# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_lb857
_database_code_depnum_ccdc_archive 'CCDC 2362157'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C84 N O6 U2, 2(O), 8[C4H8O], 1[Cs]'
_chemical_formula_sum            'C116 H190 Cs N O14 U2'
_chemical_formula_weight         2431.763
_chemical_oxdiff_formula         'C116 H190 N1 O14 Cs1 U2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cs -0.71827 7.91876 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
U -4.17363 13.43374 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530 16.09270
100.61300 13.39660 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.8121(2)
_cell_length_b                   19.1272(4)
_cell_length_c                   21.0703(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.0671(19)
_cell_angle_gamma                90
_cell_volume                     5858.50(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11130
_cell_measurement_temperature    173.04(14)
_cell_measurement_theta_max      72.6160
_cell_measurement_theta_min      3.0220
_exptl_absorpt_coefficient_mu    10.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prism
_exptl_crystal_F_000             2477.520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 13 0.0359
-6 -6 10 0.0525
9 0 0 0.0704
3 12 1 0.0725
-5 10 4 0.0726
2 11 5 0.0607
-9 3 0 0.0583
-8 -2 -6 0.0773
-2 6 12 0.0486
5 4 9 0.0562
-9 -4 1 0.0735
3 -6 10 0.0599
-1 -12 4 0.0667
-1 -12 0 0.0830
1 -5 -12 0.0670
-9 4 5 0.0580
-9 1 0 0.0631
9 1 -5 0.0806
0 4 -13 0.0621

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.098
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
0.4659 -3.7122 12.6635 0.9532 0.0759 -0.2925
-5.5153 -6.2743 10.1600 0.9040 -0.2160 0.3688
9.4142 -0.1474 0.1485 -0.0531 0.0420 -0.9977
2.8302 11.6994 1.3482 -0.2748 0.9265 -0.2571
-4.8024 10.3811 4.3843 0.0218 0.8724 0.4882
1.7330 10.9425 5.3812 0.0252 0.9760 -0.2164
-9.2401 2.7306 0.2613 0.0031 0.1633 0.9866
-7.5466 -2.1331 -5.9191 -0.2792 -0.3627 0.8891
-1.8733 6.4045 11.7087 0.6080 0.7934 0.0279
4.8001 4.2921 9.3435 0.4643 0.6047 -0.6471
-9.1487 -3.5836 1.1042 0.2449 -0.2848 0.9268
3.2429 -6.4247 9.6709 0.8131 -0.1953 -0.5484
-0.7641 -11.7427 4.4410 0.6486 -0.7585 -0.0631
-1.2106 -12.3160 0.1668 0.3827 -0.9222 0.0560
0.8586 -5.1273 -12.3977 -0.6845 -0.7223 0.0985
-8.8617 3.9821 5.3778 0.3059 0.4006 0.8637
-9.4231 0.6869 0.0120 0.0480 0.0027 0.9988
9.4982 0.6325 -4.5735 -0.3926 -0.0301 -0.9192
-0.3540 3.7146 -12.7003 -0.9566 -0.0762 0.2814

_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.9939
_diffrn_reflns_Laue_measured_fraction_max 0.9702
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25396
_diffrn_reflns_point_group_measured_fraction_full 0.9939
_diffrn_reflns_point_group_measured_fraction_max 0.9702
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         72.76
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.04(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.9702
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -33.00   1.00    5.00    --  -40.66 125.00-120.00   53
  2  ω   -119.00  -2.00   1.00    5.00    --  -40.66 -19.00 120.00  117
  3  ω    -58.00 -16.00   1.00    5.00    --  -40.66 125.00 -60.00   42
  4  ω     25.00  54.00   1.00    5.00    --   40.66  57.00 -30.00   29
  5  ω    106.00 175.00   1.00   20.00    --  105.15  77.00-120.00   69
  6  ω     23.00  83.00   1.00   20.00    --  105.15 -94.00   0.00   60
  7  ω    103.00 167.00   1.00   20.00    --  105.15  77.00 -60.00   64
  8  ω    130.00 170.00   1.00   20.00    --  105.15 111.00 -90.00   40
  9  ω     25.00 104.00   1.00   20.00    --  105.15 -94.00-120.00   79
 10  ω    121.00 158.00   1.00   20.00    --  105.15  77.00 -30.00   37
 11  ω     45.00 108.00   1.00   20.00    --  105.15-108.00 -25.00   63
 12  ω     87.00 112.00   1.00   20.00    --  105.15-125.00-107.00   25
 13  ω    104.00 174.00   1.00   20.00    --  105.15  77.00-180.00   70
 14  ω     32.00  57.00   1.00   20.00    --  105.15 -94.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071546000
_diffrn_orient_matrix_UB_12      -0.0294636000
_diffrn_orient_matrix_UB_13      0.0669009000
_diffrn_orient_matrix_UB_21      0.0051972000
_diffrn_orient_matrix_UB_22      0.0747405000
_diffrn_orient_matrix_UB_23      0.0277135000
_diffrn_orient_matrix_UB_31      -0.1056143000
_diffrn_orient_matrix_UB_32      0.0055957000
_diffrn_orient_matrix_UB_33      -0.0175736000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9492
_reflns_number_total             11310
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.7075
_refine_diff_density_min         -1.9778
_refine_diff_density_rms         0.1630
_refine_ls_d_res_high            0.8072
_refine_ls_d_res_low             14.5366
_refine_ls_goodness_of_fit_ref   1.0868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    189
_refine_ls_number_parameters     768
_refine_ls_number_reflns         11310
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.0465
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+26.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1252
_olex2_refinement_description    
;
1. Restrained distances
 O3-C29 \\sim O3-C35
 with sigma of 0.02
 C41-C36 \\sim C41-C30 \\sim C45-C34 \\sim C45-C40
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O3 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Cs1 \\sim O4 \\sim O7 \\sim O5 \\sim C53 \\sim C49 \\sim O9 \\sim C61 \\sim C52
\\sim C64 \\sim C56 \\sim C54 \\sim C50 \\sim C69 \\sim C72 \\sim C62 \\sim C51
\\sim C63 \\sim C55 \\sim C70 \\sim C71 \\sim O6 \\sim C57 \\sim C60 \\sim C58
\\sim C59 \\sim O8 \\sim C65 \\sim C68 \\sim C66 \\sim C67 \\sim C76 \\sim O10
\\sim C73 \\sim C74 \\sim C75: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O9) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cs1, O4, O7, O5, C53, C49, O9, C61, C52, C64, C56, C54, C50, C69, C72, C62,
 C51, C63, C55, C70, C71, O6, C57, C60, C58, C59, O8, C65, C68, C66, C67, C76,
 O10, C73, C74, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=1-FVAR(1)
 Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C34)=FVAR(1)
 Fixed Sof: Cs1(0.5) O5(0.5) C53(0.5) H53a(0.5) H53b(0.5) C54(0.5) H54a(0.5)
 H54b(0.5) C55(0.5) H55a(0.5) H55b(0.5) C56(0.5) H56a(0.5) H56b(0.5) O7(0.5)
 C61(0.5) H61a(0.5) H61b(0.5) C62(0.5) H62a(0.5) H62b(0.5) C63(0.5) H63a(0.5)
 H63b(0.5) C64(0.5) H64a(0.5) H64b(0.5) O9(0.5) C69(0.5) H69a(0.5) H69b(0.5)
 C70(0.5) H70a(0.5) H70b(0.5) C71(0.5) H71a(0.5) H71b(0.5) C72(0.5) H72a(0.5)
 H72b(0.5) O6(0.5) C57(0.5) H57a(0.5) H57b(0.5) C58(0.5) H58a(0.5) H58b(0.5)
 C59(0.5) H59a(0.5) H59b(0.5) C60(0.5) H60a(0.5) H60b(0.5) O8(0.5) C65(0.5)
 H65a(0.5) H65b(0.5) C66(0.5) H66a(0.5) H66b(0.5) C67(0.5) H67a(0.5) H67b(0.5)
 C68(0.5) H68a(0.5) H68b(0.5) O10(0.5) C73(0.5) H73a(0.5) H73b(0.5) C74(0.5)
 H74a(0.5) H74b(0.5) C75(0.5) H75a(0.5) H75b(0.5) C76(0.5) H76a(0.5) H76b(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49a,H49b), C50(H50a,H50b), C51(H51a,H51b), C52(H52a,H52b), C53(H53a,
 H53b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b), C61(H61a,H61b),
 C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b), C69(H69a,H69b), C70(H70a,H70b),
  C71(H71a,H71b), C72(H72a,H72b), C57(H57a,H57b), C58(H58a,H58b), C59(H59a,
 H59b), C60(H60a,H60b), C65(H65a,H65b), C66(H66a,H66b), C67(H67a,H67b),
 C68(H68a,H68b), C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b), C76(H76a,H76b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C17(H17), C18(H18), C19(H19), C31(H31), C32(H32),
 C33(H33), C37(H37), C38(H38), C39(H39)
5.c Fitted pentagon refined as free rotating group:
 O4(C49,C50,C51,C52), O5(C53,C54,C55,C56), O7(C61,C62,C63,C64), O9(C69,C70,C71,
 C72), O6(C57,C58,C59,C60), O8(C65,C66,C67,C68), O10(C73,C74,C75,C76)
5.d Fitted hexagon refined as free rotating group:
 C35(C36,C37,C38,C39,C40)
5.e Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C22(H22a,H22b,H22c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,
 H28b,H28c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c),
 C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
U1 U 0.49338(3) 0.40646(3) 0.54746(2) 0.0347(3) Uani 1.000000 1 . . . .
O1 O 0.3550(3) 0.4154(2) 0.5721(2) 0.0447(10) Uani 1.000000 1 . . . .
O2 O 0.6375(3) 0.3971(2) 0.6015(2) 0.0460(11) Uani 1.000000 1 . . . .
O3 O 0.4791(3) 0.2956(2) 0.5243(2) 0.0405(9) Uani 1.000000 1 D U . .
N1 N 0.5 0.5 0.5 0.0375(15) Uani 1.000000 2 S T P .
C1 C 0.2688(5) 0.4292(4) 0.5802(4) 0.0473(16) Uani 1.000000 1 . . . .
C2 C 0.1926(5) 0.4179(4) 0.5286(4) 0.0515(17) Uani 1.000000 1 . . . .
C3 C 0.1054(5) 0.4391(5) 0.5369(5) 0.065(2) Uani 1.000000 1 . . . .
H3 H 0.0543(5) 0.4333(5) 0.5024(5) 0.078(3) Uiso 1.000000 1 R . . .
C4 C 0.0921(6) 0.4684(5) 0.5943(5) 0.073(3) Uani 1.000000 1 . . . .
H4 H 0.0323(6) 0.4828(5) 0.5989(5) 0.088(3) Uiso 1.000000 1 R . . .
C5 C 0.2567(6) 0.4302(4) 0.4270(4) 0.0599(19) Uani 1.000000 1 . . . .
H5a H 0.222(2) 0.4731(16) 0.414(3) 0.090(3) Uiso 1.000000 1 GR . . .
H5b H 0.3159(19) 0.442(3) 0.4544(11) 0.090(3) Uiso 1.000000 1 GR . . .
H5c H 0.267(4) 0.4051(13) 0.3886(17) 0.090(3) Uiso 1.000000 1 GR . . .
C6 C 0.2531(5) 0.4562(4) 0.6403(4) 0.0546(18) Uani 1.000000 1 . . . .
C7 C 0.2017(5) 0.3836(5) 0.4651(4) 0.0575(19) Uani 1.000000 1 . . . .
C8 C 0.3830(8) 0.3970(7) 0.7154(5) 0.095(4) Uani 1.000000 1 . . . .
H8a H 0.3403(13) 0.3606(14) 0.724(4) 0.142(5) Uiso 1.000000 1 GR . . .
H8b H 0.411(5) 0.383(3) 0.6791(18) 0.142(5) Uiso 1.000000 1 GR . . .
H8c H 0.431(4) 0.4037(14) 0.754(3) 0.142(5) Uiso 1.000000 1 GR . . .
C9 C 0.2472(5) 0.3113(4) 0.4780(4) 0.0576(18) Uani 1.000000 1 . . . .
H9a H 0.3069(19) 0.3164(6) 0.507(2) 0.086(3) Uiso 1.000000 1 GR . . .
H9b H 0.208(2) 0.2808(11) 0.498(3) 0.086(3) Uiso 1.000000 1 GR . . .
H9c H 0.256(4) 0.2907(14) 0.4371(5) 0.086(3) Uiso 1.000000 1 GR . . .
C10 C 0.1094(6) 0.3702(6) 0.4214(5) 0.076(3) Uani 1.000000 1 . . . .
H10a H 0.071(2) 0.342(3) 0.4444(14) 0.115(4) Uiso 1.000000 1 GR . . .
H10b H 0.079(2) 0.4148(6) 0.409(3) 0.115(4) Uiso 1.000000 1 GR . . .
H10c H 0.1189(7) 0.345(4) 0.3825(18) 0.115(4) Uiso 1.000000 1 GR . . .
C11 C 0.3301(6) 0.4661(5) 0.6987(4) 0.063(2) Uani 1.000000 1 . . . .
C12 C 0.2964(8) 0.4873(7) 0.7601(5) 0.098(4) Uani 1.000000 1 . . . .
H12a H 0.266(6) 0.533(2) 0.7535(16) 0.147(6) Uiso 1.000000 1 GR . . .
H12b H 0.253(5) 0.452(3) 0.770(3) 0.147(6) Uiso 1.000000 1 GR . . .
H12c H 0.3490(11) 0.491(5) 0.7962(11) 0.147(6) Uiso 1.000000 1 GR . . .
C13 C 0.3937(7) 0.5253(7) 0.6833(5) 0.089(3) Uani 1.000000 1 . . . .
H13a H 0.421(5) 0.512(2) 0.646(3) 0.133(5) Uiso 1.000000 1 GR . . .
H13b H 0.3577(14) 0.5682(14) 0.673(4) 0.133(5) Uiso 1.000000 1 GR . . .
H13c H 0.443(4) 0.533(3) 0.7209(16) 0.133(5) Uiso 1.000000 1 GR . . .
C14 C 0.1644(6) 0.4766(5) 0.6441(4) 0.066(2) Uani 1.000000 1 . . . .
H14 H 0.1539(6) 0.4972(5) 0.6831(4) 0.080(3) Uiso 1.000000 1 R . . .
C15 C 0.7262(5) 0.3987(4) 0.6280(4) 0.0510(17) Uani 1.000000 1 . . . .
C16 C 0.7577(5) 0.4235(5) 0.6923(4) 0.060(2) Uani 1.000000 1 . . . .
C17 C 0.8510(6) 0.4301(6) 0.7168(4) 0.079(3) Uani 1.000000 1 . . . .
H17 H 0.8713(6) 0.4484(6) 0.7590(4) 0.095(3) Uiso 1.000000 1 R . . .
C18 C 0.9153(6) 0.4099(7) 0.6800(5) 0.093(4) Uani 1.000000 1 . . . .
H18 H 0.9793(6) 0.4144(7) 0.6967(5) 0.112(4) Uiso 1.000000 1 R . . .
C19 C 0.8851(6) 0.3838(6) 0.6201(5) 0.076(3) Uani 1.000000 1 . . . .
H19 H 0.9298(6) 0.3700(6) 0.5957(5) 0.091(3) Uiso 1.000000 1 R . . .
C20 C 0.7938(5) 0.3760(5) 0.5921(4) 0.0584(19) Uani 1.000000 1 . . . .
C21 C 0.6903(6) 0.4461(5) 0.7356(4) 0.067(2) Uani 1.000000 1 . . . .
C22 C 0.6274(8) 0.3851(7) 0.7440(5) 0.095(4) Uani 1.000000 1 . . . .
H22a H 0.595(5) 0.369(3) 0.7015(6) 0.142(5) Uiso 1.000000 1 GR . . .
H22b H 0.6643(10) 0.3466(19) 0.766(4) 0.142(5) Uiso 1.000000 1 GR . . .
H22c H 0.583(4) 0.4003(15) 0.770(4) 0.142(5) Uiso 1.000000 1 GR . . .
C23 C 0.6350(8) 0.5101(6) 0.7072(5) 0.087(3) Uani 1.000000 1 . . . .
H23a H 0.6760(13) 0.5507(11) 0.710(4) 0.130(5) Uiso 1.000000 1 GR . . .
H23b H 0.607(5) 0.5012(17) 0.6619(13) 0.130(5) Uiso 1.000000 1 GR . . .
H23c H 0.587(4) 0.520(3) 0.732(3) 0.130(5) Uiso 1.000000 1 GR . . .
C24 C 0.7380(8) 0.4673(7) 0.8038(5) 0.095(4) Uani 1.000000 1 . . . .
H24a H 0.772(5) 0.4271(15) 0.8256(16) 0.142(5) Uiso 1.000000 1 GR . . .
H24b H 0.781(5) 0.505(3) 0.8012(5) 0.142(5) Uiso 1.000000 1 GR . . .
H24c H 0.6918(10) 0.483(5) 0.8284(15) 0.142(5) Uiso 1.000000 1 GR . . .
C25 C 0.7686(5) 0.3444(5) 0.5243(4) 0.0592(19) Uani 1.000000 1 . . . .
C26 C 0.7217(6) 0.3995(4) 0.4764(4) 0.0578(19) Uani 1.000000 1 . . . .
H26a H 0.667(2) 0.417(2) 0.4907(16) 0.087(3) Uiso 1.000000 1 GR . . .
H26b H 0.7644(16) 0.4382(16) 0.474(2) 0.087(3) Uiso 1.000000 1 GR . . .
H26c H 0.704(4) 0.3784(9) 0.4335(7) 0.087(3) Uiso 1.000000 1 GR . . .
C27 C 0.7068(6) 0.2802(4) 0.5256(4) 0.0611(19) Uani 1.000000 1 . . . .
H27a H 0.7377(19) 0.2468(15) 0.558(2) 0.092(3) Uiso 1.000000 1 GR . . .
H27b H 0.6484(18) 0.2948(6) 0.537(3) 0.092(3) Uiso 1.000000 1 GR . . .
H27c H 0.695(4) 0.258(2) 0.4829(9) 0.092(3) Uiso 1.000000 1 GR . . .
C28 C 0.8522(7) 0.3183(6) 0.4979(5) 0.082(3) Uani 1.000000 1 . . . .
H28a H 0.893(3) 0.3578(9) 0.494(4) 0.123(4) Uiso 1.000000 1 GR . . .
H28b H 0.886(3) 0.283(3) 0.528(2) 0.123(4) Uiso 1.000000 1 GR . . .
H28c H 0.8314(8) 0.297(4) 0.4553(19) 0.123(4) Uiso 1.000000 1 GR . . .
C29 C 0.465(2) 0.2319(8) 0.4972(9) 0.045(3) Uani 0.57(3) 1 D U P 1
C30 C 0.4574(19) 0.1730(10) 0.5389(7) 0.059(4) Uani 0.57(3) 1 D U P 1
C31 C 0.4391(18) 0.1099(9) 0.5117(9) 0.068(4) Uani 0.57(3) 1 . U P 1
H31 H 0.4315(18) 0.0720(9) 0.5393(9) 0.081(5) Uiso 0.57(3) 1 R . P 1
C32 C 0.4305(19) 0.0960(9) 0.4473(9) 0.075(4) Uani 0.57(3) 1 . U P 1
H32 H 0.4195(19) 0.0501(9) 0.4305(9) 0.090(5) Uiso 0.57(3) 1 R . P 1
C33 C 0.4388(17) 0.1527(8) 0.4077(8) 0.064(4) Uani 0.57(3) 1 . U P 1
H33 H 0.4312(17) 0.1442(8) 0.3625(8) 0.077(5) Uiso 0.57(3) 1 R . P 1
C34 C 0.4572(18) 0.2203(9) 0.4289(8) 0.058(4) Uani 0.57(3) 1 D U P 1
C35 C 0.476(3) 0.2307(8) 0.5001(9) 0.049(4) Uani 0.43(3) 1 D U P 2
C36 C 0.477(2) 0.1724(10) 0.5396(7) 0.059(4) Uani 0.43(3) 1 DG U P 2
C37 C 0.4802(19) 0.1057(8) 0.5140(7) 0.068(5) Uani 0.43(3) 1 G U P 2
H37 H 0.4805(19) 0.0659(8) 0.5409(7) 0.081(5) Uiso 0.43(3) 1 R . P 2
C38 C 0.483(2) 0.0972(7) 0.4488(7) 0.072(4) Uani 0.43(3) 1 G U P 2
H38 H 0.485(2) 0.0516(7) 0.4313(7) 0.087(5) Uiso 0.43(3) 1 R . P 2
C39 C 0.4825(19) 0.1555(9) 0.4093(6) 0.065(4) Uani 0.43(3) 1 G U P 2
H39 H 0.4844(19) 0.1497(9) 0.3648(6) 0.078(5) Uiso 0.43(3) 1 R . P 2
C40 C 0.479(2) 0.2222(7) 0.4350(9) 0.056(4) Uani 0.43(3) 1 DG U P 2
C41 C 0.4698(7) 0.1809(4) 0.6126(4) 0.063(2) Uani 1.000000 1 D U . .
C42 C 0.3932(7) 0.2255(5) 0.6264(5) 0.079(3) Uani 1.000000 1 . . . .
H42a H 0.394(3) 0.2705(17) 0.604(3) 0.119(4) Uiso 1.000000 1 GR . . .
H42b H 0.3343(8) 0.2019(19) 0.611(3) 0.119(4) Uiso 1.000000 1 GR . . .
H42c H 0.401(3) 0.233(3) 0.6731(6) 0.119(4) Uiso 1.000000 1 GR . . .
C43 C 0.5606(7) 0.2133(5) 0.6445(4) 0.073(2) Uani 1.000000 1 . . . .
H43a H 0.6114(7) 0.185(2) 0.635(3) 0.110(4) Uiso 1.000000 1 GR . . .
H43b H 0.565(2) 0.2608(15) 0.628(3) 0.110(4) Uiso 1.000000 1 GR . . .
H43c H 0.564(2) 0.215(4) 0.6914(5) 0.110(4) Uiso 1.000000 1 GR . . .
C44 C 0.4639(10) 0.1110(5) 0.6471(5) 0.098(4) Uani 1.000000 1 . . . .
H44a H 0.406(3) 0.088(2) 0.628(3) 0.148(6) Uiso 1.000000 1 GR . . .
H44b H 0.516(4) 0.081(2) 0.642(4) 0.148(6) Uiso 1.000000 1 GR . . .
H44c H 0.466(7) 0.1195(6) 0.6932(10) 0.148(6) Uiso 1.000000 1 GR . . .
C45 C 0.4695(6) 0.2783(4) 0.3801(3) 0.0571(18) Uani 1.000000 1 D U . .
C46 C 0.4799(6) 0.3525(4) 0.4047(3) 0.0509(17) Uani 1.000000 1 . . . .
H46a H 0.428(2) 0.3645(10) 0.425(2) 0.076(2) Uiso 1.000000 1 GR . . .
H46b H 0.537(2) 0.3568(8) 0.437(2) 0.076(2) Uiso 1.000000 1 GR . . .
H46c H 0.481(4) 0.3843(5) 0.3685(5) 0.076(2) Uiso 1.000000 1 GR . . .
C47 C 0.3801(7) 0.2761(5) 0.3287(4) 0.072(2) Uani 1.000000 1 . . . .
H47a H 0.373(3) 0.2297(13) 0.308(3) 0.108(4) Uiso 1.000000 1 GR . . .
H47b H 0.3274(8) 0.285(4) 0.3493(7) 0.108(4) Uiso 1.000000 1 GR . . .
H47c H 0.383(2) 0.312(3) 0.2956(19) 0.108(4) Uiso 1.000000 1 GR . . .
C48 C 0.5497(8) 0.2648(6) 0.3451(5) 0.082(3) Uani 1.000000 1 . . . .
H48a H 0.6081(8) 0.271(4) 0.3756(11) 0.123(4) Uiso 1.000000 1 GR . . .
H48b H 0.546(3) 0.2170(15) 0.328(3) 0.123(4) Uiso 1.000000 1 GR . . .
H48c H 0.547(3) 0.298(3) 0.309(2) 0.123(4) Uiso 1.000000 1 GR . . .
