ?
O6 U3 N6 79.85(14) . . ?
O6 U3 N7 98.98(14) . . ?
O6 U3 K1 110.05(11) . 1_545 ?
N5 U3 Cl5 79.60(9) . . ?
N5 U3 Cl6 163.65(9) . . ?
N5 U3 N7 119.90(12) . . ?
N5 U3 K1 121.72(9) . 1_545 ?
N6 U3 Cl5 140.59(9) . . ?
N6 U3 Cl6 133.52(9) . . ?
N6 U3 N5 62.37(12) . . ?
N6 U3 N7 61.72(12) . . ?
N6 U3 K1 168.41(8) . 1_545 ?
N7 U3 Cl5 157.18(10) . . ?
N7 U3 Cl6 76.19(9) . . ?
N7 U3 K1 109.59(9) . 1_545 ?
U3 Cl5 K1 96.36(4) . 1_545 ?
U3 Cl6 K1 100.79(4) . 1_545 ?
C2 N1 U1 119.9(3) . . ?
C3 N1 U1 123.5(3) . . ?
C3 N1 C2 116.4(4) . . ?
C2 N2 U2 119.0(3) . . ?
C2 N2 C5 116.3(4) . . ?
C5 N2 U2 124.7(3) . . ?
C1 N3 U2 122.9(3) . . ?
C1 N3 C6 115.4(4) . . ?
C6 N3 U2 121.7(3) . . ?
C7 N4 U2 120.2(3) . . ?
C7 N4 C8 115.5(4) . . ?
C8 N4 U2 124.3(3) . . ?
C7 N5 U3 120.2(3) . . ?
C10 N5 U3 123.9(3) . . ?
C10 N5 C7 115.7(4) . . ?
C6 N6 U3 121.9(3) . . ?
C11 N6 U3 122.0(3) . . ?
C11 N6 C6 116.1(4) . . ?
C12 N7 U3 119.8(3) . . ?
C12 N7 C13 116.7(4) . . ?
C13 N7 U3 123.5(3) . . ?
C12 N8 U1 119.3(3) . . ?
C12 N8 C15 115.4(4) . . ?
C15 N8 U1 125.2(3) . . ?
C1 N9 U1 124.2(3) . . ?
C1 N9 C11 115.2(4) . . ?
C11 N9 U1 120.3(3) . . ?
N3 C1 N9 125.0(4) . . ?
N3 C1 C2 117.7(4) . . ?
N9 C1 C2 117.1(4) . . ?
N1 C2 C1 116.5(4) . . ?
N2 C2 N1 125.7(4) . . ?
N2 C2 C1 117.7(4) . . ?
N1 C3 H3 119.0 . . ?
N1 C3 C4 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 H4 121.1 . . ?
N2 C5 C4 121.6(5) . . ?
N2 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N3 C6 C7 118.2(4) . . ?
N6 C6 N3 123.5(4) . . ?
N6 C6 C7 117.8(4) . . ?
N4 C7 N5 126.4(4) . . ?
N4 C7 C6 116.5(4) . . ?
N5 C7 C6 116.9(4) . . ?
N4 C8 H8 119.0 . . ?
N4 C8 C9 122.0(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
N5 C10 C9 122.1(5) . . ?
N5 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N6 C11 N9 124.5(4) . . ?
N6 C11 C12 117.5(4) . . ?
N9 C11 C12 117.5(4) . . ?
N7 C12 C11 116.6(4) . . ?
N8 C12 N7 126.5(4) . . ?
N8 C12 C11 116.4(4) . . ?
N7 C13 H13 119.8 . . ?
N7 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
N8 C15 C14 121.5(5) . . ?
N8 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
Cl5 K1 U3 36.03(2) 1_565 1_565 ?
Cl5 K1 C18 94.72(12) 1_565 . ?
Cl6 K1 U3 35.40(3) 1_565 1_565 ?
Cl6 K1 Cl5 66.18(4) 1_565 1_565 ?
Cl6 K1 C18 89.26(12) 1_565 . ?
O7 K1 U3 100.13(10) . 1_565 ?
O7 K1 Cl5 72.16(10) . 1_565 ?
O7 K1 Cl6 135.49(10) . 1_565 ?
O7 K1 O8 59.03(13) . . ?
O7 K1 O10 149.58(13) . . ?
O7 K1 O12 57.66(13) . . ?
O7 K1 C18 79.03(15) . . ?
O8 K1 U3 93.07(9) . 1_565 ?
O8 K1 Cl5 97.35(9) . 1_565 ?
O8 K1 Cl6 111.12(10) . 1_565 ?
O8 K1 O10 111.87(12) . . ?
