# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_KDME2UdbCOT2
_database_code_depnum_ccdc_archive 'CCDC 2371693'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University 
United States of America
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-17-07
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 K O4 U'
_chemical_formula_sum            'C40 H44 K O4 U'
_chemical_formula_weight         865.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         UC32H24K
_chemical_oxdiff_usercomment     UdbCOT2KDME3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.50500(10)
_cell_length_b                   22.4291(2)
_cell_length_c                   14.54230(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.7560(10)
_cell_angle_gamma                90
_cell_volume                     3422.46(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20916
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9970
_cell_measurement_theta_min      3.9280
_shelx_estimated_absorpt_T_max   0.471
_shelx_estimated_absorpt_T_min   0.294
_exptl_absorpt_coefficient_mu    14.754
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -5 1 0.0250
1 5 -1 0.0324
-1 1 1 0.0447
0 -2 1 0.0359
1 2 1 0.0425
0 2 1 0.0467
-1 0 5 0.0470
0 -5 -2 0.0418
0 1 0 0.0313
-2 1 0 0.0315
-1 1 -1 0.0405
-2 -2 -1 0.0293
-1 1 -2 0.0398
0 -1 -1 0.0440
2 4 -9 0.0350
1 1 -2 0.0338
1 -2 -1 0.0349
1 -5 0 0.0357
4 5 -1 0.0317

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_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
-1.0011 -4.9958 1.0005 0.0218 0.0380 0.3838
1.0011 4.9958 -1.0005 -0.0218 -0.0380 -0.3838
-0.9995 0.9996 1.0002 0.0415 0.1851 -0.0005
-0.0002 -1.9968 0.9999 0.0919 -0.0144 0.1463
1.0010 2.0014 0.9993 0.1654 -0.0422 -0.1552
0.0009 2.0001 0.9997 0.1051 0.0837 -0.1098
-0.9983 0.0070 4.9996 0.4324 0.2993 0.1366
-0.0021 -4.9995 -1.9994 -0.2136 -0.1919 0.2837
0.0003 0.9992 -0.0001 0.0033 0.0245 -0.0640
-2.0000 0.9966 0.0007 -0.1173 0.2764 0.0266
-1.0003 0.9962 -0.9995 -0.1555 0.1158 -0.0369
-2.0012 -2.0028 -0.9989 -0.2257 0.1682 0.2005
-1.0006 0.9946 -1.9993 -0.2541 0.0811 -0.0552
-0.0006 -1.0009 -0.9998 -0.1018 -0.0592 0.0458
1.6403 4.0702 -8.8726 -0.7619 -0.4142 -0.4980
0.9997 0.9972 -2.0001 -0.1335 -0.1708 -0.1459
0.9992 -1.9988 -1.0001 -0.0448 -0.2096 0.0645
0.9988 -4.9948 -0.0001 0.0438 -0.2485 0.2748
4.0015 4.9998 -1.0017 0.1591 -0.4158 -0.5198

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.335
_diffrn_reflns_theta_min         3.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -20.00   0.50    1.34    --  -91.75  45.00-180.00   66
  2  ω   -121.00 -34.00   0.50    0.43    --  -46.85 -28.00   1.00  174
  3  ω   -166.00 -78.00   0.50    1.34    --  -91.75 -28.00   1.00  176
  4  ω    -41.00  27.00   0.50    0.43    --  -46.85  28.00 163.00  136
  5  ω    -27.00  40.00   0.50    0.43    --   46.85 -28.00   1.00  134
  6  ω    -24.00  62.00   0.50    0.43    --   46.85 -57.00   0.00  172
  7  ω    -26.00  46.00   0.50    0.43    --   46.85 -37.00-120.00  144
  8  ω    100.00 153.00   0.50    1.34    --  113.25 125.00 120.00  106
  9  ω     42.00  67.00   0.50    1.34    --  113.25 -61.00  90.00   50
 10  ω     48.00  83.00   0.50    1.34    --  113.25 -77.00 150.00   70
 11  ω     42.00  77.00   0.50    1.34    --  113.25 -77.00  60.00   70
 12  ω     42.00  67.00   0.50    1.34    --  113.25 -61.00 150.00   50
 13  ω     44.00  90.00   0.50    1.34    --  113.25 -77.00   0.00   92
 14  ω     42.00  69.00   0.50    1.34    --  113.25 -61.00  60.00   54
 15  ω     42.00  69.00   0.50    1.34    --  113.25 -61.00 -30.00   54
 16  ω     42.00  69.00   0.50    1.34    --  113.25 -61.00 -90.00   54
 17  ω     44.00  90.00   0.50    1.34    --  113.25 -77.00-150.00   92
 18  ω     42.00  69.00   0.50    1.34    --  113.25 -61.00-120.00   54
 19  ω     42.00  93.00   0.50    1.34    --  113.25 -77.00 -60.00  102
 20  ω     42.00  69.00   0.50    1.34    --  113.25 -61.00 120.00   54
 21  ω     43.00  69.00   0.50    1.34    --  113.25 -61.00   0.00   52
 22  ω     45.00  96.00   0.50    1.34    --  113.25 -94.00 -60.00  102
 23  ω     77.00 103.00   0.50    1.34    --  113.25-125.00 -30.00   52
 24  ω     45.00  71.00   0.50    1.34    --  113.25-125.00 -30.00   52
 25  ω     62.00 106.00   0.50    1.34    --  113.25-125.00 -60.00   88
 26  ω     44.00 108.00   0.50    1.34    --  113.25-125.00 -90.00  128
 27  ω     36.00  93.00   0.50    0.43    --   46.85-125.00-180.00  114
 28  ω    101.00 169.00   0.50    1.34    --  113.25  15.00  60.00  136
 29  ω     35.00 121.00   0.50    0.43    --   46.85  28.00 163.00  172
 30  ω    101.00 178.00   0.50    1.34    --  113.25  28.00 163.00  154
 31  ω    118.00 156.00   0.50    1.34    --  113.25  77.00  90.00   76
 32  ω    101.00 178.00   0.50    1.34    --  113.25  30.00 -90.00  154
 33  ω    130.00 178.00   0.50    1.34    --  113.25  77.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603180000
_diffrn_orient_matrix_UB_12      0.0032907000
_diffrn_orient_matrix_UB_13      0.0985274000
_diffrn_orient_matrix_UB_21      -0.1259432000
_diffrn_orient_matrix_UB_22      0.0245737000
_diffrn_orient_matrix_UB_23      0.0346757000
_diffrn_orient_matrix_UB_31      -0.0452430000
_diffrn_orient_matrix_UB_32      -0.0640739000
_diffrn_orient_matrix_UB_33      0.0183685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6392
_reflns_number_total             7388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.098
_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)+(0.0419P)²+10.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O2B(0.665) H40a(0.665) H40b(0.665) H40c(0.665) H40d(0.335)
 H40e(0.335) H40f(0.335) O2A(0.335) H38a(0.665) H38b(0.665) H38c(0.335)
 H38d(0.335)
3.a Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C34(H34a,H34b), C37(H37a,H37b), C38(H38a,H38b), C38(H38c,H38d)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C14(H14), C15(H15), C20(H20),
 C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C39(H39a,H39b,H39c), C40(H40a,H40b,
 H40c), C40(H40d,H40e,H40f)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.50048(2) 0.49778(2) 0.75373(2) 0.01515(7) Uani 1 1 d . . . . .
K1 K 0.59686(9) 0.30481(4) 0.64755(6) 0.02619(19) Uani 1 1 d . . . . .
O4 O 0.8360(4) 0.2648(2) 0.6721(3) 0.0665(15) Uani 1 1 d . . . . .
C16 C 0.4065(4) 0.42058(18) 0.6118(3) 0.0182(7) Uani 1 1 d . . . . .
C1 C 0.5358(4) 0.43626(18) 0.5961(3) 0.0188(7) Uani 1 1 d . . . . .
H1 H 0.542(4) 0.453(2) 0.538(3) 0.014(11) Uiso 1 1 d . . . . .
C2 C 0.6569(4) 0.43809(18) 0.6432(3) 0.0177(7) Uani 1 1 d . . . . .
H2 H 0.723(5) 0.453(2) 0.596(4) 0.028(13) Uiso 1 1 d . . . . .
C3 C 0.7150(4) 0.42421(18) 0.7321(3) 0.0188(8) Uani 1 1 d . . . . .
C4 C 0.8502(4) 0.43738(19) 0.7393(3) 0.0231(8) Uani 1 1 d . . . . .
H4 H 0.889159 0.452413 0.686447 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8113(6) 0.2168(3) 0.5275(5) 0.0576(17) Uani 1 1 d . . . . .
H33A H 0.860277 0.203607 0.474662 0.069 Uiso 1 1 calc R U . . .
H33B H 0.764895 0.181732 0.550236 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9239(4) 0.4295(2) 0.8171(3) 0.0292(9) Uani 1 1 d . . . . .
H5 H 1.012497 0.437959 0.817483 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8998(5) 0.2380(2) 0.6003(4) 0.0349(11) Uani 1 1 d . . . . .
H34A H 0.951160 0.204112 0.625059 0.042 Uiso 1 1 calc R U . . .
H34B H 0.958849 0.267309 0.574403 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8688(5) 0.4085(2) 0.8978(3) 0.0289(10) Uani 1 1 d . . . . .
H6 H 0.919966 0.402969 0.952811 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6403(7) 0.2393(3) 0.4244(4) 0.062(2) Uani 1 1 d . . . . .
H35A H 0.587036 0.206739 0.445960 0.092 Uiso 1 1 calc R U . . .
H35B H 0.689735 0.225090 0.373250 0.092 Uiso 1 1 calc R U . . .
H35C H 0.585874 0.272541 0.403380 0.092 Uiso 1 1 calc R U . . .
C7 C 0.7422(4) 0.3965(2) 0.8961(3) 0.0243(9) Uani 1 1 d . . . . .
H7 H 0.706686 0.383416 0.951416 0.029 Uiso 1 1 calc R U . . .
C36 C 0.9128(6) 0.2741(3) 0.7518(4) 0.0459(14) Uani 1 1 d . . . . .
H36A H 0.987266 0.297892 0.736904 0.069 Uiso 1 1 calc R U . . .
H36B H 0.941017 0.235563 0.777195 0.069 Uiso 1 1 calc R U . . .
H36C H 0.864036 0.295354 0.797346 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6582(4) 0.40232(19) 0.8149(3) 0.0197(8) Uani 1 1 d . . . . .
C9 C 0.5282(4) 0.38713(18) 0.8307(3) 0.0201(8) Uani 1 1 d . . . . .
H9 H 0.524(5) 0.375(2) 0.895(4) 0.029(14) Uiso 1 1 d . . . . .
C10 C 0.4082(4) 0.38563(18) 0.7831(3) 0.0202(8) Uani 1 1 d . . . . .
H10 H 0.345(5) 0.375(2) 0.826(3) 0.022(12) Uiso 1 1 d . . . . .
C11 C 0.3501(4) 0.39773(18) 0.6940(3) 0.0173(8) Uani 1 1 d . . . . .
C12 C 0.2147(4) 0.3867(2) 0.6872(3) 0.0239(8) Uani 1 1 d . . . . .
H12 H 0.175575 0.372286 0.740429 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1397(4) 0.3957(2) 0.6103(3) 0.0285(10) Uani 1 1 d . . . . .
C14 C 0.1936(4) 0.4194(2) 0.5310(3) 0.0257(9) Uani 1 1 d . . . . .
H14 H 0.141770 0.426883 0.476904 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3199(4) 0.43149(18) 0.5331(3) 0.0209(8) Uani 1 1 d . . . . .
H15 H 0.353897 0.448170 0.479442 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3541(4) 0.59193(19) 0.6827(3) 0.0199(8) Uani 1 1 d . . . . .
C17 C 0.4850(4) 0.60654(18) 0.6708(3) 0.0192(8) Uani 1 1 d . . . . .
H17 H 0.495(5) 0.619(3) 0.611(4) 0.036(15) Uiso 1 1 d . . . . .
C18 C 0.6044(4) 0.60556(18) 0.7201(3) 0.0207(8) Uani 1 1 d . . . . .
H18 H 0.676(5) 0.614(2) 0.675(3) 0.023(12) Uiso 1 1 d . . . . .
C19 C 0.6581(4) 0.59127(19) 0.8099(3) 0.0202(8) Uani 1 1 d . . . . .
C20 C 0.7951(4) 0.5933(2) 0.8171(3) 0.0273(9) Uani 1 1 d . . . . .
H20 H 0.838598 0.603913 0.763658 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8664(5) 0.5811(3) 0.8952(3) 0.0339(11) Uani 1 1 d . . . . .
H21 H 0.956754 0.583573 0.895690 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8047(4) 0.5647(2) 0.9761(3) 0.0321(10) Uani 1 1 d . . . . .
H22 H 0.853035 0.556193 1.031428 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6754(4) 0.5613(2) 0.9732(3) 0.0256(9) Uani 1 1 d . . . . .
H23 H 0.635760 0.549848 1.027848 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5940(4) 0.57396(19) 0.8920(3) 0.0215(8) Uani 1 1 d . . . . .
C25 C 0.4616(4) 0.56442(18) 0.9058(3) 0.0207(8) Uani 1 1 d . . . . .
H25 H 0.452(4) 0.551(2) 0.967(3) 0.016(11) Uiso 1 1 d . . . . .
C26 C 0.3431(4) 0.56252(19) 0.8557(3) 0.0209(8) Uani 1 1 d . . . . .
H26 H 0.276(5) 0.548(2) 0.902(4) 0.032(14) Uiso 1 1 d . . . . .
C27 C 0.2916(4) 0.57064(18) 0.7637(3) 0.0201(8) Uani 1 1 d . . . . .
C28 C 0.1599(4) 0.5535(2) 0.7505(3) 0.0282(9) Uani 1 1 d . . . . .
H28 H 0.118288 0.537977 0.801928 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0916(4) 0.5582(2) 0.6696(3) 0.0304(10) Uani 1 1 d . . . . .
H29 H 0.004689 0.546359 0.665243 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1506(4) 0.5809(2) 0.5914(3) 0.0273(9) Uani 1 1 d . . . . .
H30 H 0.103463 0.585229 0.534408 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2747(4) 0.59633(18) 0.5990(3) 0.0221(8) Uani 1 1 d . . . . .
H31 H 0.312611 0.611125 0.545559 0.026 Uiso 1 1 calc R U . . .
O1 O 0.3748(4) 0.25376(18) 0.5941(3) 0.0427(9) Uani 1 1 d . . . . .
C39 C 0.3029(6) 0.2647(2) 0.5112(4) 0.0381(12) Uani 1 1 d . . . . .
H39A H 0.235293 0.293512 0.522520 0.057 Uiso 1 1 calc R U . . .
H39B H 0.264858 0.227340 0.488349 0.057 Uiso 1 1 calc R U . . .
H39C H 0.358797 0.280888 0.465247 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3194(5) 0.2133(2) 0.6531(4) 0.0367(11) Uani 1 1 d . . . . .
H37A H 0.321044 0.173035 0.625164 0.044 Uiso 1 1 calc R U . . .
H37B H 0.229041 0.224381 0.659582 0.044 Uiso 1 1 calc R U . . .
O2B O 0.5144(5) 0.2129(3) 0.7494(3) 0.0305(11) Uani 0.665 1 d . . P A -2
C40 C 0.5621(7) 0.2170(3) 0.8425(4) 0.0565(18) Uani 1 1 d . . . . .
H40A H 0.655224 0.213544 0.844869 0.085 Uiso 0.665 1 calc R U P A -2
H40B H 0.526138 0.184666 0.878481 0.085 Uiso 0.665 1 calc R U P A -2
H40C H 0.537834 0.255472 0.868252 0.085 Uiso 0.665 1 calc R U P A -2
H40D H 0.617977 0.189030 0.811876 0.085 Uiso 0.335 1 calc R U P A 2
H40E H 0.518293 0.196053 0.890994 0.085 Uiso 0.335 1 calc R U P A 2
H40F H 0.613195 0.249599 0.869776 0.085 Uiso 0.335 1 calc R U P A 2
O2A O 0.4638(10) 0.2422(5) 0.7722(6) 0.0271(19) Uani 0.335 1 d . . P A 2
C38 C 0.3828(6) 0.2109(4) 0.7438(5) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.350956 0.244589 0.780157 0.080 Uiso 0.665 1 calc R U P A -2
H38B H 0.356009 0.173715 0.773972 0.080 Uiso 0.665 1 calc R U P A -2
H38C H 0.314229 0.214013 0.787874 0.080 Uiso 0.335 1 calc R U P A 2
H38D H 0.417207 0.169943 0.750196 0.080 Uiso 0.335 1 calc R U P A 2
O3 O 0.7254(5) 0.2589(2) 0.4982(3) 0.0593(13) Uani 1 1 d . . . . .
H13 H 0.050(5) 0.386(2) 0.614(4) 0.035(14) 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
U1 C1 2.716(4) . ?
U1 C2 2.707(4) . ?
U1 C9 2.732(4) . ?
U1 C10 2.737(4) . ?
U1 C32 2.782(4) . ?
U1 C17 2.723(4) . ?
U1 C18 2.707(4) . ?
U1 C19 2.770(4) . ?
U1 C24 2.782(4) . ?
U1 C25 2.717(4) . ?
U1 C26 2.697(4) . ?
U1 C27 2.746(4) . ?
K1 O4 2.675(4) . ?
K1 C16 3.303(4) . ?
K1 C1 3.101(4) . ?
K1 C2 3.056(4) . ?
K1 C3 3.175(4) . ?
K1 C8 3.312(4) . ?
K1 C9 3.348(4) . ?
K1 C10 3.387(4) . ?
K1 O1 2.680(4) . ?
K1 O2B 2.705(5) . ?
K1 O2A 2.730(9) . ?
K1 O3 2.808(4) . ?
O4 C34 1.403(6) . ?
O4 C36 1.396(6) . ?
C16 C1 1.431(5) . ?
C16 C11 1.453(6) . ?
C16 C15 1.449(5) . ?
C1 H1 0.93(5) . ?
C1 C2 1.416(6) . ?
C2 H2 1.05(5) . ?
C2 C3 1.437(5) . ?
C3 C4 1.449(5) . ?