Cs1 Cs 0.0404(2) 0.04656(18) 0.57792(14) 0.1897(12) Uani 0.500000 1 . U P 1
O4 O 0.1232(10) 0.1571(6) 0.6419(7) 0.209(3) Uani 1.000000 1 . U . 1
C49 C 0.0983(11) 0.2197(9) 0.6066(5) 0.204(3) Uani 1.000000 1 G U . 1
H49a H 0.1329(11) 0.2237(9) 0.5709(5) 0.245(4) Uiso 1.000000 1 R . . 1
H49b H 0.0318(11) 0.2193(9) 0.5877(5) 0.245(4) Uiso 1.000000 1 R . . 1
C50 C 0.1196(12) 0.2768(6) 0.6498(9) 0.210(4) Uani 1.000000 1 G U . 1
H50a H 0.1644(12) 0.3083(6) 0.6349(9) 0.252(5) Uiso 1.000000 1 R . . 1
H50b H 0.0632(12) 0.3039(6) 0.6517(9) 0.252(5) Uiso 1.000000 1 R . . 1
C51 C 0.1576(12) 0.2496(9) 0.7119(7) 0.218(5) Uani 1.000000 1 G U . 1
H51a H 0.2206(12) 0.2680(9) 0.7268(7) 0.261(6) Uiso 1.000000 1 R . . 1
H51b H 0.1195(12) 0.2637(9) 0.7436(7) 0.261(6) Uiso 1.000000 1 R . . 1
C52 C 0.1599(12) 0.1756(8) 0.7070(6) 0.213(4) Uani 1.000000 1 G U . 1
H52a H 0.2239(12) 0.1586(8) 0.7195(6) 0.256(5) Uiso 1.000000 1 R . . 1
H52b H 0.1228(12) 0.1542(8) 0.7363(6) 0.256(5) Uiso 1.000000 1 R . . 1
O5 O 0.154(2) -0.0481(19) 0.5195(14) 0.214(5) Uani 0.500000 1 . U P 1
C53 C 0.225(3) 0.0027(14) 0.5288(15) 0.211(4) Uani 0.500000 1 G U P 1
H53a H 0.254(3) 0.0053(14) 0.5751(15) 0.253(5) Uiso 0.500000 1 R . P 1
H53b H 0.200(3) 0.0493(14) 0.5149(15) 0.253(5) Uiso 0.500000 1 R . P 1
C54 C 0.291(2) -0.018(2) 0.4913(19) 0.217(5) Uani 0.500000 1 G U P 1
H54a H 0.297(2) 0.019(2) 0.4594(19) 0.261(6) Uiso 0.500000 1 R . P 1
H54b H 0.352(2) -0.025(2) 0.5196(19) 0.261(6) Uiso 0.500000 1 R . P 1
C55 C 0.260(3) -0.081(2) 0.4589(15) 0.217(5) Uani 0.500000 1 G U P 1
H55a H 0.251(3) -0.074(2) 0.4115(15) 0.260(6) Uiso 0.500000 1 R . P 1
H55b H 0.306(3) -0.118(2) 0.4717(15) 0.260(6) Uiso 0.500000 1 R . P 1
C56 C 0.175(3) -0.0996(16) 0.4763(17) 0.218(5) Uani 0.500000 1 G U P 1
H56a H 0.126(3) -0.1021(16) 0.4373(17) 0.261(6) Uiso 0.500000 1 R . P 1
H56b H 0.181(3) -0.1460(16) 0.4975(17) 0.261(6) Uiso 0.500000 1 R . P 1
O7 O -0.023(2) -0.0647(13) 0.6302(15) 0.208(4) Uani 0.500000 1 . U P 1
C61 C -0.007(2) -0.117(2) 0.5859(15) 0.211(4) Uani 0.500000 1 G U P 1
H61a H -0.016(2) -0.097(2) 0.5416(15) 0.253(5) Uiso 0.500000 1 R . P 1
H61b H 0.056(2) -0.135(2) 0.5980(15) 0.253(5) Uiso 0.500000 1 R . P 1
C62 C -0.071(3) -0.1721(14) 0.5879(17) 0.214(4) Uani 0.500000 1 G U P 1
H62a H -0.110(3) -0.1788(14) 0.5446(17) 0.256(5) Uiso 0.500000 1 R . P 1
H62b H -0.038(3) -0.2163(14) 0.6009(17) 0.256(5) Uiso 0.500000 1 R . P 1
C63 C -0.126(2) -0.1536(19) 0.6335(19) 0.213(4) Uani 0.500000 1 G U P 1
H63a H -0.192(2) -0.1515(19) 0.6120(19) 0.256(5) Uiso 0.500000 1 R . P 1
H63b H -0.120(2) -0.1890(19) 0.6684(19) 0.256(5) Uiso 0.500000 1 R . P 1
C64 C -0.097(2) -0.0872(19) 0.6596(14) 0.211(4) Uani 0.500000 1 G U P 1
H64a H -0.076(2) -0.0908(19) 0.7070(14) 0.254(5) Uiso 0.500000 1 R . P 1
H64b H -0.148(2) -0.0533(19) 0.6507(14) 0.254(5) Uiso 0.500000 1 R . P 1
O9 O -0.075(2) 0.1272(16) 0.6925(16) 0.208(6) Uani 0.500000 1 . U P 1
C69 C -0.139(3) 0.1821(19) 0.6753(14) 0.207(6) Uani 0.500000 1 G U P 1
H69a H -0.111(3) 0.2213(19) 0.6557(14) 0.248(8) Uiso 0.500000 1 R . P 1
H69b H -0.193(3) 0.1652(19) 0.6434(14) 0.248(8) Uiso 0.500000 1 R . P 1
C70 C -0.168(2) 0.2050(19) 0.732(2) 0.203(6) Uani 0.500000 1 G U P 1
H70a H -0.153(2) 0.2551(19) 0.740(2) 0.244(7) Uiso 0.500000 1 R . P 1
H70b H -0.236(2) 0.1990(19) 0.728(2) 0.244(7) Uiso 0.500000 1 R . P 1
C71 C -0.122(3) 0.164(2) 0.7848(13) 0.204(6) Uani 0.500000 1 G U P 1
H71a H -0.084(3) 0.195(2) 0.8177(13) 0.245(7) Uiso 0.500000 1 R . P 1
H71b H -0.167(3) 0.139(2) 0.8054(13) 0.245(7) Uiso 0.500000 1 R . P 1
C72 C -0.064(2) 0.1161(18) 0.7602(16) 0.205(6) Uani 0.500000 1 G U P 1
H72a H -0.081(2) 0.0675(18) 0.7690(16) 0.246(8) Uiso 0.500000 1 R . P 1
H72b H 0.001(2) 0.1236(18) 0.7813(16) 0.246(8) Uiso 0.500000 1 R . P 1
O6 O 0.1376(19) -0.0826(15) 0.4640(17) 0.218(5) Uani 0.500000 1 . U P 2
C57 C 0.192(3) -0.0827(19) 0.5274(13) 0.214(5) Uani 0.500000 1 G U P 2
H57a H 0.175(3) -0.0429(19) 0.5525(13) 0.257(6) Uiso 0.500000 1 R . P 2
H57b H 0.182(3) -0.1266(19) 0.5500(13) 0.257(6) Uiso 0.500000 1 R . P 2
C58 C 0.286(2) -0.077(2) 0.5217(16) 0.214(5) Uani 0.500000 1 G U P 2
H58a H 0.313(2) -0.034(2) 0.5442(16) 0.257(6) Uiso 0.500000 1 R . P 2
H58b H 0.321(2) -0.118(2) 0.5417(16) 0.257(6) Uiso 0.500000 1 R . P 2
C59 C 0.289(2) -0.073(2) 0.455(2) 0.217(5) Uani 0.500000 1 G U P 2
H59a H 0.318(2) -0.029(2) 0.445(2) 0.261(6) Uiso 0.500000 1 R . P 2
H59b H 0.326(2) -0.112(2) 0.443(2) 0.261(6) Uiso 0.500000 1 R . P 2
C60 C 0.198(3) -0.077(2) 0.4193(11) 0.217(5) Uani 0.500000 1 G U P 2
H60a H 0.191(3) -0.118(2) 0.3901(11) 0.261(6) Uiso 0.500000 1 R . P 2
H60b H 0.183(3) -0.034(2) 0.3927(11) 0.261(6) Uiso 0.500000 1 R . P 2
O8 O -0.076(2) -0.1207(16) 0.5443(12) 0.213(4) Uani 0.500000 1 . U P 2
C65 C -0.171(2) -0.1178(19) 0.5496(15) 0.211(5) Uani 0.500000 1 G U P 2
H65a H -0.197(2) -0.0721(19) 0.5338(15) 0.254(6) Uiso 0.500000 1 R . P 2
H65b H -0.206(2) -0.1552(19) 0.5231(15) 0.254(6) Uiso 0.500000 1 R . P 2
C66 C -0.176(2) -0.127(2) 0.6157(18) 0.212(5) Uani 0.500000 1 G U P 2
H66a H -0.205(2) -0.085(2) 0.6316(18) 0.254(5) Uiso 0.500000 1 R . P 2
H66b H -0.213(2) -0.168(2) 0.6209(18) 0.254(5) Uiso 0.500000 1 R . P 2
C67 C -0.085(3) -0.135(2) 0.6513(11) 0.213(4) Uani 0.500000 1 G U P 2
H67a H -0.070(3) -0.098(2) 0.6843(11) 0.255(5) Uiso 0.500000 1 R . P 2
H67b H -0.078(3) -0.181(2) 0.6736(11) 0.255(5) Uiso 0.500000 1 R . P 2
C68 C -0.0234(18) -0.1315(19) 0.6072(17) 0.213(4) Uani 0.500000 1 G U P 2
H68a H 0.0122(18) -0.1755(19) 0.6084(17) 0.256(5) Uiso 0.500000 1 R . P 2
H68b H 0.0204(18) -0.0924(19) 0.6190(17) 0.256(5) Uiso 0.500000 1 R . P 2
O10 O -0.1952(18) 0.2261(16) 0.7980(16) 0.203(6) Uani 0.500000 1 . U P 2
C73 C -0.128(3) 0.1765(19) 0.8256(14) 0.202(6) Uani 0.500000 1 G U P 2
H73a H -0.086(3) 0.1971(19) 0.8634(14) 0.242(8) Uiso 0.500000 1 R . P 2
H73b H -0.158(3) 0.1348(19) 0.8403(14) 0.242(8) Uiso 0.500000 1 R . P 2
C74 C -0.077(2) 0.1572(19) 0.778(2) 0.204(6) Uani 0.500000 1 G U P 2
H74a H -0.011(2) 0.1685(19) 0.792(2) 0.244(8) Uiso 0.500000 1 R . P 2
H74b H -0.083(2) 0.1063(19) 0.769(2) 0.244(8) Uiso 0.500000 1 R . P 2
C75 C -0.113(3) 0.195(2) 0.7203(15) 0.204(6) Uani 0.500000 1 G U P 2
H75a H -0.064(3) 0.224(2) 0.7077(15) 0.245(7) Uiso 0.500000 1 R . P 2
H75b H -0.136(3) 0.162(2) 0.6845(15) 0.245(7) Uiso 0.500000 1 R . P 2
C76 C -0.186(2) 0.2375(18) 0.7329(15) 0.203(6) Uani 0.500000 1 G U P 2
H76a H -0.244(2) 0.2251(18) 0.7032(15) 0.244(8) Uiso 0.500000 1 R . P 2
H76b H -0.173(2) 0.2874(18) 0.7263(15) 0.244(8) Uiso 0.500000 1 R . P 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
U1 0.00000003(3) 0.000000022(11) -0.000000037(11) -0.000000010(8)
-0.000000011(5) -0.000000017(8) 0.000000018(12) -0.000000011(6) -0.000000018(6)
0.000000057(10)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
U1 0.000000023(3) -0.0000000008(8) -0.0000000028(7) -0.0000000156(4)
0.0000000002(3) -0.0000000041(4) 0.0000000008(4) -0.00000000210(18)
0.0000000001(2) -0.0000000001(3) -0.0000000006(7) 0.0000000004(3)
0.0000000001(2) 0.0000000000(3) -0.0000000001(5)


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 2.215(4) . ?
U1 O2 2.226(4) . ?
U1 O3 2.178(4) . ?
U1 N1 2.0612(5) 3_666 ?
O1 C1 1.346(8) . ?
O2 C15 1.326(9) . ?
O3 C29 1.344(15) . ?
O3 C35 1.340(14) . ?
C1 C2 1.425(11) . ?
C1 C6 1.428(11) . ?
C2 C3 1.395(11) . ?
C2 C7 1.520(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(13) . ?
C4 H4 0.9500 . ?
C4 C14 1.358(13) . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C5 C7 1.534(11) . ?
C6 C11 1.520(11) . ?
C6 C14 1.387(11) . ?
C7 C9 1.540(11) . ?
C7 C10 1.516(11) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C8 C11 1.543(14) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 C12 1.528(12) . ?
C11 C13 1.546(13) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14 0.9500 . ?
C15 C16 1.428(11) . ?
C15 C20 1.432(11) . ?
C16 C17 1.384(12) . ?
C16 C21 1.538(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(11) . ?
C20 C25 1.530(12) . ?
C21 C22 1.523(14) . ?
C21 C23 1.530(13) . ?
C21 C24 1.530(13) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
H24b Cs1 3.39(3) 2_656 ?
C25 C26 1.531(11) . ?
C25 C27 1.534(11) . ?
C25 C28 1.535(11) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 C30 1.446(18) . ?
C29 C34 1.438(18) . ?
C30 C31 1.34(2) . ?
C30 C41 1.536(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 C45 1.546(15) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 C41 1.570(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 C45 1.563(14) . ?
C41 C42 1.493(13) . ?
C41 C43 1.517(12) . ?
C41 C44 1.532(11) . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 C46 1.509(10) . ?
C45 C47 1.542(12) . ?
C45 C48 1.535(12) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
Cs1 Cs1 3.725(6) 3_556 ?
Cs1 O4 2.676(11) . ?
Cs1 C49 3.445(17) . ?
Cs1 H49b 3.315(18) . ?
Cs1 C52 3.844(16) . ?
Cs1 O5 3.20(3) 3_556 ?
Cs1 O5 2.90(3) . ?
Cs1 C53 3.22(4) . ?
Cs1 H53a 3.28(4) . ?
Cs1 H53b 2.92(4) . ?
Cs1 C56 3.34(4) 3_556 ?
Cs1 H56a 2.65(4) 3_556 ?
Cs1 O7 2.65(2) . ?
Cs1 C61 3.65(3) 3_556 ?
Cs1 C61 3.22(4) . ?
Cs1 H61b 3.50(4) . ?
Cs1 H61b 4.08(3) 3_556 ?
Cs1 O9 3.56(2) . ?
O4 C49 1.4200 . ?
O4 C52 1.4200 . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
C49 C50 1.4200 . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C50 C51 1.4200 . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
C51 C52 1.4200 . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
O5 C53 1.4200 . ?
O5 C56 1.4200 . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C53 C54 1.4200 . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C54 C55 1.4200 . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C55 C56 1.4200 . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
O7 C61 1.4200 . ?
O7 C64 1.4200 . ?
C61 H61a 0.9900 . ?
C61 H61b 0.9900 . ?
C61 C62 1.4200 . ?
C62 H62a 0.9900 . ?
C62 H62b 0.9900 . ?
C62 C63 1.4200 . ?
C63 H63a 0.9900 . ?
C63 H63b 0.9900 . ?
C63 C64 1.4200 . ?
C64 H64a 0.9900 . ?
C64 H64b 0.9900 . ?
O9 C69 1.4200 . ?
O9 C72 1.4200 . ?
C69 H69a 0.9900 . ?
C69 H69b 0.9900 . ?
C69 C70 1.4200 . ?
C70 H70a 0.9900 . ?
C70 H70b 0.9900 . ?
C70 C71 1.4200 . ?
C71 H71a 0.9900 . ?
C71 H71b 0.9900 . ?
C71 C72 1.4200 . ?
C72 H72a 0.9900 . ?
C72 H72b 0.9900 . ?
O6 C57 1.4200 . ?
O6 C60 1.4200 . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C57 C58 1.4200 . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C58 C59 1.4200 . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C59 C60 1.4200 . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?
O8 C65 1.4200 . ?
O8 C68 1.4200 . ?
C65 H65a 0.9900 . ?
C65 H65b 0.9900 . ?
C65 C66 1.4200 . ?
C66 H66a 0.9900 . ?
C66 H66b 0.9900 . ?
C66 C67 1.4200 . ?
C67 H67a 0.9900 . ?
C67 H67b 0.9900 . ?
C67 C68 1.4200 . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
O10 C73 1.4200 . ?
O10 C76 1.4200 . ?
C73 H73a 0.9900 . ?
C73 H73b 0.9900 . ?
C73 C74 1.4200 . ?
C74 H74a 0.9900 . ?
C74 H74b 0.9900 . ?
C74 C75 1.4200 . ?
C75 H75a 0.9900 . ?
C75 H75b 0.9900 . ?
C75 C76 1.4200 . ?
C76 H76a 0.9900 . ?
C76 H76b 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
O2 U1 O1 136.57(18) . . ?
O3 U1 O1 94.21(17) . . ?
O3 U1 O2 94.52(17) . . ?
N1 U1 O1 100.32(12) 3_666 . ?
N1 U1 O2 100.81(12) 3_666 . ?
N1 U1 O3 138.43(12) 3_666 . ?
C1 O1 U1 170.9(4) . . ?
C15 O2 U1 171.7(4) . . ?
C29 O3 U1 168.1(8) . . ?
C35 O3 U1 169.2(11) . . ?
C35 O3 C29 7(3) . . ?
U1 N1 U1 180.0 . 3_666 ?
C2 C1 O1 120.4(7) . . ?
C6 C1 O1 120.2(6) . . ?
C6 C1 C2 119.4(6) . . ?
C3 C2 C1 118.5(8) . . ?
C7 C2 C1 123.0(6) . . ?
C7 C2 C3 118.4(7) . . ?
H3 C3 C2 119.4(5) . . ?
C4 C3 C2 121.3(8) . . ?
C4 C3 H3 119.4(5) . . ?
H4 C4 C3 120.0(5) . . ?
C14 C4 C3 120.0(7) . . ?
C14 C4 H4 120.0(5) . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
C7 C5 H5a 109.5 . . ?
C7 C5 H5b 109.5 . . ?
C7 C5 H5c 109.5 . . ?
C11 C6 C1 122.6(7) . . ?
C14 C6 C1 118.1(7) . . ?
C14 C6 C11 119.3(8) . . ?
C5 C7 C2 110.8(7) . . ?
C9 C7 C2 110.0(7) . . ?
C9 C7 C5 110.9(7) . . ?
C10 C7 C2 112.7(7) . . ?
C10 C7 C5 106.7(7) . . ?
C10 C7 C9 105.5(7) . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C11 C8 H8a 109.5 . . ?
C11 C8 H8b 109.5 . . ?
C11 C8 H8c 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C8 C11 C6 110.3(8) . . ?
C12 C11 C6 113.7(8) . . ?
C12 C11 C8 105.5(8) . . ?
C13 C11 C6 108.3(7) . . ?
C13 C11 C8 111.8(9) . . ?
C13 C11 C12 107.1(9) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C6 C14 C4 122.6(8) . . ?
H14 C14 C4 118.7(5) . . ?
H14 C14 C6 118.7(5) . . ?
C16 C15 O2 121.6(7) . . ?
C20 C15 O2 120.5(7) . . ?
C20 C15 C16 117.9(7) . . ?
C17 C16 C15 120.3(8) . . ?
C21 C16 C15 121.7(7) . . ?
C21 C16 C17 118.0(8) . . ?
H17 C17 C16 119.7(6) . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17 119.7(6) . . ?
H18 C18 C17 120.6(6) . . ?
C19 C18 C17 118.9(9) . . ?
C19 C18 H18 120.6(6) . . ?
H19 C19 C18 117.9(6) . . ?
C20 C19 C18 124.2(9) . . ?
C20 C19 H19 117.9(6) . . ?
C19 C20 C15 118.0(8) . . ?
C25 C20 C15 122.8(7) . . ?
C25 C20 C19 119.1(8) . . ?
C22 C21 C16 109.7(8) . . ?
C23 C21 C16 110.7(7) . . ?
C23 C21 C22 111.4(9) . . ?
C24 C21 C16 113.3(8) . . ?
C24 C21 C22 106.0(8) . . ?
C24 C21 C23 105.7(9) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C21 109.5 . . ?
H23b C23 C21 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C21 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
Cs1 H24b C24 124(2) 2_656 . ?
C26 C25 C20 110.0(7) . . ?
C27 C25 C20 109.8(7) . . ?
C27 C25 C26 111.5(7) . . ?
C28 C25 C20 113.4(7) . . ?
C28 C25 C26 106.3(7) . . ?
C28 C25 C27 105.8(8) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 C25 109.5 . . ?
H27b C27 C25 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C25 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C30 C29 O3 118.1(14) . . ?
C34 C29 O3 122.7(14) . . ?
C34 C29 C30 119.2(11) . . ?
C31 C30 C29 118.3(12) . . ?
C41 C30 C29 122.0(14) . . ?
C41 C30 C31 119.7(15) . . ?
H31 C31 C30 117.5(9) . . ?
C32 C31 C30 124.9(15) . . ?
C32 C31 H31 117.5(9) . . ?
H32 C32 C31 121.8(9) . . ?
C33 C32 C31 116.4(14) . . ?
C33 C32 H32 121.8(9) . . ?
H33 C33 C32 117.5(9) . . ?
C34 C33 C32 124.9(14) . . ?
C34 C33 H33 117.5(9) . . ?
C33 C34 C29 116.2(12) . . ?
C45 C34 C29 123.9(14) . . ?
C45 C34 C33 119.9(14) . . ?
C36 C35 O3 121.2 . . ?
C40 C35 O3 118.6 . . ?
C40 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C41 C36 C35 120.7(12) . . ?
C41 C36 C37 119.3(12) . . ?
H37 C37 C36 120.0(5) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0(5) . . ?
H38 C38 C37 120.0(5) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0(5) . . ?
H39 C39 C38 120.0(5) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0(5) . . ?
C39 C40 C35 120.0 . . ?
C45 C40 C35 129.4(12) . . ?
C45 C40 C39 110.3(11) . . ?
C36 C41 C30 10(2) . . ?
C42 C41 C30 107.8(12) . . ?
C42 C41 C36 116.6(12) . . ?
C43 C41 C30 114.4(12) . . ?
C43 C41 C36 104.9(13) . . ?
C43 C41 C42 108.8(8) . . ?
C44 C41 C30 112.8(10) . . ?
C44 C41 C36 113.3(10) . . ?
C44 C41 C42 106.9(8) . . ?
C44 C41 C43 105.8(8) . . ?
H42a C42 C41 109.5 . . ?
H42b C42 C41 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C41 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H43a C43 C41 109.5 . . ?
H43b C43 C41 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C41 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H44a C44 C41 109.5 . . ?
H44b C44 C41 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C41 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C40 C45 C34 12.1(17) . . ?
C46 C45 C34 117.6(9) . . ?
C46 C45 C40 113.7(8) . . ?
C47 C45 C34 104.7(11) . . ?
C47 C45 C40 116.5(12) . . ?
C47 C45 C46 106.5(7) . . ?
C48 C45 C34 113.5(11) . . ?
C48 C45 C40 105.7(12) . . ?
C48 C45 C46 106.5(7) . . ?
C48 C45 C47 107.4(7) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 C45 109.5 . . ?
H48b C48 C45 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C45 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
Cs1 Cs1 H24b 128.6(5) 3_556 2_646 ?
O4 Cs1 H24b 65.7(12) . 2_646 ?
C49 Cs1 H24b 87.7(13) . 2_646 ?
C49 Cs1 O4 22.7(3) . . ?
H49b Cs1 H24b 102.6(11) . 2_646 ?
H49b Cs1 O4 36.9(3) . . ?
H49b Cs1 C49 16.70(9) . . ?
C52 Cs1 H24b 55.3(10) . 2_646 ?
C52 Cs1 O4 14.5(3) . . ?
C52 Cs1 C49 36.23(12) . . ?
C52 Cs1 H49b 48.23(19) . . ?
O5 Cs1 H24b 75.1(6) . 2_646 ?
O5 Cs1 H24b 163.6(16) 3_556 2_646 ?
O5 Cs1 O4 117.4(8) . . ?
O5 Cs1 O4 125.8(8) 3_556 . ?
O5 Cs1 C49 122.0(8) . . ?
O5 Cs1 C49 105.5(7) 3_556 . ?
O5 Cs1 H49b 132.9(7) . . ?
O5 Cs1 H49b 89.4(7) 3_556 . ?
O5 Cs1 C52 118.4(7) . . ?
O5 Cs1 C52 133.2(7) 3_556 . ?
C53 Cs1 H24b 66.0(9) . 2_646 ?
C53 Cs1 O4 91.9(6) . . ?
C53 Cs1 C49 96.2(6) . . ?
C53 Cs1 H49b 109.0(6) . . ?
C53 Cs1 C52 95.2(6) . . ?
C53 Cs1 O5 120.7(7) . 3_556 ?
C53 Cs1 O5 26.2(4) . . ?
H53a Cs1 H24b 48.8(10) . 2_646 ?
H53a Cs1 O4 81.3(5) . . ?
H53a Cs1 C49 91.5(6) . . ?
H53a Cs1 H49b 106.9(6) . . ?
H53a Cs1 C52 81.5(5) . . ?
H53a Cs1 O5 138.1(6) . 3_556 ?
H53a Cs1 O5 37.0(6) . . ?
H53a Cs1 C53 17.5(2) . . ?
H53b Cs1 H24b 76.4(12) . 2_646 ?
H53b Cs1 O4 83.3(6) . . ?
H53b Cs1 C49 82.3(6) . . ?
H53b Cs1 H49b 93.1(6) . . ?
H53b Cs1 C52 90.5(6) . . ?