O8 K1 O12 113.82(13) . . ?
O8 K1 C18 22.81(14) . . ?
O9 K1 U3 87.83(9) . 1_565 ?
O9 K1 Cl5 120.61(10) . 1_565 ?
O9 K1 Cl6 73.91(9) . 1_565 ?
O9 K1 O7 117.39(12) . . ?
O9 K1 O8 58.59(12) . . ?
O9 K1 O10 59.23(12) . . ?
O9 K1 O12 157.23(13) . . ?
O9 K1 C18 41.82(14) . . ?
O10 K1 U3 109.63(8) . 1_565 ?
O10 K1 Cl5 137.50(9) . 1_565 ?
O10 K1 Cl6 74.60(9) . 1_565 ?
O10 K1 O12 112.36(13) . . ?
O10 K1 C18 100.64(14) . . ?
O11 K1 U3 108.15(9) . 1_565 ?
O11 K1 Cl5 101.27(10) . 1_565 ?
O11 K1 Cl6 86.14(9) . 1_565 ?
O11 K1 O7 117.42(14) . . ?
O11 K1 O8 158.64(13) . . ?
O11 K1 O9 118.30(13) . . ?
O11 K1 O10 59.25(13) . . ?
O11 K1 O12 59.87(13) . . ?
O11 K1 C18 159.87(16) . . ?
O12 K1 U3 114.67(9) . 1_565 ?
O12 K1 Cl5 80.47(10) . 1_565 ?
O12 K1 Cl6 126.43(9) . 1_565 ?
O12 K1 C18 135.93(15) . . ?
C18 K1 U3 78.11(11) . 1_565 ?
C16 O7 K1 120.2(4) . . ?
C16 O7 C27 111.7(5) . . ?
C27 O7 K1 121.3(4) . . ?
C17 O8 K1 109.3(3) . . ?
C18 O8 K1 105.7(3) . . ?
C18 O8 C17 114.5(5) . . ?
C19 O9 K1 119.5(3) . . ?
C20 O9 K1 119.3(3) . . ?
C20 O9 C19 112.1(4) . . ?
C21 O10 K1 111.4(3) . . ?
C22 O10 K1 109.5(3) . . ?
C22 O10 C21 111.8(5) . . ?
C23 O11 K1 119.3(4) . . ?
C23 O11 C24 111.7(5) . . ?
C24 O11 K1 119.2(4) . . ?
C25 O12 K1 105.8(4) . . ?
C26 O12 K1 110.2(4) . . ?
C26 O12 C25 113.2(6) . . ?
O7 C16 H16B 110.3 . . ?
O7 C16 H16A 110.3 . . ?
O7 C16 C17 107.3(6) . . ?
H16B C16 H16A 108.5 . . ?
C17 C16 H16B 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O8 C17 C16 110.7(5) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
K1 C18 H18B 76.6 . . ?
K1 C18 H18A 160.4 . . ?
O8 C18 K1 51.5(2) . . ?
O8 C18 H18B 110.1 . . ?
O8 C18 H18A 110.1 . . ?
O8 C18 C19 108.0(5) . . ?
H18B C18 H18A 108.4 . . ?
C19 C18 K1 84.7(3) . . ?
C19 C18 H18B 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O9 C19 C18 109.5(5) . . ?
O9 C19 H19A 109.8 . . ?
O9 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O9 C20 H20A 110.0 . . ?
O9 C20 H20B 110.0 . . ?
O9 C20 C21 108.4(5) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
O10 C21 C20 109.4(5) . . ?
O10 C21 H21A 109.8 . . ?
O10 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O10 C22 H22B 110.2 . . ?
O10 C22 H22A 110.2 . . ?
O10 C22 C23 107.5(5) . . ?
H22B C22 H22A 108.5 . . ?
C23 C22 H22B 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O11 C23 C22 110.0(5) . . ?
O11 C23 H23A 109.7 . . ?
O11 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O11 C24 H24B 109.8 . . ?
O11 C24 H24A 109.8 . . ?
O11 C24 C25 109.3(6) . . ?
H24B C24 H24A 108.3 . . ?
C25 C24 H24B 109.8 . . ?
C25 C24 H24A 109.8 . . ?
O12 C25 C24 109.3(6) . . ?
O12 C25 H25A 109.8 . . ?
O12 C25 H25B 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
O12 C26 H26B 109.8 . . ?
O12 C26 H26A 109.8 . . ?
O12 C26 C27 109.4(6) . . ?
H26B C26 H26A 108.2 . . ?
C27 C26 H26B 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O7 C27 C26 108.8(5) . . ?