C3 C8 1.454(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.351(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.455(8) . ?
C33 O3 1.360(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.355(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 O3 1.433(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.446(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 C9 1.436(6) . ?
C9 H9 0.98(5) . ?
C9 C10 1.409(6) . ?
C10 H10 0.96(5) . ?
C10 C11 1.432(6) . ?
C11 C12 1.443(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(6) . ?
C13 C14 1.414(7) . ?
C13 H13 0.97(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(6) . ?
C15 H15 0.9500 . ?
C32 C17 1.433(6) . ?
C32 C27 1.457(6) . ?
C32 C31 1.445(6) . ?
C17 H17 0.93(6) . ?
C17 C18 1.415(6) . ?
C18 H18 1.04(5) . ?
C18 C19 1.433(6) . ?
C19 C20 1.439(6) . ?
C19 C24 1.452(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.419(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.453(6) . ?
C24 C25 1.431(6) . ?
C25 H25 0.95(5) . ?
C25 C26 1.412(6) . ?
C26 H26 1.05(5) . ?
C26 C27 1.430(6) . ?
C27 C28 1.440(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.353(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.416(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.348(6) . ?
C31 H31 0.9500 . ?
O1 C39 1.413(6) . ?
O1 C37 1.396(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.449(8) . ?
O2B C40 1.423(7) . ?
O2B O2A 0.917(11) . ?
O2B C38 1.382(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C40 O2A 1.527(11) . ?
O2A C38 1.164(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 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
C1 U1 C9 82.42(12) . . ?
C1 U1 C10 74.25(12) . . ?
C1 U1 C32 99.64(12) . . ?
C1 U1 C17 95.10(12) . . ?
C1 U1 C19 121.95(12) . . ?
C1 U1 C24 149.81(12) . . ?
C1 U1 C25 176.95(11) . . ?
C1 U1 C27 119.27(12) . . ?
C2 U1 C1 30.28(12) . . ?
C2 U1 C9 74.82(12) . . ?
C2 U1 C10 82.40(12) . . ?
C2 U1 C32 119.69(12) . . ?
C2 U1 C17 101.83(12) . . ?
C2 U1 C19 100.25(12) . . ?
C2 U1 C24 121.98(12) . . ?
C2 U1 C25 151.01(12) . . ?
C2 U1 C27 146.64(12) . . ?
C9 U1 C10 29.86(12) . . ?
C9 U1 C32 152.60(13) . . ?
C9 U1 C19 121.08(13) . . ?
C9 U1 C24 103.58(12) . . ?
C9 U1 C27 126.07(12) . . ?
C10 U1 C32 124.20(13) . . ?
C10 U1 C19 149.41(13) . . ?
C10 U1 C24 124.55(12) . . ?
C10 U1 C27 104.41(12) . . ?
C17 U1 C9 176.54(11) . . ?
C17 U1 C10 151.48(13) . . ?
C17 U1 C32 30.14(12) . . ?
C17 U1 C19 58.30(13) . . ?
C17 U1 C24 77.37(12) . . ?
C17 U1 C27 57.27(12) . . ?
C18 U1 C1 103.21(12) . . ?
C18 U1 C2 94.17(12) . . ?
C18 U1 C9 148.13(13) . . ?
C18 U1 C10 176.46(11) . . ?
C18 U1 C32 58.37(13) . . ?
C18 U1 C17 30.20(12) . . ?
C18 U1 C19 30.31(12) . . ?
C18 U1 C24 56.68(12) . . ?
C18 U1 C25 74.54(12) . . ?
C18 U1 C27 78.95(12) . . ?
C19 U1 C32 81.19(15) . . ?
C19 U1 C24 30.33(12) . . ?
C24 U1 C32 88.39(13) . . ?
C25 U1 C9 100.58(12) . . ?
C25 U1 C10 108.08(12) . . ?
C25 U1 C32 77.45(12) . . ?
C25 U1 C17 81.93(12) . . ?
C25 U1 C19 56.96(12) . . ?
C25 U1 C24 30.13(12) . . ?
C25 U1 C27 58.50(13) . . ?
C26 U1 C1 148.16(13) . . ?
C26 U1 C2 176.44(11) . . ?
C26 U1 C9 108.66(12) . . ?
C26 U1 C10 100.25(12) . . ?
C26 U1 C32 56.85(12) . . ?
C26 U1 C17 74.70(12) . . ?
C26 U1 C18 83.21(12) . . ?
C26 U1 C19 78.69(13) . . ?
C26 U1 C24 58.42(13) . . ?
C26 U1 C25 30.24(13) . . ?
C26 U1 C27 30.45(12) . . ?
C27 U1 C32 30.56(12) . . ?
C27 U1 C19 90.11(13) . . ?
C27 U1 C24 81.46(13) . . ?
O4 K1 C16 147.37(14) . . ?
O4 K1 C1 122.22(15) . . ?
O4 K1 C2 97.90(14) . . ?
O4 K1 C3 83.34(13) . . ?
O4 K1 C8 88.57(11) . . ?
O4 K1 C9 108.38(11) . . ?
O4 K1 C10 132.34(11) . . ?
O4 K1 O1 133.95(14) . . ?
O4 K1 O2B 89.68(17) . . ?
O4 K1 O2A 104.3(3) . . ?
O4 K1 O3 59.79(13) . . ?
C16 K1 C8 72.03(10) . . ?
C16 K1 C9 62.61(10) . . ?
C16 K1 C10 45.93(10) . . ?
C1 K1 C16 25.58(10) . . ?
C1 K1 C3 50.50(11) . . ?
C1 K1 C8 65.17(11) . . ?
C1 K1 C9 67.52(10) . . ?
C1 K1 C10 60.77(10) . . ?
C2 K1 C16 49.60(10) . . ?
C2 K1 C1 26.58(10) . . ?
C2 K1 C3 26.58(10) . . ?
C2 K1 C8 48.41(10) . . ?
C2 K1 C9 61.93(10) . . ?
C2 K1 C10 67.40(10) . . ?
C3 K1 C16 67.69(10) . . ?
C3 K1 C8 25.80(10) . . ?
C3 K1 C9 47.29(10) . . ?
C3 K1 C10 63.38(10) . . ?
C8 K1 C9 24.90(10) . . ?
C8 K1 C10 46.97(10) . . ?
C9 K1 C10 24.15(10) . . ?
O1 K1 C16 77.20(11) . . ?
O1 K1 C1 99.74(12) . . ?
O1 K1 C2 126.12(12) . . ?
O1 K1 C3 142.32(12) . . ?
O1 K1 C8 129.12(13) . . ?
O1 K1 C9 104.39(12) . . ?
O1 K1 C10 82.64(12) . . ?
O1 K1 O2B 62.37(12) . . ?
O1 K1 O2A 60.4(2) . . ?
O1 K1 O3 93.63(14) . . ?
O2B K1 C16 118.56(14) . . ?
O2B K1 C1 142.05(15) . . ?
O2B K1 C2 145.93(14) . . ?
O2B K1 C3 124.06(13) . . ?
O2B K1 C8 99.02(14) . . ?
O2B K1 C9 84.12(14) . . ?
O2B K1 C10 82.95(14) . . ?
O2B K1 O2A 19.4(2) . . ?
O2B K1 O3 108.81(16) . . ?
O2A K1 C16 100.6(2) . . ?
O2A K1 C1 122.8(3) . . ?
O2A K1 C2 129.0(2) . . ?
O2A K1 C3 112.3(2) . . ?
O2A K1 C8 86.5(2) . . ?
O2A K1 C9 67.6(2) . . ?
O2A K1 C10 63.7(3) . . ?
O2A K1 O3 127.3(3) . . ?
O3 K1 C16 118.47(11) . . ?
O3 K1 C1 105.31(12) . . ?
O3 K1 C2 103.63(13) . . ?
O3 K1 C3 114.56(13) . . ?
O3 K1 C8 136.62(13) . . ?
O3 K1 C9 161.40(13) . . ?
O3 K1 C10 164.39(12) . . ?
C34 O4 K1 121.6(3) . . ?
C36 O4 K1 124.2(3) . . ?
C36 O4 C34 113.8(4) . . ?
U1 C16 K1 100.28(11) . . ?
C1 C16 U1 70.5(2) . . ?
C1 C16 K1 69.3(2) . . ?
C1 C16 C11 130.2(4) . . ?
C1 C16 C15 113.4(3) . . ?
C11 C16 U1 76.0(2) . . ?
C11 C16 K1 82.0(2) . . ?
C15 C16 U1 131.0(3) . . ?
C15 C16 K1 127.6(3) . . ?
C15 C16 C11 116.3(4) . . ?
U1 C1 K1 108.32(13) . . ?
U1 C1 H1 125(3) . . ?
K1 C1 H1 126(3) . . ?
C16 C1 U1 79.7(2) . . ?
C16 C1 K1 85.1(2) . . ?
C16 C1 H1 111(3) . . ?
C2 C1 U1 74.5(2) . . ?
C2 C1 K1 74.9(2) . . ?
C2 C1 C16 140.1(4) . . ?
C2 C1 H1 109(3) . . ?
U1 C2 K1 109.86(13) . . ?
U1 C2 H2 132(3) . . ?
K1 C2 H2 118(3) . . ?
C1 C2 U1 75.2(2) . . ?
C1 C2 K1 78.5(2) . . ?
C1 C2 H2 108(3) . . ?
C1 C2 C3 139.6(4) . . ?
C3 C2 U1 79.5(2) . . ?
C3 C2 K1 81.3(2) . . ?
C3 C2 H2 113(3) . . ?
U1 C3 K1 103.70(12) . . ?
C2 C3 U1 70.5(2) . . ?
C2 C3 K1 72.1(2) . . ?
C2 C3 C4 113.2(4) . . ?
C2 C3 C8 130.1(4) . . ?
C4 C3 U1 131.1(3) . . ?
C4 C3 K1 124.3(3) . . ?
C4 C3 C8 116.7(4) . . ?
C8 C3 U1 75.1(2) . . ?
C8 C3 K1 82.4(2) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(4) . . ?
C5 C4 H4 118.2 . . ?
K1 C33 H33A 157.0 . . ?
K1 C33 H33B 86.7 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 K1 81.8(3) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
O3 C33 K1 48.4(3) . . ?
O3 C33 H33A 109.0 . . ?
O3 C33 H33B 109.0 . . ?
O3 C33 C34 113.1(5) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
O4 C34 C33 111.7(5) . . ?
O4 C34 H34A 109.3 . . ?
O4 C34 H34B 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
C6 C7 H7 118.1 . . ?
C6 C7 C8 123.9(4) . . ?
C8 C7 H7 118.1 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
U1 C8 K1 100.31(12) . . ?
C3 C8 U1 75.0(2) . . ?
C3 C8 K1 71.8(2) . . ?
C7 C8 U1 130.7(3) . . ?
C7 C8 K1 129.0(3) . . ?
C7 C8 C3 116.6(4) . . ?
C9 C8 U1 71.5(2) . . ?
C9 C8 K1 79.0(2) . . ?
C9 C8 C3 130.1(4) . . ?
C9 C8 C7 113.3(4) . . ?
U1 C9 K1 101.42(12) . . ?
U1 C9 H9 130(3) . . ?
K1 C9 H9 129(3) . . ?
C8 C9 U1 78.6(2) . . ?
C8 C9 K1 76.1(2) . . ?
C8 C9 H9 108(3) . . ?
C10 C9 U1 75.2(2) . . ?
C10 C9 K1 79.5(2) . . ?
C10 C9 C8 139.6(4) . . ?
C10 C9 H9 112(3) . . ?
U1 C10 K1 100.34(12) . . ?
U1 C10 H10 126(3) . . ?
K1 C10 H10 134(3) . . ?
C9 C10 U1 74.9(2) . . ?
C9 C10 K1 76.3(2) . . ?
C9 C10 H10 108(3) . . ?
C9 C10 C11 140.6(4) . . ?
C11 C10 U1 79.8(2) . . ?
C11 C10 K1 79.1(2) . . ?
C11 C10 H10 111(3) . . ?
U1 C11 K1 97.21(12) . . ?
C16 C11 U1 74.4(2) . . ?
C16 C11 K1 73.1(2) . . ?
C10 C11 U1 70.6(2) . . ?
C10 C11 K1 76.6(2) . . ?
C10 C11 C16 129.7(4) . . ?
C10 C11 C12 113.9(4) . . ?
C12 C11 U1 133.2(3) . . ?
C12 C11 K1 129.6(3) . . ?
C12 C11 C16 116.4(4) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.4(4) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 117(3) . . ?
C14 C13 H13 123(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C16 C15 H15 117.9 . . ?
C14 C15 C16 124.2(4) . . ?
C14 C15 H15 117.9 . . ?
C17 C32 U1 72.6(2) . . ?
C17 C32 C27 130.2(4) . . ?
C17 C32 C31 113.7(4) . . ?
C27 C32 U1 73.3(2) . . ?
C31 C32 U1 130.6(3) . . ?
C31 C32 C27 116.1(4) . . ?
U1 C17 H17 134(4) . . ?
C32 C17 U1 77.2(2) . . ?
C32 C17 H17 110(4) . . ?
C18 C17 U1 74.3(2) . . ?
C18 C17 C32 140.2(4) . . ?
C18 C17 H17 110(4) . . ?
U1 C18 H18 126(3) . . ?
C17 C18 U1 75.5(2) . . ?
C17 C18 H18 109(3) . . ?
C17 C18 C19 140.0(4) . . ?
C19 C18 U1 77.3(2) . . ?
C19 C18 H18 111(3) . . ?
C18 C19 U1 72.4(2) . . ?
C18 C19 C20 114.1(4) . . ?
C18 C19 C24 129.1(4) . . ?
C20 C19 U1 128.9(3) . . ?
C20 C19 C24 116.8(4) . . ?
C24 C19 U1 75.3(2) . . ?
C19 C20 H20 117.8 . . ?
C21 C20 C19 124.3(4) . . ?
C21 C20 H20 117.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 117.9 . . ?
C22 C23 C24 124.2(4) . . ?
C24 C23 H23 117.9 . . ?
C19 C24 U1 74.4(2) . . ?
C19 C24 C23 116.3(4) . . ?
C23 C24 U1 129.9(3) . . ?
C25 C24 U1 72.4(2) . . ?
C25 C24 C19 130.4(4) . . ?
C25 C24 C23 113.3(4) . . ?
U1 C25 H25 128(3) . . ?
C24 C25 U1 77.5(2) . . ?
C24 C25 H25 109(3) . . ?
C26 C25 U1 74.1(2) . . ?
C26 C25 C24 140.4(4) . . ?
C26 C25 H25 110(3) . . ?
U1 C26 H26 129(3) . . ?
C25 C26 U1 75.6(2) . . ?
C25 C26 H26 107(3) . . ?
C25 C26 C27 139.8(4) . . ?
C27 C26 U1 76.6(2) . . ?
C27 C26 H26 114(3) . . ?
C32 C27 U1 76.1(2) . . ?
C26 C27 U1 72.9(2) . . ?
C26 C27 C32 129.3(4) . . ?
C26 C27 C28 114.1(4) . . ?
C28 C27 U1 126.9(3) . . ?
C28 C27 C32 116.6(4) . . ?
C27 C28 H28 117.9 . . ?
C29 C28 C27 124.1(4) . . ?
C29 C28 H28 117.9 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C32 C31 H31 117.7 . . ?
C30 C31 C32 124.6(4) . . ?
C30 C31 H31 117.7 . . ?
C39 O1 K1 126.5(3) . . ?
C37 O1 K1 118.9(3) . . ?
C37 O1 C39 114.6(4) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C37 H37A 108.9 . . ?
O1 C37 H37B 108.9 . . ?
O1 C37 C38 113.3(4) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C40 O2B K1 111.4(4) . . ?
O2A O2B K1 81.8(7) . . ?
O2A O2B C40 78.2(7) . . ?
O2A O2B C38 56.6(8) . . ?
C38 O2B K1 109.7(4) . . ?
C38 O2B C40 111.4(6) . . ?
K1 C40 H40A 86.0 . . ?
K1 C40 H40B 155.5 . . ?
K1 C40 H40C 81.5 . . ?
K1 C40 H40D 84.5 . . ?
K1 C40 H40E 157.9 . . ?
K1 C40 H40F 80.2 . . ?
O2B C40 K1 46.3(3) . . ?
O2B C40 H40A 109.5 . . ?
O2B C40 H40B 109.5 . . ?
O2B C40 H40C 109.5 . . ?
O2B C40 H40D 73.6 . . ?
O2B C40 H40E 119.8 . . ?
O2B C40 H40F 126.4 . . ?
O2B C40 O2A 36.0(4) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40A C40 H40D 49.3 . . ?
H40A C40 H40E 116.1 . . ?
H40A C40 H40F 61.2 . . ?
H40B C40 H40C 109.5 . . ?
H40B C40 H40D 91.4 . . ?
H40B C40 H40E 19.2 . . ?
H40B C40 H40F 123.6 . . ?
H40C C40 H40D 155.5 . . ?
H40C C40 H40E 90.4 . . ?
H40C C40 H40F 48.3 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
O2A C40 K1 48.7(4) . . ?
O2A C40 H40A 134.0 . . ?
O2A C40 H40B 111.5 . . ?
O2A C40 H40C 75.4 . . ?
O2A C40 H40D 109.5 . . ?
O2A C40 H40E 109.5 . . ?
O2A C40 H40F 109.5 . . ?
O2B O2A K1 78.7(7) . . ?
O2B O2A C40 65.8(7) . . ?
O2B O2A C38 82.3(10) . . ?
C40 O2A K1 106.5(5) . . ?
C38 O2A K1 117.6(7) . . ?
C38 O2A C40 118.2(9) . . ?
K1 C38 H38A 89.7 . . ?
K1 C38 H38B 154.8 . . ?
K1 C38 H38C 137.2 . . ?
K1 C38 H38D 111.4 . . ?
C37 C38 K1 83.6(3) . . ?
C37 C38 H38A 107.8 . . ?
C37 C38 H38B 107.8 . . ?
C37 C38 H38C 105.6 . . ?
C37 C38 H38D 105.6 . . ?
O2B C38 K1 48.0(3) . . ?
O2B C38 C37 117.9(6) . . ?