H53b Cs1 O5 40.0(6) . . ?
H53b Cs1 O5 114.4(8) . 3_556 ?
H53b Cs1 C53 17.7(2) . . ?
H53b Cs1 H53a 29.3(4) . . ?
C56 Cs1 H24b 152.1(10) 3_556 2_646 ?
C56 Cs1 O4 104.4(6) 3_556 . ?
C56 Cs1 C49 87.6(5) 3_556 . ?
C56 Cs1 H49b 70.9(5) 3_556 . ?
C56 Cs1 C52 109.1(5) 3_556 . ?
C56 Cs1 O5 129.7(5) 3_556 . ?
C56 Cs1 O5 25.0(2) 3_556 3_556 ?
C56 Cs1 C53 141.8(10) 3_556 . ?
C56 Cs1 H53a 158.8(10) 3_556 . ?
C56 Cs1 H53b 129.9(11) 3_556 . ?
H56a Cs1 H24b 139.2(9) 3_556 2_646 ?
H56a Cs1 O4 94.1(6) 3_556 . ?
H56a Cs1 C49 80.3(7) 3_556 . ?
H56a Cs1 H49b 64.0(7) 3_556 . ?
H56a Cs1 C52 96.9(6) 3_556 . ?
H56a Cs1 O5 143.2(5) 3_556 . ?
H56a Cs1 O5 38.4(4) 3_556 3_556 ?
H56a Cs1 C53 153.6(12) 3_556 . ?
H56a Cs1 H53a 167.4(11) 3_556 . ?
H56a Cs1 H53b 138.8(12) 3_556 . ?
H56a Cs1 C56 13.7(2) 3_556 3_556 ?
O7 Cs1 H24b 77.8(16) . 2_646 ?
O7 Cs1 O4 126.2(7) . . ?
O7 Cs1 C49 142.7(8) . . ?
O7 Cs1 H49b 138.9(9) . . ?
O7 Cs1 C52 111.9(7) . . ?
O7 Cs1 O5 87.5(11) . . ?
O7 Cs1 O5 85.8(8) . 3_556 ?
O7 Cs1 C53 108.4(10) . . ?
O7 Cs1 H53a 103.7(10) . . ?
O7 Cs1 H53b 125.8(10) . . ?
O7 Cs1 C56 89.6(9) . 3_556 ?
O7 Cs1 H56a 88.6(11) . 3_556 ?
C61 Cs1 H24b 137.7(14) 3_556 2_646 ?
C61 Cs1 H24b 83.3(15) . 2_646 ?
C61 Cs1 O4 98.6(7) 3_556 . ?
C61 Cs1 O4 145.7(7) . . ?
C61 Cs1 C49 78.1(7) 3_556 . ?
C61 Cs1 C49 167.2(6) . . ?
C61 Cs1 H49b 72.0(7) 3_556 . ?
C61 Cs1 H49b 162.6(6) . . ?
C61 Cs1 C52 113.1(7) 3_556 . ?
C61 Cs1 C52 131.6(6) . . ?
C61 Cs1 O5 64.3(8) . . ?
C61 Cs1 O5 56.5(7) 3_556 3_556 ?
C61 Cs1 O5 82.1(9) . 3_556 ?
C61 Cs1 O5 79.2(8) 3_556 . ?
C61 Cs1 C53 88.4(7) . . ?
C61 Cs1 C53 76.1(7) 3_556 . ?
C61 Cs1 H53a 91.5(7) 3_556 . ?
C61 Cs1 H53a 89.4(7) . . ?
C61 Cs1 H53b 62.4(8) 3_556 . ?
C61 Cs1 H53b 104.2(7) . . ?
C61 Cs1 C56 96.2(8) . 3_556 ?
C61 Cs1 C56 67.6(9) 3_556 3_556 ?
C61 Cs1 H56a 100.8(9) . 3_556 ?
C61 Cs1 H56a 77.6(10) 3_556 3_556 ?
C61 Cs1 O7 134.1(5) 3_556 . ?
C61 Cs1 O7 25.7(5) . . ?
H61b Cs1 H24b 69.8(14) . 2_646 ?
H61b Cs1 H24b 150.0(14) 3_556 2_646 ?
H61b Cs1 O4 100.2(7) 3_556 . ?
H61b Cs1 O4 135.2(7) . . ?
H61b Cs1 C49 78.0(6) 3_556 . ?
H61b Cs1 C49 157.5(6) . . ?
H61b Cs1 H49b 68.4(6) 3_556 . ?
H61b Cs1 H49b 169.7(6) . . ?
H61b Cs1 C52 114.2(6) 3_556 . ?
H61b Cs1 C52 122.7(6) . . ?
H61b Cs1 O5 90.2(7) 3_556 . ?
H61b Cs1 O5 96.8(9) . 3_556 ?
H61b Cs1 O5 53.2(8) . . ?
H61b Cs1 O5 45.3(7) 3_556 3_556 ?
H61b Cs1 C53 89.3(7) 3_556 . ?
H61b Cs1 C53 74.8(7) . . ?
H61b Cs1 H53a 104.8(7) 3_556 . ?
H61b Cs1 H53a 73.8(7) . . ?
H61b Cs1 H53b 91.8(7) . . ?
H61b Cs1 H53b 75.7(7) 3_556 . ?
H61b Cs1 C56 54.3(8) 3_556 3_556 ?
H61b Cs1 C56 112.4(7) . 3_556 ?
H61b Cs1 H56a 64.3(10) 3_556 3_556 ?
H61b Cs1 H56a 116.9(8) . 3_556 ?
H61b Cs1 O7 128.3(6) 3_556 . ?
H61b Cs1 O7 34.4(7) . . ?
H61b Cs1 C61 114.1(6) 3_556 . ?
H61b Cs1 C61 118.3(6) . 3_556 ?
H61b Cs1 C61 13.31(13) 3_556 3_556 ?
H61b Cs1 C61 16.3(2) . . ?
O9 Cs1 H24b 89.8(7) . 2_646 ?
O9 Cs1 O4 63.2(6) . . ?
O9 Cs1 C49 66.5(6) . . ?
O9 Cs1 H49b 59.8(6) . . ?
O9 Cs1 C52 57.2(5) . . ?
O9 Cs1 O5 86.7(8) . 3_556 ?
O9 Cs1 O5 161.7(8) . . ?
O9 Cs1 C53 151.5(7) . . ?
O9 Cs1 H53a 135.0(7) . . ?
O9 Cs1 H53b 146.5(7) . . ?
O9 Cs1 C56 63.2(8) . 3_556 ?
O9 Cs1 H56a 49.6(9) . 3_556 ?
O9 Cs1 O7 79.1(10) . . ?
O9 Cs1 C61 119.1(8) . 3_556 ?
O9 Cs1 C61 104.3(7) . . ?
O9 Cs1 H61b 112.2(7) . . ?
O9 Cs1 H61b 107.8(8) . 3_556 ?
C49 O4 Cs1 110.7 . . ?
C52 O4 Cs1 137.5 . . ?
C52 O4 C49 108.0 . . ?
O4 C49 Cs1 46.6(7) . . ?
H49a C49 Cs1 95.2(3) . . ?
H49a C49 O4 110.1(7) . . ?
H49b C49 Cs1 74.2(3) . . ?
H49b C49 O4 110.1(7) . . ?
H49b C49 H49a 108.4 . . ?
C50 C49 Cs1 150.5(7) . . ?
C50 C49 O4 108.0 . . ?
C50 C49 H49a 110.1(7) . . ?
C50 C49 H49b 110.1(6) . . ?
C49 H49b Cs1 89.1(3) . . ?
H50a C50 C49 110.1(7) . . ?
H50b C50 C49 110.1(6) . . ?
H50b C50 H50a 108.43004123(2) . . ?
C51 C50 C49 108.0 . . ?
C51 C50 H50a 110.1(7) . . ?
C51 C50 H50b 110.1(7) . . ?
H51a C51 C50 110.1(7) . . ?
H51b C51 C50 110.1(7) . . ?
H51b C51 H51a 108.4 . . ?
C52 C51 C50 108.0 . . ?
C52 C51 H51a 110.1(6) . . ?
C52 C51 H51b 110.1(7) . . ?
O4 C52 Cs1 28.1(6) . . ?
C51 C52 Cs1 132.7(6) . . ?
C51 C52 O4 108.0 . . ?
H52a C52 Cs1 105.3(3) . . ?
H52a C52 O4 110.1(7) . . ?
H52a C52 C51 110.1(6) . . ?
H52b C52 Cs1 86.6(2) . . ?
H52b C52 O4 110.1(7) . . ?
H52b C52 C51 110.1(7) . . ?
H52b C52 H52a 108.430041233(15) . . ?
C53 O5 Cs1 89.5 . . ?
C53 O5 Cs1 129.5 . 3_556 ?
C56 O5 Cs1 157.9 . . ?
C56 O5 Cs1 83.1 . 3_556 ?
C56 O5 C53 108.0 . . ?
O5 C53 Cs1 64.3(19) . . ?
H53a C53 Cs1 84.8(5) . . ?
H53a C53 O5 110.1(14) . . ?
H53b C53 Cs1 64.0(6) . . ?
H53b C53 O5 110.1(15) . . ?
H53b C53 H53a 108.4 . . ?
C54 C53 Cs1 165.1(16) . . ?
C54 C53 O5 108.00000000(3) . . ?
C54 C53 H53a 110.1(13) . . ?
C54 C53 H53b 110.1(14) . . ?
C53 H53a Cs1 77.7(5) . . ?
C53 H53b Cs1 98.3(6) . . ?
H54a C54 C53 110.1(14) . . ?
H54b C54 C53 110.1(13) . . ?
H54b C54 H54a 108.430041(18) . . ?
C55 C54 C53 108.0 . . ?
C55 C54 H54a 110.1(15) . . ?
C55 C54 H54b 110.1(15) . . ?
H55a C55 C54 110.1(15) . . ?
H55b C55 C54 110.1(15) . . ?
H55b C55 H55a 108.43004(2) . . ?
C56 C55 C54 108.00000000(3) . . ?
C56 C55 H55a 110.1(13) . . ?
C56 C55 H55b 110.1(14) . . ?
O5 C56 Cs1 71.9(17) . 3_556 ?
C55 C56 Cs1 132.0(15) . 3_556 ?
C55 C56 O5 108.0 . . ?
H56a C56 Cs1 39.3(6) . 3_556 ?
H56a C56 O5 110.1(14) . . ?
H56a C56 C55 110.1(13) . . ?
H56b C56 Cs1 114.7(6) . 3_556 ?
H56b C56 O5 110.1(15) . . ?
H56b C56 C55 110.1(14) . . ?
H56b C56 H56a 108.4 . . ?
C56 H56a Cs1 127.1(7) . 3_556 ?
C61 O7 Cs1 100.2 . . ?
C64 O7 Cs1 142.1 . . ?
C64 O7 C61 108.0 . . ?
O7 C61 Cs1 110.6(18) . 3_556 ?
O7 C61 Cs1 54.1(17) . . ?
H61a C61 Cs1 64.7(6) . . ?
H61a C61 Cs1 0.7(6) . 3_556 ?
H61a C61 O7 110.1(14) . . ?
H61b C61 Cs1 108.6(5) . 3_556 ?
H61b C61 Cs1 98.1(6) . . ?
H61b C61 O7 110.1(15) . . ?
H61b C61 H61a 108.43004123(4) . . ?
C62 C61 Cs1 109.4(17) . 3_556 ?
C62 C61 Cs1 151.1(17) . . ?
C62 C61 O7 108.000000000(19) . . ?
C62 C61 H61a 110.1(13) . . ?
C62 C61 H61b 110.1(14) . . ?
C61 H61b Cs1 65.6(5) . . ?
C61 H61b Cs1 58.1(4) . 3_556 ?
H62a C62 C61 110.1(13) . . ?
H62b C62 C61 110.1(14) . . ?
H62b C62 H62a 108.43004123(2) . . ?
C63 C62 C61 108.0 . . ?
C63 C62 H62a 110.1(15) . . ?
C63 C62 H62b 110.1(15) . . ?
H63a C63 C62 110.1(15) . . ?
H63b C63 C62 110.1(15) . . ?
H63b C63 H63a 108.4 . . ?
C64 C63 C62 108.0 . . ?
C64 C63 H63a 110.1(14) . . ?
C64 C63 H63b 110.1(13) . . ?
C63 C64 O7 108.0 . . ?
H64a C64 O7 110.1(14) . . ?
H64a C64 C63 110.1(13) . . ?
H64b C64 O7 110.1(15) . . ?
H64b C64 C63 110.1(14) . . ?
H64b C64 H64a 108.4 . . ?
C69 O9 Cs1 122.3 . . ?
C72 O9 Cs1 129.6 . . ?
C72 O9 C69 108.0 . . ?
H69a C69 O9 110.1(15) . . ?
H69b C69 O9 110.1(15) . . ?
H69b C69 H69a 108.430041(18) . . ?
C70 C69 O9 108.00000000(4) . . ?
C70 C69 H69a 110.1(15) . . ?
C70 C69 H69b 110.1(15) . . ?
H70a C70 C69 110.1(15) . . ?
H70b C70 C69 110.1(15) . . ?
H70b C70 H70a 108.4 . . ?
C71 C70 C69 108.0 . . ?
C71 C70 H70a 110.1(16) . . ?
C71 C70 H70b 110.1(16) . . ?
H71a C71 C70 110.1(16) . . ?
H71b C71 C70 110.1(16) . . ?
H71b C71 H71a 108.43004123(4) . . ?
C72 C71 C70 108.000000000(15) . . ?
C72 C71 H71a 110.1(14) . . ?
C72 C71 H71b 110.1(14) . . ?
C71 C72 O9 108.0 . . ?
H72a C72 O9 110.1(16) . . ?
H72a C72 C71 110.1(14) . . ?
H72b C72 O9 110.1(16) . . ?
H72b C72 C71 110.1(14) . . ?
H72b C72 H72a 108.43004123(4) . . ?
C60 O6 C57 108.0 . . ?
H57a C57 O6 110.1(15) . . ?
H57b C57 O6 110.1(15) . . ?
H57b C57 H57a 108.43004123(3) . . ?
C58 C57 O6 108.0 . . ?
C58 C57 H57a 110.1(14) . . ?
C58 C57 H57b 110.1(13) . . ?
H58a C58 C57 110.1(14) . . ?
H58b C58 C57 110.1(13) . . ?
H58b C58 H58a 108.430041233(15) . . ?
C59 C58 C57 108.0 . . ?
C59 C58 H58a 110.1(16) . . ?
C59 C58 H58b 110.1(16) . . ?
H59a C59 C58 110.1(16) . . ?
H59b C59 C58 110.1(16) . . ?
H59b C59 H59a 108.4 . . ?
C60 C59 C58 108.0 . . ?
C60 C59 H59a 110.1(13) . . ?
C60 C59 H59b 110.1(14) . . ?
C59 C60 O6 108.00000000(4) . . ?
H60a C60 O6 110.1(15) . . ?
H60a C60 C59 110.1(14) . . ?
H60b C60 O6 110.1(15) . . ?
H60b C60 C59 110.1(13) . . ?
H60b C60 H60a 108.43004123(4) . . ?
C68 O8 C65 108.0 . . ?
H65a C65 O8 110.1(14) . . ?
H65b C65 O8 110.1(15) . . ?
H65b C65 H65a 108.43004(3) . . ?
C66 C65 O8 108.000000000(15) . . ?
C66 C65 H65a 110.1(14) . . ?
C66 C65 H65b 110.1(14) . . ?
H66a C66 C65 110.1(14) . . ?
H66b C66 C65 110.1(14) . . ?
H66b C66 H66a 108.43004(2) . . ?
C67 C66 C65 108.00000000(4) . . ?
C67 C66 H66a 110.1(16) . . ?
C67 C66 H66b 110.1(15) . . ?
H67a C67 C66 110.1(16) . . ?
H67b C67 C66 110.1(15) . . ?
H67b C67 H67a 108.430041233(15) . . ?
C68 C67 C66 108.0 . . ?
C68 C67 H67a 110.1(14) . . ?
C68 C67 H67b 110.1(14) . . ?
C67 C68 O8 108.00000000(3) . . ?
H68a C68 O8 110.1(15) . . ?
H68a C68 C67 110.1(14) . . ?
H68b C68 O8 110.1(15) . . ?
H68b C68 C67 110.1(14) . . ?
H68b C68 H68a 108.43004(2) . . ?
C76 O10 C73 108.0 . . ?
H73a C73 O10 110.1(15) . . ?
H73b C73 O10 110.1(15) . . ?
H73b C73 H73a 108.43004123(3) . . ?
C74 C73 O10 108.00000000(3) . . ?
C74 C73 H73a 110.1(14) . . ?
C74 C73 H73b 110.1(14) . . ?
H74a C74 C73 110.1(14) . . ?
H74b C74 C73 110.1(14) . . ?
H74b C74 H74a 108.43004123(4) . . ?
C75 C74 C73 108.00000000(3) . . ?
C75 C74 H74a 110.1(16) . . ?
C75 C74 H74b 110.1(16) . . ?
H75a C75 C74 110.1(16) . . ?
H75b C75 C74 110.1(16) . . ?
H75b C75 H75a 108.43004123(4) . . ?
C76 C75 C74 108.00000000(3) . . ?
C76 C75 H75a 110.1(14) . . ?
C76 C75 H75b 110.1(14) . . ?
C75 C76 O10 108.000000000(16) . . ?
H76a C76 O10 110.1(15) . . ?
H76a C76 C75 110.1(14) . . ?
H76b C76 O10 110.1(15) . . ?
H76b C76 C75 110.1(14) . . ?
H76b C76 H76a 108.43004123(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 O3 C29 C30 -165(6) . . . . ?
U1 O3 C29 C34 15(6) . . . . ?
U1 O3 C35 C36 158(8) . . . . ?
U1 O3 C35 C40 -18(8) . . . . ?
O1 C1 C2 C3 -174.0(7) . . . . ?
O1 C1 C2 C7 6.3(8) . . . . ?
O1 C1 C6 C11 -4.0(8) . . . . ?
O1 C1 C6 C14 173.2(7) . . . . ?
O2 C15 C16 C17 -174.6(8) . . . . ?
O2 C15 C16 C21 3.4(9) . . . . ?
O2 C15 C20 C19 175.0(8) . . . . ?
O2 C15 C20 C25 -4.3(8) . . . . ?
O3 C29 C30 C31 176.8(18) . . . . ?
O3 C29 C30 C41 -3(3) . . . . ?
O3 C29 C34 C33 -177.1(19) . . . . ?
O3 C29 C34 C45 4(3) . . . . ?
O3 C35 C36 C37 -175.8(12) . . . . ?
O3 C35 C36 C41 7(4) . . . . ?
O3 C35 C40 C39 175.9(11) . . . . ?
O3 C35 C40 C45 -11(4) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C1 C2 C7 C5 -67.0(8) . . . . ?
C1 C2 C7 C9 55.9(8) . . . . ?
C1 C2 C7 C10 173.4(8) . . . . ?
C1 C6 C11 C8 -54.8(8) . . . . ?
C1 C6 C11 C12 -173.1(9) . . . . ?
C1 C6 C11 C13 67.9(9) . . . . ?
C1 C6 C14 C4 3.7(9) . . . . ?
C2 C3 C4 C14 -0.5(10) . . . . ?
C3 C4 C14 C6 -0.4(12) . . . . ?
C4 C14 C6 C11 -179.1(9) . . . . ?
C15 C16 C17 C18 -2.5(11) . . . . ?
C15 C16 C21 C22 58.7(9) . . . . ?
C15 C16 C21 C23 -64.6(9) . . . . ?
C15 C16 C21 C24 176.9(10) . . . . ?
C15 C20 C19 C18 1.8(11) . . . . ?
C15 C20 C25 C26 66.0(8) . . . . ?
C15 C20 C25 C27 -57.0(8) . . . . ?
C15 C20 C25 C28 -175.1(9) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C20 0.4(15) . . . . ?
C18 C19 C20 C25 -178.8(11) . . . . ?
C19 C20 C25 C26 -113.3(9) . . . . ?
C19 C20 C25 C27 123.6(9) . . . . ?
C19 C20 C25 C28 5.5(10) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C29 C30 C41 C36 -82(5) . . . . ?
C29 C30 C41 C42 65.4(18) . . . . ?
C29 C30 C41 C43 -55.8(19) . . . . ?
C29 C30 C41 C44 -176.8(16) . . . . ?
C29 C34 C33 C32 -2(2) . . . . ?
C29 C34 C45 C40 67(4) . . . . ?
C29 C34 C45 C46 -7(2) . . . . ?
C29 C34 C45 C47 -125.0(17) . . . . ?
C29 C34 C45 C48 118.3(17) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C30 C41 C36 C35 86(7) . . . . ?
C30 C41 C36 C37 -92(7) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 C45 177(2) . . . . ?
C33 C34 C45 C40 -112(4) . . . . ?
C33 C34 C45 C46 173.9(16) . . . . ?
C33 C34 C45 C47 56(2) . . . . ?
C33 C34 C45 C48 -61(2) . . . . ?
C34 C45 C40 C35 -96(7) . . . . ?
C34 C45 C40 C39 77(7) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C35 C36 C41 C42 50.8(15) . . . . ?
C35 C36 C41 C43 -69.5(14) . . . . ?
C35 C36 C41 C44 175.6(12) . . . . ?
C35 C40 C39 C38 -0.0(18) . . . . ?
C35 C40 C45 C46 15.1(18) . . . . ?
C35 C40 C45 C47 -109.3(14) . . . . ?
C35 C40 C45 C48 131.6(14) . . . . ?
C36 C37 C38 C39 -0.0(18) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C45 -174.4(10) . . . . ?
C39 C40 C45 C46 -171.2(12) . . . . ?
C39 C40 C45 C47 64.4(17) . . . . ?
C39 C40 C45 C48 -54.7(16) . . . . ?
Cs1 O4 C49 C50 162.1(5) . . . . ?
Cs1 O4 C52 C51 -154.9(8) . . . . ?
Cs1 C49 O4 C52 -162.1(11) . . . . ?
Cs1 C49 C50 C51 27(2) . . . . ?
Cs1 C52 O4 C49 154.9(16) . . . . ?
Cs1 C52 C51 C50 -15.8(16) . . . . ?
Cs1 O5 C53 Cs1 70(2) 3_556 . . . ?
Cs1 O5 C53 C54 -96(2) 3_556 . . . ?
Cs1 O5 C53 C54 -166.2(11) . . . . ?
Cs1 O5 C56 Cs1 11(4) . . . 3_556 ?
Cs1 O5 C56 C55 129.4(13) 3_556 . . . ?
Cs1 O5 C56 C55 141(4) . . . . ?
Cs1 C53 O5 Cs1 70.2(12) . . . 3_556 ?
Cs1 C53 O5 C56 166.2(16) . . . . ?
Cs1 C53 C54 C55 -57(8) . . . . ?
Cs1 C56 O5 Cs1 11(4) 3_556 . . . ?
Cs1 C56 O5 C53 -129.4(15) 3_556 . . . ?
Cs1 C56 C55 C54 82(3) 3_556 . . . ?
Cs1 O7 C61 Cs1 -34.6(12) . . . 3_556 ?
Cs1 O7 C61 C62 -154.3(11) . . . . ?
Cs1 O7 C64 C63 136(2) . . . . ?
Cs1 C61 O7 Cs1 -34.6(13) 3_556 . . . ?
Cs1 C61 O7 C64 154.3(19) . . . . ?
Cs1 C61 O7 C64 119.7(17) 3_556 . . . ?
Cs1 C61 C62 C63 -120.4(16) 3_556 . . . ?
Cs1 C61 C62 C63 -47(4) . . . . ?
Cs1 O9 C69 C70 -176.7(13) . . . . ?
Cs1 O9 C72 C71 176.4(14) . . . . ?
O4 C49 C50 C51 -0.0(16) . . . . ?
O4 C52 C51 C50 0.0(16) . . . . ?
C49 C50 C51 C52 0.0(14) . . . . ?
O5 C53 C54 C55 -0(3) . . . . ?
O5 C56 C55 C54 -0(3) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
O7 C61 C62 C63 0(3) . . . . ?
O7 C64 C63 C62 0(3) . . . . ?
C61 C62 C63 C64 -0(3) . . . . ?
O9 C69 C70 C71 0(3) . . . . ?
O9 C72 C71 C70 0(3) . . . . ?
C69 C70 C71 C72 0(3) . . . . ?
O6 C57 C58 C59 0(3) . . . . ?
O6 C60 C59 C58 0(3) . . . . ?
C57 C58 C59 C60 0(3) . . . . ?
O8 C65 C66 C67 0(3) . . . . ?
O8 C68 C67 C66 0(3) . . . . ?
C65 C66 C67 C68 -0(3) . . . . ?
O10 C73 C74 C75 0(3) . . . . ?
O10 C76 C75 C74 0(3) . . . . ?