O7 C27 H27A 109.9 . . ?
O7 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C31 O13 C28 106.4(5) . . ?
O13 C28 H28B 110.5 . . ?
O13 C28 H28A 110.5 . . ?
O13 C28 C29 106.3(6) . . ?
H28B C28 H28A 108.7 . . ?
C29 C28 H28B 110.5 . . ?
C29 C28 H28A 110.5 . . ?
C28 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 103.2(6) . . ?
C30 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C29 C30 H30A 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 C29 104.1(7) . . ?
C31 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
O13 C31 C30 103.5(7) . . ?
O13 C31 H31A 111.1 . . ?
O13 C31 H31B 111.1 . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
C35 O14 C32 107.9(6) . . ?
O14 C32 H32B 110.6 . . ?
O14 C32 H32A 110.6 . . ?
O14 C32 C33 105.5(6) . . ?
H32B C32 H32A 108.8 . . ?
C33 C32 H32B 110.6 . . ?
C33 C32 H32A 110.6 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 C32 107.8(8) . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34B 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 C35 105.3(8) . . ?
H34B C34 H34A 108.8 . . ?
C35 C34 H34B 110.7 . . ?
C35 C34 H34A 110.7 . . ?
O14 C35 C34 109.5(8) . . ?
O14 C35 H35A 109.8 . . ?
O14 C35 H35B 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 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
U1 N1 C2 N2 -179.3(3) . . . . ?
U1 N1 C2 C1 -3.2(5) . . . . ?
U1 N1 C3 C4 176.0(3) . . . . ?
U1 N8 C12 N7 -172.8(4) . . . . ?
U1 N8 C12 C11 15.1(5) . . . . ?
U1 N8 C15 C14 177.2(5) . . . . ?
U1 N9 C1 N3 -174.5(3) . . . . ?
U1 N9 C1 C2 10.9(6) . . . . ?
U1 N9 C11 N6 170.4(3) . . . . ?
U1 N9 C11 C12 -17.7(6) . . . . ?
U2 N2 C2 N1 -176.7(3) . . . . ?
U2 N2 C2 C1 7.3(5) . . . . ?
U2 N2 C5 C4 179.7(3) . . . . ?
U2 N3 C1 N9 -177.5(3) . . . . ?
U2 N3 C1 C2 -2.9(6) . . . . ?
U2 N3 C6 N6 179.7(3) . . . . ?
U2 N3 C6 C7 8.1(6) . . . . ?
U2 N4 C7 N5 175.0(3) . . . . ?
U2 N4 C7 C6 -10.4(5) . . . . ?
U2 N4 C8 C9 -177.2(4) . . . . ?
U3 N5 C7 N4 177.1(3) . . . . ?
U3 N5 C7 C6 2.5(5) . . . . ?
U3 N5 C10 C9 -173.1(4) . . . . ?
U3 N6 C6 N3 178.1(3) . . . . ?
U3 N6 C6 C7 -10.3(6) . . . . ?
U3 N6 C11 N9 -175.9(4) . . . . ?
U3 N6 C11 C12 12.1(6) . . . . ?
U3 N7 C12 N8 175.1(3) . . . . ?
U3 N7 C12 C11 -12.8(5) . . . . ?
U3 N7 C13 C14 -179.4(5) . . . . ?
N1 C3 C4 C5 1.7(7) . . . . ?
N3 C1 C2 N1 -179.5(4) . . . . ?
N3 C1 C2 N2 -3.1(7) . . . . ?
N3 C6 C7 N4 1.8(6) . . . . ?
N3 C6 C7 N5 176.9(4) . . . . ?
N4 C8 C9 C10 1.8(7) . . . . ?
N6 C6 C7 N4 -170.3(4) . . . . ?
N6 C6 C7 N5 4.9(6) . . . . ?
N6 C11 C12 N7 0.9(6) . . . . ?
N6 C11 C12 N8 173.8(4) . . . . ?
N7 C13 C14 C15 3.3(10) . . . . ?
N9 C1 C2 N1 -4.5(6) . . . . ?
N9 C1 C2 N2 171.9(4) . . . . ?
N9 C11 C12 N7 -171.6(4) . . . . ?
N9 C11 C12 N8 1.3(6) . . . . ?
C1 N3 C6 N6 0.1(7) . . . . ?
C1 N3 C6 C7 -171.4(4) . . . . ?
C1 N9 C11 N6 -4.2(7) . . . . ?
C1 N9 C11 C12 167.7(4) . . . . ?
C2 N1 C3 C4 0.9(7) . . . . ?
C2 N2 C5 C4 -1.0(7) . . . . ?