O2B C38 H38A 107.8 . . ?
O2B C38 H38B 107.8 . . ?
O2B C38 H38C 135.7 . . ?
O2B C38 H38D 70.4 . . ?
O2A C38 K1 44.9(5) . . ?
O2A C38 C37 126.7(7) . . ?
O2A C38 O2B 41.1(6) . . ?
O2A C38 H38A 67.0 . . ?
O2A C38 H38B 124.7 . . ?
O2A C38 H38C 105.6 . . ?
O2A C38 H38D 105.6 . . ?
H38A C38 H38B 107.2 . . ?
H38A C38 H38C 47.5 . . ?
H38A C38 H38D 142.1 . . ?
H38B C38 H38C 62.6 . . ?
H38B C38 H38D 44.5 . . ?
H38C C38 H38D 106.1 . . ?
C33 O3 K1 110.4(4) . . ?
C33 O3 C35 113.8(5) . . ?
C35 O3 K1 112.7(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
U1 C16 C1 K1 109.64(10) . . . . ?
U1 C16 C1 C2 50.2(5) . . . . ?
U1 C16 C11 K1 -102.75(9) . . . . ?
U1 C16 C11 C10 -47.2(4) . . . . ?
U1 C16 C11 C12 130.9(4) . . . . ?
U1 C16 C15 C14 -97.0(5) . . . . ?
U1 C1 C2 K1 114.35(9) . . . . ?
U1 C1 C2 C3 52.9(5) . . . . ?
U1 C2 C3 K1 112.21(10) . . . . ?
U1 C2 C3 C4 -127.4(3) . . . . ?
U1 C2 C3 C8 49.2(4) . . . . ?
U1 C3 C4 C5 94.4(5) . . . . ?
U1 C3 C8 K1 106.43(9) . . . . ?
U1 C3 C8 C7 -128.3(4) . . . . ?
U1 C3 C8 C9 49.1(4) . . . . ?
U1 C8 C9 K1 104.93(9) . . . . ?
U1 C8 C9 C10 50.3(5) . . . . ?
U1 C9 C10 K1 104.89(9) . . . . ?
U1 C9 C10 C11 51.9(6) . . . . ?
U1 C10 C11 K1 102.73(9) . . . . ?
U1 C10 C11 C16 48.6(4) . . . . ?
U1 C10 C11 C12 -129.6(3) . . . . ?
U1 C11 C12 C13 93.9(5) . . . . ?
U1 C32 C17 C18 -45.1(5) . . . . ?
U1 C32 C27 C26 53.6(4) . . . . ?
U1 C32 C27 C28 -124.5(4) . . . . ?
U1 C32 C31 C30 88.3(5) . . . . ?
U1 C17 C18 C19 -48.7(6) . . . . ?
U1 C18 C19 C20 125.4(4) . . . . ?
U1 C18 C19 C24 -53.0(4) . . . . ?
U1 C19 C20 C21 -93.4(5) . . . . ?
U1 C19 C24 C23 127.2(4) . . . . ?
U1 C19 C24 C25 -49.5(4) . . . . ?
U1 C24 C25 C26 -44.9(6) . . . . ?
U1 C25 C26 C27 -47.8(6) . . . . ?
U1 C26 C27 C32 -54.8(4) . . . . ?
U1 C26 C27 C28 123.4(4) . . . . ?
U1 C27 C28 C29 -94.8(5) . . . . ?
K1 O4 C34 C33 -19.9(7) . . . . ?
K1 C16 C1 U1 -109.64(10) . . . . ?
K1 C16 C1 C2 -59.4(5) . . . . ?
K1 C16 C11 U1 102.75(9) . . . . ?
K1 C16 C11 C10 55.5(4) . . . . ?
K1 C16 C11 C12 -126.4(3) . . . . ?
K1 C16 C15 C14 97.8(4) . . . . ?
K1 C1 C2 U1 -114.35(9) . . . . ?
K1 C1 C2 C3 -61.4(5) . . . . ?
K1 C2 C3 U1 -112.21(10) . . . . ?
K1 C2 C3 C4 120.4(3) . . . . ?
K1 C2 C3 C8 -63.0(4) . . . . ?
K1 C3 C4 C5 -98.3(5) . . . . ?
K1 C3 C8 U1 -106.43(9) . . . . ?
K1 C3 C8 C7 125.2(4) . . . . ?
K1 C3 C8 C9 -57.3(4) . . . . ?
K1 C33 C34 O4 12.9(4) . . . . ?
K1 C33 O3 C35 -127.9(7) . . . . ?
K1 C8 C9 U1 -104.93(9) . . . . ?
K1 C8 C9 C10 -54.6(6) . . . . ?
K1 C9 C10 U1 -104.89(9) . . . . ?
K1 C9 C10 C11 -52.9(6) . . . . ?
K1 C10 C11 U1 -102.73(9) . . . . ?
K1 C10 C11 C16 -54.2(4) . . . . ?
K1 C10 C11 C12 127.7(3) . . . . ?
K1 C11 C12 C13 -88.6(5) . . . . ?
K1 O1 C37 C38 8.7(7) . . . . ?
K1 O2B C40 O2A 76.2(7) . . . . ?
K1 O2B O2A C40 -114.0(4) . . . . ?
K1 O2B O2A C38 120.2(5) . . . . ?
K1 O2B C38 C37 49.6(8) . . . . ?
K1 O2B C38 O2A -65.3(8) . . . . ?
K1 C40 O2A O2B 69.1(6) . . . . ?
K1 C40 O2A C38 135.0(13) . . . . ?
K1 O2A C38 C37 -19.0(14) . . . . ?
K1 O2A C38 O2B 73.0(8) . . . . ?
C16 C1 C2 U1 -51.7(5) . . . . ?
C16 C1 C2 K1 62.7(5) . . . . ?
C16 C1 C2 C3 1.2(10) . . . . ?
C16 C11 C12 C13 0.8(6) . . . . ?
C1 C16 C11 U1 48.6(4) . . . . ?
C1 C16 C11 K1 -54.1(4) . . . . ?
C1 C16 C11 C10 1.4(7) . . . . ?
C1 C16 C11 C12 179.5(4) . . . . ?
C1 C16 C15 C14 179.1(4) . . . . ?
C1 C2 C3 U1 -51.7(5) . . . . ?
C1 C2 C3 K1 60.5(5) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
C1 C2 C3 C8 -2.5(8) . . . . ?
C2 C3 C4 C5 178.2(4) . . . . ?
C2 C3 C8 U1 -47.6(4) . . . . ?
C2 C3 C8 K1 58.8(4) . . . . ?
C2 C3 C8 C7 -175.9(4) . . . . ?
C2 C3 C8 C9 1.5(8) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C8 C9 U1 -50.4(4) . . . . ?
C3 C8 C9 K1 54.6(4) . . . . ?
C3 C8 C9 C10 0.0(9) . . . . ?
C4 C3 C8 U1 128.9(3) . . . . ?
C4 C3 C8 K1 -124.7(3) . . . . ?
C4 C3 C8 C7 0.5(6) . . . . ?
C4 C3 C8 C9 178.0(4) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
C34 C33 O3 K1 -54.1(7) . . . . ?
C34 C33 O3 C35 178.0(6) . . . . ?
C6 C7 C8 U1 -94.7(5) . . . . ?
C6 C7 C8 K1 85.6(5) . . . . ?
C6 C7 C8 C3 -1.9(7) . . . . ?
C6 C7 C8 C9 -179.8(4) . . . . ?
C7 C8 C9 U1 127.2(3) . . . . ?
C7 C8 C9 K1 -127.9(3) . . . . ?
C7 C8 C9 C10 177.5(5) . . . . ?
C36 O4 C34 C33 166.7(6) . . . . ?
C8 C3 C4 C5 1.1(6) . . . . ?
C8 C9 C10 U1 -51.3(5) . . . . ?
C8 C9 C10 K1 53.6(5) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C9 C10 C11 U1 -50.6(6) . . . . ?
C9 C10 C11 K1 52.2(6) . . . . ?
C9 C10 C11 C16 -2.0(9) . . . . ?
C9 C10 C11 C12 179.8(5) . . . . ?
C10 C11 C12 C13 179.2(4) . . . . ?
C11 C16 C1 U1 -50.5(4) . . . . ?
C11 C16 C1 K1 59.1(4) . . . . ?
C11 C16 C1 C2 -0.3(8) . . . . ?
C11 C16 C15 C14 -2.9(6) . . . . ?
C11 C12 C13 C14 -2.6(7) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C15 C16 C1 U1 127.2(3) . . . . ?
C15 C16 C1 K1 -123.2(3) . . . . ?
C15 C16 C1 C2 177.4(5) . . . . ?
C15 C16 C11 U1 -129.1(3) . . . . ?
C15 C16 C11 K1 128.2(3) . . . . ?
C15 C16 C11 C10 -176.3(4) . . . . ?
C15 C16 C11 C12 1.8(5) . . . . ?
C32 C17 C18 U1 45.8(5) . . . . ?
C32 C17 C18 C19 -2.9(10) . . . . ?
C32 C27 C28 C29 -2.5(7) . . . . ?
C17 C32 C27 U1 -48.7(4) . . . . ?
C17 C32 C27 C26 4.9(8) . . . . ?
C17 C32 C27 C28 -173.2(4) . . . . ?
C17 C32 C31 C30 175.2(4) . . . . ?
C17 C18 C19 U1 48.2(5) . . . . ?
C17 C18 C19 C20 173.6(5) . . . . ?
C17 C18 C19 C24 -4.8(9) . . . . ?
C18 C19 C20 C21 -179.6(5) . . . . ?
C18 C19 C24 U1 51.9(4) . . . . ?
C18 C19 C24 C23 179.1(4) . . . . ?
C18 C19 C24 C25 2.4(8) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C19 C24 C25 U1 50.2(4) . . . . ?
C19 C24 C25 C26 5.3(9) . . . . ?
C20 C19 C24 U1 -126.4(4) . . . . ?
C20 C19 C24 C23 0.7(6) . . . . ?
C20 C19 C24 C25 -175.9(4) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 U1 91.2(5) . . . . ?
C22 C23 C24 C19 0.0(7) . . . . ?
C22 C23 C24 C25 177.3(4) . . . . ?
C23 C24 C25 U1 -126.6(3) . . . . ?
C23 C24 C25 C26 -171.4(5) . . . . ?
C24 C19 C20 C21 -1.0(7) . . . . ?
C24 C25 C26 U1 45.7(6) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C25 C26 C27 U1 47.5(5) . . . . ?
C25 C26 C27 C32 -7.3(9) . . . . ?
C25 C26 C27 C28 170.9(5) . . . . ?
C26 C27 C28 C29 179.0(4) . . . . ?
C27 C32 C17 U1 48.9(4) . . . . ?
C27 C32 C17 C18 3.8(9) . . . . ?
C27 C32 C31 C30 -1.7(6) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C31 C32 C17 U1 -127.4(3) . . . . ?
C31 C32 C17 C18 -172.5(5) . . . . ?
C31 C32 C27 U1 127.6(4) . . . . ?
C31 C32 C27 C26 -178.8(4) . . . . ?
C31 C32 C27 C28 3.0(6) . . . . ?
O1 C37 C38 K1 -6.0(5) . . . . ?
O1 C37 C38 O2B -40.7(9) . . . . ?
O1 C37 C38 O2A 7.4(14) . . . . ?
C39 O1 C37 C38 -169.6(6) . . . . ?
O2B C40 O2A K1 -69.1(6) . . . . ?
O2B C40 O2A C38 65.9(11) . . . . ?
O2B O2A C38 K1 -73.0(8) . . . . ?
O2B O2A C38 C37 -92.0(11) . . . . ?
C40 O2B O2A K1 114.0(3) . . . . ?
C40 O2B O2A C38 -125.7(6) . . . . ?
C40 O2B C38 K1 123.8(6) . . . . ?
C40 O2B C38 C37 173.5(6) . . . . ?
C40 O2B C38 O2A 58.6(8) . . . . ?
C40 O2A C38 K1 -130.1(14) . . . . ?
C40 O2A C38 C37 -149.2(8) . . . . ?
C40 O2A C38 O2B -57.2(9) . . . . ?
O2A O2B C40 K1 -76.2(7) . . . . ?
O2A O2B C38 K1 65.3(8) . . . . ?
O2A O2B C38 C37 114.9(10) . . . . ?
C38 O2B C40 K1 -122.9(7) . . . . ?
C38 O2B C40 O2A -46.7(8) . . . . ?
C38 O2B O2A K1 -120.2(5) . . . . ?
C38 O2B O2A C40 125.7(6) . . . . ?
O3 C33 C34 O4 50.6(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.622
_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_Kcrypt_UdbCOT2
_database_code_depnum_ccdc_archive 'CCDC 2371694'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University 
United States of America
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-17-07
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 U, C18 H36 K N2 O6'
_chemical_formula_sum            'C50 H60 K N2 O6 U'
_chemical_formula_weight         1062.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         UC50H60KN2O6
_chemical_oxdiff_usercomment     KcryptUdbCOT2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.17900(10)
_cell_length_b                   19.76760(10)
_cell_length_c                   18.17180(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.9300(10)
_cell_angle_gamma                90
_cell_volume                     4552.27(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63691
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.9220
_cell_measurement_theta_min      3.3640
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    11.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.0316
2 0 1 0.0238
0 -1 0 0.0684
-1 0 2 0.0355
1 0 -2 0.0211
0 1 1 0.0510
0 -1 -1 0.0523
1 -1 -1 0.0403
-1 1 1 0.0515
-1 -2 -2 0.0505
1 2 0 0.0595
1 -1 1 0.0384
0 1 -2 0.0453
0 -1 2 0.0359
1 0 1 0.0232
-1 -2 2 0.0464
2 0 -1 0.0210
0 0 1 0.0291
2 1 -2 0.0288
-2 -1 2 0.0423

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.055
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
-1.9990 -0.0026 -1.0014 -0.0141 -0.0720 0.2707
1.9980 0.0048 0.9987 0.0142 0.0717 -0.2705
0.0001 -0.9998 0.0002 0.0211 0.0722 0.0203
-1.0009 -0.0004 1.9981 -0.1774 0.0457 0.0223
0.9999 -0.0020 -1.9976 0.1774 -0.0456 -0.0221
-0.0008 1.0002 0.9995 -0.0893 -0.0395 -0.0655
-0.0004 -1.0007 -0.9995 0.0892 0.0395 0.0657
0.9991 -1.0010 -0.9979 0.1303 0.0593 -0.0470
-0.9991 1.0010 0.9979 -0.1303 -0.0593 0.0470
-1.0004 -2.0012 -2.0005 0.1374 0.0593 0.2441
1.0010 1.9985 -0.0010 -0.0009 -0.1246 -0.1534
0.9978 -0.9992 1.0021 -0.0061 0.1246 -0.1375
0.0012 0.9987 -1.9996 0.1152 -0.1376 0.0702
-0.0012 -0.9987 1.9996 -0.1152 0.1376 -0.0702
0.9989 0.0005 1.0008 -0.0270 0.0524 -0.1579
-1.0011 -1.9983 1.9993 -0.1353 0.1900 0.0628
1.9987 -0.0001 -0.9961 0.1503 0.0068 -0.1801
-0.0003 0.0004 0.9992 -0.0681 0.0327 -0.0452
1.9997 0.9990 -1.9963 0.1974 -0.0981 -0.1552
-1.9999 -0.9990 1.9959 -0.1974 0.0981 0.1552

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.346
_diffrn_reflns_theta_min         3.376
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  29.00   0.50    0.24    --  -46.85  19.00 -60.00  136
  2  ω    -47.00  26.00   0.50    0.24    --  -46.85  37.00 -30.00  146
  3  ω    -69.00  16.00   0.50    0.24    --  -46.85  77.00   0.00  170
  4  ω    -39.00  29.00   0.50    0.24    --  -46.85  19.00  60.00  136
  5  ω    -82.00 -15.00   0.50    0.24    --  -46.85 125.00-120.00  134
  6  ω    -62.00  26.00   0.50    0.24    --  -46.85  57.00-180.00  176
  7  ω   -119.00 -33.00   0.50    0.24    --  -46.85 -44.00 159.12  172
  8  ω     36.00  93.00   0.50    0.24    --   46.85-125.00-180.00  114
  9  ω     36.00  93.00   0.50    0.24    --   46.85-125.00-150.00  114
 10  ω   -164.00 -20.00   0.50    0.92    --  -91.75   0.00  30.00  288
 11  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00-150.00  124
 12  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00 120.00   54
 13  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00 120.00  124
 14  ω     44.00 108.00   0.50    0.92    --  113.25-125.00 150.00  128
 15  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00  60.00   54
 16  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00-150.00   54
 17  ω     45.00 107.00   0.50    0.92    --  113.25-114.00  99.22  124
 18  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00 150.00  124
 19  ω    100.00 178.00   0.50    0.92    --  113.25  34.00   6.24  156
 20  ω     42.00  94.00   0.50    0.92    --  113.25 -77.00  90.00  104
 21  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00 -60.00  124
 22  ω    100.00 178.00   0.50    0.92    --  113.25  15.00-120.00  156
 23  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00  90.00  124
 24  ω    101.00 178.00   0.50    0.92    --  113.25  30.00 -60.00  154
 25  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00   0.00  124
 26  ω     44.00 108.00   0.50    0.92    --  113.25-125.00-150.00  128
 27  ω     45.00 107.00   0.50    0.92    --  113.25-117.00-100.30  124
 28  ω     44.00 108.00   0.50    0.92    --  113.25-125.00 -60.00  128
 29  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00 150.00   54
 30  ω     42.00  94.00   0.50    0.92    --  113.25 -77.00   0.00  104
 31  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00 -30.00  124
 32  ω    101.00 178.00   0.50    0.92    --  113.25  45.00-120.00  154
 33  ω    101.00 178.00   0.50    0.92    --  113.25  30.00 150.00  154
 34  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00  60.00  124
 35  ω    106.00 178.00   0.50    0.92    --  113.25  61.00 120.00  144
 36  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00 -90.00  124
 37  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00 -60.00   54
 38  ω    101.00 178.00   0.50    0.92    --  113.25  45.00 -60.00  154
 39  ω    100.00 178.00   0.50    0.92    --  113.25  15.00  60.00  156
 40  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00 -30.00   54
 41  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00-120.00  124
 42  ω    101.00 178.00   0.50    0.92    --  113.25  45.00-180.00  154
 43  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00  30.00  124
 44  ω    100.00 178.00   0.50    0.92    --  113.25  15.00  90.00  156
 45  ω     42.00  69.00   0.50    0.92    --  113.25 -61.00   0.00   54
 46  ω     42.00  94.00   0.50    0.92    --  113.25 -77.00-150.00  104
 47  ω     42.00 104.00   0.50    0.92    --  113.25 -94.00-180.00  124
 48  ω     43.00 104.00   0.50    0.92    --  113.25 -97.00 -33.52  122
 49  ω     44.00 108.00   0.50    0.92    --  113.25-125.00-180.00  128
 50  ω     52.00 104.00   0.50    0.92    --  113.25-103.00-134.96  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0412174000
_diffrn_orient_matrix_UB_12      -0.0211138000
_diffrn_orient_matrix_UB_13      -0.0681550000
_diffrn_orient_matrix_UB_21      0.0197029000
_diffrn_orient_matrix_UB_22      -0.0722028000
_diffrn_orient_matrix_UB_23      0.0327422000
_diffrn_orient_matrix_UB_31      -0.1126898000
_diffrn_orient_matrix_UB_32      -0.0203291000
_diffrn_orient_matrix_UB_33      -0.0453096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9326
_reflns_number_total             9910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.169
_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)+(0.0241P)²+5.8400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          ?