C73 C74 C75 C76 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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.836
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O3 C29 1 1
O3 C35 1 1
C41 C30 1 2
C41 C36 1 2
C45 C34 1 2
C45 C40 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3420 0.0023 0.0023
2 0.0200 1.5538 0.0137 0.0182

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Cs1 O4 0.001000 -0.004126 -0.000355 -0.004591
Cs1 C49 0.001000 -0.000496 -0.001455 -0.004485
Cs1 C50 0.001000 -0.001637 0.000155 -0.004013
Cs1 C52 0.001000 -0.005407 0.006227 -0.005375

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O9 0.0100
C69 0.0100
C70 0.0100
C71 0.0100
C72 0.0100
O10 0.0100
C73 0.0100
C74 0.0100
C75 0.0100
C76 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O3 C29 0.0200
O3 C35 0.0200
C29 C30 0.0200
C29 C34 0.0200
C29 C35 0.0200
C29 C36 0.0200
C29 C40 0.0200
C30 C31 0.0200
C30 C35 0.0200
C30 C36 0.0200
C30 C37 0.0200
C30 C41 0.0200
C31 C32 0.0200
C31 C36 0.0200
C31 C37 0.0200
C31 C38 0.0200
C32 C33 0.0200
C32 C37 0.0200
C32 C38 0.0200
C32 C39 0.0200
C33 C34 0.0200
C33 C38 0.0200
C33 C39 0.0200
C33 C40 0.0200
C34 C35 0.0200
C34 C39 0.0200
C34 C40 0.0200
C34 C45 0.0200
C35 C36 0.0200
C35 C40 0.0200
C36 C37 0.0200
C36 C41 0.0200
C37 C38 0.0200
C38 C39 0.0200
C39 C40 0.0200
C40 C45 0.0200
Cs1 O4 0.0100
Cs1 C49 0.0100
Cs1 C53 0.0100
Cs1 O7 0.0100
Cs1 C61 0.0100
O4 C49 0.0100
O4 C52 0.0100
C49 C50 0.0100
C50 C51 0.0100
C51 C52 0.0100
O5 C53 0.0100
O5 C56 0.0100
O5 O6 0.0100
O5 C57 0.0100
C53 C54 0.0100
C53 C57 0.0100
C53 C58 0.0100
C54 C55 0.0100
C54 C58 0.0100
C54 C59 0.0100
C55 C56 0.0100
C55 O6 0.0100
C55 C57 0.0100
C55 C58 0.0100
C55 C59 0.0100
C55 C60 0.0100
C56 O6 0.0100
C56 C57 0.0100
C56 C58 0.0100
C56 C59 0.0100
C56 C60 0.0100
O7 C61 0.0100
O7 C64 0.0100
O7 C67 0.0100
O7 C68 0.0100
C61 C62 0.0100
C61 O8 0.0100
C61 C67 0.0100
C61 C68 0.0100
C62 C63 0.0100
C62 O8 0.0100
C62 C65 0.0100
C62 C66 0.0100
C62 C67 0.0100
C62 C68 0.0100
C63 C64 0.0100
C63 C65 0.0100
C63 C66 0.0100
C63 C67 0.0100
C63 C68 0.0100
C64 C66 0.0100
C64 C67 0.0100
C64 C68 0.0100
O9 C69 0.0100
O9 C72 0.0100
O9 C74 0.0100
O9 C75 0.0100
C69 C70 0.0100
C69 C75 0.0100
C69 C76 0.0100
C70 C71 0.0100
C70 O10 0.0100
C70 C73 0.0100
C70 C74 0.0100
C70 C75 0.0100
C70 C76 0.0100
C71 C72 0.0100
C71 O10 0.0100
C71 C73 0.0100
C71 C74 0.0100
C71 C75 0.0100
C71 C76 0.0100
C72 C74 0.0100
C72 C75 0.0100
O6 C57 0.0100
O6 C60 0.0100
C57 C58 0.0100
C58 C59 0.0100
C59 C60 0.0100
O8 C65 0.0100
O8 C68 0.0100
C65 C66 0.0100
C66 C67 0.0100
C67 C68 0.0100
O10 C73 0.0100
O10 C76 0.0100
C73 C74 0.0100
C74 C75 0.0100
C75 C76 0.0100

####################################################################### 
# 
# 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_ah109
_database_code_depnum_ccdc_archive 'CCDC 2362160'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H148 K2 O12 S2 U2'
_chemical_formula_sum            'C88 H148 K2 O12 S2 U2'
_chemical_formula_weight         2016.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H84 O7 K1 S1 U1'
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'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.70485(13)
_cell_length_b                   14.20424(13)
_cell_length_c                   15.06289(17)
_cell_angle_alpha                93.7454(9)
_cell_angle_beta                 113.9243(10)
_cell_angle_gamma                98.2448(8)
_cell_volume                     2627.79(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    38029
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      72.3890
_cell_measurement_theta_min      3.6820
_shelx_estimated_absorpt_T_max   0.233
_shelx_estimated_absorpt_T_min   0.131
_exptl_absorpt_coefficient_mu    10.062
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
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            black
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1026
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 1 0.1161
-2 2 -1 0.1263
1 0 -1 0.1692
-1 0 1 0.1623
1 -2 1 0.1138
-1 2 -1 0.1154
2 -1 -2 0.1570
1 -2 0 0.1028
-1 2 0 0.1227
0 2 -1 0.1048
0 -2 1 0.1142
-1 1 1 0.1457
-1 -1 2 0.1408
1 -1 -1 0.1313
0 -1 0 0.0995
-1 2 2 0.1304
0 1 0 0.1073
2 9 -4 0.1008
2 -8 -4 0.1026
3 7 -6 0.1098
-5 0 10 0.1488
-3 -6 -3 0.1030
-1 -5 -7 0.1003
-5 -7 4 0.1267
1 5 6 0.1196
3 6 3 0.1011
4 7 -2 0.0970
-1 4 -8 0.1066
-5 3 -5 0.1267
0 -4 9 0.1336
5 -3 5 0.1140
8 0 0 0.1297
-7 -3 7 0.1538
-6 -5 0 0.1316
5 4 2 0.1013
3 3 6 0.1136
-2 -1 -8 0.1028
-5 -4 -2 0.1223

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.204
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
1.9996 -1.9993 1.0001 0.0751 -0.3167 -0.1211
-1.9996 1.9993 -1.0001 -0.0751 0.3167 0.1211
1.0000 -0.0004 -1.0001 0.0248 -0.0689 0.1057
-1.0000 0.0004 1.0001 -0.0248 0.0689 -0.1057
0.9994 -1.9992 0.9999 0.1093 -0.1985 -0.1440
-0.9994 1.9992 -0.9999 -0.1093 0.1985 0.1440
1.9996 -1.0005 -2.0004 0.1507 -0.1533 0.1694
0.9993 -1.9995 -0.0003 0.1682 -0.1492 -0.0612
-0.9993 1.9995 0.0003 -0.1682 0.1492 0.0612
0.0007 1.9991 -0.9998 -0.1434 0.0802 0.1669
-0.0007 -1.9991 0.9998 0.1434 -0.0802 -0.1669
-0.9996 1.0001 1.0003 -0.1259 0.0844 -0.0637
-1.0003 -0.9990 2.0001 0.0175 0.0042 -0.2306
0.9996 -1.0001 -1.0003 0.1259 -0.0844 0.0637
-0.0004 -0.9997 -0.0002 0.1011 -0.0154 -0.0420
-0.9990 2.0001 2.0009 -0.2860 0.0505 -0.1046
0.0004 0.9997 0.0002 -0.1011 0.0154 0.0420
1.7979 8.5269 -3.5190 -0.7167 0.0932 0.6911
1.6904 -8.0664 -3.9581 0.9911 -0.1299 0.0275
2.8528 7.4258 -5.8303 -0.5053 0.0653 0.8605
-4.5183 -0.0731 9.7059 -0.4097 0.0547 -0.9106
-2.8122 -6.3955 -3.0174 0.9204 0.3820 -0.0832
-0.9253 -4.5079 -6.5313 0.8719 0.3614 0.3304
-4.8297 -6.8472 4.3491 0.6014 0.2504 -0.7587
1.0267 4.6246 6.3777 -0.8781 -0.3640 -0.3105
2.8192 6.4011 3.0014 -0.9203 -0.3819 0.0849
4.4246 7.1749 -1.9056 -0.7645 -0.3179 0.5607
-1.4564 3.6139 -7.8934 0.1487 0.6173 0.7725
-5.0371 2.5543 -5.0807 0.2125 0.8856 0.4130
-0.0470 -3.8314 8.5663 -0.1150 -0.4761 -0.8718
5.0735 -2.5385 5.0409 -0.2130 -0.8877 -0.4082
8.1008 -0.3842 -0.1488 -0.2288 -0.9564 0.1816
-7.2222 -2.8421 7.2481 0.1073 0.4525 -0.8853
-5.8400 -5.1042 0.0806 0.7108 0.6073 -0.3549
5.1199 4.4491 2.2050 -0.7545 -0.6450 0.1215
3.1994 2.7301 5.7990 -0.7266 -0.6217 -0.2925
-1.5683 -1.2835 -7.6882 0.6358 0.5444 0.5471
-5.1061 -4.4366 -2.2402 0.7548 0.6453 -0.1178

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.542
_diffrn_reflns_theta_min         3.173
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  22.00   1.00    2.00    --  -40.91  93.00  47.00  100
  2  ω     -1.00  64.00   1.00    2.00    --   40.91 -93.00 -64.00   65
  3  ω     78.00 106.00   1.00    8.00    --  105.15 -93.00 -64.00   28
  4  ω    141.00 166.00   1.00    8.00    --  105.15  93.00  47.00   25
  5  ω     -4.00  21.00   1.00    2.00    --   34.00  92.00-134.20   25
  6  ω   -114.00 -17.00   1.00    2.00    --  -40.91 -38.00 -90.00   97
  7  ω     28.00  91.00   1.00    2.00    --   40.91-125.00-180.00   63
  8  ω     18.00 114.00   1.00    2.00    --   40.91  38.00   0.00   96
  9  ω     46.00 113.00   1.00    2.00    --   40.91  57.00  90.00   67
 10  ω      8.00  33.00   1.00    2.00    --   40.91  79.00  69.33   25
 11  ω     13.00  40.00   1.00    2.00    --   40.91  57.00  90.00   27
 12  ω      7.00  33.00   1.00    2.00    --   42.00  84.00 139.54   26
 13  ω     14.00  41.00   1.00    2.00    --   46.00  81.00  35.07   27
 14  ω     17.00  42.00   1.00    2.00    --   50.00  81.00  56.39   25
 15  ω     16.00  41.00   1.00    2.00    --   50.00  82.00-174.79   25
 16  ω     16.00  42.00   1.00    2.00    --   50.00  82.00   7.54   26
 17  ω     16.00  42.00   1.00    2.00    --   50.00  82.00 -65.32   26
 18  ω     16.00  41.00   1.00    2.00    --   50.00  82.00 101.71   25
 19  ω     16.00  41.00   1.00    2.00    --   50.00  81.00-112.18   25
 20  ω     31.00  77.00   1.00    2.00    --   62.00  71.00 113.62   46
 21  ω     33.00  65.00   1.00    2.00    --   62.00  71.00-104.91   32
 22  ω     31.00  84.00   1.00    2.00    --   62.00  71.00-178.16   53
 23  ω     31.00  58.00   1.00    2.00    --   62.00  69.00  67.27   27
 24  ω     36.00  61.00   1.00    2.00    --   66.00  70.00 151.42   25
 25  ω     35.00  62.00   1.00    2.00    --   66.00  71.00  76.21   27
 26  ω     39.00  65.00   1.00    2.00    --   70.00  71.00 -35.91   26
 27  ω     39.00  75.00   1.00    2.00    --   70.00  69.00-142.46   36
 28  ω    117.00 144.00   1.00    2.00    --   70.00  71.00 -35.91   27
 29  ω     43.00  70.00   1.00    8.00    --   74.00  69.00 -83.30   27
 30  ω    110.00 137.00   1.00    8.00    --   74.00  70.00  -4.56   27
 31  ω     43.00  70.00   1.00    8.00    --   74.00  70.00  -4.56   27
 32  ω     47.00  73.00   1.00    8.00    --   78.00  71.00  10.33   26
 33  ω     96.00 150.00   1.00    8.00    --   78.00  71.00  10.33   54
 34  ω     53.00  80.00   1.00    8.00    --   82.00  61.00 114.96   27
 35  ω     51.00  77.00   1.00    8.00    --   82.00  69.00 143.32   26
 36  ω    108.00 135.00   1.00    8.00    --   82.00  68.00 -64.93   27
 37  ω     52.00  78.00   1.00    8.00    --   82.00  68.00 -64.93   26
 38  ω     52.00  80.00   1.00    8.00    --   82.00  70.00-139.79   28
 39  ω     56.00  83.00   1.00    8.00    --   86.00  65.00 -27.19   27
 40  ω     60.00  86.00   1.00    8.00    --   90.00  68.00-122.91   26
 41  ω     60.00  86.00   1.00    8.00    --   90.00  68.00  77.77   26
 42  ω     62.00  98.00   1.00    8.00    --   90.00  60.00  36.30   36
 43  ω     61.00 126.00   1.00    8.00    --   90.00  61.00 132.88   65
 44  ω     59.00 146.00   1.00    8.00    --   90.00  71.00 160.95   87
 45  ω     66.00  91.00   1.00    8.00    --   94.00  63.00 -65.24   25
 46  ω    123.00 150.00   1.00    8.00    --  105.15  61.00-180.00   27
 47  ω     77.00 104.00   1.00    8.00    --  105.15  61.00-180.00   27
 48  ω     39.00 133.00   1.00    8.00    --  105.15 -61.00-150.00   94
 49  ω     77.00 115.00   1.00    8.00    --  105.15  61.00 -90.00   38
 50  ω     76.00 174.00   1.00    8.00    --  105.15  61.00 -30.00   98
 51  ω    119.00 176.00   1.00    8.00    --  105.15  61.00 150.00   57
 52  ω     77.00 111.00   1.00    8.00    --  105.15  61.00 150.00   34
 53  ω     75.00 123.00   1.00    8.00    --  105.15  68.00-173.72   48
 54  ω     76.00 176.00   1.00    8.00    --  105.15  61.00   0.00  100
 55  ω     80.00 177.00   1.00    8.00    --  105.15  61.00-150.00   97
 56  ω     38.00 109.00   1.00    8.00    --  105.15-111.00  30.00   71
 57  ω    117.00 154.00   1.00    8.00    --  105.15  61.00 -60.00   37
 58  ω     80.00 114.00   1.00    8.00    --  105.15  61.00 -60.00   34
 59  ω     76.00 176.00   1.00    8.00    --  105.15  61.00  41.96  100
 60  ω    112.00 163.00   1.00    8.00    --  105.15  61.00 120.00   51
 61  ω     76.00 104.00   1.00    8.00    --  105.15  61.00 120.00   28
 62  ω    110.00 172.00   1.00    8.00    --  105.15  66.00-118.37   62
 63  ω    119.00 177.00   1.00    8.00    --  105.15  61.00 -90.00   58
 64  ω     76.00 101.00   1.00    8.00    --  105.15  66.00-118.37   25
 65  ω     79.00 109.00   1.00    8.00    --  105.15-111.00 -90.00   30
 66  ω     79.00 105.00   1.00    8.00    --  105.15 -94.00-180.00   26
 67  ω     23.00 106.00   1.00    8.00    --  105.15 -94.00  60.00   83
 68  ω     24.00  62.00   1.00    8.00    --  105.15 -94.00-180.00   38
 69  ω     78.00 168.00   1.00    8.00    --  105.15  61.00  90.00   90
 70  ω     36.00 138.00   1.00    8.00    --  105.15 -77.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341220000
_diffrn_orient_matrix_UB_12      -0.1011457000
_diffrn_orient_matrix_UB_13      -0.0588523000
_diffrn_orient_matrix_UB_21      -0.1182304000
_diffrn_orient_matrix_UB_22      0.0155144000
_diffrn_orient_matrix_UB_23      -0.0492875000
_diffrn_orient_matrix_UB_31      0.0228867000
_diffrn_orient_matrix_UB_32      0.0420350000
_diffrn_orient_matrix_UB_33      -0.0828484000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9756
_reflns_number_total             10292
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+2.1563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C53 \\sim O8-C56 \\sim O7-C49 \\sim O7-C52
 with sigma of 0.02
 C53-C54 \\sim C49-C50 \\sim C50-C51 \\sim C55-C54 \\sim C55-C56 \\sim C52-C51
 with sigma of 0.02
 O4-C36 \\sim O4-C40 \\sim O4-C33 \\sim O4-C37
 with sigma of 0.02
 C37-C38 \\sim C33-C34 \\sim C39-C38 \\sim C35-C34 \\sim C36-C35 \\sim C39-C40
 with sigma of 0.02
 O6-C44 \\sim O6-C41 \\sim O5-C45 \\sim O5-C48
 with sigma of 0.02
 C44-C47 \\sim C48-C43 \\sim C47-C42 \\sim C46-C43 \\sim C42-C41 \\sim C45-C46
 with sigma of 0.02
 O6-C48 \\sim O5-C44 \\sim O6-C45 \\sim O5-C41
 with sigma of 0.02
 C44-C43 \\sim C47-C48 \\sim C42-C43 \\sim C47-C46 \\sim C45-C46 \\sim C42-C41
 with sigma of 0.02
 K1-O5 \\sim K1-O6 \\sim K1-O8 \\sim K1-O7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim
C55 \\sim C56: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
O4 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
O5 \\sim O6 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C47 \\sim C48: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
4. Others
 Sof(O8)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=1-FVAR(1)
 Sof(O7)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(O6)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=1-FVAR(3)
 Sof(O5)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(3)
 Fixed X: U1(0.59015)
 Fixed Y: U1(0.11601)
 Fixed Z: U1(0.584709)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.590150 0.116010 0.584709 0.03336(4) Uani 1 1 d . . . . .
K1 K 0.37178(7) 0.19543(7) 0.24790(7) 0.0625(2) Uani 1 1 d D . . . .
S1 S 0.40514(6) 0.07314(5) 0.41836(6) 0.04141(16) Uani 1 1 d . . . . .
O1 O 0.71872(16) 0.20969(14) 0.56039(15) 0.0361(4) Uani 1 1 d . . . . .
O2 O 0.58410(18) 0.17492(15) 0.72218(15) 0.0408(5) Uani 1 1 d . . . . .
O3 O 0.3835(4) 0.3772(3) 0.1969(3) 0.0949(12) Uani 1 1 d . . . . .
O4 O 0.5413(3) 0.1565(3) 0.2117(3) 0.0770(8) Uani 1 1 d D U . . .
O5 O 0.2719(19) 0.155(3) 0.0487(10) 0.108(5) Uani 0.352(11) 1 d D U P A 1
O6 O 0.2515(8) 0.1580(14) 0.0547(6) 0.095(2) Uani 0.648(11) 1 d D U P A 2
O7 O 0.1830(9) 0.2198(10) 0.2575(13) 0.067(3) Uani 0.540(9) 1 d D U P A 1
O8 O 0.1751(11) 0.2152(13) 0.2388(15) 0.066(3) Uani 0.460(9) 1 d D U P A 2
C1 C 0.7912(2) 0.2635(2) 0.5373(2) 0.0358(6) Uani 1 1 d . . . . .
C2 C 0.7743(3) 0.3554(2) 0.5085(2) 0.0426(7) Uani 1 1 d . . . . .
C3 C 0.8467(3) 0.4059(3) 0.4773(3) 0.0554(9) Uani 1 1 d . . . . .
H3 H 0.834881 0.466384 0.455900 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9351(4) 0.3707(3) 0.4766(4) 0.0646(11) Uani 1 1 d . . . . .
H4 H 0.982258 0.405838 0.453383 0.078 Uiso 1 1 calc R U . . .
C5 C 0.9546(3) 0.2842(3) 0.5097(3) 0.0536(9) Uani 1 1 d . . . . .
H5 H 1.016988 0.261368 0.510979 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8852(3) 0.2290(2) 0.5415(2) 0.0395(6) Uani 1 1 d . . . . .
C7 C 0.9102(3) 0.1332(2) 0.5783(2) 0.0406(7) Uani 1 1 d . . . . .
C8 C 1.0225(3) 0.1169(3) 0.5877(3) 0.0558(9) Uani 1 1 d . . . . .
H8A H 1.023537 0.113113 0.522879 0.084 Uiso 1 1 calc R U . . .
H8B H 1.036891 0.056824 0.614559 0.084 Uiso 1 1 calc R U . . .
H8C H 1.078540 0.170486 0.631563 0.084 Uiso 1 1 calc R U . . .
C9 C 0.9136(3) 0.1317(3) 0.6815(3) 0.0493(8) Uani 1 1 d . . . . .
H9A H 0.968249 0.185560 0.726359 0.074 Uiso 1 1 calc R U . . .
H9B H 0.932400 0.071134 0.704919 0.074 Uiso 1 1 calc R U . . .
H9C H 0.842127 0.137452 0.679105 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8261(3) 0.0495(2) 0.5069(3) 0.0460(7) Uani 1 1 d . . . . .
H10A H 0.753173 0.058519 0.497521 0.069 Uiso 1 1 calc R U . . .
H10B H 0.840015 -0.010754 0.533572 0.069 Uiso 1 1 calc R U . . .
H10C H 0.831231 0.047109 0.443775 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6806(3) 0.3994(2) 0.5135(3) 0.0493(8) Uani 1 1 d . . . . .
C12 C 0.6897(3) 0.4082(3) 0.6191(3) 0.0566(9) Uani 1 1 d . . . . .
H12A H 0.687691 0.344457 0.640388 0.085 Uiso 1 1 calc R U . . .
H12B H 0.628819 0.435389 0.621409 0.085 Uiso 1 1 calc R U . . .
H12C H 0.758320 0.450262 0.662791 0.085 Uiso 1 1 calc R U . . .
C13 C 0.5700(3) 0.3399(3) 0.4416(3) 0.0603(10) Uani 1 1 d . . . . .
H13A H 0.561577 0.343417 0.374140 0.091 Uiso 1 1 calc R U . . .
H13B H 0.511628 0.365650 0.450891 0.091 Uiso 1 1 calc R U . . .
H13C H 0.566215 0.272894 0.453809 0.091 Uiso 1 1 calc R U . . .
C14 C 0.6827(4) 0.5017(3) 0.4848(4) 0.0696(12) Uani 1 1 d . . . . .
H14A H 0.749381 0.544047 0.531739 0.104 Uiso 1 1 calc R U . . .
H14B H 0.619453 0.525779 0.485486 0.104 Uiso 1 1 calc R U . . .
H14C H 0.680538 0.500153 0.418873 0.104 Uiso 1 1 calc R U . . .
C15 C 0.5780(3) 0.2079(2) 0.8047(2) 0.0441(7) Uani 1 1 d . . . . .
C16 C 0.6659(3) 0.2085(3) 0.8966(3) 0.0508(8) Uani 1 1 d . . . . .
C17 C 0.6537(4) 0.2363(4) 0.9813(3) 0.0705(12) Uani 1 1 d . . . . .
H17 H 0.711285 0.235588 1.043408 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5600(4) 0.2648(4) 0.9773(4) 0.0829(15) Uani 1 1 d . . . . .
H18 H 0.552327 0.281268 1.035965 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4781(4) 0.2690(4) 0.8879(3) 0.0694(12) Uani 1 1 d . . . . .
H19 H 0.415065 0.290917 0.886028 0.083 Uiso 1 1 calc R U . . .
C20 C 0.4837(3) 0.2424(3) 0.7995(3) 0.0500(8) Uani 1 1 d . . . . .
C21 C 0.7746(3) 0.1839(3) 0.9043(3) 0.0549(9) Uani 1 1 d . . . . .
C22 C 0.8585(4) 0.1935(4) 1.0113(3) 0.0771(13) Uani 1 1 d . . . . .
H22A H 0.873178 0.259907 1.042340 0.116 Uiso 1 1 calc R U . . .
H22B H 0.925908 0.176439 1.012922 0.116 Uiso 1 1 calc R U . . .
H22C H 0.829779 0.150316 1.046724 0.116 Uiso 1 1 calc R U . . .
C23 C 0.7598(4) 0.0795(3) 0.8591(3) 0.0656(10) Uani 1 1 d . . . . .
H23A H 0.739849 0.035428 0.898999 0.098 Uiso 1 1 calc R U . . .
H23B H 0.827969 0.068381 0.857373 0.098 Uiso 1 1 calc R U . . .
H23C H 0.702183 0.068278 0.792308 0.098 Uiso 1 1 calc R U . . .
C24 C 0.8234(3) 0.2546(3) 0.8538(3) 0.0580(9) Uani 1 1 d . . . . .
H24A H 0.773136 0.249511 0.784530 0.087 Uiso 1 1 calc R U . . .
H24B H 0.892737 0.239235 0.858716 0.087 Uiso 1 1 calc R U . . .
H24C H 0.835504 0.320214 0.885765 0.087 Uiso 1 1 calc R U . . .
C25 C 0.3902(3) 0.2482(2) 0.7014(3) 0.0505(8) Uani 1 1 d . . . . .
C26 C 0.3045(3) 0.2999(3) 0.7142(4) 0.0707(12) Uani 1 1 d . . . . .