C3 N1 C2 N2 -4.0(7) . . . . ?
C3 N1 C2 C1 172.1(4) . . . . ?
C3 C4 C5 N2 -1.6(7) . . . . ?
C5 N2 C2 N1 4.0(7) . . . . ?
C5 N2 C2 C1 -172.0(4) . . . . ?
C6 N3 C1 N9 2.0(7) . . . . ?
C6 N3 C1 C2 176.6(4) . . . . ?
C6 N6 C11 N9 6.1(7) . . . . ?
C6 N6 C11 C12 -165.8(4) . . . . ?
C7 N4 C8 C9 1.6(7) . . . . ?
C7 N5 C10 C9 1.5(7) . . . . ?
C8 N4 C7 N5 -3.8(7) . . . . ?
C8 N4 C7 C6 170.8(4) . . . . ?
C8 C9 C10 N5 -3.4(7) . . . . ?
C10 N5 C7 N4 2.3(7) . . . . ?
C10 N5 C7 C6 -172.3(4) . . . . ?
C11 N6 C6 N3 -3.9(7) . . . . ?
C11 N6 C6 C7 167.7(4) . . . . ?
C11 N9 C1 N3 -0.1(7) . . . . ?
C11 N9 C1 C2 -174.8(4) . . . . ?
C12 N7 C13 C14 0.7(9) . . . . ?
C12 N8 C15 C14 -0.1(8) . . . . ?
C13 N7 C12 N8 -5.0(7) . . . . ?
C13 N7 C12 C11 167.0(5) . . . . ?
C13 C14 C15 N8 -3.7(10) . . . . ?
C15 N8 C12 N7 4.7(7) . . . . ?
C15 N8 C12 C11 -167.4(5) . . . . ?
K1 O7 C16 C17 -39.2(7) . . . . ?
K1 O7 C27 C26 32.2(8) . . . . ?
K1 O8 C17 C16 -57.4(6) . . . . ?
K1 O8 C18 C19 67.6(5) . . . . ?
K1 O9 C19 C18 24.7(7) . . . . ?
K1 O9 C20 C21 -43.4(6) . . . . ?
K1 O10 C21 C20 -53.1(5) . . . . ?
K1 O10 C22 C23 59.0(5) . . . . ?
K1 O11 C23 C22 36.8(6) . . . . ?
K1 O11 C24 C25 -31.7(7) . . . . ?
K1 O12 C25 C24 -63.0(6) . . . . ?
K1 O12 C26 C27 60.3(6) . . . . ?
K1 C18 C19 O9 -16.8(4) . . . . ?
O7 C16 C17 O8 65.2(7) . . . . ?
O8 C18 C19 O9 -63.4(6) . . . . ?
O9 C20 C21 O10 64.4(6) . . . . ?
O10 C22 C23 O11 -64.9(7) . . . . ?
O11 C24 C25 O12 65.8(7) . . . . ?
O12 C26 C27 O7 -61.7(8) . . . . ?
C16 O7 C27 C26 -176.5(6) . . . . ?
C17 O8 C18 K1 120.4(5) . . . . ?
C17 O8 C18 C19 -172.0(5) . . . . ?
C18 O8 C17 C16 -175.8(5) . . . . ?
C19 O9 C20 C21 169.7(5) . . . . ?
C20 O9 C19 C18 171.5(5) . . . . ?
C21 O10 C22 C23 -177.0(5) . . . . ?
C22 O10 C21 C20 -176.0(5) . . . . ?
C23 O11 C24 C25 -177.6(6) . . . . ?
C24 O11 C23 C22 -177.4(5) . . . . ?
C25 O12 C26 C27 178.6(6) . . . . ?
C26 O12 C25 C24 176.2(6) . . . . ?
C27 O7 C16 C17 169.1(6) . . . . ?
O13 C28 C29 C30 6.9(8) . . . . ?
C28 O13 C31 C30 41.5(8) . . . . ?
C28 C29 C30 C31 17.3(9) . . . . ?
C29 C30 C31 O13 -35.9(9) . . . . ?
C31 O13 C28 C29 -30.3(7) . . . . ?
O14 C32 C33 C34 20.8(13) . . . . ?
C32 O14 C35 C34 7.0(15) . . . . ?
C32 C33 C34 C35 -16.1(16) . . . . ?
C33 C34 C35 O14 6.2(18) . . . . ?
C35 O14 C32 C33 -16.5(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 -0.868 0.003 0.000 808.0 183.1 '4.5 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id MKS-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 2.131
_oxdiff_exptl_absorpt_empirical_full_min 0.698
_chemical_properties_physical    Air-sensitive,Light-sensitive