_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:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C42(H42A,H42B), C43(H43A,
 H43B), C34(H34A,H34B), C50(H50A,H50B), C33(H33A,H33B), C44(H44A,H44B),
 C48(H48A,H48B), C38(H38A,H38B), C41(H41A,H41B), C40(H40A,H40B), C37(H37A,H37B),
  C49(H49A,H49B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C31(H31), C13(H13), C20(H20), C7(H7), C21(H21),
 C4(H4), C23(H23), C22(H22), C28(H28), C30(H30), C6(H6), C5(H5), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.78221(2) 0.41826(2) 0.24643(2) 0.01624(4) Uani 1 1 d . . . . .
K1 K 0.38237(4) 0.23182(3) 0.39648(3) 0.01853(10) Uani 1 1 d . . . . .
O1 O 0.31561(16) 0.19365(10) 0.23858(11) 0.0234(4) Uani 1 1 d . . . . .
O5 O 0.22538(15) 0.15943(10) 0.44084(11) 0.0214(4) Uani 1 1 d . . . . .
O4 O 0.54354(15) 0.13771(10) 0.43856(12) 0.0229(4) Uani 1 1 d . . . . .
O2 O 0.37006(17) 0.32973(10) 0.28918(12) 0.0258(4) Uani 1 1 d . . . . .
O6 O 0.25162(17) 0.29733(10) 0.47723(12) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.58027(16) 0.27125(11) 0.49708(13) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.4185(2) 0.38013(12) 0.44558(15) 0.0275(5) Uani 1 1 d . . . . .
N1 N 0.34041(19) 0.08249(11) 0.35031(13) 0.0199(5) Uani 1 1 d . . . . .
C16 C 0.58786(19) 0.35303(13) 0.20086(15) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.7391(2) 0.30777(13) 0.32121(16) 0.0193(5) Uani 1 1 d . . . . .
C27 C 0.9329(2) 0.38559(16) 0.16926(16) 0.0245(6) Uani 1 1 d . . . . .
C11 C 0.5633(2) 0.42298(13) 0.21367(16) 0.0173(5) Uani 1 1 d . . . . .
C15 C 0.5332(2) 0.32448(14) 0.12765(16) 0.0213(5) Uani 1 1 d . . . . .
H15 H 0.548992 0.279037 0.117839 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6609(2) 0.30778(13) 0.24961(15) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.7869(2) 0.35265(14) 0.38230(15) 0.0203(5) Uani 1 1 d . . . . .
C45 C 0.2692(2) 0.05421(14) 0.39188(16) 0.0220(5) Uani 1 1 d . . . . .
H45A H 0.310886 0.042335 0.444411 0.026 Uiso 1 1 calc R U . . .
H45B H 0.237758 0.011984 0.366216 0.026 Uiso 1 1 calc R U . . .
C46 C 0.1813(2) 0.10181(15) 0.39665(16) 0.0226(5) Uani 1 1 d . . . . .
H46A H 0.141210 0.116100 0.344576 0.027 Uiso 1 1 calc R U . . .
H46B H 0.132191 0.078438 0.420744 0.027 Uiso 1 1 calc R U . . .
C32 C 0.9899(2) 0.40010(16) 0.24843(17) 0.0247(6) Uani 1 1 d . . . . .
C47 C 0.1460(2) 0.19843(15) 0.46105(18) 0.0263(6) Uani 1 1 d . . . . .
H47A H 0.103611 0.168987 0.485279 0.032 Uiso 1 1 calc R U . . .
H47B H 0.098256 0.218836 0.414598 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7635(2) 0.42277(14) 0.39423(15) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.6851(2) 0.46652(13) 0.34819(15) 0.0194(5) Uani 1 1 d . . . . .
C14 C 0.4612(2) 0.35753(16) 0.07207(17) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.427014 0.335468 0.025400 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7848(2) 0.47947(16) 0.11473(16) 0.0255(6) Uani 1 1 d . . . . .
C17 C 0.9846(2) 0.45913(16) 0.29286(16) 0.0252(6) Uani 1 1 d . . . . .
C12 C 0.4879(2) 0.45599(15) 0.15181(16) 0.0229(5) Uani 1 1 d . . . . .
H12 H 0.472303 0.502135 0.158492 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6347(2) 0.15633(16) 0.49745(18) 0.0270(6) Uani 1 1 d . . . . .
H42A H 0.694596 0.126474 0.496315 0.032 Uiso 1 1 calc R U . . .
H42B H 0.620962 0.151828 0.548117 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8495(2) 0.42167(16) 0.11703(17) 0.0262(6) Uani 1 1 d . . . . .
C43 C 0.5143(2) 0.06954(14) 0.44709(17) 0.0240(6) Uani 1 1 d . . . . .
H43A H 0.477953 0.066428 0.487936 0.029 Uiso 1 1 calc R U . . .
H43B H 0.578037 0.040585 0.461553 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9261(2) 0.51933(16) 0.28787(17) 0.0261(6) Uani 1 1 d . . . . .
C31 C 1.0577(2) 0.34718(18) 0.28961(18) 0.0299(6) Uani 1 1 d . . . . .
H31 H 1.090377 0.353962 0.342589 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6074(2) 0.46665(13) 0.27725(16) 0.0197(5) Uani 1 1 d . . . . .
C13 C 0.4373(2) 0.42618(16) 0.08470(17) 0.0265(6) Uani 1 1 d . . . . .
H13 H 0.386825 0.450611 0.046616 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3432(3) 0.12633(15) 0.22304(16) 0.0270(6) Uani 1 1 d . . . . .
H34A H 0.420841 0.120966 0.238722 0.032 Uiso 1 1 calc R U . . .
H34B H 0.317123 0.116857 0.167535 0.032 Uiso 1 1 calc R U . . .
C50 C 0.3320(3) 0.40481(15) 0.4747(2) 0.0334(7) Uani 1 1 d . . . . .
H50A H 0.271468 0.416927 0.430805 0.040 Uiso 1 1 calc R U . . .
H50B H 0.355210 0.446406 0.504972 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7996(3) 0.60952(14) 0.27470(18) 0.0291(6) Uani 1 1 d . . . . .
H20 H 0.841071 0.622809 0.324033 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8314(3) 0.45625(17) 0.45987(17) 0.0303(6) Uani 1 1 d . . . . .
H7 H 0.819975 0.502985 0.466833 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7105(3) 0.64511(16) 0.2433(2) 0.0329(7) Uani 1 1 d . . . . .
H21 H 0.690286 0.681509 0.270340 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3244(2) 0.31165(16) 0.21108(17) 0.0260(6) Uani 1 1 d . . . . .
C33 C 0.2937(3) 0.07772(15) 0.26726(17) 0.0259(6) Uani 1 1 d . . . . .
H33A H 0.217127 0.087214 0.255398 0.031 Uiso 1 1 calc R U . . .
H33B H 0.302280 0.030959 0.250410 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8364(2) 0.55291(15) 0.23894(16) 0.0254(6) Uani 1 1 d . . . . .
C4 C 0.8731(2) 0.32239(16) 0.44025(17) 0.0283(6) Uani 1 1 d . . . . .
H4 H 0.890050 0.276431 0.433921 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4416(2) 0.04588(14) 0.37176(16) 0.0231(5) Uani 1 1 d . . . . .
H44A H 0.477458 0.052009 0.330958 0.028 Uiso 1 1 calc R U . . .
H44B H 0.427558 -0.003034 0.375361 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6784(3) 0.57494(15) 0.13195(18) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.635298 0.563789 0.082344 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6476(3) 0.62693(16) 0.1688(2) 0.0339(7) Uani 1 1 d . . . . .
H22 H 0.584725 0.651150 0.145353 0.041 Uiso 1 1 calc R U . . .
C48 C 0.1982(2) 0.25300(15) 0.51572(18) 0.0269(6) Uani 1 1 d . . . . .
H48A H 0.144549 0.278370 0.533477 0.032 Uiso 1 1 calc R U . . .
H48B H 0.249009 0.232811 0.560894 0.032 Uiso 1 1 calc R U . . .
C28 C 0.9611(2) 0.32282(18) 0.13805(18) 0.0314(7) Uani 1 1 d . . . . .
H28 H 0.928590 0.313321 0.085610 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7726(2) 0.53488(15) 0.16271(16) 0.0247(6) Uani 1 1 d . . . . .
C30 C 1.0778(3) 0.28872(19) 0.2578(2) 0.0360(7) Uani 1 1 d . . . . .
H30 H 1.123184 0.255753 0.288011 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4234(3) 0.41978(15) 0.3782(2) 0.0316(7) Uani 1 1 d . . . . .
H38A H 0.495676 0.416528 0.372139 0.038 Uiso 1 1 calc R U . . .
H38B H 0.410000 0.467901 0.387363 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6608(2) 0.22873(16) 0.48401(19) 0.0287(6) Uani 1 1 d . . . . .
H41A H 0.729937 0.241168 0.519226 0.034 Uiso 1 1 calc R U . . .
H41B H 0.665059 0.234345 0.430800 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6048(3) 0.34065(16) 0.4889(2) 0.0337(7) Uani 1 1 d . . . . .
H40A H 0.609525 0.349120 0.436222 0.040 Uiso 1 1 calc R U . . .
H40B H 0.673734 0.351926 0.525062 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9104(3) 0.4248(2) 0.5121(2) 0.0435(9) Uani 1 1 d . . . . .
H6 H 0.951982 0.449036 0.555018 0.052 Uiso 1 1 calc R U . . .
C37 C 0.3459(3) 0.39748(15) 0.3047(2) 0.0299(6) Uani 1 1 d . . . . .
H37A H 0.273109 0.400062 0.309734 0.036 Uiso 1 1 calc R U . . .
H37B H 0.350965 0.427446 0.262216 0.036 Uiso 1 1 calc R U . . .
C49 C 0.2958(3) 0.35373(16) 0.5241(2) 0.0334(7) Uani 1 1 d . . . . .
H49A H 0.356310 0.338886 0.566586 0.040 Uiso 1 1 calc R U . . .
H49B H 0.242277 0.374269 0.546235 0.040 Uiso 1 1 calc R U . . .
C39 C 0.5192(3) 0.38428(16) 0.5051(2) 0.0350(7) Uani 1 1 d . . . . .
H39A H 0.508008 0.370362 0.554571 0.042 Uiso 1 1 calc R U . . .
H39B H 0.543299 0.431928 0.510096 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9305(3) 0.3554(2) 0.50238(19) 0.0388(8) Uani 1 1 d . . . . .
H5 H 0.984316 0.332411 0.539543 0.047 Uiso 1 1 calc R U . . .
C29 C 1.0303(3) 0.27716(19) 0.1787(2) 0.0368(7) Uani 1 1 d . . . . .
H29 H 1.046992 0.237672 0.154583 0.044 Uiso 1 1 calc R U . . .
H25 H 0.726(3) 0.4797(17) 0.065(2) 0.019(8) Uiso 1 1 d . . . . .
H1 H 0.663(3) 0.264(2) 0.220(2) 0.032(10) Uiso 1 1 d . . . . .
H2 H 0.773(3) 0.2655(18) 0.328(2) 0.021(8) Uiso 1 1 d . . . . .
H18 H 0.946(3) 0.5424(19) 0.335(2) 0.028(9) Uiso 1 1 d . . . . .
H9 H 0.694(3) 0.5108(18) 0.370(2) 0.019(8) Uiso 1 1 d . . . . .
H26 H 0.825(3) 0.3958(19) 0.070(2) 0.024(9) Uiso 1 1 d . . . . .
H17 H 1.032(3) 0.4518(17) 0.345(2) 0.020(8) Uiso 1 1 d . . . . .
H10 H 0.578(3) 0.5121(18) 0.267(2) 0.023(8) Uiso 1 1 d . . . . .
C35 C 0.3613(2) 0.24188(15) 0.19868(16) 0.0251(6) Uani 1 1 d . . . . .
H36A H 0.249(3) 0.3118(19) 0.196(2) 0.027(9) Uiso 1 1 d . . . . .
H35A H 0.339(3) 0.2315(19) 0.142(2) 0.029(9) Uiso 1 1 d . . . . .
H36B H 0.348(3) 0.343(2) 0.177(2) 0.032(10) Uiso 1 1 d . . . . .
H35B H 0.441(3) 0.242(2) 0.216(2) 0.039(11) 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
U1 C2 2.713(3) . ?
U1 C1 2.716(3) . ?
U1 C32 2.751(3) . ?
U1 C8 2.765(3) . ?
U1 C9 2.695(3) . ?
U1 C25 2.690(3) . ?
U1 C17 2.691(3) . ?
U1 C26 2.732(3) . ?
U1 C18 2.715(3) . ?
U1 C10 2.691(3) . ?
U1 C19 2.769(3) . ?
U1 C24 2.746(3) . ?
K1 O1 2.862(2) . ?
K1 O5 2.8095(19) . ?
K1 O4 2.769(2) . ?
K1 O2 2.720(2) . ?
K1 O6 2.861(2) . ?
K1 O3 2.852(2) . ?
K1 N2 3.063(3) . ?
K1 N1 3.077(2) . ?
K1 C35 3.534(3) . ?
O1 C34 1.428(4) . ?
O1 C35 1.427(3) . ?
O5 C46 1.423(3) . ?
O5 C47 1.426(3) . ?
O4 C42 1.421(3) . ?
O4 C43 1.422(3) . ?
O2 C36 1.427(4) . ?
O2 C37 1.423(3) . ?
O6 C48 1.423(3) . ?
O6 C49 1.427(4) . ?
O3 C41 1.424(4) . ?
O3 C40 1.426(4) . ?
N2 C50 1.467(4) . ?
N2 C38 1.470(4) . ?
N2 C39 1.466(5) . ?
N1 C45 1.467(3) . ?
N1 C33 1.468(4) . ?
N1 C44 1.473(4) . ?
C16 C11 1.454(4) . ?
C16 C15 1.443(4) . ?
C16 C1 1.430(4) . ?
C2 C1 1.421(4) . ?
C2 C3 1.426(4) . ?
C2 H2 0.94(4) . ?
C27 C32 1.457(4) . ?
C27 C26 1.430(4) . ?
C27 C28 1.454(4) . ?
C11 C12 1.437(4) . ?
C11 C10 1.432(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.349(4) . ?
C1 H1 1.02(4) . ?
C3 C8 1.449(4) . ?
C3 C4 1.449(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.513(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C32 C17 1.432(4) . ?
C32 C31 1.445(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.499(4) . ?
C8 C9 1.429(4) . ?
C8 C7 1.440(4) . ?
C9 C10 1.409(4) . ?
C9 H9 0.95(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.426(4) . ?
C25 C26 1.420(5) . ?
C25 C24 1.436(4) . ?
C25 H25 1.02(3) . ?
C17 C18 1.407(5) . ?
C17 H17 0.99(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.354(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.507(4) . ?
C26 H26 0.98(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.514(4) . ?
C18 C19 1.432(4) . ?
C18 H18 0.94(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.350(5) . ?
C10 H10 0.97(4) . ?
C13 H13 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.511(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.512(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.353(5) . ?
C20 C19 1.443(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.353(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.426(5) . ?
C36 C35 1.500(4) . ?
C36 H36A 0.96(4) . ?
C36 H36B 0.99(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C19 C24 1.454(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.343(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.348(5) . ?
C23 C24 1.449(4) . ?
C22 H22 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.350(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.421(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.507(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.511(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.418(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C5 H5 0.9500 . ?
C29 H29 0.9500 . ?
C35 H35A 1.01(4) . ?
C35 H35B 1.01(4) . ?

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
C2 U1 C1 30.34(8) . . ?
C2 U1 C32 103.44(9) . . ?
C2 U1 C8 56.83(8) . . ?
C2 U1 C26 127.79(9) . . ?
C2 U1 C18 132.82(9) . . ?
C2 U1 C19 152.95(8) . . ?
C2 U1 C24 165.71(9) . . ?
C1 U1 C32 118.94(9) . . ?
C1 U1 C8 78.20(8) . . ?
C1 U1 C26 111.72(8) . . ?
C1 U1 C19 159.26(9) . . ?
C1 U1 C24 138.49(8) . . ?
C32 U1 C8 110.17(8) . . ?
C32 U1 C19 81.78(9) . . ?
C8 U1 C19 96.30(8) . . ?
C9 U1 C2 74.77(8) . . ?
C9 U1 C1 82.94(8) . . ?
C9 U1 C32 134.03(9) . . ?
C9 U1 C8 30.30(8) . . ?
C9 U1 C26 155.38(9) . . ?
C9 U1 C18 88.63(9) . . ?
C9 U1 C19 82.58(9) . . ?
C9 U1 C24 97.15(9) . . ?
C25 U1 C2 149.66(9) . . ?