H26A H 0.271139 0.263386 0.751033 0.106 Uiso 1 1 calc R U . . .
H26B H 0.248353 0.304874 0.649636 0.106 Uiso 1 1 calc R U . . .
H26C H 0.339317 0.364425 0.750141 0.106 Uiso 1 1 calc R U . . .
C27 C 0.4309(3) 0.3056(3) 0.6364(3) 0.0580(9) Uani 1 1 d . . . . .
H27A H 0.462413 0.371759 0.668768 0.087 Uiso 1 1 calc R U . . .
H27B H 0.369915 0.305730 0.573214 0.087 Uiso 1 1 calc R U . . .
H27C H 0.486254 0.275966 0.625799 0.087 Uiso 1 1 calc R U . . .
C28 C 0.3312(3) 0.1473(3) 0.6480(3) 0.0551(9) Uani 1 1 d . . . . .
H28A H 0.383136 0.111583 0.638497 0.083 Uiso 1 1 calc R U . . .
H28B H 0.273878 0.152188 0.584023 0.083 Uiso 1 1 calc R U . . .
H28C H 0.298954 0.113693 0.687129 0.083 Uiso 1 1 calc R U . . .
C29 C 0.2977(7) 0.4282(5) 0.1551(6) 0.108(2) Uani 1 1 d . . . . .
H29A H 0.282360 0.459990 0.207288 0.129 Uiso 1 1 calc R U . . .
H29B H 0.230974 0.383414 0.109487 0.129 Uiso 1 1 calc R U . . .
C30 C 0.3307(7) 0.5002(5) 0.1023(5) 0.108(2) Uani 1 1 d . . . . .
H30A H 0.359114 0.564093 0.142728 0.130 Uiso 1 1 calc R U . . .
H30B H 0.269264 0.505149 0.039969 0.130 Uiso 1 1 calc R U . . .
C31 C 0.4203(7) 0.4608(6) 0.0836(6) 0.121(3) Uani 1 1 d . . . . .
H31A H 0.389857 0.416581 0.021247 0.146 Uiso 1 1 calc R U . . .
H31B H 0.475477 0.513304 0.082310 0.146 Uiso 1 1 calc R U . . .
C32 C 0.4657(6) 0.4100(6) 0.1682(6) 0.112(2) Uani 1 1 d . . . . .
H32A H 0.494467 0.355093 0.150625 0.134 Uiso 1 1 calc R U . . .
H32B H 0.526013 0.453744 0.222789 0.134 Uiso 1 1 calc R U . . .
C33 C 0.6522(6) 0.1729(9) 0.2733(7) 0.104(3) Uani 0.750(14) 1 d D U P B 1
H33A H 0.663942 0.155787 0.339057 0.124 Uiso 0.750(14) 1 calc R U P B 1
H33B H 0.684803 0.241372 0.280363 0.124 Uiso 0.750(14) 1 calc R U P B 1
C34 C 0.7029(7) 0.1097(8) 0.2253(6) 0.079(2) Uani 0.750(14) 1 d D U P B 1
H34A H 0.744354 0.148531 0.195432 0.095 Uiso 0.750(14) 1 calc R U P B 1
H34B H 0.752149 0.074694 0.273783 0.095 Uiso 0.750(14) 1 calc R U P B 1
C35 C 0.6078(9) 0.0413(6) 0.1483(7) 0.090(2) Uani 0.750(14) 1 d D U P B 1
H35A H 0.598315 0.053799 0.081706 0.108 Uiso 0.750(14) 1 calc R U P B 1
H35B H 0.616919 -0.026136 0.155228 0.108 Uiso 0.750(14) 1 calc R U P B 1
C36 C 0.5153(9) 0.0609(6) 0.1673(10) 0.115(3) Uani 0.750(14) 1 d D U P B 1
H36A H 0.448990 0.051394 0.105085 0.138 Uiso 0.750(14) 1 calc R U P B 1
H36B H 0.501918 0.016984 0.211176 0.138 Uiso 0.750(14) 1 calc R U P B 1
C37 C 0.6453(14) 0.2139(18) 0.246(3) 0.096(6) Uani 0.250(14) 1 d D U P B 2
H37A H 0.666157 0.244002 0.313643 0.115 Uiso 0.250(14) 1 calc R U P B 2
H37B H 0.641273 0.266174 0.204774 0.115 Uiso 0.250(14) 1 calc R U P B 2
C38 C 0.7312(19) 0.163(2) 0.245(2) 0.083(5) Uani 0.250(14) 1 d D U P B 2
H38A H 0.783759 0.157499 0.312234 0.100 Uiso 0.250(14) 1 calc R U P B 2
H38B H 0.770102 0.192763 0.208254 0.100 Uiso 0.250(14) 1 calc R U P B 2
C39 C 0.658(2) 0.070(2) 0.193(3) 0.096(5) Uani 0.250(14) 1 d D U P B 2
H39A H 0.696275 0.015969 0.216128 0.115 Uiso 0.250(14) 1 calc R U P B 2
H39B H 0.638230 0.066988 0.121281 0.115 Uiso 0.250(14) 1 calc R U P B 2
C40 C 0.558(2) 0.0616(13) 0.212(3) 0.101(5) Uani 0.250(14) 1 d D U P B 2
H40A H 0.496161 0.017594 0.158979 0.121 Uiso 0.250(14) 1 calc R U P B 2
H40B H 0.571142 0.039169 0.275502 0.121 Uiso 0.250(14) 1 calc R U P B 2
C41 C 0.2882(14) 0.1029(16) -0.0278(11) 0.090(4) Uani 0.352(11) 1 d D U P A 1
H41A H 0.264893 0.032583 -0.034232 0.108 Uiso 0.352(11) 1 calc R U P A 1
H41B H 0.363989 0.118268 -0.020804 0.108 Uiso 0.352(11) 1 calc R U P A 1
C42 C 0.2092(16) 0.149(2) -0.1112(15) 0.127(6) Uani 0.352(11) 1 d D U P A 1
H42A H 0.227190 0.219693 -0.102102 0.153 Uiso 0.352(11) 1 calc R U P A 1
H42B H 0.198308 0.121489 -0.177423 0.153 Uiso 0.352(11) 1 calc R U P A 1
C43 C 0.116(2) 0.109(2) -0.0833(17) 0.130(6) Uani 0.352(11) 1 d D U P A 1
H43A H 0.043440 0.117808 -0.129894 0.156 Uiso 0.352(11) 1 calc R U P A 1
H43B H 0.115406 0.042606 -0.067635 0.156 Uiso 0.352(11) 1 calc R U P A 1
C44 C 0.1702(17) 0.1852(18) 0.0052(15) 0.103(4) Uani 0.352(11) 1 d D U P A 1
H44A H 0.178351 0.250610 -0.013222 0.123 Uiso 0.352(11) 1 calc R U P A 1
H44B H 0.131302 0.182515 0.048030 0.123 Uiso 0.352(11) 1 calc R U P A 1
C45 C 0.2756(9) 0.1670(10) -0.0266(7) 0.104(3) Uani 0.648(11) 1 d D U P A 2
H45A H 0.348629 0.153354 -0.013818 0.125 Uiso 0.648(11) 1 calc R U P A 2
H45B H 0.270220 0.231440 -0.047389 0.125 Uiso 0.648(11) 1 calc R U P A 2
C46 C 0.1789(7) 0.0835(8) -0.1073(7) 0.091(3) Uani 0.648(11) 1 d D U P A 2
H46A H 0.152473 0.101928 -0.174129 0.109 Uiso 0.648(11) 1 calc R U P A 2
H46B H 0.202521 0.020893 -0.107737 0.109 Uiso 0.648(11) 1 calc R U P A 2
C47 C 0.0930(9) 0.0820(8) -0.0660(8) 0.085(2) Uani 0.648(11) 1 d D U P A 2
H47A H 0.027656 0.102605 -0.113248 0.102 Uiso 0.648(11) 1 calc R U P A 2
H47B H 0.071271 0.016219 -0.053953 0.102 Uiso 0.648(11) 1 calc R U P A 2
C48 C 0.1398(7) 0.1461(10) 0.0235(7) 0.098(3) Uani 0.648(11) 1 d D U P A 2
H48A H 0.115761 0.208552 0.012806 0.118 Uiso 0.648(11) 1 calc R U P A 2
H48B H 0.118101 0.118828 0.073040 0.118 Uiso 0.648(11) 1 calc R U P A 2
C49 C 0.1268(9) 0.2965(6) 0.2602(8) 0.072(2) Uani 0.540(9) 1 d D U P A 1
H49A H 0.054547 0.289625 0.204614 0.087 Uiso 0.540(9) 1 calc R U P A 1
H49B H 0.170533 0.361355 0.270660 0.087 Uiso 0.540(9) 1 calc R U P A 1
C50 C 0.1228(10) 0.2581(8) 0.3662(8) 0.091(3) Uani 0.540(9) 1 d D U P A 1
H50A H 0.192341 0.243463 0.413042 0.109 Uiso 0.540(9) 1 calc R U P A 1
H50B H 0.092107 0.299766 0.399298 0.109 Uiso 0.540(9) 1 calc R U P A 1
C51 C 0.0384(8) 0.1666(8) 0.2967(8) 0.069(3) Uani 0.540(9) 1 d D U P A 1
H51A H 0.009262 0.122236 0.331937 0.083 Uiso 0.540(9) 1 calc R U P A 1
H51B H -0.021280 0.182774 0.239089 0.083 Uiso 0.540(9) 1 calc R U P A 1
C52 C 0.1285(10) 0.1317(11) 0.2725(12) 0.077(3) Uani 0.540(9) 1 d D U P A 1
H52A H 0.178386 0.103478 0.327641 0.092 Uiso 0.540(9) 1 calc R U P A 1
H52B H 0.096866 0.083984 0.212588 0.092 Uiso 0.540(9) 1 calc R U P A 1
C53 C 0.1938(10) 0.2834(9) 0.3201(10) 0.081(3) Uani 0.460(9) 1 d D U P A 2
H53A H 0.223441 0.349080 0.313719 0.097 Uiso 0.460(9) 1 calc R U P A 2
H53B H 0.241224 0.264874 0.383412 0.097 Uiso 0.460(9) 1 calc R U P A 2
C54 C 0.0546(11) 0.2695(9) 0.3023(11) 0.091(3) Uani 0.460(9) 1 d D U P A 2
H54A H 0.040939 0.313113 0.348260 0.109 Uiso 0.460(9) 1 calc R U P A 2
H54B H 0.001498 0.267348 0.233583 0.109 Uiso 0.460(9) 1 calc R U P A 2
C55 C 0.0755(14) 0.1677(10) 0.3357(12) 0.083(3) Uani 0.460(9) 1 d D U P A 2
H55A H 0.010275 0.126957 0.335236 0.100 Uiso 0.460(9) 1 calc R U P A 2
H55B H 0.138220 0.172221 0.399888 0.100 Uiso 0.460(9) 1 calc R U P A 2
C56 C 0.1015(13) 0.1358(15) 0.2445(11) 0.075(4) Uani 0.460(9) 1 d D U P A 2
H56A H 0.135292 0.077935 0.255080 0.090 Uiso 0.460(9) 1 calc R U P A 2
H56B H 0.034009 0.121069 0.183127 0.090 Uiso 0.460(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.86406(6) 2_656 ?
U1 S1 2.6988(8) . ?
U1 S1 2.6946(7) 2_656 ?
U1 O1 2.2191(19) . ?
U1 O2 2.220(2) . ?
K1 S1 3.1109(11) . ?
K1 O3 2.743(4) . ?
K1 O4 2.713(3) . ?
K1 O5 2.725(12) . ?
K1 O6 2.669(8) . ?
K1 O7 2.718(9) . ?
K1 O8 2.699(11) . ?
O1 C1 1.338(3) . ?
O2 C15 1.338(4) . ?
O3 C29 1.416(8) . ?
O3 C32 1.393(7) . ?
O4 C33 1.396(8) . ?
O4 C36 1.403(8) . ?
O4 C37 1.406(15) . ?
O4 C40 1.401(15) . ?
O5 C41 1.436(15) . ?
O5 C44 1.425(15) . ?
O6 C45 1.401(11) . ?
O6 C48 1.387(10) . ?
O7 C49 1.429(11) . ?
O7 C52 1.443(11) . ?
O8 C53 1.421(14) . ?
O8 C56 1.433(13) . ?
C1 C2 1.424(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.392(5) . ?
C2 C11 1.532(5) . ?
C3 C4 1.380(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.398(5) . ?
C6 C7 1.535(4) . ?
C7 C8 1.540(4) . ?
C7 C9 1.539(5) . ?
C7 C10 1.528(4) . ?
C11 C12 1.540(6) . ?
C11 C13 1.539(5) . ?
C11 C14 1.542(5) . ?
C15 C16 1.417(5) . ?
C15 C20 1.422(5) . ?
C16 C17 1.393(5) . ?
C16 C21 1.539(5) . ?
C17 C18 1.380(7) . ?
C18 C19 1.372(7) . ?
C19 C20 1.394(5) . ?
C20 C25 1.531(6) . ?
C21 C22 1.536(6) . ?
C21 C23 1.541(6) . ?
C21 C24 1.535(6) . ?
C25 C26 1.540(5) . ?
C25 C27 1.532(6) . ?
C25 C28 1.531(5) . ?
C29 C30 1.466(9) . ?
C30 C31 1.535(10) . ?
C31 C32 1.463(10) . ?
C33 C34 1.520(10) . ?
C34 C35 1.501(9) . ?
C35 C36 1.466(10) . ?
C37 C38 1.468(15) . ?
C38 C39 1.492(15) . ?
C39 C40 1.500(16) . ?
C41 C42 1.542(14) . ?
C42 C43 1.541(15) . ?
C43 C44 1.507(15) . ?
C45 C46 1.641(11) . ?
C46 C47 1.536(10) . ?
C47 C48 1.425(11) . ?
C49 C50 1.738(11) . ?
C50 C51 1.591(12) . ?
C51 C52 1.556(12) . ?
C53 C54 1.795(12) . ?
C54 C55 1.588(13) . ?
C55 C56 1.607(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 U1 U1 44.195(15) . 2_656 ?
S1 U1 U1 44.282(17) 2_656 2_656 ?
S1 U1 S1 88.48(2) 2_656 . ?
O1 U1 U1 124.86(5) . 2_656 ?
O1 U1 S1 110.58(6) . . ?
O1 U1 S1 117.87(5) . 2_656 ?
O1 U1 O2 109.43(8) . . ?
O2 U1 U1 125.70(6) . 2_656 ?
O2 U1 S1 119.24(6) . . ?
O2 U1 S1 110.34(6) . 2_656 ?
O3 K1 S1 145.81(10) . . ?
O4 K1 S1 97.14(8) . . ?
O4 K1 O3 95.08(12) . . ?
O4 K1 O5 80.2(5) . . ?
O4 K1 O7 171.6(3) . . ?
O5 K1 S1 134.0(9) . . ?
O5 K1 O3 79.6(9) . . ?
O6 K1 S1 133.0(4) . . ?
O6 K1 O3 79.3(4) . . ?
O6 K1 O4 87.2(2) . . ?
O6 K1 O8 79.4(5) . . ?
O7 K1 S1 86.3(4) . . ?
O7 K1 O3 86.2(4) . . ?
O7 K1 O5 91.8(6) . . ?
O8 K1 S1 90.0(5) . . ?
O8 K1 O3 85.4(5) . . ?
O8 K1 O4 166.3(4) . . ?
U1 S1 U1 91.52(2) 2_656 . ?
U1 S1 K1 127.97(3) 2_656 . ?
U1 S1 K1 120.05(3) . . ?
C1 O1 U1 174.95(19) . . ?
C15 O2 U1 178.1(2) . . ?
C29 O3 K1 128.1(4) . . ?
C32 O3 K1 117.5(4) . . ?
C32 O3 C29 108.7(5) . . ?
C33 O4 K1 130.2(5) . . ?
C33 O4 C36 105.8(6) . . ?
C36 O4 K1 108.2(5) . . ?
C37 O4 K1 127.1(11) . . ?
C40 O4 K1 117.6(11) . . ?
C40 O4 C37 105.3(15) . . ?
C41 O5 K1 137.8(14) . . ?
C44 O5 K1 114.2(12) . . ?
C44 O5 C41 107.8(13) . . ?
C45 O6 K1 133.2(7) . . ?
C48 O6 K1 116.5(6) . . ?
C48 O6 C45 108.7(8) . . ?
C49 O7 K1 138.2(9) . . ?
C49 O7 C52 110.7(9) . . ?
C52 O7 K1 110.8(7) . . ?
C53 O8 K1 106.9(9) . . ?
C53 O8 C56 103.9(14) . . ?
C56 O8 K1 121.4(10) . . ?
O1 C1 C2 119.9(3) . . ?
O1 C1 C6 120.1(3) . . ?
C6 C1 C2 120.0(3) . . ?
C1 C2 C11 121.4(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C11 120.4(3) . . ?
C4 C3 C2 122.0(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 121.8(3) . . ?
C1 C6 C7 121.6(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 120.1(3) . . ?
C6 C7 C8 112.1(3) . . ?
C6 C7 C9 110.6(3) . . ?
C9 C7 C8 105.9(3) . . ?
C10 C7 C6 110.3(3) . . ?
C10 C7 C8 107.2(3) . . ?
C10 C7 C9 110.7(3) . . ?
C2 C11 C12 110.0(3) . . ?
C2 C11 C13 111.1(3) . . ?
C2 C11 C14 112.1(3) . . ?
C12 C11 C14 106.5(3) . . ?
C13 C11 C12 110.9(3) . . ?
C13 C11 C14 106.1(3) . . ?
O2 C15 C16 119.7(3) . . ?
O2 C15 C20 119.8(3) . . ?
C16 C15 C20 120.5(3) . . ?
C15 C16 C21 121.8(3) . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C21 119.9(4) . . ?
C18 C17 C16 121.6(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C20 122.6(4) . . ?
C15 C20 C25 121.9(3) . . ?
C19 C20 C15 117.4(4) . . ?
C19 C20 C25 120.8(3) . . ?
C16 C21 C23 111.3(3) . . ?
C22 C21 C16 112.1(3) . . ?
C22 C21 C23 106.5(4) . . ?
C24 C21 C16 109.3(3) . . ?
C24 C21 C22 106.8(4) . . ?
C24 C21 C23 110.9(3) . . ?
C20 C25 C26 112.3(3) . . ?
C20 C25 C27 111.3(3) . . ?
C20 C25 C28 110.4(3) . . ?
C27 C25 C26 105.7(3) . . ?
C28 C25 C26 106.7(3) . . ?
C28 C25 C27 110.2(3) . . ?
O3 C29 C30 108.3(6) . . ?
C29 C30 C31 102.9(5) . . ?
C32 C31 C30 101.7(5) . . ?
O3 C32 C31 108.4(6) . . ?
O4 C33 C34 106.4(7) . . ?
C35 C34 C33 104.3(6) . . ?
C36 C35 C34 103.6(6) . . ?
O4 C36 C35 107.4(7) . . ?
O4 C37 C38 115.2(18) . . ?
C37 C38 C39 96(2) . . ?
C38 C39 C40 108(2) . . ?
O4 C40 C39 101.8(18) . . ?
O5 C41 C42 94.9(16) . . ?
C43 C42 C41 89.8(17) . . ?
C44 C43 C42 86.3(17) . . ?
O5 C44 C43 98.2(18) . . ?
O6 C45 C46 100.0(9) . . ?
C47 C46 C45 99.8(7) . . ?
C48 C47 C46 107.7(8) . . ?
O6 C48 C47 106.2(9) . . ?
O7 C49 C50 86.5(9) . . ?
C51 C50 C49 86.4(7) . . ?
C52 C51 C50 90.8(10) . . ?
O7 C52 C51 101.9(10) . . ?
O8 C53 C54 96.1(9) . . ?
C55 C54 C53 82.3(9) . . ?
C54 C55 C56 93.0(12) . . ?
O8 C56 C55 106.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O3 C29 C30 -155.5(4) . . . . ?
K1 O3 C32 C31 138.1(5) . . . . ?
K1 O4 C33 C34 162.6(5) . . . . ?
K1 O4 C36 C35 180.0(6) . . . . ?
K1 O4 C37 C38 159.4(18) . . . . ?
K1 O4 C40 C39 -178.4(16) . . . . ?
K1 O5 C41 C42 -164(3) . . . . ?
K1 O5 C44 C43 -150.3(18) . . . . ?
K1 O6 C45 C46 153.2(13) . . . . ?
K1 O6 C48 C47 -150.7(10) . . . . ?
K1 O7 C49 C50 -125.9(15) . . . . ?
K1 O7 C52 C51 169.0(9) . . . . ?
K1 O8 C53 C54 -173.4(9) . . . . ?
K1 O8 C56 C55 122.7(13) . . . . ?
O1 C1 C2 C3 -174.8(3) . . . . ?
O1 C1 C2 C11 6.5(5) . . . . ?
O1 C1 C6 C5 175.2(3) . . . . ?
O1 C1 C6 C7 -3.9(4) . . . . ?
O2 C15 C16 C17 -175.1(4) . . . . ?
O2 C15 C16 C21 7.7(5) . . . . ?
O2 C15 C20 C19 175.2(3) . . . . ?
O2 C15 C20 C25 -3.4(5) . . . . ?
O3 C29 C30 C31 21.3(8) . . . . ?
O4 C33 C34 C35 -13.8(11) . . . . ?
O4 C37 C38 C39 7(3) . . . . ?
O5 C41 C42 C43 -59(2) . . . . ?
O6 C45 C46 C47 26.5(13) . . . . ?
O7 C49 C50 C51 -70.2(9) . . . . ?
O8 C53 C54 C55 69.6(14) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C1 C2 C11 C12 58.2(4) . . . . ?
C1 C2 C11 C13 -65.0(4) . . . . ?
C1 C2 C11 C14 176.5(3) . . . . ?
C1 C6 C7 C8 -173.2(3) . . . . ?
C1 C6 C7 C9 -55.3(4) . . . . ?
C1 C6 C7 C10 67.4(4) . . . . ?
C2 C1 C6 C5 -4.8(5) . . . . ?
C2 C1 C6 C7 176.1(3) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C2 C11 C12 -120.5(4) . . . . ?
C3 C2 C11 C13 116.3(4) . . . . ?
C3 C2 C11 C14 -2.2(5) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C5 C6 C7 C8 7.7(4) . . . . ?
C5 C6 C7 C9 125.6(3) . . . . ?
C5 C6 C7 C10 -111.7(3) . . . . ?
C6 C1 C2 C3 5.2(5) . . . . ?
C6 C1 C2 C11 -173.5(3) . . . . ?
C11 C2 C3 C4 176.7(4) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C15 C16 C21 C22 177.7(4) . . . . ?
C15 C16 C21 C23 -63.2(5) . . . . ?
C15 C16 C21 C24 59.5(5) . . . . ?
C15 C20 C25 C26 -172.4(3) . . . . ?
C15 C20 C25 C27 -54.1(4) . . . . ?
C15 C20 C25 C28 68.6(4) . . . . ?
C16 C15 C20 C19 -5.0(5) . . . . ?
C16 C15 C20 C25 176.4(3) . . . . ?
C16 C17 C18 C19 -2.2(9) . . . . ?
C17 C16 C21 C22 0.5(6) . . . . ?
C17 C16 C21 C23 119.6(4) . . . . ?
C17 C16 C21 C24 -117.7(4) . . . . ?
C17 C18 C19 C20 2.3(8) . . . . ?
C18 C19 C20 C15 1.3(7) . . . . ?
C18 C19 C20 C25 179.9(4) . . . . ?
C19 C20 C25 C26 9.0(5) . . . . ?
C19 C20 C25 C27 127.4(4) . . . . ?
C19 C20 C25 C28 -109.9(4) . . . . ?
C20 C15 C16 C17 5.1(6) . . . . ?
C20 C15 C16 C21 -172.1(3) . . . . ?
C21 C16 C17 C18 175.8(5) . . . . ?
C29 O3 C32 C31 -17.5(9) . . . . ?
C29 C30 C31 C32 -30.2(8) . . . . ?
C30 C31 C32 O3 29.8(9) . . . . ?
C32 O3 C29 C30 -3.3(8) . . . . ?
C33 O4 C36 C35 -37.0(10) . . . . ?
C33 C34 C35 C36 -7.7(11) . . . . ?
C34 C35 C36 O4 27.0(11) . . . . ?
C36 O4 C33 C34 31.0(10) . . . . ?
C37 O4 C40 C39 -30(3) . . . . ?
C37 C38 C39 C40 -26(3) . . . . ?
C38 C39 C40 O4 37(3) . . . . ?
C40 O4 C37 C38 15(3) . . . . ?
C41 O5 C44 C43 25(3) . . . . ?
C41 C42 C43 C44 72.9(19) . . . . ?
C42 C43 C44 O5 -61(2) . . . . ?
C44 O5 C41 C42 22(3) . . . . ?
C45 O6 C48 C47 41.7(17) . . . . ?
C45 C46 C47 C48 -4.2(12) . . . . ?
C46 C47 C48 O6 -20.3(15) . . . . ?
C48 O6 C45 C46 -42.1(16) . . . . ?
C49 O7 C52 C51 -6.2(15) . . . . ?
C49 C50 C51 C52 67.0(9) . . . . ?
C50 C51 C52 O7 -43.2(12) . . . . ?
C52 O7 C49 C50 47.3(13) . . . . ?
C53 O8 C56 C55 2.6(16) . . . . ?
C53 C54 C55 C56 -61.4(11) . . . . ?
C54 C55 C56 O8 46.7(15) . . . . ?
C56 O8 C53 C54 -43.9(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 83 electrons were 
found in a volume of 386Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O], 1[C4H10O] per Asymmetric Unit 
which account for 82 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 385.5 82.7 '1 THF,1 Et2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-07
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.298
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_ah739
_database_code_depnum_ccdc_archive 'CCDC 2362158'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H126 O7 U2, C16 H32 Li O4, 2(C6 H14), 2(C4 H8 O)'
_chemical_formula_sum            'C120 H202 Li O13 U2'
_chemical_formula_weight         2335.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H202 Li1 O13 U2'
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'
Li Li 0.0008 0.0003 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9084(2)
_cell_length_b                   19.4995(2)
_cell_length_c                   21.0862(2)
_cell_angle_alpha                102.1051(10)
_cell_angle_beta                 97.5370(10)
_cell_angle_gamma                95.7018(11)
_cell_volume                     5890.70(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33211
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      76.0010
_cell_measurement_theta_min      4.1350
_shelx_estimated_absorpt_T_max   0.286
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    8.110
_exptl_absorpt_correction_T_max  0.377
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2426
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -2 0.0896
0 0 -1 0.1529
-1 -2 -2 0.1632
-1 -2 0 0.1586
-1 -2 2 0.1297
0 0 1 0.2236
1 2 1 0.1530
1 2 0 0.1371
1 2 -1 0.1113
1 -2 2 0.1448
-1 2 -2 0.1003
0 2 1 0.1975
0 -2 -1 0.1626
-5 7 -10 0.0929
-3 -5 -10 0.1558
-4 11 -7 0.1048
3 5 9 0.1843
8 -6 5 0.1108
-2 2 -1 0.1166
-2 1 -2 0.0988
-3 10 6 0.2182
-6 4 10 0.2393
-9 -2 -1 0.0996
1 -1 -2 0.1774
1 1 -1 0.0973
-1 -1 1 0.1300
5 -10 7 0.1225
5 -5 10 0.1606
9 -3 1 0.0872
7 -7 -7 0.1615
8 1 6 0.1187
9 2 -5 0.0831
2 1 0 0.1042
1 1 1 0.1345
4 7 -11 0.0925
-1 8 -12 0.0884
0 1 -1 0.0903
0 -1 1 0.1419

_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.206
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
1.0001 1.9996 -1.9996 0.0052 -0.2203 0.0185
-0.0003 -0.0001 -0.9997 0.0016 -0.0390 -0.0648
-1.0014 -1.9999 -1.9992 0.0013 0.0641 -0.2775
-1.0007 -1.9998 0.0002 -0.0020 0.1422 -0.1480
-1.0001 -1.9996 1.9996 -0.0052 0.2203 -0.0185
0.0003 0.0001 0.9997 -0.0016 0.0390 0.0648
1.0011 1.9998 0.9995 0.0004 -0.1031 0.2128
1.0007 1.9998 -0.0002 0.0020 -0.1422 0.1480
1.0004 1.9997 -0.9999 0.0036 -0.1812 0.0832
1.0002 -1.9998 1.9996 -0.1695 0.1258 0.0728
-1.0002 1.9998 -1.9996 0.1695 -0.1258 -0.0728
0.0009 1.9999 0.9995 0.0825 -0.0559 0.1671
-0.0009 -1.9999 -0.9995 -0.0825 0.0559 -0.1671
-4.5015 6.9381 -10.3262 0.6780 -0.5203 -0.5192
-2.5300 -5.2515 -9.5085 0.0019 -0.0028 -1.0000
-3.9302 10.8615 -7.0706 0.7910 -0.6064 -0.0815
2.5230 5.2729 9.4966 -0.0004 0.0016 1.0000
7.9081 -6.1109 5.2088 -0.9148 0.1203 0.3856
-2.0001 2.0000 -0.9998 0.2500 -0.0396 -0.0537
-2.0007 1.0000 -1.9995 0.2095 -0.0312 -0.1696
-3.0647 9.7952 6.0248 0.6542 -0.0850 0.7515
-6.3189 4.2939 9.6522 0.6842 0.4715 0.5564
-9.0417 -1.7268 -1.2113 0.6717 0.4614 -0.5795
0.9993 -1.0002 -1.9994 -0.1210 -0.0778 -0.1350
1.0002 0.9997 -0.9998 -0.0385 -0.1337 0.0321
-1.0002 -0.9997 0.9998 0.0385 0.1337 -0.0321
4.8728 -10.3807 6.5437 -0.8473 0.5185 0.1150
5.1766 -5.2280 10.2412 -0.6613 0.4040 0.6320
9.4392 -2.9656 0.9432 -0.9014 -0.2679 0.3402
6.8000 -6.9896 -6.6601 -0.8419 -0.2494 -0.4786
7.8319 0.7591 5.6519 -0.6202 -0.1849 0.7624
9.2084 1.6789 -5.1306 -0.6773 -0.7148 0.1740
2.0006 0.9997 -0.0001 -0.1222 -0.1419 0.1425
1.0008 0.9999 0.9996 -0.0417 -0.0557 0.1616
4.2214 7.2051 -11.3446 -0.0254 -0.9845 -0.1733
-1.0417 7.7041 -12.1173 0.4290 -0.7900 -0.4381
-0.0000 0.9998 -0.9998 0.0437 -0.0865 -0.0136
0.0000 -0.9998 0.9998 -0.0437 0.0865 0.0136

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.497
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -20.00   1.00    1.00    --  -40.85 -41.00-164.00   95
  2  ω      2.00  33.00   1.00    1.00    --  -40.85  41.00 -11.00   31
  3  ω     16.00 115.00   1.00    1.00    --   40.85  41.00 -11.00   99
  4  ω      0.00  45.00   1.00    1.00    --   40.85 -41.00-164.00   45
  5  ω     88.00 178.00   1.00    4.00    --  112.00  41.00 -11.00   90
  6  ω     63.00 112.00   1.00    4.00    --  112.00 -41.00-164.00   49
  7  ω    -66.00  -7.00   1.00    1.00    --  -40.85 125.00  60.00   59
  8  ω     14.00 113.00   1.00    1.00    --   40.85  57.00  90.00   99
  9  ω     -4.00  39.00   1.00    1.00    --   40.85 -38.00  90.00   43
 10  ω     27.00  95.00   1.00    1.00    --   40.85-125.00-120.00   68
 11  ω     27.00  83.00   1.00    1.00    --   40.85-125.00  60.00   56
 12  ω    103.00 176.00   1.00    4.00    --  112.00  77.00 -60.00   73
 13  ω    113.00 144.00   1.00    4.00    --  112.00  45.00-120.00   31
 14  ω     42.00 137.00   1.00    4.00    --  112.00 -45.00 -60.00   95
 15  ω     78.00 109.00   1.00    4.00    --  112.00-111.00-180.00   31
 16  ω     40.00 109.00   1.00    4.00    --  112.00-111.00 -60.00   69
 17  ω    125.00 152.00   1.00    4.00    --  112.00  77.00-180.00   27
 18  ω    105.00 173.00   1.00    4.00    --  112.00 111.00  60.00   68
 19  ω    104.00 144.00   1.00    4.00    --  112.00  77.00  60.00   40
 20  ω     41.00  68.00   1.00    4.00    --  112.00-111.00 120.00   27
 21  ω     69.00 109.00   1.00    4.00    --  112.00-111.00   0.00   40
 22  ω     29.00  82.00   1.00    4.00    --  112.00 -94.00-150.00   53
 23  ω     40.00 109.00   1.00    4.00    --  112.00-111.00  90.00   69
 24  ω     69.00  98.00   1.00    4.00    --  112.00 -94.00  30.00   29
 25  ω     41.00 108.00   1.00    4.00    --  112.00-111.00  30.00   67
 26  ω     85.00 178.00   1.00    4.00    --  112.00  30.00  60.00   93
 27  ω    105.00 133.00   1.00    4.00    --  112.00 111.00 -90.00   28
 28  ω    147.00 174.00   1.00    4.00    --  112.00 111.00 -90.00   27
 29  ω     30.00  57.00   1.00    4.00    --  112.00 -94.00 120.00   27
 30  ω     79.00 105.00   1.00    4.00    --  112.00 -94.00 120.00   26
 31  ω     84.00 141.00   1.00    4.00    --  112.00  61.00 150.00   57
 32  ω    124.00 169.00   1.00    4.00    --  112.00  30.00  30.00   45
 33  ω     81.00 108.00   1.00    4.00    --  112.00-111.00 120.00   27
 34  ω     29.00  74.00   1.00    4.00    --  112.00 -94.00-120.00   45
 35  ω     50.00 109.00   1.00    4.00    --  112.00-111.00 -90.00   59
 36  ω     75.00 103.00   1.00    4.00    --  112.00-111.00 -30.00   28
 37  ω     51.00 107.00   1.00    4.00    --  112.00 -94.00-180.00   56
 38  ω    105.00 168.00   1.00    4.00    --  112.00 111.00  90.00   63
 39  ω    108.00 135.00   1.00    4.00    --  112.00  77.00 -90.00   27
 40  ω    148.00 173.00   1.00    4.00    --  112.00  77.00 -90.00   25
 41  ω     38.00  65.00   1.00    4.00    --  112.00 -94.00  90.00   27
 42  ω     65.00 133.00   1.00    4.00    --  112.00 178.00-150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0821137000
_diffrn_orient_matrix_UB_12      0.0420780000
_diffrn_orient_matrix_UB_13      -0.0015911000
_diffrn_orient_matrix_UB_21      -0.0472026000
_diffrn_orient_matrix_UB_22      -0.0474732000
_diffrn_orient_matrix_UB_23      0.0390694000
_diffrn_orient_matrix_UB_31      0.0456472000
_diffrn_orient_matrix_UB_32      0.0511707000
_diffrn_orient_matrix_UB_33      0.0647615000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24674
_reflns_number_total             28682
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.108a 64-bit (release 14-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1542
_refine_ls_number_reflns         28682
_refine_ls_number_restraints     1401
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.022
_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)+(0.0949P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8790(11)
 0.1210(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C107-C106
 1.54 with sigma of 0.02
 O16-C113
 1.43 with sigma of 0.02
 C110-C111
 1.54 with sigma of 0.02
 O11-Li1 \\sim O15-Li1 \\sim O12-Li1 \\sim O16-Li1 \\sim O9-Li1 \\sim O13-Li1
\\sim O14-Li1 \\sim O10-Li1
 with sigma of 0.02
 O9-C88 \\sim O9-C85 \\sim O13-C104 \\sim O13-C101 \\sim O15-C108 \\sim
O15-C105 \\sim O11-C96 \\sim O11-
 C93 \\sim O10-C89 \\sim O10-C92 \\sim O14-C112 \\sim O14-C109 \\sim O16-C113
\\sim O16-C116 \\sim O12-C100
 \\sim O12-C97
 with sigma of 0.02
 C103-C104 \\sim C102-C103 \\sim C102-C101 \\sim C85-C86 \\sim C86-C87 \\sim
C88-C87 \\sim C108-C107 ~
 C107-C106 \\sim C94-C93 \\sim C105-C106 \\sim C95-C96 \\sim C94-C95 \\sim
C90-C89 \\sim C91-C92 \\sim C91-
 C90 \\sim C110-C109 \\sim C112-C111 \\sim C114-C113 \\sim C115-C114 \\sim
C100-C99 \\sim C115-C116 ~
 C98-C97 \\sim C98-C99
 with sigma of 0.02
 O20-C129 \\sim O19-C128 \\sim O20-C132 \\sim O19-C125
 with sigma of 0.02
 C126-C125 \\sim C126-C127 \\sim C128-C127 \\sim C130-C129 \\sim C131-C130
\\sim C131-C132
 with sigma of 0.02
 O17-C117 \\sim O18-C121 \\sim O17-C120 \\sim O18-C124
 with sigma of 0.02
 C121-C122 \\sim C118-C117 \\sim C122-C123 \\sim C119-C118 \\sim C124-C123
\\sim C119-C120
 with sigma of 0.02
 C120-C117 \\sim C124-C121
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100
\\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107
\\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114
\\sim C115 \\sim C116 \\sim Li1: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
O17 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim O18 \\sim C121 \\sim C122
\\sim C123 \\sim C124 \\sim O19 \\sim C125 \\sim C126 \\sim C127 \\sim C128
\\sim O20 \\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
5. Others
 Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=Sof(C101)=Sof(H10F)=Sof(H10G)=Sof(C102)=
 Sof(H10H)=Sof(H10I)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(C104)=Sof(H10L)=
 Sof(H10M)=Sof(C105)=Sof(H10N)=Sof(H10O)=Sof(C106)=Sof(H10P)=Sof(H10Q)=
 Sof(C107)=Sof(H10R)=Sof(H10S)=Sof(C108)=Sof(H10T)=Sof(H10U)=Sof(C109)=
 Sof(H10V)=Sof(H10W)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=Sof(H11C)=
 Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)=
 Sof(C114)=Sof(H11I)=Sof(H11J)=Sof(C115)=Sof(H11K)=Sof(H11L)=Sof(C116)=
 Sof(H11M)=Sof(H11N)=1-FVAR(1)
 Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=
 Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(C100)=Sof(H10D)=Sof(H10E)=FVAR(1)
 Sof(O18)=Sof(C121)=Sof(H12F)=Sof(H12G)=Sof(C122)=Sof(H12H)=Sof(H12I)=
 Sof(C123)=Sof(H12J)=Sof(H12K)=Sof(C124)=Sof(H12L)=Sof(H12M)=1-FVAR(2)
 Sof(O17)=Sof(C117)=Sof(H11O)=Sof(H11P)=Sof(C118)=Sof(H11Q)=Sof(H11R)=
 Sof(C119)=Sof(H11S)=Sof(H11T)=Sof(C120)=Sof(H12D)=Sof(H12E)=FVAR(2)
 Sof(O20)=Sof(C129)=Sof(H12V)=Sof(H12W)=Sof(C130)=Sof(H13U)=Sof(H13V)=
 Sof(C131)=Sof(H13W)=Sof(H13X)=Sof(C132)=Sof(H13Y)=Sof(H)=1-FVAR(3)
 Sof(O19)=Sof(C125)=Sof(H12N)=Sof(H12O)=Sof(C126)=Sof(H12P)=Sof(H12Q)=
 Sof(C127)=Sof(H12R)=Sof(H12S)=Sof(C128)=Sof(H12T)=Sof(H12U)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
  C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,H10I), C103(H10J,
 H10K), C104(H10L,H10M), C105(H10N,H10O), C106(H10P,H10Q), C107(H10R,H10S),
 C108(H10T,H10U), C109(H10V,H10W), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,
 H11F), C113(H11G,H11H), C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N),
 C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T), C120(H12D,H12E), C121(H12F,
 H12G), C122(H12H,H12I), C123(H12J,H12K), C124(H12L,H12M), C125(H12N,H12O),
 C126(H12P,H12Q), C127(H12R,H12S), C128(H12T,H12U), C129(H12V,H12W), C130(H13U,
 H13V), C131(H13W,H13X), C132(H13Y,H), C134(H13G,H13H), C135(H13I,H13J),
 C136(H13K,H13L), C137(H13M,H13N), C140(H14D,H14E), C141(H14F,H14G), C142(H14H,
 H14I), C143(H14J,H14K)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C31(H31), C32(H32),
 C33(H33), C45(H45), C46(H46), C47(H47), C59(H59), C60(H60), C61(H61), C73(H73),
  C74(H74), C75(H75)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C133(H13D,H13E,H13F),
 C138(H13O,H13P,H13Q), C139(H13R,H13S,H13T), C144(H14L,H14M,H14N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.51512(2) 0.58249(2) 0.44691(2) 0.02068(5) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0359(10) Uani 1 2 d S . P . .
O2 O 0.3751(2) 0.56900(18) 0.38795(16) 0.0301(6) Uani 1 1 d . . . . .
O3 O 0.5392(2) 0.69926(15) 0.47306(14) 0.0259(6) Uani 1 1 d . . . . .
O4 O 0.6569(2) 0.57315(17) 0.42793(15) 0.0274(6) Uani 1 1 d . . . . .
C1 C 0.2858(3) 0.5590(2) 0.3631(2) 0.0283(9) Uani 1 1 d . . . . .
C2 C 0.2551(3) 0.5170(2) 0.2981(2) 0.0287(9) Uani 1 1 d . . . . .
C3 C 0.1616(3) 0.5015(3) 0.2756(2) 0.0368(10) Uani 1 1 d . . . . .
H3 H 0.140864 0.472281 0.233109 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0980(4) 0.5275(3) 0.3136(3) 0.0410(11) Uani 1 1 d . . . . .
H4 H 0.034469 0.515603 0.297875 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1288(3) 0.5709(3) 0.3746(2) 0.0356(10) Uani 1 1 d . . . . .
H5 H 0.085204 0.590039 0.399952 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2206(3) 0.5880(2) 0.4006(2) 0.0285(9) Uani 1 1 d . . . . .
C7 C 0.3201(3) 0.4838(3) 0.2536(2) 0.0352(10) Uani 1 1 d . . . . .
C8 C 0.3947(4) 0.5386(4) 0.2449(3) 0.0464(13) Uani 1 1 d . . . . .
H8A H 0.366929 0.574158 0.225095 0.070 Uiso 1 1 calc R U . . .
H8B H 0.434697 0.515338 0.216220 0.070 Uiso 1 1 calc R U . . .
H8C H 0.430540 0.561604 0.287811 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2705(4) 0.4457(4) 0.1837(3) 0.0458(13) Uani 1 1 d . . . . .
H9A H 0.230767 0.403559 0.186261 0.069 Uiso 1 1 calc R U . . .
H9B H 0.315792 0.431730 0.155372 0.069 Uiso 1 1 calc R U . . .
H9C H 0.233668 0.477915 0.165292 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3603(4) 0.4253(3) 0.2834(3) 0.0442(12) Uani 1 1 d . . . . .
H10A H 0.389138 0.445431 0.328904 0.066 Uiso 1 1 calc R U . . .
H10B H 0.405969 0.405953 0.257721 0.066 Uiso 1 1 calc R U . . .
H10C H 0.311325 0.387481 0.282381 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2484(3) 0.6377(3) 0.4697(2) 0.0306(9) Uani 1 1 d . . . . .
C12 C 0.3122(4) 0.7024(3) 0.4655(3) 0.0360(10) Uani 1 1 d . . . . .
H12A H 0.364191 0.686949 0.444935 0.054 Uiso 1 1 calc R U . . .
H12B H 0.334205 0.731410 0.509776 0.054 Uiso 1 1 calc R U . . .
H12C H 0.279010 0.730369 0.439095 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2899(3) 0.5960(3) 0.5179(2) 0.0320(9) Uani 1 1 d . . . . .
H13A H 0.243281 0.559118 0.522740 0.048 Uiso 1 1 calc R U . . .
H13B H 0.311913 0.628190 0.560713 0.048 Uiso 1 1 calc R U . . .
H13C H 0.340919 0.574105 0.501002 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1654(4) 0.6658(3) 0.4978(3) 0.0402(11) Uani 1 1 d . . . . .
H14A H 0.133082 0.689813 0.467196 0.060 Uiso 1 1 calc R U . . .
H14B H 0.186229 0.699184 0.540148 0.060 Uiso 1 1 calc R U . . .
H14C H 0.124230 0.626152 0.504046 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5412(3) 0.7681(2) 0.4992(2) 0.0263(8) Uani 1 1 d . . . . .
C16 C 0.5356(3) 0.7918(2) 0.5663(2) 0.0288(9) Uani 1 1 d . . . . .
C17 C 0.5337(4) 0.8646(3) 0.5908(2) 0.0396(12) Uani 1 1 d . . . . .
H17 H 0.528400 0.880788 0.635745 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5392(5) 0.9129(3) 0.5521(3) 0.0452(13) Uani 1 1 d . . . . .
H18 H 0.537959 0.961713 0.569864 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5467(4) 0.8886(3) 0.4855(3) 0.0432(12) Uani 1 1 d . . . . .
H19 H 0.550791 0.921685 0.458331 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5482(3) 0.8178(2) 0.4587(2) 0.0309(9) Uani 1 1 d . . . . .
C21 C 0.5352(3) 0.7480(3) 0.6189(2) 0.0304(9) Uani 1 1 d . . . . .
C22 C 0.5292(4) 0.6669(2) 0.5931(2) 0.0319(10) Uani 1 1 d . . . . .
H22A H 0.527934 0.643521 0.629885 0.048 Uiso 1 1 calc R U . . .
H22B H 0.582501 0.656180 0.571973 0.048 Uiso 1 1 calc R U . . .
H22C H 0.473455 0.649807 0.561146 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4533(5) 0.7601(3) 0.6563(3) 0.0448(13) Uani 1 1 d . . . . .
H23A H 0.396428 0.748845 0.624859 0.067 Uiso 1 1 calc R U . . .
H23B H 0.459756 0.809712 0.679957 0.067 Uiso 1 1 calc R U . . .
H23C H 0.451905 0.729487 0.687598 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6253(4) 0.7709(3) 0.6680(2) 0.0414(12) Uani 1 1 d . . . . .
H24A H 0.626441 0.742653 0.701409 0.062 Uiso 1 1 calc R U . . .
H24B H 0.629230 0.821091 0.689265 0.062 Uiso 1 1 calc R U . . .
H24C H 0.677186 0.763409 0.644432 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5581(4) 0.7935(3) 0.3857(2) 0.0335(10) Uani 1 1 d . . . . .
C26 C 0.4724(4) 0.7443(3) 0.3467(2) 0.0374(11) Uani 1 1 d . . . . .
H26A H 0.464634 0.701708 0.364237 0.056 Uiso 1 1 calc R U . . .
H26B H 0.479403 0.730829 0.300325 0.056 Uiso 1 1 calc R U . . .
H26C H 0.418591 0.769041 0.350717 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6442(4) 0.7580(3) 0.3786(2) 0.0387(11) Uani 1 1 d . . . . .
H27A H 0.697418 0.790285 0.403943 0.058 Uiso 1 1 calc R U . . .
H27B H 0.651498 0.746293 0.332187 0.058 Uiso 1 1 calc R U . . .
H27C H 0.638881 0.714577 0.395051 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5668(5) 0.8565(3) 0.3523(3) 0.0512(15) Uani 1 1 d . . . . .
H28A H 0.511034 0.879197 0.353165 0.077 Uiso 1 1 calc R U . . .
H28B H 0.575587 0.839533 0.306717 0.077 Uiso 1 1 calc R U . . .
H28C H 0.619209 0.890811 0.375902 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7407(3) 0.5556(2) 0.4190(2) 0.0260(8) Uani 1 1 d . . . . .
C30 C 0.8160(3) 0.5789(3) 0.4710(2) 0.0300(9) Uani 1 1 d . . . . .
C31 C 0.8976(3) 0.5521(3) 0.4628(2) 0.0355(10) Uani 1 1 d . . . . .
H31 H 0.947410 0.565835 0.497810 0.043 Uiso 1 1 calc R U . . .
C32 C 0.9094(3) 0.5065(3) 0.4060(3) 0.0391(11) Uani 1 1 d . . . . .
H32 H 0.965162 0.487278 0.402668 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8382(3) 0.4894(3) 0.3536(2) 0.0348(10) Uani 1 1 d . . . . .
H33 H 0.847175 0.460225 0.313385 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7542(3) 0.5134(3) 0.3582(2) 0.0304(9) Uani 1 1 d . . . . .
C35 C 0.8096(3) 0.6309(3) 0.5351(2) 0.0333(10) Uani 1 1 d . . . . .
C36 C 0.7475(4) 0.5950(3) 0.5752(2) 0.0367(10) Uani 1 1 d . . . . .
H36A H 0.688951 0.574758 0.547544 0.055 Uiso 1 1 calc R U . . .
H36B H 0.737112 0.630224 0.613248 0.055 Uiso 1 1 calc R U . . .
H36C H 0.777075 0.557391 0.590353 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7733(4) 0.6979(3) 0.5204(2) 0.0349(10) Uani 1 1 d . . . . .
H37A H 0.812374 0.718759 0.493608 0.052 Uiso 1 1 calc R U . . .
H37B H 0.773467 0.732127 0.561758 0.052 Uiso 1 1 calc R U . . .
H37C H 0.710834 0.685527 0.496498 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9022(4) 0.6551(4) 0.5798(3) 0.0492(13) Uani 1 1 d . . . . .
H38A H 0.925017 0.614486 0.594096 0.074 Uiso 1 1 calc R U . . .
H38B H 0.894908 0.690986 0.618306 0.074 Uiso 1 1 calc R U . . .
H38C H 0.945814 0.675305 0.555538 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6774(4) 0.4923(3) 0.2991(2) 0.0349(10) Uani 1 1 d . . . . .