C25 U1 C1 122.13(8) . . ?
C25 U1 C32 79.33(9) . . ?
C25 U1 C8 151.15(9) . . ?
C25 U1 C9 125.14(9) . . ?
C25 U1 C17 83.71(9) . . ?
C25 U1 C26 30.34(10) . . ?
C25 U1 C18 74.77(9) . . ?
C25 U1 C10 104.24(9) . . ?
C25 U1 C19 57.15(9) . . ?
C25 U1 C24 30.62(9) . . ?
C17 U1 C2 114.21(9) . . ?
C17 U1 C1 140.62(9) . . ?
C17 U1 C32 30.48(9) . . ?
C17 U1 C8 91.75(8) . . ?
C17 U1 C9 107.15(9) . . ?
C17 U1 C26 74.60(9) . . ?
C17 U1 C18 30.18(10) . . ?
C17 U1 C10 131.25(9) . . ?
C17 U1 C19 58.67(10) . . ?
C17 U1 C24 79.22(9) . . ?
C26 U1 C32 57.16(9) . . ?
C26 U1 C8 166.32(9) . . ?
C26 U1 C19 77.58(9) . . ?
C26 U1 C24 58.61(9) . . ?
C18 U1 C1 162.95(9) . . ?
C18 U1 C32 58.39(10) . . ?
C18 U1 C8 87.04(8) . . ?
C18 U1 C26 81.58(9) . . ?
C18 U1 C19 30.26(9) . . ?
C18 U1 C24 57.21(9) . . ?
C10 U1 C2 82.71(8) . . ?
C10 U1 C1 74.87(8) . . ?
C10 U1 C32 161.62(9) . . ?
C10 U1 C8 58.46(8) . . ?
C10 U1 C9 30.34(8) . . ?
C10 U1 C26 131.99(9) . . ?
C10 U1 C18 104.67(9) . . ?
C10 U1 C19 85.16(9) . . ?
C10 U1 C24 84.54(9) . . ?
C24 U1 C32 90.66(9) . . ?
C24 U1 C8 120.55(9) . . ?
C24 U1 C19 30.57(8) . . ?
O1 K1 N2 121.65(7) . . ?
O1 K1 N1 59.40(6) . . ?
O1 K1 C35 22.84(6) . . ?
O5 K1 O1 96.05(6) . . ?
O5 K1 O6 59.26(6) . . ?
O5 K1 O3 124.83(6) . . ?
O5 K1 N2 118.15(6) . . ?
O5 K1 N1 59.88(6) . . ?
O5 K1 C35 117.52(7) . . ?
O4 K1 O1 95.81(6) . . ?
O4 K1 O5 98.51(6) . . ?
O4 K1 O6 133.37(6) . . ?
O4 K1 O3 60.61(6) . . ?
O4 K1 N2 121.08(7) . . ?
O4 K1 N1 59.84(6) . . ?
O4 K1 C35 99.14(7) . . ?
O2 K1 O1 61.80(6) . . ?
O2 K1 O5 131.63(6) . . ?
O2 K1 O4 124.49(6) . . ?
O2 K1 O6 96.88(6) . . ?
O2 K1 O3 97.42(6) . . ?
O2 K1 N2 60.12(7) . . ?
O2 K1 N1 121.07(6) . . ?
O2 K1 C35 42.13(7) . . ?
O6 K1 O1 124.80(6) . . ?
O6 K1 N2 59.00(6) . . ?
O6 K1 N1 119.05(6) . . ?
O6 K1 C35 127.29(7) . . ?
O3 K1 O1 133.64(6) . . ?
O3 K1 O6 96.95(6) . . ?
O3 K1 N2 60.66(7) . . ?
O3 K1 N1 120.08(7) . . ?
O3 K1 C35 116.06(7) . . ?
N2 K1 N1 178.03(7) . . ?
N2 K1 C35 101.82(7) . . ?
N1 K1 C35 79.55(7) . . ?
C34 O1 K1 114.78(16) . . ?
C35 O1 K1 106.06(16) . . ?
C35 O1 C34 110.9(2) . . ?
C46 O5 K1 117.68(15) . . ?
C46 O5 C47 111.3(2) . . ?
C47 O5 K1 116.64(16) . . ?
C42 O4 K1 117.40(17) . . ?
C42 O4 C43 111.2(2) . . ?
C43 O4 K1 117.19(16) . . ?
C36 O2 K1 117.43(16) . . ?
C37 O2 K1 120.00(17) . . ?
C37 O2 C36 112.1(2) . . ?
C48 O6 K1 114.99(16) . . ?
C48 O6 C49 111.4(2) . . ?
C49 O6 K1 117.08(17) . . ?
C41 O3 K1 108.91(16) . . ?
C41 O3 C40 110.5(2) . . ?
C40 O3 K1 112.90(18) . . ?
C50 N2 K1 110.44(17) . . ?
C50 N2 C38 109.8(3) . . ?
C38 N2 K1 107.85(17) . . ?
C39 N2 K1 107.78(18) . . ?
C39 N2 C50 110.6(3) . . ?
C39 N2 C38 110.3(3) . . ?
C45 N1 K1 108.52(15) . . ?
C45 N1 C33 111.0(2) . . ?
C45 N1 C44 109.7(2) . . ?
C33 N1 K1 109.58(16) . . ?
C33 N1 C44 109.5(2) . . ?
C44 N1 K1 108.50(16) . . ?
C11 C16 U1 74.87(14) . . ?
C15 C16 U1 129.92(17) . . ?
C15 C16 C11 116.3(2) . . ?
C1 C16 U1 72.37(14) . . ?
C1 C16 C11 129.6(2) . . ?
C1 C16 C15 114.1(2) . . ?
U1 C2 H2 129(2) . . ?
C1 C2 U1 74.94(15) . . ?
C1 C2 C3 140.1(3) . . ?
C1 C2 H2 109(2) . . ?
C3 C2 U1 77.33(15) . . ?
C3 C2 H2 111(2) . . ?
C32 C27 U1 72.80(15) . . ?
C26 C27 U1 72.31(16) . . ?
C26 C27 C32 130.6(3) . . ?
C26 C27 C28 113.5(3) . . ?
C28 C27 U1 133.1(2) . . ?
C28 C27 C32 115.8(3) . . ?
C16 C11 U1 74.85(14) . . ?
C12 C11 U1 129.53(18) . . ?
C12 C11 C16 116.3(2) . . ?
C10 C11 U1 71.32(15) . . ?
C10 C11 C16 130.1(2) . . ?
C10 C11 C12 113.5(2) . . ?
C16 C15 H15 117.6 . . ?
C14 C15 C16 124.8(3) . . ?
C14 C15 H15 117.6 . . ?
U1 C1 H1 124(2) . . ?
C16 C1 U1 77.53(15) . . ?
C16 C1 H1 108(2) . . ?
C2 C1 U1 74.72(15) . . ?
C2 C1 C16 139.8(3) . . ?
C2 C1 H1 112(2) . . ?
C2 C3 U1 72.59(15) . . ?
C2 C3 C8 130.2(2) . . ?
C2 C3 C4 113.6(3) . . ?
C8 C3 U1 74.47(15) . . ?
C4 C3 U1 131.40(19) . . ?
C4 C3 C8 116.3(3) . . ?
N1 C45 H45A 108.8 . . ?
N1 C45 H45B 108.8 . . ?
N1 C45 C46 113.6(2) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
O5 C46 C45 109.3(2) . . ?
O5 C46 H46A 109.8 . . ?
O5 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C27 C32 U1 76.80(16) . . ?
C17 C32 U1 72.47(16) . . ?
C17 C32 C27 128.7(3) . . ?
C17 C32 C31 114.6(3) . . ?
C31 C32 U1 125.00(19) . . ?
C31 C32 C27 116.5(3) . . ?
O5 C47 H47A 109.9 . . ?
O5 C47 H47B 109.9 . . ?
O5 C47 C48 108.9(2) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C3 C8 U1 75.20(15) . . ?
C9 C8 U1 72.15(15) . . ?
C9 C8 C3 129.9(3) . . ?
C9 C8 C7 113.0(2) . . ?
C7 C8 U1 128.2(2) . . ?
C7 C8 C3 117.0(3) . . ?
U1 C9 H9 126(2) . . ?
C8 C9 U1 77.55(15) . . ?
C8 C9 H9 109(2) . . ?
C10 C9 U1 74.68(15) . . ?
C10 C9 C8 139.8(3) . . ?
C10 C9 H9 111(2) . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
U1 C25 H25 126.8(19) . . ?
C26 C25 U1 76.47(17) . . ?
C26 C25 C24 139.7(3) . . ?
C26 C25 H25 109.6(19) . . ?
C24 C25 U1 76.82(16) . . ?
C24 C25 H25 110.5(19) . . ?
U1 C17 H17 125(2) . . ?
C32 C17 U1 77.05(16) . . ?
C32 C17 H17 108(2) . . ?
C18 C17 U1 75.83(16) . . ?
C18 C17 C32 139.8(3) . . ?
C18 C17 H17 112(2) . . ?
C11 C12 H12 117.6 . . ?
C13 C12 C11 124.8(3) . . ?
C13 C12 H12 117.6 . . ?
O4 C42 H42A 110.1 . . ?
O4 C42 H42B 110.1 . . ?
O4 C42 C41 107.9(2) . . ?
H42A C42 H42B 108.4 . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
U1 C26 H26 130(2) . . ?
C27 C26 U1 77.79(16) . . ?
C27 C26 H26 109(2) . . ?
C25 C26 U1 73.19(17) . . ?
C25 C26 C27 140.1(3) . . ?
C25 C26 H26 110(2) . . ?
O4 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
O4 C43 C44 108.5(2) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
U1 C18 H18 127(2) . . ?
C17 C18 U1 73.99(16) . . ?
C17 C18 C19 140.9(3) . . ?
C17 C18 H18 110(2) . . ?
C19 C18 U1 76.96(16) . . ?
C19 C18 H18 108(2) . . ?
C32 C31 H31 117.8 . . ?
C30 C31 C32 124.4(3) . . ?
C30 C31 H31 117.8 . . ?
U1 C10 H10 127(2) . . ?
C11 C10 U1 78.42(15) . . ?
C11 C10 H10 111(2) . . ?
C9 C10 U1 74.98(15) . . ?
C9 C10 C11 140.3(3) . . ?
C9 C10 H10 109(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
O1 C34 H34A 110.0 . . ?
O1 C34 H34B 110.0 . . ?
O1 C34 C33 108.5(2) . . ?
H34A C34 H34B 108.4 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
N2 C50 H50A 108.9 . . ?
N2 C50 H50B 108.9 . . ?
N2 C50 C49 113.3(3) . . ?
H50A C50 H50B 107.7 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C21 C20 H20 117.5 . . ?
C21 C20 C19 125.0(3) . . ?
C19 C20 H20 117.5 . . ?
C8 C7 H7 118.2 . . ?
C6 C7 C8 123.6(3) . . ?
C6 C7 H7 118.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(3) . . ?
C22 C21 H21 120.6 . . ?
O2 C36 C35 108.3(2) . . ?
O2 C36 H36A 114(2) . . ?
O2 C36 H36B 111(2) . . ?
C35 C36 H36A 108(2) . . ?
C35 C36 H36B 108(2) . . ?
H36A C36 H36B 107(3) . . ?
N1 C33 C34 112.7(2) . . ?
N1 C33 H33A 109.1 . . ?
N1 C33 H33B 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C18 C19 U1 72.78(16) . . ?
C18 C19 C20 113.7(3) . . ?
C18 C19 C24 129.9(3) . . ?
C20 C19 U1 126.9(2) . . ?
C20 C19 C24 116.2(3) . . ?
C24 C19 U1 73.83(16) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 C3 124.0(3) . . ?
C5 C4 H4 118.0 . . ?
N1 C44 C43 113.0(2) . . ?
N1 C44 H44A 109.0 . . ?
N1 C44 H44B 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C22 C23 H23 117.7 . . ?
C22 C23 C24 124.6(3) . . ?
C24 C23 H23 117.7 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
O6 C48 C47 108.4(2) . . ?
O6 C48 H48A 110.0 . . ?
O6 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C27 C28 H28 117.8 . . ?
C29 C28 C27 124.3(3) . . ?
C29 C28 H28 117.8 . . ?
C25 C24 U1 72.56(16) . . ?
C25 C24 C19 129.3(3) . . ?
C25 C24 C23 114.2(3) . . ?
C19 C24 U1 75.59(16) . . ?
C23 C24 U1 125.25(19) . . ?
C23 C24 C19 116.4(3) . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
N2 C38 H38A 108.7 . . ?
N2 C38 H38B 108.7 . . ?
N2 C38 C37 114.1(2) . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
O3 C41 C42 108.7(2) . . ?
O3 C41 H41A 110.0 . . ?
O3 C41 H41B 110.0 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
O3 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
O3 C40 C39 109.0(3) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
O2 C37 C38 108.5(3) . . ?
O2 C37 H37A 110.0 . . ?
O2 C37 H37B 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O6 C49 C50 108.1(3) . . ?
O6 C49 H49A 110.1 . . ?
O6 C49 H49B 110.1 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
N2 C39 C40 113.4(3) . . ?
N2 C39 H39A 108.9 . . ?
N2 C39 H39B 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
K1 C35 H35A 161(2) . . ?
K1 C35 H35B 84(2) . . ?
O1 C35 K1 51.10(13) . . ?
O1 C35 C36 109.8(2) . . ?
O1 C35 H35A 110(2) . . ?
O1 C35 H35B 113(2) . . ?
C36 C35 K1 80.63(16) . . ?
C36 C35 H35A 109(2) . . ?
C36 C35 H35B 107(2) . . ?
H35A C35 H35B 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
U1 C16 C11 C12 127.0(2) . . . . ?
U1 C16 C11 C10 -48.6(3) . . . . ?
U1 C16 C15 C14 -92.9(3) . . . . ?
U1 C16 C1 C2 47.2(3) . . . . ?
U1 C2 C1 C16 -48.0(3) . . . . ?
U1 C2 C3 C8 50.8(3) . . . . ?
U1 C2 C3 C4 -128.3(2) . . . . ?
U1 C27 C32 C17 -54.2(3) . . . . ?
U1 C27 C32 C31 122.8(2) . . . . ?
U1 C27 C26 C25 43.9(4) . . . . ?
U1 C27 C28 C29 -86.2(4) . . . . ?
U1 C11 C12 C13 93.6(3) . . . . ?
U1 C11 C10 C9 -48.6(4) . . . . ?
U1 C3 C8 C9 50.7(3) . . . . ?
U1 C3 C8 C7 -125.7(2) . . . . ?
U1 C3 C4 C5 92.0(4) . . . . ?
U1 C32 C17 C18 -48.6(4) . . . . ?
U1 C32 C31 C30 98.0(3) . . . . ?
U1 C8 C9 C10 47.1(3) . . . . ?
U1 C8 C7 C6 -96.0(4) . . . . ?
U1 C9 C10 C11 49.6(4) . . . . ?
U1 C25 C26 C27 -45.1(4) . . . . ?
U1 C25 C24 C19 53.6(3) . . . . ?
U1 C25 C24 C23 -121.5(2) . . . . ?
U1 C17 C18 C19 -43.5(4) . . . . ?
U1 C18 C19 C20 123.4(2) . . . . ?
U1 C18 C19 C24 -50.3(3) . . . . ?
U1 C19 C24 C25 -52.4(3) . . . . ?
U1 C19 C24 C23 122.5(2) . . . . ?
K1 O1 C34 C33 59.3(3) . . . . ?
K1 O1 C35 C36 -59.2(2) . . . . ?
K1 O5 C46 C45 54.2(3) . . . . ?
K1 O5 C47 C48 -48.4(3) . . . . ?
K1 O4 C42 C41 -41.5(3) . . . . ?
K1 O4 C43 C44 59.0(2) . . . . ?
K1 O2 C36 C35 -39.6(3) . . . . ?
K1 O2 C37 C38 54.4(3) . . . . ?
K1 O6 C48 C47 -48.7(3) . . . . ?
K1 O6 C49 C50 55.8(3) . . . . ?
K1 O3 C41 C42 -58.5(3) . . . . ?
K1 O3 C40 C39 59.2(3) . . . . ?
K1 N2 C50 C49 40.6(3) . . . . ?
K1 N2 C38 C37 38.9(3) . . . . ?
K1 N2 C39 C40 41.0(3) . . . . ?
K1 N1 C45 C46 41.0(3) . . . . ?
K1 N1 C33 C34 40.0(3) . . . . ?
K1 N1 C44 C43 37.9(3) . . . . ?
O1 C34 C33 N1 -68.0(3) . . . . ?
O5 C47 C48 O6 64.0(3) . . . . ?
O4 C42 C41 O3 68.2(3) . . . . ?
O4 C43 C44 N1 -65.2(3) . . . . ?
O2 C36 C35 K1 26.21(18) . . . . ?
O2 C36 C35 O1 68.8(3) . . . . ?
O3 C40 C39 N2 -70.4(4) . . . . ?
N2 C50 C49 O6 -65.1(4) . . . . ?
N2 C38 C37 O2 -62.3(3) . . . . ?
N1 C45 C46 O5 -65.0(3) . . . . ?
C16 C11 C12 C13 1.8(4) . . . . ?
C16 C11 C10 U1 49.8(3) . . . . ?
C16 C11 C10 C9 1.2(6) . . . . ?
C16 C15 C14 C13 1.2(4) . . . . ?
C2 C3 C8 U1 -50.1(3) . . . . ?
C2 C3 C8 C9 0.5(5) . . . . ?
C2 C3 C8 C7 -175.9(3) . . . . ?
C2 C3 C4 C5 179.1(3) . . . . ?
C27 C32 C17 U1 55.9(3) . . . . ?
C27 C32 C17 C18 7.3(6) . . . . ?
C27 C32 C31 C30 5.8(4) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C11 C16 C15 C14 -1.0(4) . . . . ?
C11 C16 C1 U1 -51.8(3) . . . . ?
C11 C16 C1 C2 -4.6(5) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C15 C16 C11 U1 -127.4(2) . . . . ?
C15 C16 C11 C12 -0.5(3) . . . . ?
C15 C16 C11 C10 -176.0(3) . . . . ?