C40 C 0.7106(4) 0.4540(4) 0.2364(3) 0.0493(14) Uani 1 1 d . . . . .
H40A H 0.757767 0.485626 0.224719 0.074 Uiso 1 1 calc R U . . .
H40B H 0.659080 0.440370 0.200328 0.074 Uiso 1 1 calc R U . . .
H40C H 0.735919 0.411497 0.244396 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6031(4) 0.4409(3) 0.3134(3) 0.0439(12) Uani 1 1 d . . . . .
H41A H 0.628953 0.398771 0.321739 0.066 Uiso 1 1 calc R U . . .
H41B H 0.554151 0.427133 0.275564 0.066 Uiso 1 1 calc R U . . .
H41C H 0.578442 0.463789 0.352151 0.066 Uiso 1 1 calc R U . . .
C42 C 0.6398(4) 0.5583(3) 0.2825(3) 0.0450(13) Uani 1 1 d . . . . .
H42A H 0.610823 0.581597 0.318823 0.067 Uiso 1 1 calc R U . . .
H42B H 0.594663 0.544091 0.242359 0.067 Uiso 1 1 calc R U . . .
H42C H 0.689939 0.591099 0.275697 0.067 Uiso 1 1 calc R U . . .
U2 U 0.48266(2) 0.07792(2) -0.05768(2) 0.02276(5) Uani 1 1 d . . . . .
O5 O 0.500000 0.000000 0.000000 0.0374(11) Uani 1 2 d S . P . .
O6 O 0.3396(2) 0.03964(18) -0.10694(16) 0.0302(6) Uani 1 1 d . . . . .
O7 O 0.4616(2) 0.18912(15) -0.03529(14) 0.0258(6) Uani 1 1 d . . . . .
O8 O 0.6212(2) 0.09400(18) -0.08687(15) 0.0302(6) Uani 1 1 d . . . . .
C43 C 0.2528(3) 0.0111(2) -0.1310(2) 0.0295(9) Uani 1 1 d . . . . .
C44 C 0.2316(4) -0.0321(3) -0.1962(2) 0.0351(10) Uani 1 1 d . . . . .
C45 C 0.1416(4) -0.0634(3) -0.2183(3) 0.0441(12) Uani 1 1 d . . . . .
H45 H 0.127030 -0.092626 -0.261390 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0737(4) -0.0542(3) -0.1815(3) 0.0492(13) Uani 1 1 d . . . . .
H46 H 0.013391 -0.077044 -0.198354 0.059 Uiso 1 1 calc R U . . .
C47 C 0.0941(4) -0.0106(3) -0.1183(3) 0.0411(11) Uani 1 1 d . . . . .
H47 H 0.046919 -0.004113 -0.092224 0.049 Uiso 1 1 calc R U . . .
C48 C 0.1822(3) 0.0236(3) -0.0928(2) 0.0319(9) Uani 1 1 d . . . . .
C49 C 0.3048(4) -0.0462(3) -0.2403(2) 0.0374(11) Uani 1 1 d . . . . .
C50 C 0.3720(4) -0.0894(3) -0.2096(3) 0.0476(13) Uani 1 1 d . . . . .
H50A H 0.400575 -0.062494 -0.165769 0.071 Uiso 1 1 calc R U . . .
H50B H 0.419153 -0.099031 -0.237362 0.071 Uiso 1 1 calc R U . . .
H50C H 0.339082 -0.134188 -0.206145 0.071 Uiso 1 1 calc R U . . .
C51 C 0.2662(5) -0.0908(4) -0.3091(3) 0.0494(14) Uani 1 1 d . . . . .
H51A H 0.238363 -0.137350 -0.305678 0.074 Uiso 1 1 calc R U . . .
H51B H 0.315548 -0.096720 -0.335405 0.074 Uiso 1 1 calc R U . . .
H51C H 0.219905 -0.066959 -0.330156 0.074 Uiso 1 1 calc R U . . .
C52 C 0.3531(5) 0.0235(3) -0.2497(3) 0.0519(15) Uani 1 1 d . . . . .
H52A H 0.307605 0.051094 -0.266268 0.078 Uiso 1 1 calc R U . . .
H52B H 0.395358 0.013196 -0.281324 0.078 Uiso 1 1 calc R U . . .
H52C H 0.387206 0.050763 -0.207543 0.078 Uiso 1 1 calc R U . . .
C53 C 0.1989(3) 0.0722(3) -0.0232(2) 0.0314(9) Uani 1 1 d . . . . .
C54 C 0.1114(4) 0.0774(4) 0.0081(3) 0.0460(13) Uani 1 1 d . . . . .
H54A H 0.126432 0.106783 0.052798 0.069 Uiso 1 1 calc R U . . .
H54B H 0.084527 0.029888 0.009550 0.069 Uiso 1 1 calc R U . . .
H54C H 0.067695 0.098673 -0.018178 0.069 Uiso 1 1 calc R U . . .
C55 C 0.2341(4) 0.1474(3) -0.0286(3) 0.0376(11) Uani 1 1 d . . . . .
H55A H 0.188006 0.164547 -0.056841 0.056 Uiso 1 1 calc R U . . .
H55B H 0.290644 0.146488 -0.047588 0.056 Uiso 1 1 calc R U . . .
H55C H 0.245957 0.178967 0.015195 0.056 Uiso 1 1 calc R U . . .
C56 C 0.2656(3) 0.0438(3) 0.0236(2) 0.0350(10) Uani 1 1 d . . . . .
H56A H 0.282192 0.078712 0.065454 0.053 Uiso 1 1 calc R U . . .
H56B H 0.320624 0.034972 0.004043 0.053 Uiso 1 1 calc R U . . .
H56C H 0.236518 -0.000435 0.031257 0.053 Uiso 1 1 calc R U . . .
C57 C 0.4556(3) 0.2577(2) -0.0103(2) 0.0275(8) Uani 1 1 d . . . . .
C58 C 0.4433(4) 0.3037(3) -0.0538(2) 0.0334(10) Uani 1 1 d . . . . .
C59 C 0.4386(5) 0.3753(3) -0.0280(3) 0.0486(14) Uani 1 1 d . . . . .
H59 H 0.429692 0.406196 -0.056953 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4469(6) 0.4017(3) 0.0389(3) 0.0537(16) Uani 1 1 d . . . . .
H60 H 0.445486 0.450613 0.055910 0.064 Uiso 1 1 calc R U . . .
C61 C 0.4572(5) 0.3564(3) 0.0811(3) 0.0446(13) Uani 1 1 d . . . . .
H61 H 0.461359 0.374899 0.126982 0.054 Uiso 1 1 calc R U . . .
C62 C 0.4618(4) 0.2841(3) 0.0584(2) 0.0331(10) Uani 1 1 d . . . . .
C63 C 0.4355(4) 0.2764(3) -0.1294(2) 0.0367(11) Uani 1 1 d . . . . .
C64 C 0.5241(4) 0.2486(3) -0.1470(2) 0.0374(11) Uani 1 1 d . . . . .
H64A H 0.576344 0.284052 -0.125397 0.056 Uiso 1 1 calc R U . . .
H64B H 0.522253 0.239443 -0.194706 0.056 Uiso 1 1 calc R U . . .
H64C H 0.530070 0.204675 -0.132191 0.056 Uiso 1 1 calc R U . . .
C65 C 0.3540(4) 0.2185(3) -0.1565(2) 0.0398(11) Uani 1 1 d . . . . .
H65A H 0.361016 0.178834 -0.135180 0.060 Uiso 1 1 calc R U . . .
H65B H 0.351431 0.201990 -0.203964 0.060 Uiso 1 1 calc R U . . .
H65C H 0.297462 0.237709 -0.147579 0.060 Uiso 1 1 calc R U . . .
C66 C 0.4204(5) 0.3364(3) -0.1658(3) 0.0494(14) Uani 1 1 d . . . . .
H66A H 0.361411 0.352632 -0.159318 0.074 Uiso 1 1 calc R U . . .
H66B H 0.420975 0.318765 -0.212751 0.074 Uiso 1 1 calc R U . . .
H66C H 0.469320 0.375965 -0.148231 0.074 Uiso 1 1 calc R U . . .
C67 C 0.4716(4) 0.2416(2) 0.1121(2) 0.0310(9) Uani 1 1 d . . . . .
C68 C 0.4806(4) 0.1625(3) 0.0890(2) 0.0335(10) Uani 1 1 d . . . . .
H68A H 0.426110 0.138894 0.057886 0.050 Uiso 1 1 calc R U . . .
H68B H 0.486635 0.140710 0.126906 0.050 Uiso 1 1 calc R U . . .
H68C H 0.534690 0.157684 0.067384 0.050 Uiso 1 1 calc R U . . .
C69 C 0.3873(4) 0.2446(3) 0.1474(3) 0.0454(13) Uani 1 1 d . . . . .
H69A H 0.382558 0.293969 0.167546 0.068 Uiso 1 1 calc R U . . .
H69B H 0.393456 0.217413 0.181490 0.068 Uiso 1 1 calc R U . . .
H69C H 0.332195 0.224498 0.115512 0.068 Uiso 1 1 calc R U . . .
C70 C 0.5578(4) 0.2731(3) 0.1625(3) 0.0424(12) Uani 1 1 d . . . . .
H70A H 0.612009 0.267517 0.141058 0.064 Uiso 1 1 calc R U . . .
H70B H 0.560916 0.248464 0.198520 0.064 Uiso 1 1 calc R U . . .
H70C H 0.555526 0.323545 0.179871 0.064 Uiso 1 1 calc R U . . .
C71 C 0.7098(3) 0.0996(2) -0.0941(2) 0.0282(9) Uani 1 1 d . . . . .
C72 C 0.7786(3) 0.1415(3) -0.0434(2) 0.0303(9) Uani 1 1 d . . . . .
C73 C 0.8700(3) 0.1397(3) -0.0508(2) 0.0369(10) Uani 1 1 d . . . . .
H73 H 0.915862 0.166799 -0.016733 0.044 Uiso 1 1 calc R U . . .
C74 C 0.8962(4) 0.0998(3) -0.1061(3) 0.0412(11) Uani 1 1 d . . . . .
H74 H 0.958902 0.097935 -0.109365 0.049 Uiso 1 1 calc R U . . .
C75 C 0.8295(4) 0.0629(3) -0.1561(2) 0.0369(10) Uani 1 1 d . . . . .
H75 H 0.847543 0.036847 -0.194706 0.044 Uiso 1 1 calc R U . . .
C76 C 0.7368(3) 0.0617(3) -0.1531(2) 0.0312(9) Uani 1 1 d . . . . .
C77 C 0.7559(3) 0.1868(3) 0.0199(2) 0.0315(9) Uani 1 1 d . . . . .
C78 C 0.6905(4) 0.2387(3) 0.0032(2) 0.0351(10) Uani 1 1 d . . . . .
H78A H 0.717928 0.268145 -0.023348 0.053 Uiso 1 1 calc R U . . .
H78B H 0.678856 0.268901 0.043919 0.053 Uiso 1 1 calc R U . . .
H78C H 0.632781 0.212125 -0.021520 0.053 Uiso 1 1 calc R U . . .
C79 C 0.7166(4) 0.1389(3) 0.0619(2) 0.0369(10) Uani 1 1 d . . . . .
H79A H 0.659092 0.111446 0.037869 0.055 Uiso 1 1 calc R U . . .
H79B H 0.705500 0.168223 0.103219 0.055 Uiso 1 1 calc R U . . .
H79C H 0.760286 0.106618 0.071398 0.055 Uiso 1 1 calc R U . . .
C80 C 0.8414(4) 0.2325(3) 0.0632(3) 0.0454(12) Uani 1 1 d . . . . .
H80A H 0.885590 0.201772 0.075589 0.068 Uiso 1 1 calc R U . . .
H80B H 0.823986 0.260581 0.102894 0.068 Uiso 1 1 calc R U . . .
H80C H 0.869026 0.264286 0.038653 0.068 Uiso 1 1 calc R U . . .
C81 C 0.6674(4) 0.0203(3) -0.2124(2) 0.0362(10) Uani 1 1 d . . . . .
C82 C 0.7133(4) -0.0096(4) -0.2712(3) 0.0498(14) Uani 1 1 d . . . . .
H82A H 0.748556 0.029193 -0.283807 0.075 Uiso 1 1 calc R U . . .
H82B H 0.666572 -0.034356 -0.308260 0.075 Uiso 1 1 calc R U . . .
H82C H 0.754243 -0.042798 -0.259306 0.075 Uiso 1 1 calc R U . . .
C83 C 0.6166(5) -0.0436(3) -0.1943(3) 0.0524(15) Uani 1 1 d . . . . .
H83A H 0.660313 -0.074991 -0.182542 0.079 Uiso 1 1 calc R U . . .
H83B H 0.571469 -0.069519 -0.231876 0.079 Uiso 1 1 calc R U . . .
H83C H 0.585469 -0.027204 -0.156811 0.079 Uiso 1 1 calc R U . . .
C84 C 0.6017(5) 0.0689(4) -0.2359(3) 0.0562(16) Uani 1 1 d . . . . .
H84A H 0.570911 0.089955 -0.199691 0.084 Uiso 1 1 calc R U . . .
H84B H 0.556097 0.041218 -0.272404 0.084 Uiso 1 1 calc R U . . .
H84C H 0.636081 0.106461 -0.250690 0.084 Uiso 1 1 calc R U . . .
O9 O 1.0206(6) 0.8714(6) 0.3082(5) 0.083(2) Uani 0.681(7) 1 d D U P A 1
O10 O 1.1728(7) 0.7630(6) 0.2685(5) 0.074(3) Uani 0.681(7) 1 d D U P A 1
O11 O 1.1772(6) 0.8448(5) 0.4128(4) 0.064(2) Uani 0.681(7) 1 d D U P A 1
O12 O 1.0118(6) 0.7195(6) 0.3378(5) 0.068(3) Uani 0.681(7) 1 d D U P A 1
O13 O 1.0374(16) 0.8618(11) 0.2767(10) 0.098(5) Uani 0.319(7) 1 d D U P A 2
O14 O 1.1474(16) 0.7497(16) 0.2580(10) 0.086(5) Uani 0.319(7) 1 d D U P A 2
O15 O 1.1835(15) 0.8742(12) 0.3976(9) 0.089(5) Uani 0.319(7) 1 d D U P A 2
O16 O 0.9956(19) 0.7245(16) 0.3210(13) 0.085(5) Uani 0.319(7) 1 d D U P A 2
C85 C 0.9705(9) 0.8717(10) 0.2422(7) 0.088(3) Uani 0.681(7) 1 d D U P A 1
H85A H 0.996487 0.911964 0.225583 0.106 Uiso 0.681(7) 1 calc R U P A 1
H85B H 0.973120 0.827078 0.210252 0.106 Uiso 0.681(7) 1 calc R U P A 1
C86 C 0.8763(9) 0.8788(8) 0.2536(7) 0.079(3) Uani 0.681(7) 1 d D U P A 1
H86A H 0.846212 0.905168 0.223368 0.095 Uiso 0.681(7) 1 calc R U P A 1
H86B H 0.840215 0.831721 0.246975 0.095 Uiso 0.681(7) 1 calc R U P A 1
C87 C 0.8845(10) 0.9175(9) 0.3212(6) 0.089(4) Uani 0.681(7) 1 d D U P A 1
H87A H 0.882669 0.968496 0.323099 0.107 Uiso 0.681(7) 1 calc R U P A 1
H87B H 0.833503 0.899901 0.341719 0.107 Uiso 0.681(7) 1 calc R U P A 1
C88 C 0.9703(9) 0.9069(8) 0.3554(6) 0.083(3) Uani 0.681(7) 1 d D U P A 1
H88A H 1.005093 0.953034 0.379146 0.099 Uiso 0.681(7) 1 calc R U P A 1
H88B H 0.959566 0.878040 0.387757 0.099 Uiso 0.681(7) 1 calc R U P A 1
C89 C 1.1629(9) 0.7748(7) 0.2003(6) 0.075(3) Uani 0.681(7) 1 d D U P A 1
H89A H 1.099644 0.759459 0.177079 0.090 Uiso 0.681(7) 1 calc R U P A 1
H89B H 1.180344 0.825131 0.200384 0.090 Uiso 0.681(7) 1 calc R U P A 1
C90 C 1.2235(11) 0.7324(8) 0.1716(8) 0.091(4) Uani 0.681(7) 1 d D U P A 1
H90A H 1.287062 0.756296 0.184534 0.109 Uiso 0.681(7) 1 calc R U P A 1
H90B H 1.208260 0.721232 0.123130 0.109 Uiso 0.681(7) 1 calc R U P A 1
C91 C 1.2121(14) 0.6673(8) 0.1971(7) 0.097(4) Uani 0.681(7) 1 d D U P A 1
H91A H 1.155551 0.636170 0.174168 0.116 Uiso 0.681(7) 1 calc R U P A 1
H91B H 1.264833 0.640697 0.191892 0.116 Uiso 0.681(7) 1 calc R U P A 1
C92 C 1.2067(10) 0.6935(6) 0.2650(6) 0.066(3) Uani 0.681(7) 1 d D U P A 1
H92A H 1.267530 0.699171 0.292188 0.079 Uiso 0.681(7) 1 calc R U P A 1
H92B H 1.164072 0.660864 0.280569 0.079 Uiso 0.681(7) 1 calc R U P A 1
C93 C 1.2638(10) 0.8797(8) 0.4051(6) 0.073(3) Uani 0.681(7) 1 d D U P A 1
H93A H 1.305625 0.844715 0.392271 0.088 Uiso 0.681(7) 1 calc R U P A 1
H93B H 1.255314 0.907605 0.371062 0.088 Uiso 0.681(7) 1 calc R U P A 1
C94 C 1.2994(13) 0.9252(12) 0.4681(7) 0.109(5) Uani 0.681(7) 1 d D U P A 1
H94A H 1.297141 0.975436 0.466622 0.130 Uiso 0.681(7) 1 calc R U P A 1
H94B H 1.363423 0.918692 0.482060 0.130 Uiso 0.681(7) 1 calc R U P A 1
C95 C 1.2412(12) 0.9046(10) 0.5130(7) 0.099(4) Uani 0.681(7) 1 d D U P A 1
H95A H 1.275090 0.878394 0.541530 0.119 Uiso 0.681(7) 1 calc R U P A 1
H95B H 1.226088 0.947760 0.541499 0.119 Uiso 0.681(7) 1 calc R U P A 1
C96 C 1.1591(12) 0.8618(8) 0.4799(6) 0.083(4) Uani 0.681(7) 1 d D U P A 1
H96A H 1.105870 0.888208 0.483547 0.100 Uiso 0.681(7) 1 calc R U P A 1
H96B H 1.148394 0.818682 0.497111 0.100 Uiso 0.681(7) 1 calc R U P A 1
C97 C 0.9682(8) 0.6769(9) 0.2722(6) 0.068(3) Uani 0.681(7) 1 d D U P A 1
H97A H 0.969392 0.706165 0.239190 0.081 Uiso 0.681(7) 1 calc R U P A 1
H97B H 1.001673 0.636217 0.258825 0.081 Uiso 0.681(7) 1 calc R U P A 1
C98 C 0.8750(9) 0.6520(8) 0.2762(6) 0.072(3) Uani 0.681(7) 1 d D U P A 1
H98A H 0.867981 0.600700 0.275053 0.087 Uiso 0.681(7) 1 calc R U P A 1
H98B H 0.833032 0.660228 0.238940 0.087 Uiso 0.681(7) 1 calc R U P A 1
C99 C 0.8546(16) 0.6922(11) 0.3389(8) 0.073(4) Uani 0.681(7) 1 d D U P A 1
H99A H 0.830388 0.736458 0.333713 0.087 Uiso 0.681(7) 1 calc R U P A 1
H99B H 0.810423 0.663604 0.357340 0.087 Uiso 0.681(7) 1 calc R U P A 1
C100 C 0.9440(13) 0.7066(12) 0.3797(10) 0.072(4) Uani 0.681(7) 1 d D U P A 1
H10D H 0.956305 0.665762 0.398979 0.087 Uiso 0.681(7) 1 calc R U P A 1
H10E H 0.946477 0.748678 0.415908 0.087 Uiso 0.681(7) 1 calc R U P A 1
C101 C 1.0148(17) 0.9322(13) 0.3033(16) 0.087(5) Uani 0.319(7) 1 d D U P A 2
H10F H 1.037036 0.947623 0.351046 0.104 Uiso 0.319(7) 1 calc R U P A 2
H10G H 1.040671 0.967535 0.280800 0.104 Uiso 0.319(7) 1 calc R U P A 2
C102 C 0.9162(18) 0.9214(19) 0.2895(15) 0.090(5) Uani 0.319(7) 1 d D U P A 2
H10H H 0.890890 0.966857 0.292702 0.108 Uiso 0.319(7) 1 calc R U P A 2
H10I H 0.889713 0.895050 0.319501 0.108 Uiso 0.319(7) 1 calc R U P A 2
C103 C 0.900(2) 0.8797(17) 0.2222(15) 0.089(6) Uani 0.319(7) 1 d D U P A 2
H10J H 0.837921 0.853727 0.210876 0.107 Uiso 0.319(7) 1 calc R U P A 2
H10K H 0.908698 0.910491 0.191019 0.107 Uiso 0.319(7) 1 calc R U P A 2
C104 C 0.9675(17) 0.8311(14) 0.2202(12) 0.070(5) Uani 0.319(7) 1 d D U P A 2
H10L H 0.993709 0.826241 0.178925 0.084 Uiso 0.319(7) 1 calc R U P A 2
H10M H 0.939846 0.783804 0.223240 0.084 Uiso 0.319(7) 1 calc R U P A 2
C105 C 1.2788(17) 0.895(2) 0.4280(14) 0.089(5) Uani 0.319(7) 1 d D U P A 2
H10N H 1.310241 0.852418 0.426183 0.107 Uiso 0.319(7) 1 calc R U P A 2
H10O H 1.309713 0.925879 0.403484 0.107 Uiso 0.319(7) 1 calc R U P A 2
C106 C 1.285(2) 0.933(2) 0.4959(15) 0.090(6) Uani 0.319(7) 1 d D U P A 2
H10P H 1.314249 0.981698 0.502085 0.108 Uiso 0.319(7) 1 calc R U P A 2
H10Q H 1.321468 0.908807 0.525259 0.108 Uiso 0.319(7) 1 calc R U P A 2
C107 C 1.191(2) 0.9327(18) 0.5121(13) 0.086(5) Uani 0.319(7) 1 d D U P A 2
H10R H 1.186131 0.921584 0.555375 0.103 Uiso 0.319(7) 1 calc R U P A 2
H10S H 1.166451 0.977760 0.510006 0.103 Uiso 0.319(7) 1 calc R U P A 2
C108 C 1.148(2) 0.8753(18) 0.4581(12) 0.083(6) Uani 0.319(7) 1 d D U P A 2
H10T H 1.155974 0.829991 0.470947 0.100 Uiso 0.319(7) 1 calc R U P A 2
H10U H 1.081929 0.878344 0.450226 0.100 Uiso 0.319(7) 1 calc R U P A 2
C109 C 1.0977(16) 0.7049(13) 0.1954(10) 0.073(4) Uani 0.319(7) 1 d D U P A 2
H10V H 1.076660 0.656398 0.199315 0.087 Uiso 0.319(7) 1 calc R U P A 2
H10W H 1.045827 0.726312 0.176812 0.087 Uiso 0.319(7) 1 calc R U P A 2
C110 C 1.1734(19) 0.707(2) 0.1596(15) 0.092(5) Uani 0.319(7) 1 d D U P A 2
H11A H 1.183829 0.753449 0.147311 0.111 Uiso 0.319(7) 1 calc R U P A 2
H11B H 1.162900 0.668965 0.119432 0.111 Uiso 0.319(7) 1 calc R U P A 2
C111 C 1.258(2) 0.697(2) 0.2109(14) 0.090(5) Uani 0.319(7) 1 d D U P A 2
H11C H 1.268839 0.646735 0.202802 0.108 Uiso 0.319(7) 1 calc R U P A 2
H11D H 1.314038 0.726681 0.207897 0.108 Uiso 0.319(7) 1 calc R U P A 2
C112 C 1.230(2) 0.718(2) 0.2731(16) 0.088(6) Uani 0.319(7) 1 d D U P A 2
H11E H 1.276933 0.753281 0.303741 0.105 Uiso 0.319(7) 1 calc R U P A 2
H11F H 1.216458 0.677261 0.292778 0.105 Uiso 0.319(7) 1 calc R U P A 2
C113 C 0.9428(18) 0.687(2) 0.2578(12) 0.072(5) Uani 0.319(7) 1 d D U P A 2
H11G H 0.951713 0.712516 0.222572 0.087 Uiso 0.319(7) 1 calc R U P A 2
H11H H 0.956604 0.638018 0.244483 0.087 Uiso 0.319(7) 1 calc R U P A 2
C114 C 0.8539(18) 0.690(2) 0.2754(13) 0.081(5) Uani 0.319(7) 1 d D U P A 2
H11I H 0.817133 0.642543 0.258316 0.097 Uiso 0.319(7) 1 calc R U P A 2
H11J H 0.823210 0.724236 0.255124 0.097 Uiso 0.319(7) 1 calc R U P A 2
C115 C 0.859(3) 0.710(2) 0.3470(14) 0.058(5) Uani 0.319(7) 1 d D U P A 2
H11K H 0.830174 0.753208 0.358886 0.069 Uiso 0.319(7) 1 calc R U P A 2
H11L H 0.825099 0.671591 0.362154 0.069 Uiso 0.319(7) 1 calc R U P A 2
C116 C 0.953(3) 0.722(3) 0.3795(18) 0.066(5) Uani 0.319(7) 1 d D U P A 2
H11M H 0.969775 0.682738 0.399675 0.080 Uiso 0.319(7) 1 calc R U P A 2
H11N H 0.966878 0.767378 0.412726 0.080 Uiso 0.319(7) 1 calc R U P A 2
Li1 Li 1.0951(7) 0.8018(6) 0.3315(5) 0.084(3) Uani 1 1 d D U . . .