C15 C16 C1 U1 126.6(2) . . . . ?
C15 C16 C1 C2 173.8(3) . . . . ?
C15 C14 C13 C12 0.2(4) . . . . ?
C1 C16 C11 U1 50.9(3) . . . . ?
C1 C16 C11 C12 177.8(3) . . . . ?
C1 C16 C11 C10 2.3(5) . . . . ?
C1 C16 C15 C14 -179.6(3) . . . . ?
C1 C2 C3 U1 -46.8(3) . . . . ?
C1 C2 C3 C8 4.0(6) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C3 C2 C1 U1 47.4(3) . . . . ?
C3 C2 C1 C16 -0.5(6) . . . . ?
C3 C8 C9 U1 -51.8(3) . . . . ?
C3 C8 C9 C10 -4.7(6) . . . . ?
C3 C8 C7 C6 -3.9(5) . . . . ?
C3 C4 C5 C6 -2.6(6) . . . . ?
C45 N1 C33 C34 159.8(2) . . . . ?
C45 N1 C44 C43 -80.5(3) . . . . ?
C46 O5 C47 C48 172.7(2) . . . . ?
C32 C27 C26 U1 -47.0(3) . . . . ?
C32 C27 C26 C25 -3.0(6) . . . . ?
C32 C27 C28 C29 3.9(4) . . . . ?
C32 C17 C18 U1 49.0(4) . . . . ?
C32 C17 C18 C19 5.5(7) . . . . ?
C32 C31 C30 C29 0.1(5) . . . . ?
C47 O5 C46 C45 -167.3(2) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C8 C9 C10 U1 -47.9(4) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C8 C7 C6 C5 1.3(6) . . . . ?
C9 C8 C7 C6 179.1(3) . . . . ?
C17 C32 C31 C30 -176.8(3) . . . . ?
C17 C18 C19 U1 42.8(4) . . . . ?
C17 C18 C19 C20 166.2(4) . . . . ?
C17 C18 C19 C24 -7.5(6) . . . . ?
C12 C11 C10 U1 -125.8(2) . . . . ?
C12 C11 C10 C9 -174.5(3) . . . . ?
C42 O4 C43 C44 -162.1(2) . . . . ?
C26 C27 C32 U1 46.8(3) . . . . ?
C26 C27 C32 C17 -7.4(5) . . . . ?
C26 C27 C32 C31 169.6(3) . . . . ?
C26 C27 C28 C29 -173.5(3) . . . . ?
C26 C25 C24 U1 -49.6(4) . . . . ?
C26 C25 C24 C19 3.9(6) . . . . ?
C26 C25 C24 C23 -171.1(3) . . . . ?
C43 O4 C42 C41 179.6(2) . . . . ?
C18 C19 C24 U1 49.9(3) . . . . ?
C18 C19 C24 C25 -2.5(5) . . . . ?
C18 C19 C24 C23 172.5(3) . . . . ?
C31 C32 C17 U1 -121.1(2) . . . . ?
C31 C32 C17 C18 -169.8(3) . . . . ?
C31 C30 C29 C28 -4.1(5) . . . . ?
C10 C11 C12 C13 178.2(3) . . . . ?
C34 O1 C35 K1 -125.2(2) . . . . ?
C34 O1 C35 C36 175.6(2) . . . . ?
C50 N2 C38 C37 -81.5(3) . . . . ?
C50 N2 C39 C40 161.8(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C20 C19 C24 U1 -123.6(2) . . . . ?
C20 C19 C24 C25 -176.1(3) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
C7 C8 C9 U1 124.7(2) . . . . ?
C7 C8 C9 C10 171.8(3) . . . . ?
C7 C6 C5 C4 2.0(6) . . . . ?
C21 C20 C19 U1 -87.5(4) . . . . ?
C21 C20 C19 C18 -173.2(3) . . . . ?
C21 C20 C19 C24 1.4(4) . . . . ?
C36 O2 C37 C38 -161.6(2) . . . . ?
C33 N1 C45 C46 -79.5(3) . . . . ?
C33 N1 C44 C43 157.5(2) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C4 C3 C8 U1 128.9(2) . . . . ?
C4 C3 C8 C9 179.6(3) . . . . ?
C4 C3 C8 C7 3.2(4) . . . . ?
C44 N1 C45 C46 159.4(2) . . . . ?
C44 N1 C33 C34 -78.9(3) . . . . ?
C22 C23 C24 U1 91.0(3) . . . . ?
C22 C23 C24 C25 176.1(3) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C48 O6 C49 C50 -169.1(3) . . . . ?
C28 C27 C32 U1 -130.2(2) . . . . ?
C28 C27 C32 C17 175.6(3) . . . . ?
C28 C27 C32 C31 -7.4(4) . . . . ?
C28 C27 C26 U1 130.0(2) . . . . ?
C28 C27 C26 C25 174.0(3) . . . . ?
C24 C25 C26 U1 49.7(4) . . . . ?
C24 C25 C26 C27 4.6(7) . . . . ?
C24 C23 C22 C21 0.1(5) . . . . ?
C38 N2 C50 C49 159.5(3) . . . . ?
C38 N2 C39 C40 -76.5(3) . . . . ?
C41 O3 C40 C39 -178.6(3) . . . . ?
C40 O3 C41 C42 177.0(3) . . . . ?
C37 O2 C36 C35 175.3(2) . . . . ?
C49 O6 C48 C47 175.2(3) . . . . ?
C39 N2 C50 C49 -78.6(3) . . . . ?
C39 N2 C38 C37 156.3(3) . . . . ?
C35 O1 C34 C33 179.4(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.953
_oxdiff_exptl_absorpt_empirical_full_min 0.712
_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_Kcrypt222_UdbCOT2THF
_database_code_depnum_ccdc_archive 'CCDC 2371695'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University 
United States of America
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-17-07
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 O U, C18 H36 K N2 O6'
_chemical_formula_sum            'C54 H68 K N2 O7 U'
_chemical_formula_weight         1134.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         UC50H60KN2O6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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                   18.39050(10)
_cell_length_b                   10.59960(10)
_cell_length_c                   26.3529(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.9470(10)
_cell_angle_gamma                90
_cell_volume                     4858.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31211
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      80.0550
_cell_measurement_theta_min      2.5460
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    10.601
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0462
1 -2 0 0.1313
0 -1 1 0.1305
0 1 -1 0.0973
-1 0 1 0.0500
1 -2 2 0.1215
-1 0 0 0.0497
-1 0 2 0.0503
0 0 -1 0.0433
-1 -2 0 0.1299
-1 -2 -2 0.1177
1 2 2 0.1024
1 2 -1 0.0979
-1 -1 -1 0.1039
1 2 -2 0.0906
0 1 -2 0.0725
1 0 1 0.0343
1 1 -1 0.0836
2 0 -1 0.0288
-1 0 -2 0.0456
-1 1 -2 0.0725
2 0 1 0.0312
1 0 -2 0.0307

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
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
0.0003 -0.0000 0.9995 0.0249 -0.0451 -0.0342
1.0004 -1.9990 -0.0010 0.0456 0.1721 -0.2459
0.0008 -0.9995 0.9993 0.0040 0.0342 -0.1540
-0.0008 0.9995 -0.9993 -0.0040 -0.0342 0.1540
-0.9992 0.0000 1.0002 -0.0624 -0.0586 -0.0279
1.0010 -1.9990 1.9979 0.0953 0.0820 -0.3143
-0.9995 0.0001 0.0007 -0.0873 -0.0135 0.0063
-0.9989 0.0000 1.9997 -0.0376 -0.1037 -0.0621
-0.0003 0.0000 -0.9995 -0.0249 0.0451 0.0342
-0.9986 -1.9989 0.0005 -0.1290 0.1451 -0.2334
-0.9992 -1.9989 -1.9984 -0.1787 0.2353 -0.1650
0.9992 1.9989 1.9984 0.1787 -0.2353 0.1650
0.9983 1.9989 -0.9999 0.1041 -0.1000 0.2676
-0.9994 -0.9994 -0.9989 -0.1330 0.1109 -0.0794
0.9980 1.9989 -1.9994 0.0792 -0.0550 0.3017
-0.0011 0.9995 -1.9988 -0.0289 0.0108 0.1882
0.9998 -0.0000 0.9987 0.1121 -0.0316 -0.0404
0.9987 0.9994 -1.0001 0.0833 -0.0207 0.1477
1.9987 -0.0001 -1.0009 0.1497 0.0721 0.0216
-1.0001 0.0001 -1.9982 -0.1370 0.0766 0.0746
-1.0006 0.9995 -1.9981 -0.1162 -0.0027 0.1944
1.9993 -0.0001 0.9980 0.1994 -0.0181 -0.0467
0.9989 -0.0000 -1.9997 0.0376 0.1037 0.0621

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.462
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00 104.00   0.50    0.29    --  113.25 -94.00  30.00  124
  2  ω     42.00 104.00   0.50    0.29    --  113.25 -94.00   0.00  124
  3  ω     36.00  93.00   0.50    0.07    --   47.10-125.00-120.00  114
  4  ω     36.00  93.00   0.50    0.07    --   47.10-125.00 -60.00  114
  5  ω     36.00  93.00   0.50    0.07    --   47.10-125.00  30.00  114
  6  ω    -24.00  52.00   0.50    0.07    --   47.10 -45.00  29.00  152
  7  ω     42.00  94.00   0.50    0.29    --  113.25 -77.00 150.00  104
  8  ω     55.00  82.00   0.50    0.29    --  113.25 -77.00  90.00   54
  9  ω     46.00  94.00   0.50    0.29    --  113.25 -77.00 120.00   96
 10  ω     54.00  94.00   0.50    0.29    --  113.25 -77.00  30.00   80
 11  ω     42.00  68.00   0.50    0.29    --  113.25 -61.00 -30.00   52
 12  ω     43.00  94.00   0.50    0.29    --  113.25 -77.00-120.00  102
 13  ω     51.00  85.00   0.50    0.29    --  113.25 -77.00-150.00   68
 14  ω     42.00  67.00   0.50    0.29    --  113.25 -61.00-120.00   50
 15  ω     42.00  67.00   0.50    0.29    --  113.25 -61.00 -90.00   50
 16  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00  60.00   54
 17  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00 120.00   54
 18  ω     42.00  67.00   0.50    0.29    --  113.25 -61.00 150.00   50
 19  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00  30.00   54
 20  ω     42.00  67.00   0.50    0.29    --  113.25 -61.00   0.00   50
 21  ω     42.00  68.00   0.50    0.29    --  113.25 -61.00 -60.00   52
 22  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00-180.00   54
 23  ω    101.00 169.00   0.50    0.29    --  113.25 125.00  60.00  136
 24  ω    124.00 173.00   0.50    0.29    --  113.25  15.00 -30.00   98
 25  ω    117.00 160.00   0.50    0.29    --  113.25  77.00-180.00   86
 26  ω    127.00 164.00   0.50    0.29    --  113.25  77.00-120.00   74
 27  ω    110.00 162.00   0.50    0.29    --  113.25  61.00 -90.00  104
 28  ω    101.00 178.00   0.50    0.29    --  113.25  45.00 179.00  154
 29  ω     35.00 119.00   0.50    0.07    --   47.10  45.00 179.00  168
 30  ω    -53.00  25.00   0.50    0.07    --  -47.10  45.00 179.00  156
 31  ω    -53.00 -20.00   0.50    0.29    --  -91.75  45.00 179.00   66
 32  ω    -70.00 -19.00   0.50    0.29    --  -91.75  61.00   0.00  102
 33  ω   -119.00 -34.00   0.50    0.07    --  -47.10 -45.00  29.00  170
 34  ω   -163.00 -79.00   0.50    0.29    --  -91.75 -45.00  29.00  168
 35  ω   -163.00-110.00   0.50    0.29    --  -91.75 -77.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0873416000
_diffrn_orient_matrix_UB_12      0.0208894000
_diffrn_orient_matrix_UB_13      0.0248476000
_diffrn_orient_matrix_UB_21      0.0134742000
_diffrn_orient_matrix_UB_22      -0.0793427000
_diffrn_orient_matrix_UB_23      -0.0451057000
_diffrn_orient_matrix_UB_31      -0.0063003000
_diffrn_orient_matrix_UB_32      0.1198935000
_diffrn_orient_matrix_UB_33      -0.0341859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9662
_reflns_number_total             10454
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+8.2800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_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:
 C36(H36A,H36B), C49(H49A,H49B), C45(H45A,H45B), C33(H33A,H33B), C39(H39A,
 H39B), C37(H37A,H37B), C51(H51A,H51B), C43(H43A,H43B), C54(H54A,H54B),
 C47(H47A,H47B), C41(H41A,H41B), C53(H53A,H53B), C42(H42A,H42B), C40(H40A,H40B),
  C50(H50A,H50B), C44(H44A,H44B), C52(H52A,H52B), C46(H46A,H46B), C48(H48A,
 H48B), C34(H34A,H34B), C35(H35A,H35B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C29(H29), C4(H4), C28(H28), C20(H20), C23(H23), C5(H5),
 C30(H30), C14(H14), C31(H31), C7(H7), C21(H21), C6(H6), C13(H13), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.77609(2) 0.32682(2) 0.82600(2) 0.01499(4) Uani 1 1 d . . . . .
K1 K 0.70296(4) 0.65636(6) 0.55378(3) 0.02048(13) Uani 1 1 d . . . . .
O1 O 0.87470(13) 0.5067(2) 0.86825(9) 0.0219(4) Uani 1 1 d . . . . .
O004 O 0.84970(13) 0.7706(2) 0.60268(9) 0.0219(4) Uani 1 1 d . . . . .
O005 O 0.74595(14) 0.4075(2) 0.58272(9) 0.0242(5) Uani 1 1 d . . . . .
O006 O 0.71958(14) 0.8611(2) 0.62615(10) 0.0248(5) Uani 1 1 d . . . . .
O007 O 0.58268(14) 0.7754(2) 0.46512(10) 0.0275(5) Uani 1 1 d . . . . .
O008 O 0.60244(14) 0.5036(2) 0.58979(9) 0.0242(5) Uani 1 1 d . . . . .
O009 O 0.70546(14) 0.6427(2) 0.44893(9) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.84252(16) 0.5449(2) 0.53512(11) 0.0218(5) Uani 1 1 d . . . . .
N1 N 0.56205(17) 0.7754(3) 0.57278(12) 0.0262(6) Uani 1 1 d . . . . .
C11 C 0.82202(18) 0.4449(3) 0.74098(12) 0.0198(6) Uani 1 1 d . . . . .
C27 C 0.82739(19) 0.0724(3) 0.84978(12) 0.0193(6) Uani 1 1 d . . . . .
C3 C 0.62728(18) 0.3238(3) 0.74700(12) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.64102(18) 0.4528(3) 0.76596(12) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.77163(18) 0.5312(3) 0.75394(12) 0.0195(6) Uani 1 1 d . . . . .
C26 C 0.88004(18) 0.1555(3) 0.88570(13) 0.0197(6) Uani 1 1 d . . . . .
C25 C 0.88091(18) 0.2483(3) 0.92470(12) 0.0200(6) Uani 1 1 d . . . . .
C36 C 0.95662(19) 0.5069(3) 0.87797(14) 0.0252(7) Uani 1 1 d . . . . .
H36A H 0.968876 0.468091 0.847557 0.030 Uiso 1 1 calc R U . . .
H36B H 0.983795 0.459807 0.911151 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7461(2) 0.3221(3) 0.92571(13) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.81497(18) 0.3100(3) 0.73185(12) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.67531(18) 0.2393(3) 0.73036(12) 0.0194(6) Uani 1 1 d . . . . .
C49 C 0.5163(2) 0.8431(3) 0.52440(15) 0.0289(7) Uani 1 1 d . . . . .
H49A H 0.540043 0.926657 0.523753 0.035 Uiso 1 1 calc R U . . .
H49B H 0.464139 0.857500 0.526403 0.035 Uiso 1 1 calc R U . . .
C15 C 0.88204(19) 0.2450(3) 0.72805(13) 0.0243(7) Uani 1 1 d . . . . .
H15 H 0.879729 0.155663 0.725008 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8931(2) 0.5012(3) 0.73958(13) 0.0245(7) Uani 1 1 d . . . . .
H12 H 0.897961 0.590252 0.743208 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8547(2) 0.8356(3) 0.65072(14) 0.0260(7) Uani 1 1 d . . . . .
H45A H 0.904609 0.880013 0.664413 0.031 Uiso 1 1 calc R U . . .
H45B H 0.851295 0.774811 0.678390 0.031 Uiso 1 1 calc R U . . .
C24 C 0.82966(19) 0.3196(3) 0.94387(12) 0.0200(6) Uani 1 1 d . . . . .
C33 C 0.8514(2) 0.6268(3) 0.88505(13) 0.0234(6) Uani 1 1 d . . . . .
H33A H 0.822007 0.613122 0.910087 0.028 Uiso 1 1 calc R U . . .
H33B H 0.819016 0.674943 0.853650 0.028 Uiso 1 1 calc R U . . .
C17 C 0.69319(19) 0.1364(3) 0.85538(13) 0.0233(6) Uani 1 1 d . . . . .
C39 C 0.6454(2) 0.4018(3) 0.62087(13) 0.0254(7) Uani 1 1 d . . . . .
H39A H 0.610347 0.344089 0.631252 0.031 Uiso 1 1 calc R U . . .
H39B H 0.683315 0.435198 0.654067 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5159(2) 0.6738(3) 0.58551(16) 0.0303(8) Uani 1 1 d . . . . .
H37A H 0.483194 0.634566 0.551719 0.036 Uiso 1 1 calc R U . . .
H37B H 0.481629 0.710544 0.603849 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5779(2) 0.7190(4) 0.41504(14) 0.0321(8) Uani 1 1 d . . . . .
H51A H 0.540744 0.766084 0.385352 0.039 Uiso 1 1 calc R U . . .
H51B H 0.559653 0.630851 0.414015 0.039 Uiso 1 1 calc R U . . .
C29 C 0.8239(3) -0.0986(3) 0.78541(14) 0.0313(8) Uani 1 1 d . . . . .
H29 H 0.850453 -0.152462 0.768574 0.038 Uiso 1 1 calc R U . . .
C43 C 0.90765(19) 0.6308(3) 0.55640(14) 0.0248(7) Uani 1 1 d . . . . .
H43A H 0.903189 0.700242 0.530438 0.030 Uiso 1 1 calc R U . . .
H43B H 0.955804 0.584518 0.559945 0.030 Uiso 1 1 calc R U . . .
C54 C 0.8249(2) 0.5312(3) 0.47681(14) 0.0261(7) Uani 1 1 d . . . . .
H54A H 0.794113 0.453618 0.464847 0.031 Uiso 1 1 calc R U . . .
H54B H 0.873578 0.521041 0.468846 0.031 Uiso 1 1 calc R U . . .
C4 C 0.55667(19) 0.2667(3) 0.74851(14) 0.0248(7) Uani 1 1 d . . . . .
H4 H 0.545428 0.183513 0.734789 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8628(2) -0.0110(3) 0.82144(13) 0.0257(7) Uani 1 1 d . . . . .
H28 H 0.916669 -0.004006 0.828453 0.031 Uiso 1 1 calc R U . . .
C9 C 0.70302(19) 0.5342(3) 0.76720(13) 0.0211(6) Uani 1 1 d . . . . .
C20 C 0.7106(2) 0.4177(3) 0.94871(14) 0.0293(7) Uani 1 1 d . . . . .
H20 H 0.656176 0.424990 0.935469 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6553(2) 0.9432(3) 0.61826(15) 0.0288(7) Uani 1 1 d . . . . .
H47A H 0.644358 0.988688 0.583763 0.035 Uiso 1 1 calc R U . . .
H47B H 0.666685 1.006261 0.647529 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7908(2) 0.3422(3) 0.55629(16) 0.0282(7) Uani 1 1 d . . . . .
H41A H 0.760682 0.329359 0.518014 0.034 Uiso 1 1 calc R U . . .
H41B H 0.806157 0.258502 0.573063 0.034 Uiso 1 1 calc R U . . .
C1 C 0.75050(19) 0.2307(3) 0.72719(12) 0.0192(6) Uani 1 1 d . . . . .
C53 C 0.7812(2) 0.6420(3) 0.44532(14) 0.0255(7) Uani 1 1 d . . . . .
H53A H 0.807937 0.721618 0.460004 0.031 Uiso 1 1 calc R U . . .
H53B H 0.778634 0.634996 0.407305 0.031 Uiso 1 1 calc R U . . .
C42 C 0.8615(2) 0.4210(3) 0.56122(15) 0.0277(7) Uani 1 1 d . . . . .
H42A H 0.890657 0.433547 0.599691 0.033 Uiso 1 1 calc R U . . .
H42B H 0.894986 0.374619 0.544850 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6866(2) 0.3306(3) 0.58894(14) 0.0252(7) Uani 1 1 d . . . . .
H40A H 0.708585 0.251660 0.607809 0.030 Uiso 1 1 calc R U . . .
H40B H 0.650042 0.308176 0.553317 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8681(2) 0.4089(3) 0.98514(13) 0.0273(7) Uani 1 1 d . . . . .
H23 H 0.922696 0.409289 0.997512 0.033 Uiso 1 1 calc R U . . .
C50 C 0.5093(2) 0.7751(4) 0.47275(15) 0.0286(7) Uani 1 1 d . . . . .
H50A H 0.491946 0.687299 0.474507 0.034 Uiso 1 1 calc R U . . .
H50B H 0.470950 0.818075 0.442314 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5051(2) 0.3237(3) 0.76821(15) 0.0293(8) Uani 1 1 d . . . . .
H5 H 0.459566 0.281228 0.768038 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7445(2) 0.0615(3) 0.83773(12) 0.0211(6) Uani 1 1 d . . . . .
C44 C 0.91281(19) 0.6866(3) 0.61026(14) 0.0252(7) Uani 1 1 d . . . . .
H44A H 0.910879 0.618690 0.635570 0.030 Uiso 1 1 calc R U . . .
H44B H 0.961913 0.732795 0.625397 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7434(2) -0.1091(3) 0.77311(14) 0.0314(8) Uani 1 1 d . . . . .
H30 H 0.715136 -0.169203 0.747534 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9479(2) 0.3025(4) 0.72852(14) 0.0292(7) Uani 1 1 d . . . . .
H14 H 0.990042 0.254559 0.725589 0.035 Uiso 1 1 calc R U . . .
C52 C 0.6553(2) 0.7213(4) 0.40851(14) 0.0290(7) Uani 1 1 d . . . . .
H52A H 0.652047 0.689920 0.372458 0.035 Uiso 1 1 calc R U . . .
H52B H 0.675348 0.808759 0.412259 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7069(2) -0.0323(3) 0.79827(13) 0.0261(7) Uani 1 1 d . . . . .
H31 H 0.652762 -0.040896 0.789277 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7901(2) 0.9290(3) 0.63954(14) 0.0249(7) Uani 1 1 d . . . . .
H46A H 0.796325 0.982098 0.671581 0.030 Uiso 1 1 calc R U . . .
H46B H 0.790272 0.984685 0.609416 0.030 Uiso 1 1 calc R U . . .
C18 C 0.69294(19) 0.2423(3) 0.88782(13) 0.0229(6) Uani 1 1 d . . . . .
C7 C 0.5855(2) 0.5078(3) 0.78745(14) 0.0254(7) Uani 1 1 d . . . . .
H7 H 0.594635 0.591143 0.801377 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5871(2) 0.8646(4) 0.61791(15) 0.0309(7) Uani 1 1 d . . . . .
H48A H 0.600110 0.816690 0.651941 0.037 Uiso 1 1 calc R U . . .
H48B H 0.543719 0.921486 0.616406 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9260(2) 0.6970(3) 0.91281(14) 0.0278(7) Uani 1 1 d . . . . .
H34A H 0.945573 0.677847 0.951663 0.033 Uiso 1 1 calc R U . . .
H34B H 0.919245 0.789360 0.907749 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9794(2) 0.6444(4) 0.88373(14) 0.0284(7) Uani 1 1 d . . . . .
H35A H 0.969768 0.684947 0.848318 0.034 Uiso 1 1 calc R U . . .
H35B H 1.034116 0.655122 0.905415 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5657(2) 0.5734(3) 0.62096(14) 0.0283(7) Uani 1 1 d . . . . .
H38A H 0.604744 0.613021 0.651991 0.034 Uiso 1 1 calc R U . . .
H38B H 0.533669 0.516382 0.634672 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7504(3) 0.4985(4) 0.98839(15) 0.0346(8) Uani 1 1 d . . . . .
H21 H 0.723812 0.557864 1.002886 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5209(2) 0.4478(3) 0.78900(16) 0.0292(7) Uani 1 1 d . . . . .
H6 H 0.486602 0.488694 0.803916 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9530(2) 0.4365(4) 0.73351(14) 0.0275(7) Uani 1 1 d . . . . .
H13 H 0.997813 0.479577 0.732567 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8313(3) 0.4930(3) 1.00761(14) 0.0324(8) Uani 1 1 d . . . . .
H22 H 0.859857 0.547082 1.035810 0.039 Uiso 1 1 calc R U . . .
H25 H 0.935(2) 0.273(3) 0.9419(15) 0.016(9) Uiso 1 1 d . . . . .
H2 H 0.652(3) 0.156(4) 0.7237(17) 0.026(10) Uiso 1 1 d . . . . .
H17 H 0.641(3) 0.113(4) 0.8347(17) 0.027(10) Uiso 1 1 d . . . . .
H10 H 0.797(2) 0.613(4) 0.7612(16) 0.026(10) Uiso 1 1 d . . . . .
H18 H 0.641(2) 0.274(4) 0.8805(15) 0.018(9) Uiso 1 1 d . . . . .
H26 H 0.933(2) 0.140(4) 0.8835(15) 0.018(9) Uiso 1 1 d . . . . .
H1 H 0.765(2) 0.140(4) 0.7225(16) 0.021(9) Uiso 1 1 d . . . . .
H9 H 0.698(2) 0.613(4) 0.7814(17) 0.027(10) 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
U1 O1 2.618(2) . ?
U1 C3 2.850(3) . ?
U1 C8 2.811(3) . ?
U1 C26 2.734(3) . ?
U1 C25 2.814(3) . ?
U1 C19 2.855(3) . ?
U1 C16 2.802(3) . ?
U1 C2 2.760(3) . ?
U1 C17 2.786(3) . ?
U1 C9 2.772(3) . ?
U1 C1 2.691(3) . ?
U1 C18 2.723(3) . ?
K1 O004 2.855(2) . ?
K1 O005 2.788(2) . ?
K1 O006 2.839(2) . ?
K1 O007 2.931(2) . ?
K1 O008 2.842(2) . ?
K1 O009 2.782(2) . ?
K1 N2 3.007(3) . ?
K1 N1 3.066(3) . ?
O1 C36 1.444(4) . ?
O1 C33 1.457(4) . ?
O004 C45 1.418(4) . ?
O004 C44 1.424(4) . ?
O005 C41 1.421(4) . ?
O005 C40 1.414(4) . ?
O006 C47 1.427(4) . ?
O006 C46 1.424(4) . ?
O007 C51 1.425(4) . ?
O007 C50 1.428(4) . ?
O008 C39 1.428(4) . ?
O008 C38 1.428(4) . ?
O009 C53 1.427(4) . ?
O009 C52 1.429(4) . ?
N2 C43 1.463(4) . ?
N2 C54 1.471(4) . ?
N2 C42 1.471(4) . ?
N1 C49 1.467(5) . ?
N1 C37 1.475(5) . ?
N1 C48 1.472(5) . ?
C11 C10 1.420(5) . ?
C11 C16 1.449(4) . ?
C11 C12 1.448(5) . ?
C27 C26 1.420(5) . ?
C27 C28 1.441(4) . ?
C27 C32 1.456(5) . ?
C3 C8 1.449(4) . ?
C3 C2 1.424(4) . ?
C3 C4 1.445(5) . ?
C8 C9 1.422(5) . ?
C8 C7 1.441(4) . ?
C10 C9 1.415(5) . ?
C10 H10 0.97(4) . ?
C26 C25 1.419(5) . ?
C26 H26 1.01(4) . ?
C25 C24 1.422(5) . ?
C25 H25 0.98(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.509(5) . ?
C19 C24 1.453(5) . ?
C19 C20 1.442(5) . ?
C19 C18 1.427(5) . ?
C16 C15 1.444(5) . ?
C16 C1 1.425(4) . ?
C2 C1 1.415(5) . ?
C2 H2 0.97(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.508(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.353(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.500(5) . ?
C24 C23 1.442(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(5) . ?
C17 C32 1.423(5) . ?
C17 C18 1.411(5) . ?
C17 H17 0.97(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.505(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.513(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.490(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.355(5) . ?
C29 C30 1.414(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.512(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.510(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(5) . ?
C28 H28 0.9500 . ?
C9 H9 0.93(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.504(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.515(5) . ?
C1 H1 1.02(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.365(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.418(5) . ?
C32 C31 1.443(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.357(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.427(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C31 H31 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C18 H18 0.98(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.360(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.533(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.408(6) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C22 H22 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
O1 U1 C3 133.40(8) . . ?
O1 U1 C8 104.89(8) . . ?
O1 U1 C26 88.89(9) . . ?
O1 U1 C25 69.53(8) . . ?
O1 U1 C19 86.30(8) . . ?
O1 U1 C16 94.73(8) . . ?
O1 U1 C2 143.18(8) . . ?
O1 U1 C17 140.84(9) . . ?
O1 U1 C9 78.66(8) . . ?
O1 U1 C1 124.51(8) . . ?
O1 U1 C18 115.55(9) . . ?
C3 U1 C19 104.21(10) . . ?
C8 U1 C3 29.65(9) . . ?
C8 U1 C25 151.11(9) . . ?
C8 U1 C19 97.30(9) . . ?
C26 U1 C3 137.65(9) . . ?
C26 U1 C8 164.63(10) . . ?
C26 U1 C25 29.60(10) . . ?
C26 U1 C19 76.50(9) . . ?
C26 U1 C16 97.78(9) . . ?
C26 U1 C2 116.04(9) . . ?
C26 U1 C17 72.69(10) . . ?
C26 U1 C9 165.87(10) . . ?
C25 U1 C3 151.51(9) . . ?
C25 U1 C19 54.76(10) . . ?
C16 U1 C3 79.23(9) . . ?
C16 U1 C8 87.98(9) . . ?
C16 U1 C25 120.30(9) . . ?
C16 U1 C19 174.18(9) . . ?
C2 U1 C3 29.35(9) . . ?
C2 U1 C8 55.74(9) . . ?
C2 U1 C25 143.14(9) . . ?
C2 U1 C19 124.17(10) . . ?
C2 U1 C16 57.22(10) . . ?
C2 U1 C17 75.19(10) . . ?
C2 U1 C9 72.32(9) . . ?
C17 U1 C3 73.30(9) . . ?
C17 U1 C8 92.13(9) . . ?
C17 U1 C25 78.54(9) . . ?
C17 U1 C19 56.29(10) . . ?
C17 U1 C16 121.32(10) . . ?
C9 U1 C3 54.86(9) . . ?
C9 U1 C8 29.49(9) . . ?
C9 U1 C25 144.43(10) . . ?
C9 U1 C19 108.97(9) . . ?
C9 U1 C16 76.84(9) . . ?
C9 U1 C17 121.33(10) . . ?
C1 U1 C3 57.62(10) . . ?
C1 U1 C8 77.90(9) . . ?
C1 U1 C26 100.09(9) . . ?
C1 U1 C25 129.38(9) . . ?
C1 U1 C19 149.14(10) . . ?
C1 U1 C16 29.99(9) . . ?
C1 U1 C2 30.06(10) . . ?
C1 U1 C17 93.16(10) . . ?
C1 U1 C9 81.87(9) . . ?
C1 U1 C18 119.91(10) . . ?
C18 U1 C3 80.84(10) . . ?
C18 U1 C8 85.86(9) . . ?
C18 U1 C26 81.99(10) . . ?
C18 U1 C25 72.47(10) . . ?
C18 U1 C19 29.52(10) . . ?
C18 U1 C16 149.68(10) . . ?
C18 U1 C2 95.43(10) . . ?
C18 U1 C17 29.66(11) . . ?
C18 U1 C9 109.33(10) . . ?
O004 K1 O007 122.38(7) . . ?
O004 K1 N2 60.56(7) . . ?
O004 K1 N1 118.49(7) . . ?
O005 K1 O004 97.77(7) . . ?
O005 K1 O006 125.48(7) . . ?
O005 K1 O007 134.35(7) . . ?
O005 K1 O008 61.78(7) . . ?
O005 K1 N2 59.46(7) . . ?
O005 K1 N1 121.62(8) . . ?
O006 K1 O004 59.53(7) . . ?
O006 K1 O007 95.46(7) . . ?
O006 K1 O008 98.69(7) . . ?
O006 K1 N2 119.91(7) . . ?
O006 K1 N1 59.21(7) . . ?
O007 K1 N2 120.13(8) . . ?
O007 K1 N1 59.59(7) . . ?
O008 K1 O004 135.46(7) . . ?
O008 K1 O007 96.15(7) . . ?
O008 K1 N2 120.87(7) . . ?
O008 K1 N1 60.27(7) . . ?
O009 K1 O004 98.76(7) . . ?
O009 K1 O005 97.34(7) . . ?
O009 K1 O006 132.37(8) . . ?
O009 K1 O007 58.81(7) . . ?
O009 K1 O008 121.61(7) . . ?
O009 K1 N2 61.76(8) . . ?
O009 K1 N1 118.10(8) . . ?
N2 K1 N1 178.82(8) . . ?
C36 O1 U1 128.00(19) . . ?
C36 O1 C33 109.7(2) . . ?
C33 O1 U1 122.28(18) . . ?
C45 O004 K1 112.7(2) . . ?
C45 O004 C44 111.4(2) . . ?
C44 O004 K1 113.98(18) . . ?
C41 O005 K1 119.0(2) . . ?
C40 O005 K1 114.58(19) . . ?
C40 O005 C41 111.7(3) . . ?
C47 O006 K1 117.70(19) . . ?
C46 O006 K1 116.33(18) . . ?
C46 O006 C47 111.8(3) . . ?
C51 O007 K1 111.2(2) . . ?
C51 O007 C50 110.6(3) . . ?
C50 O007 K1 112.97(19) . . ?
C39 O008 K1 108.84(19) . . ?
C38 O008 K1 112.20(19) . . ?
C38 O008 C39 109.8(2) . . ?
C53 O009 K1 113.45(19) . . ?
C53 O009 C52 111.2(3) . . ?
C52 O009 K1 119.7(2) . . ?
C43 N2 K1 109.20(18) . . ?
C43 N2 C54 109.7(3) . . ?
C43 N2 C42 109.6(3) . . ?
C54 N2 K1 107.41(19) . . ?
C54 N2 C42 109.8(3) . . ?
C42 N2 K1 111.1(2) . . ?
C49 N1 K1 109.6(2) . . ?
C49 N1 C37 110.2(3) . . ?
C49 N1 C48 109.2(3) . . ?
C37 N1 K1 108.4(2) . . ?
C48 N1 K1 109.7(2) . . ?
C48 N1 C37 109.7(3) . . ?
C10 C11 U1 73.60(17) . . ?
C10 C11 C16 130.2(3) . . ?
C10 C11 C12 113.9(3) . . ?
C16 C11 U1 70.84(17) . . ?
C12 C11 U1 133.2(2) . . ?
C12 C11 C16 115.8(3) . . ?
C26 C27 U1 70.47(16) . . ?
C26 C27 C28 113.6(3) . . ?
C26 C27 C32 129.3(3) . . ?
C28 C27 U1 129.6(2) . . ?
C28 C27 C32 117.1(3) . . ?
C32 C27 U1 77.24(16) . . ?
C8 C3 U1 73.69(17) . . ?
C2 C3 U1 71.79(17) . . ?
C2 C3 C8 130.1(3) . . ?
C2 C3 C4 113.4(3) . . ?
C4 C3 U1 130.0(2) . . ?
C4 C3 C8 116.3(3) . . ?
C3 C8 U1 76.66(17) . . ?
C9 C8 U1 73.73(17) . . ?
C9 C8 C3 129.0(3) . . ?
C9 C8 C7 114.2(3) . . ?
C7 C8 U1 125.4(2) . . ?
C7 C8 C3 116.8(3) . . ?
U1 C10 H10 130(2) . . ?
C11 C10 U1 77.99(17) . . ?
C11 C10 H10 109(3) . . ?
C9 C10 U1 71.89(17) . . ?
C9 C10 C11 141.0(3) . . ?
C9 C10 H10 109(3) . . ?
U1 C26 H26 126(2) . . ?
C27 C26 U1 80.23(18) . . ?
C27 C26 H26 109(2) . . ?
C25 C26 U1 78.32(17) . . ?
C25 C26 C27 139.3(3) . . ?
C25 C26 H26 112(2) . . ?
U1 C25 H25 129(2) . . ?
C26 C25 U1 72.09(17) . . ?
C26 C25 C24 140.6(3) . . ?
C26 C25 H25 107(2) . . ?
C24 C25 U1 80.63(17) . . ?
C24 C25 H25 112(2) . . ?
O1 C36 H36A 110.8 . . ?
O1 C36 H36B 110.8 . . ?
O1 C36 C35 105.0(3) . . ?
H36A C36 H36B 108.8 . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.7 . . ?
C24 C19 U1 78.71(18) . . ?
C20 C19 U1 128.6(2) . . ?
C20 C19 C24 116.7(3) . . ?
C18 C19 U1 70.10(18) . . ?
C18 C19 C24 129.1(3) . . ?
C18 C19 C20 114.2(3) . . ?
C11 C16 U1 79.91(17) . . ?
C15 C16 U1 124.1(2) . . ?
C15 C16 C11 116.7(3) . . ?
C1 C16 U1 70.71(17) . . ?
C1 C16 C11 128.5(3) . . ?
C1 C16 C15 114.7(3) . . ?
U1 C2 H2 126(3) . . ?
C3 C2 U1 78.86(18) . . ?
C3 C2 H2 111(3) . . ?
C1 C2 U1 72.31(17) . . ?
C1 C2 C3 140.7(3) . . ?
C1 C2 H2 108(3) . . ?
N1 C49 H49A 108.7 . . ?
N1 C49 H49B 108.7 . . ?
N1 C49 C50 114.1(3) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C16 C15 H15 117.7 . . ?
C14 C15 C16 124.6(3) . . ?
C14 C15 H15 117.7 . . ?
C11 C12 H12 117.6 . . ?
C13 C12 C11 124.8(3) . . ?
C13 C12 H12 117.6 . . ?
O004 C45 H45A 109.9 . . ?
O004 C45 H45B 109.9 . . ?
O004 C45 C46 109.2(3) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C25 C24 U1 70.84(17) . . ?
C25 C24 C19 130.1(3) . . ?
C25 C24 C23 113.4(3) . . ?
C19 C24 U1 72.28(17) . . ?
C23 C24 U1 133.9(2) . . ?
C23 C24 C19 116.3(3) . . ?
O1 C33 H33A 110.7 . . ?
O1 C33 H33B 110.7 . . ?
O1 C33 C34 105.4(3) . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
U1 C17 H17 124(2) . . ?
C32 C17 U1 80.33(18) . . ?
C32 C17 H17 109(3) . . ?
C18 C17 U1 72.69(19) . . ?
C18 C17 C32 140.8(3) . . ?
C18 C17 H17 110(2) . . ?
O008 C39 H39A 109.6 . . ?
O008 C39 H39B 109.6 . . ?
O008 C39 C40 110.1(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N1 C37 H37A 109.2 . . ?
N1 C37 H37B 109.2 . . ?
N1 C37 C38 112.1(3) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
O007 C51 H51A 109.9 . . ?
O007 C51 H51B 109.9 . . ?
O007 C51 C52 109.0(3) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
N2 C43 H43A 108.9 . . ?
N2 C43 H43B 108.9 . . ?
N2 C43 C44 113.4(3) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
N2 C54 H54A 108.9 . . ?
N2 C54 H54B 108.9 . . ?
N2 C54 C53 113.3(3) . . ?
H54A C54 H54B 107.7 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C3 C4 H4 117.7 . . ?
C5 C4 C3 124.6(3) . . ?
C5 C4 H4 117.7 . . ?
C27 C28 H28 118.0 . . ?
C29 C28 C27 124.0(4) . . ?
C29 C28 H28 118.0 . . ?
U1 C9 H9 125(3) . . ?
C8 C9 U1 76.78(17) . . ?
C8 C9 H9 112(3) . . ?
C10 C9 U1 79.10(18) . . ?
C10 C9 C8 138.9(3) . . ?
C10 C9 H9 110(3) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 C19 124.0(4) . . ?
C21 C20 H20 118.0 . . ?
O006 C47 H47A 110.1 . . ?
O006 C47 H47B 110.1 . . ?
O006 C47 C48 108.2(3) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
O005 C41 H41A 110.1 . . ?
O005 C41 H41B 110.1 . . ?
O005 C41 C42 107.9(3) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
U1 C1 H1 120(2) . . ?
C16 C1 U1 79.30(18) . . ?
C16 C1 H1 109(2) . . ?
C2 C1 U1 77.64(18) . . ?
C2 C1 C16 139.3(3) . . ?
C2 C1 H1 111(2) . . ?
O009 C53 C54 108.9(3) . . ?
O009 C53 H53A 109.9 . . ?
O009 C53 H53B 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
N2 C42 C41 112.7(3) . . ?
N2 C42 H42A 109.0 . . ?
N2 C42 H42B 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
O005 C40 C39 108.9(3) . . ?
O005 C40 H40A 109.9 . . ?
O005 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C24 C23 H23 117.8 . . ?
C22 C23 C24 124.4(4) . . ?
C22 C23 H23 117.8 . . ?
O007 C50 C49 108.5(3) . . ?
O007 C50 H50A 110.0 . . ?
O007 C50 H50B 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C27 C32 U1 73.52(16) . . ?
C17 C32 U1 70.83(17) . . ?
C17 C32 C27 130.0(3) . . ?
C17 C32 C31 114.0(3) . . ?
C31 C32 U1 131.0(2) . . ?
C31 C32 C27 115.7(3) . . ?
O004 C44 C43 108.2(3) . . ?
O004 C44 H44A 110.1 . . ?
O004 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C13 C14 H14 120.6 . . ?
O009 C52 C51 108.3(3) . . ?
O009 C52 H52A 110.0 . . ?
O009 C52 H52B 110.0 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C32 C31 H31 117.7 . . ?
C30 C31 C32 124.6(3) . . ?
C30 C31 H31 117.7 . . ?
O006 C46 C45 108.3(3) . . ?
O006 C46 H46A 110.0 . . ?
O006 C46 H46B 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
U1 C18 H18 118(2) . . ?
C19 C18 U1 80.38(19) . . ?
C19 C18 H18 110(2) . . ?
C17 C18 U1 77.65(19) . . ?
C17 C18 C19 139.4(3) . . ?
C17 C18 H18 110(2) . . ?
C8 C7 H7 118.0 . . ?
C6 C7 C8 124.0(3) . . ?
C6 C7 H7 118.0 . . ?
N1 C48 C47 113.7(3) . . ?
N1 C48 H48A 108.8 . . ?
N1 C48 H48B 108.8 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C33 C34 H34A 111.4 . . ?
C33 C34 H34B 111.4 . . ?
C33 C34 C35 101.8(3) . . ?
H34A C34 H34B 109.3 . . ?
C35 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C36 C35 C34 101.5(3) . . ?
C36 C35 H35A 111.5 . . ?
C36 C35 H35B 111.5 . . ?
C34 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
O008 C38 C37 108.3(3) . . ?
O008 C38 H38A 110.0 . . ?
O008 C38 H38B 110.0 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C36 C35 160.48(19) . . . . ?
U1 O1 C33 C34 173.73(19) . . . . ?
U1 C11 C10 C9 -39.8(4) . . . . ?
U1 C11 C16 C15 -123.3(3) . . . . ?
U1 C11 C16 C1 55.2(3) . . . . ?
U1 C11 C12 C13 83.5(4) . . . . ?
U1 C27 C26 C25 59.0(4) . . . . ?
U1 C27 C28 C29 -96.8(4) . . . . ?
U1 C27 C32 C17 -45.9(3) . . . . ?
U1 C27 C32 C31 128.0(2) . . . . ?
U1 C3 C8 C9 55.8(3) . . . . ?
U1 C3 C8 C7 -123.2(3) . . . . ?
U1 C3 C2 C1 -43.1(4) . . . . ?
U1 C3 C4 C5 87.6(4) . . . . ?
U1 C8 C9 C10 55.6(4) . . . . ?
U1 C8 C7 C6 -94.9(4) . . . . ?
U1 C10 C9 C8 -54.9(4) . . . . ?
U1 C26 C25 C24 48.5(4) . . . . ?
U1 C25 C24 C19 44.5(3) . . . . ?
U1 C25 C24 C23 -130.5(2) . . . . ?
U1 C19 C24 C25 -44.0(3) . . . . ?
U1 C19 C24 C23 130.9(3) . . . . ?
U1 C19 C20 C21 -101.5(4) . . . . ?
U1 C19 C18 C17 57.9(4) . . . . ?
U1 C16 C15 C14 -101.0(4) . . . . ?
U1 C16 C1 C2 56.3(4) . . . . ?
U1 C2 C1 C16 -56.8(4) . . . . ?
U1 C24 C23 C22 90.6(4) . . . . ?
U1 C17 C32 C27 46.8(3) . . . . ?
U1 C17 C32 C31 -127.2(2) . . . . ?
U1 C17 C18 C19 -58.8(4) . . . . ?
U1 C32 C31 C30 90.8(4) . . . . ?
K1 O004 C45 C46 -54.4(3) . . . . ?
K1 O004 C44 C43 56.5(3) . . . . ?
K1 O005 C41 C42 54.0(3) . . . . ?
K1 O005 C40 C39 -45.3(3) . . . . ?
K1 O006 C47 C48 55.2(3) . . . . ?
K1 O006 C46 C45 -44.6(3) . . . . ?
K1 O007 C51 C52 -53.8(3) . . . . ?
K1 O007 C50 C49 58.2(3) . . . . ?
K1 O008 C39 C40 -54.8(3) . . . . ?
K1 O008 C38 C37 63.2(3) . . . . ?
K1 O009 C53 C54 58.2(3) . . . . ?
K1 O009 C52 C51 -43.9(3) . . . . ?
K1 N2 C43 C44 42.3(3) . . . . ?
K1 N2 C54 C53 40.8(3) . . . . ?
K1 N2 C42 C41 39.7(3) . . . . ?
K1 N1 C49 C50 40.8(3) . . . . ?
K1 N1 C37 C38 39.1(3) . . . . ?
K1 N1 C48 C47 40.6(3) . . . . ?
O1 C36 C35 C34 36.3(3) . . . . ?
O1 C33 C34 C35 29.2(3) . . . . ?
O004 C45 C46 O006 66.4(3) . . . . ?
O005 C41 C42 N2 -62.0(4) . . . . ?
O006 C47 C48 N1 -64.6(4) . . . . ?
O007 C51 C52 O009 65.0(4) . . . . ?
O008 C39 C40 O005 69.7(3) . . . . ?
N2 C43 C44 O004 -68.6(4) . . . . ?
N2 C54 C53 O009 -69.2(3) . . . . ?
N1 C49 C50 O007 -69.2(4) . . . . ?
N1 C37 C38 O008 -71.0(4) . . . . ?
C11 C10 C9 U1 41.2(4) . . . . ?
C11 C10 C9 C8 -13.7(7) . . . . ?
C11 C16 C15 C14 -5.0(5) . . . . ?
C11 C16 C1 U1 -58.9(3) . . . . ?
C11 C16 C1 C2 -2.6(6) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C27 C26 C25 U1 -59.6(4) . . . . ?
C27 C26 C25 C24 -11.1(7) . . . . ?
C27 C32 C31 C30 0.7(5) . . . . ?
C3 C8 C9 U1 -56.9(3) . . . . ?
C3 C8 C9 C10 -1.3(6) . . . . ?
C3 C8 C7 C6 -2.4(5) . . . . ?
C3 C2 C1 U1 44.7(4) . . . . ?
C3 C2 C1 C16 -12.2(7) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C8 C3 C2 U1 48.5(3) . . . . ?
C8 C3 C2 C1 5.4(6) . . . . ?
C8 C3 C4 C5 -2.7(5) . . . . ?
C8 C7 C6 C5 -0.5(5) . . . . ?
C10 C11 C16 U1 -46.8(3) . . . . ?
C10 C11 C16 C15 -170.1(3) . . . . ?
C10 C11 C16 C1 8.4(5) . . . . ?
C10 C11 C12 C13 173.1(3) . . . . ?
C26 C27 C28 C29 179.6(3) . . . . ?
C26 C27 C32 U1 51.1(3) . . . . ?
C26 C27 C32 C17 5.2(5) . . . . ?
C26 C27 C32 C31 179.1(3) . . . . ?
C26 C25 C24 U1 -46.2(4) . . . . ?
C26 C25 C24 C19 -1.8(6) . . . . ?
C26 C25 C24 C23 -176.8(4) . . . . ?
C25 C24 C23 C22 176.0(3) . . . . ?
C36 O1 C33 C34 -7.1(3) . . . . ?
C19 C24 C23 C22 0.3(5) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C16 C11 C10 U1 45.9(3) . . . . ?
C16 C11 C10 C9 6.1(7) . . . . ?
C16 C11 C12 C13 -3.8(5) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C2 C3 C8 U1 -47.8(3) . . . . ?
C2 C3 C8 C9 8.0(5) . . . . ?
C2 C3 C8 C7 -171.0(3) . . . . ?
C2 C3 C4 C5 173.0(3) . . . . ?
C49 N1 C37 C38 159.1(3) . . . . ?
C49 N1 C48 C47 -79.6(4) . . . . ?
C15 C16 C1 U1 119.5(3) . . . . ?
C15 C16 C1 C2 175.9(4) . . . . ?
C15 C14 C13 C12 2.4(5) . . . . ?
C12 C11 C10 U1 -130.5(2) . . . . ?
C12 C11 C10 C9 -170.3(4) . . . . ?
C12 C11 C16 U1 129.6(2) . . . . ?
C12 C11 C16 C15 6.3(4) . . . . ?
C12 C11 C16 C1 -175.2(3) . . . . ?
C45 O004 C44 C43 -174.5(3) . . . . ?
C24 C19 C20 C21 -4.5(5) . . . . ?
C24 C19 C18 U1 -55.8(3) . . . . ?
C24 C19 C18 C17 2.2(6) . . . . ?
C24 C23 C22 C21 -2.8(5) . . . . ?
C33 O1 C36 C35 -18.7(3) . . . . ?
C33 C34 C35 C36 -39.7(3) . . . . ?
C17 C32 C31 C30 175.6(3) . . . . ?
C39 O008 C38 C37 -175.7(3) . . . . ?
C37 N1 C49 C50 -78.5(4) . . . . ?
C37 N1 C48 C47 159.6(3) . . . . ?
C51 O007 C50 C49 -176.4(3) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C43 N2 C54 C53 -77.8(3) . . . . ?
C43 N2 C42 C41 160.5(3) . . . . ?
C54 N2 C43 C44 159.8(3) . . . . ?
C54 N2 C42 C41 -78.9(4) . . . . ?
C4 C3 C8 U1 127.1(3) . . . . ?
C4 C3 C8 C9 -177.2(3) . . . . ?
C4 C3 C8 C7 3.8(4) . . . . ?
C4 C3 C2 U1 -126.5(2) . . . . ?
C4 C3 C2 C1 -169.6(4) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
C28 C27 C26 U1 125.6(2) . . . . ?
C28 C27 C26 C25 -175.4(4) . . . . ?
C28 C27 C32 U1 -128.1(3) . . . . ?
C28 C27 C32 C17 -174.1(3) . . . . ?
C28 C27 C32 C31 -0.1(4) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C9 C8 C7 C6 178.4(3) . . . . ?
C20 C19 C24 U1 -127.7(3) . . . . ?
C20 C19 C24 C25 -171.7(3) . . . . ?
C20 C19 C24 C23 3.2(4) . . . . ?
C20 C19 C18 U1 124.4(3) . . . . ?
C20 C19 C18 C17 -177.7(4) . . . . ?
C20 C21 C22 C23 1.6(5) . . . . ?
C47 O006 C46 C45 176.2(3) . . . . ?
C41 O005 C40 C39 175.6(3) . . . . ?
C1 C16 C15 C14 176.3(3) . . . . ?
C53 O009 C52 C51 -179.3(3) . . . . ?
C42 N2 C43 C44 -79.6(3) . . . . ?
C42 N2 C54 C53 161.7(3) . . . . ?
C40 O005 C41 C42 -168.9(3) . . . . ?
C50 O007 C51 C52 179.9(3) . . . . ?
C32 C27 C26 U1 -53.6(3) . . . . ?
C32 C27 C26 C25 5.3(6) . . . . ?
C32 C27 C28 C29 -1.0(5) . . . . ?
C32 C17 C18 U1 48.7(4) . . . . ?
C32 C17 C18 C19 -10.1(8) . . . . ?
C44 O004 C45 C46 176.0(3) . . . . ?
C30 C29 C28 C27 1.6(5) . . . . ?
C52 O009 C53 C54 -163.5(3) . . . . ?
C46 O006 C47 C48 -166.2(3) . . . . ?
C18 C19 C24 U1 52.4(3) . . . . ?
C18 C19 C24 C25 8.4(5) . . . . ?
C18 C19 C24 C23 -176.7(3) . . . . ?
C18 C19 C20 C21 175.3(3) . . . . ?
C18 C17 C32 U1 -46.7(4) . . . . ?
C18 C17 C32 C27 0.1(7) . . . . ?
C18 C17 C32 C31 -173.9(4) . . . . ?
C7 C8 C9 U1 122.1(3) . . . . ?
C7 C8 C9 C10 177.7(4) . . . . ?
C48 N1 C49 C50 161.0(3) . . . . ?
C48 N1 C37 C38 -80.7(4) . . . . ?
C38 O008 C39 C40 -178.0(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.840
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