O17 O 0.0836(11) 0.3054(10) -0.1016(7) 0.094(4) Uani 0.68(2) 1 d D U P B 1
C117 C 0.1718(10) 0.3399(10) -0.0708(8) 0.083(4) Uani 0.68(2) 1 d D U P B 1
H11O H 0.180644 0.388403 -0.078376 0.099 Uiso 0.68(2) 1 calc R U P B 1
H11P H 0.219351 0.313513 -0.089348 0.099 Uiso 0.68(2) 1 calc R U P B 1
C118 C 0.1792(13) 0.3428(11) 0.0008(8) 0.084(4) Uani 0.68(2) 1 d D U P B 1
H11Q H 0.185765 0.392297 0.026232 0.101 Uiso 0.68(2) 1 calc R U P B 1
H11R H 0.232337 0.320522 0.016143 0.101 Uiso 0.68(2) 1 calc R U P B 1
C119 C 0.0920(11) 0.3024(10) 0.0084(8) 0.078(3) Uani 0.68(2) 1 d D U P B 1
H11S H 0.072962 0.321412 0.051231 0.094 Uiso 0.68(2) 1 calc R U P B 1
H11T H 0.097243 0.251428 0.003961 0.094 Uiso 0.68(2) 1 calc R U P B 1
C120 C 0.0275(10) 0.3149(12) -0.0476(7) 0.089(4) Uani 0.68(2) 1 d D U P B 1
H12D H -0.028298 0.279974 -0.058383 0.106 Uiso 0.68(2) 1 calc R U P B 1
H12E H 0.010026 0.363259 -0.037824 0.106 Uiso 0.68(2) 1 calc R U P B 1
O18 O 0.069(2) 0.3253(19) -0.0951(18) 0.083(5) Uani 0.32(2) 1 d D U P B 2
C121 C 0.166(2) 0.321(2) -0.0931(19) 0.091(6) Uani 0.32(2) 1 d D U P B 2
H12F H 0.195131 0.354769 -0.115684 0.109 Uiso 0.32(2) 1 calc R U P B 2
H12G H 0.177818 0.272450 -0.112428 0.109 Uiso 0.32(2) 1 calc R U P B 2
C122 C 0.196(2) 0.341(2) -0.0207(18) 0.078(5) Uani 0.32(2) 1 d D U P B 2
H12H H 0.240672 0.310031 -0.007353 0.093 Uiso 0.32(2) 1 calc R U P B 2
H12I H 0.225707 0.390642 -0.007064 0.093 Uiso 0.32(2) 1 calc R U P B 2
C123 C 0.113(2) 0.332(2) 0.0101(16) 0.091(6) Uani 0.32(2) 1 d D U P B 2
H12J H 0.090842 0.377770 0.025570 0.109 Uiso 0.32(2) 1 calc R U P B 2
H12K H 0.123839 0.308561 0.047336 0.109 Uiso 0.32(2) 1 calc R U P B 2
C124 C 0.047(3) 0.285(2) -0.0460(15) 0.087(5) Uani 0.32(2) 1 d D U P B 2
H12L H 0.061022 0.235979 -0.056644 0.105 Uiso 0.32(2) 1 calc R U P B 2
H12M H -0.017630 0.285445 -0.038721 0.105 Uiso 0.32(2) 1 calc R U P B 2
O19 O 0.0636(15) 0.1349(14) 0.4838(10) 0.113(5) Uani 0.47(2) 1 d D U P C 1
C125 C 0.135(2) 0.088(2) 0.4747(15) 0.108(6) Uani 0.47(2) 1 d D U P C 1
H12N H 0.112338 0.040551 0.479458 0.130 Uiso 0.47(2) 1 calc R U P C 1
H12O H 0.189413 0.107439 0.508282 0.130 Uiso 0.47(2) 1 calc R U P C 1
C126 C 0.159(2) 0.085(2) 0.4085(14) 0.099(6) Uani 0.47(2) 1 d D U P C 1
H12P H 0.155032 0.034801 0.384176 0.118 Uiso 0.47(2) 1 calc R U P C 1
H12Q H 0.221266 0.108659 0.410882 0.118 Uiso 0.47(2) 1 calc R U P C 1
C127 C 0.089(3) 0.122(3) 0.376(2) 0.094(6) Uani 0.47(2) 1 d D U P C 1
H12R H 0.118864 0.166945 0.369767 0.113 Uiso 0.47(2) 1 calc R U P C 1
H12S H 0.061177 0.092101 0.332876 0.113 Uiso 0.47(2) 1 calc R U P C 1
C128 C 0.018(3) 0.136(2) 0.4184(13) 0.108(6) Uani 0.47(2) 1 d D U P C 1
H12T H -0.002419 0.182503 0.417519 0.130 Uiso 0.47(2) 1 calc R U P C 1
H12U H -0.035395 0.098751 0.404045 0.130 Uiso 0.47(2) 1 calc R U P C 1
O20 O 0.0494(13) 0.0873(13) 0.4685(9) 0.115(5) Uani 0.53(2) 1 d D U P C 2
C129 C 0.033(3) 0.119(2) 0.4116(13) 0.110(6) Uani 0.53(2) 1 d D U P C 2
H12V H 0.023287 0.169580 0.426364 0.132 Uiso 0.53(2) 1 calc R U P C 2
H12W H -0.022953 0.094032 0.381612 0.132 Uiso 0.53(2) 1 calc R U P C 2
C130 C 0.113(2) 0.115(3) 0.3774(19) 0.096(5) Uani 0.53(2) 1 d D U P C 2
H13U H 0.132113 0.160337 0.366153 0.115 Uiso 0.53(2) 1 calc R U P C 2
H13V H 0.099731 0.077026 0.336704 0.115 Uiso 0.53(2) 1 calc R U P C 2
C131 C 0.184(2) 0.0979(17) 0.4265(12) 0.092(5) Uani 0.53(2) 1 d D U P C 2
H13W H 0.197655 0.048973 0.411360 0.111 Uiso 0.53(2) 1 calc R U P C 2
H13X H 0.240993 0.130773 0.432172 0.111 Uiso 0.53(2) 1 calc R U P C 2
C132 C 0.1482(16) 0.1051(18) 0.4888(13) 0.102(5) Uani 0.53(2) 1 d D U P C 2
H13Y H 0.172689 0.072141 0.514423 0.122 Uiso 0.53(2) 1 calc R U P C 2
H H 0.163794 0.154098 0.515598 0.122 Uiso 0.53(2) 1 calc R U P C 2
C133 C 0.6878(8) 0.4343(6) -0.0466(6) 0.104(3) Uani 1 1 d . . . . .
H13D H 0.711804 0.391716 -0.067604 0.155 Uiso 1 1 calc R U . . .
H13E H 0.712215 0.474753 -0.062794 0.155 Uiso 1 1 calc R U . . .
H13F H 0.621027 0.427232 -0.057067 0.155 Uiso 1 1 calc R U . . .
C134 C 0.7161(7) 0.4485(6) 0.0272(6) 0.098(3) Uani 1 1 d . . . . .
H13G H 0.683165 0.412573 0.045667 0.117 Uiso 1 1 calc R U . . .
H13H H 0.703320 0.495978 0.048658 0.117 Uiso 1 1 calc R U . . .
C135 C 0.8197(8) 0.4441(7) 0.0368(5) 0.095(3) Uani 1 1 d . . . . .
H13I H 0.831135 0.397096 0.013002 0.114 Uiso 1 1 calc R U . . .
H13J H 0.851257 0.480522 0.018191 0.114 Uiso 1 1 calc R U . . .
C136 C 0.8565(9) 0.4549(7) 0.1070(6) 0.108(4) Uani 1 1 d . . . . .
H13K H 0.823210 0.418007 0.124104 0.129 Uiso 1 1 calc R U . . .
H13L H 0.841102 0.501028 0.129637 0.129 Uiso 1 1 calc R U . . .
C137 C 0.9573(9) 0.4541(7) 0.1274(7) 0.125(5) Uani 1 1 d . . . . .
H13M H 0.974116 0.407778 0.106562 0.150 Uiso 1 1 calc R U . . .
H13N H 0.969958 0.459460 0.175631 0.150 Uiso 1 1 calc R U . . .
C138 C 1.0169(8) 0.5138(8) 0.1081(6) 0.119(5) Uani 1 1 d . . . . .
H13O H 0.990184 0.519826 0.064952 0.179 Uiso 1 1 calc R U . . .
H13P H 1.078712 0.501210 0.106336 0.179 Uiso 1 1 calc R U . . .
H13Q H 1.019605 0.558106 0.140858 0.179 Uiso 1 1 calc R U . . .
C139 C -0.1589(8) 0.2902(5) 0.2989(5) 0.091(3) Uani 1 1 d . . . . .
H13R H -0.202161 0.254332 0.266835 0.136 Uiso 1 1 calc R U . . .
H13S H -0.190863 0.329400 0.317524 0.136 Uiso 1 1 calc R U . . .
H13T H -0.132415 0.269102 0.334157 0.136 Uiso 1 1 calc R U . . .
C140 C -0.0832(6) 0.3178(4) 0.2652(3) 0.0636(18) Uani 1 1 d . . . . .
H14D H -0.043942 0.357495 0.296966 0.076 Uiso 1 1 calc R U . . .
H14E H -0.111308 0.336971 0.228515 0.076 Uiso 1 1 calc R U . . .
C141 C -0.0231(6) 0.2633(3) 0.2382(3) 0.0573(16) Uani 1 1 d . . . . .
H14F H 0.005308 0.244213 0.274897 0.069 Uiso 1 1 calc R U . . .
H14G H -0.062261 0.223502 0.206499 0.069 Uiso 1 1 calc R U . . .
C142 C 0.0517(7) 0.2912(5) 0.2047(4) 0.074(2) Uani 1 1 d . . . . .
H14H H 0.095618 0.326587 0.237749 0.089 Uiso 1 1 calc R U . . .
H14I H 0.024357 0.315731 0.171731 0.089 Uiso 1 1 calc R U . . .
C143 C 0.1031(7) 0.2343(5) 0.1707(4) 0.079(2) Uani 1 1 d . . . . .
H14J H 0.058649 0.196385 0.140928 0.094 Uiso 1 1 calc R U . . .
H14K H 0.142856 0.255113 0.143636 0.094 Uiso 1 1 calc R U . . .
C144 C 0.1602(7) 0.2028(6) 0.2178(6) 0.092(3) Uani 1 1 d . . . . .
H14L H 0.191302 0.166363 0.193289 0.137 Uiso 1 1 calc R U . . .
H14M H 0.121139 0.181442 0.244297 0.137 Uiso 1 1 calc R U . . .
H14N H 0.205620 0.239825 0.246568 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.15427(12) . ?
U1 O2 2.246(3) . ?
U1 O3 2.208(3) . ?
U1 O4 2.220(3) . ?
O2 C1 1.344(6) . ?
O3 C15 1.336(5) . ?
O4 C29 1.355(5) . ?
C1 C2 1.430(7) . ?
C1 C6 1.420(6) . ?
C2 C3 1.393(7) . ?
C2 C7 1.533(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(7) . ?
C6 C11 1.550(7) . ?
C7 C8 1.521(8) . ?
C7 C9 1.555(7) . ?
C7 C10 1.545(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.529(7) . ?
C11 C13 1.535(6) . ?
C11 C14 1.540(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.411(6) . ?
C15 C20 1.425(6) . ?
C16 C17 1.409(6) . ?
C16 C21 1.536(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 C25 1.543(6) . ?
C21 C22 1.549(6) . ?
C21 C23 1.548(7) . ?
C21 C24 1.548(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.544(7) . ?
C25 C27 1.528(7) . ?
C25 C28 1.541(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.427(6) . ?
C29 C34 1.420(6) . ?
C30 C31 1.388(7) . ?
C30 C35 1.531(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(7) . ?
C34 C39 1.533(7) . ?
C35 C36 1.545(7) . ?
C35 C37 1.537(7) . ?
C35 C38 1.536(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.542(7) . ?
C39 C41 1.522(7) . ?
C39 C42 1.540(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
U2 O5 2.15074(12) . ?
U2 O6 2.227(3) . ?
U2 O7 2.184(3) . ?
U2 O8 2.243(3) . ?
O6 C43 1.346(6) . ?
O7 C57 1.348(5) . ?
O8 C71 1.345(6) . ?
C43 C44 1.431(7) . ?
C43 C48 1.415(6) . ?
C44 C45 1.395(8) . ?
C44 C49 1.534(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.358(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(8) . ?
C48 C53 1.546(7) . ?
C49 C50 1.534(7) . ?
C49 C51 1.531(7) . ?
C49 C52 1.537(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.540(7) . ?
C53 C55 1.538(7) . ?
C53 C56 1.533(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.419(6) . ?
C57 C62 1.419(6) . ?
C58 C59 1.400(7) . ?
C58 C63 1.555(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(7) . ?
C62 C67 1.538(6) . ?
C63 C64 1.537(7) . ?
C63 C65 1.533(8) . ?
C63 C66 1.547(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.542(6) . ?
C67 C69 1.542(7) . ?
C67 C70 1.540(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.429(7) . ?
C71 C76 1.436(6) . ?
C72 C73 1.394(7) . ?
C72 C77 1.537(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.372(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(7) . ?
C76 C81 1.536(7) . ?
C77 C78 1.534(7) . ?
C77 C79 1.541(6) . ?
C77 C80 1.543(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.533(7) . ?
C81 C83 1.536(8) . ?
C81 C84 1.536(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O9 C85 1.492(12) . ?
O9 C88 1.428(11) . ?
O9 Li1 1.938(12) . ?
O10 C89 1.495(12) . ?
O10 C92 1.483(11) . ?
O10 Li1 1.958(12) . ?
O11 C93 1.444(12) . ?
O11 C96 1.451(12) . ?
O11 Li1 1.945(11) . ?
O12 C97 1.483(11) . ?
O12 C100 1.465(12) . ?
O12 Li1 1.967(13) . ?
O13 C101 1.459(15) . ?
O13 C104 1.454(15) . ?
O13 Li1 1.989(15) . ?
O14 C109 1.478(15) . ?
O14 C112 1.451(16) . ?
O14 Li1 1.964(15) . ?
O15 C105 1.460(16) . ?
O15 C108 1.439(15) . ?
O15 Li1 1.998(15) . ?
O16 C113 1.461(13) . ?
O16 C116 1.465(16) . ?
O16 Li1 1.963(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.471(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.449(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.439(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.395(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.481(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.432(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.436(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.454(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.418(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.444(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.474(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.455(13) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.446(16) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C102 C103 1.457(16) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 C104 1.444(16) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 C106 1.452(15) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C106 C107 1.483(13) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C107 C108 1.445(16) . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 H10W 0.9900 . ?
C109 C110 1.439(16) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.61(2) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.422(16) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.424(16) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.468(16) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.449(15) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
O17 C117 1.423(15) . ?
O17 C120 1.491(15) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.490(14) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 C119 1.496(14) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C119 C120 1.500(14) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
O18 C121 1.450(19) . ?
O18 C124 1.475(19) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C121 C122 1.492(17) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C122 C123 1.489(18) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 C124 1.505(18) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
O19 C125 1.470(19) . ?
O19 C128 1.459(18) . ?
C125 H12N 0.9900 . ?
C125 H12O 0.9900 . ?
C125 C126 1.475(16) . ?
C126 H12P 0.9900 . ?
C126 H12Q 0.9900 . ?
C126 C127 1.494(17) . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 C128 1.480(16) . ?
C128 H12T 0.9900 . ?
C128 H12U 0.9900 . ?
O20 C129 1.471(18) . ?
O20 C132 1.464(18) . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C129 C130 1.477(16) . ?
C130 H13U 0.9900 . ?
C130 H13V 0.9900 . ?
C130 C131 1.495(16) . ?
C131 H13W 0.9900 . ?
C131 H13X 0.9900 . ?
C131 C132 1.467(16) . ?
C132 H13Y 0.9900 . ?
C132 H 0.9900 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 C134 1.516(15) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C134 C135 1.545(14) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C135 C136 1.472(15) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C136 C137 1.510(17) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C137 C138 1.549(17) . ?
C138 H13O 0.9800 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C139 H13R 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 C140 1.523(12) . ?
C140 H14D 0.9900 . ?
C140 H14E 0.9900 . ?
C140 C141 1.526(10) . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
C141 C142 1.512(11) . ?
C142 H14H 0.9900 . ?
C142 H14I 0.9900 . ?
C142 C143 1.520(12) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C143 C144 1.491(13) . ?
C144 H14L 0.9800 . ?
C144 H14M 0.9800 . ?
C144 H14N 0.9800 . ?

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 O2 101.03(8) . . ?
O1 U1 O3 135.66(7) . . ?
O1 U1 O4 98.57(8) . . ?
O3 U1 O2 98.32(12) . . ?
O3 U1 O4 93.16(12) . . ?
O4 U1 O2 137.63(12) . . ?
U1 O1 U1 180.0 . 2_666 ?
C1 O2 U1 169.2(3) . . ?
C15 O3 U1 166.7(3) . . ?
C29 O4 U1 169.4(3) . . ?
O2 C1 C2 119.8(4) . . ?
O2 C1 C6 121.2(4) . . ?
C6 C1 C2 119.0(4) . . ?
C1 C2 C7 122.9(4) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C7 118.1(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(5) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C11 122.4(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C11 118.9(4) . . ?
C2 C7 C9 112.7(4) . . ?
C2 C7 C10 108.0(4) . . ?
C8 C7 C2 112.0(5) . . ?
C8 C7 C9 106.8(4) . . ?
C8 C7 C10 111.7(5) . . ?
C10 C7 C9 105.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 109.7(4) . . ?
C12 C11 C13 113.4(4) . . ?
C12 C11 C14 106.5(4) . . ?
C13 C11 C6 109.4(4) . . ?
C13 C11 C14 105.7(4) . . ?
C14 C11 C6 112.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 120.4(4) . . ?
O3 C15 C20 119.7(4) . . ?
C16 C15 C20 119.9(4) . . ?
C15 C16 C21 127.9(4) . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 C21 113.8(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C25 120.8(4) . . ?
C19 C20 C15 119.3(4) . . ?
C19 C20 C25 119.9(4) . . ?
C16 C21 C22 115.4(4) . . ?
C16 C21 C23 110.6(4) . . ?
C16 C21 C24 108.6(4) . . ?
C23 C21 C22 106.3(4) . . ?
C23 C21 C24 109.4(4) . . ?
C24 C21 C22 106.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 111.0(4) . . ?
C27 C25 C20 111.0(4) . . ?
C27 C25 C26 111.2(4) . . ?
C27 C25 C28 106.5(5) . . ?
C28 C25 C20 111.6(4) . . ?
C28 C25 C26 105.4(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C30 120.0(4) . . ?
O4 C29 C34 120.4(4) . . ?
C34 C29 C30 119.6(4) . . ?
C29 C30 C35 122.8(4) . . ?
C31 C30 C29 117.9(4) . . ?
C31 C30 C35 119.3(4) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(5) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 C39 121.5(4) . . ?
C33 C34 C29 118.6(4) . . ?
C33 C34 C39 119.9(4) . . ?
C30 C35 C36 109.9(4) . . ?
C30 C35 C37 110.2(4) . . ?
C30 C35 C38 113.0(4) . . ?
C37 C35 C36 110.9(4) . . ?
C38 C35 C36 106.1(4) . . ?
C38 C35 C37 106.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C40 112.3(4) . . ?
C34 C39 C42 110.7(4) . . ?
C41 C39 C34 109.3(4) . . ?
C41 C39 C40 106.6(5) . . ?
C41 C39 C42 111.8(5) . . ?
C42 C39 C40 106.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 U2 O6 98.99(8) . . ?
O5 U2 O7 134.18(7) . . ?
O5 U2 O8 101.62(8) . . ?
O6 U2 O8 137.77(11) . . ?
O7 U2 O6 94.33(12) . . ?
O7 U2 O8 97.04(12) . . ?
U2 O5 U2 180.0 2_655 . ?
C43 O6 U2 172.4(3) . . ?
C57 O7 U2 169.5(3) . . ?
C71 O8 U2 169.3(3) . . ?
O6 C43 C44 119.3(4) . . ?
O6 C43 C48 120.9(4) . . ?
C48 C43 C44 119.7(5) . . ?
C43 C44 C49 122.0(5) . . ?
C45 C44 C43 117.7(5) . . ?
C45 C44 C49 120.2(5) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.3(5) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.9(5) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C53 122.7(4) . . ?
C47 C48 C43 118.8(5) . . ?
C47 C48 C53 118.4(4) . . ?
C44 C49 C50 108.5(4) . . ?
C44 C49 C52 110.9(5) . . ?
C50 C49 C52 112.0(5) . . ?
C51 C49 C44 113.1(5) . . ?
C51 C49 C50 105.9(5) . . ?
C51 C49 C52 106.5(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C48 112.9(4) . . ?
C55 C53 C48 108.2(4) . . ?
C55 C53 C54 107.0(4) . . ?
C56 C53 C48 110.8(4) . . ?
C56 C53 C54 105.8(4) . . ?
C56 C53 C55 112.2(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C58 118.8(4) . . ?
O7 C57 C62 120.9(4) . . ?
C62 C57 C58 120.2(4) . . ?
C57 C58 C63 121.5(4) . . ?
C59 C58 C57 119.1(4) . . ?
C59 C58 C63 119.4(4) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.7(5) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(5) . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C67 127.1(4) . . ?
C61 C62 C57 117.9(4) . . ?
C61 C62 C67 115.0(4) . . ?
C64 C63 C58 110.5(4) . . ?
C64 C63 C66 106.7(4) . . ?
C65 C63 C58 111.4(4) . . ?
C65 C63 C64 110.1(5) . . ?
C65 C63 C66 106.5(5) . . ?
C66 C63 C58 111.3(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 C68 116.2(4) . . ?
C62 C67 C69 109.5(4) . . ?
C62 C67 C70 109.8(4) . . ?
C68 C67 C69 106.2(4) . . ?
C70 C67 C68 105.5(4) . . ?
C70 C67 C69 109.2(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C71 C72 121.4(4) . . ?
O8 C71 C76 119.9(4) . . ?
C72 C71 C76 118.7(4) . . ?
C71 C72 C77 122.5(4) . . ?
C73 C72 C71 118.8(4) . . ?
C73 C72 C77 118.6(4) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(5) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.5(5) . . ?
C75 C74 H74 120.7 . . ?
C74 C75 H75 118.4 . . ?
C74 C75 C76 123.2(5) . . ?
C76 C75 H75 118.4 . . ?
C71 C76 C81 122.4(4) . . ?
C75 C76 C71 118.3(5) . . ?
C75 C76 C81 119.3(4) . . ?
C72 C77 C79 110.2(4) . . ?
C72 C77 C80 112.1(4) . . ?
C78 C77 C72 110.1(4) . . ?
C78 C77 C79 112.0(4) . . ?
C78 C77 C80 106.1(4) . . ?
C79 C77 C80 106.2(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 C83 109.6(4) . . ?
C76 C81 C84 110.5(5) . . ?
C82 C81 C76 112.2(5) . . ?
C82 C81 C83 106.3(5) . . ?
C82 C81 C84 106.2(5) . . ?
C84 C81 C83 112.0(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O9 Li1 127.7(10) . . ?
C88 O9 C85 106.6(9) . . ?
C88 O9 Li1 119.1(8) . . ?
C89 O10 Li1 122.2(8) . . ?
C92 O10 C89 106.3(8) . . ?
C92 O10 Li1 123.7(9) . . ?
C93 O11 C96 112.9(10) . . ?
C93 O11 Li1 115.3(8) . . ?
C96 O11 Li1 130.2(9) . . ?
C97 O12 Li1 112.1(9) . . ?
C100 O12 C97 102.8(12) . . ?
C100 O12 Li1 135.3(12) . . ?
C101 O13 Li1 123.7(18) . . ?
C104 O13 C101 105.9(19) . . ?
C104 O13 Li1 121.1(16) . . ?
C109 O14 Li1 127.5(18) . . ?
C112 O14 C109 106(2) . . ?
C112 O14 Li1 118.0(18) . . ?
C105 O15 Li1 146(2) . . ?
C108 O15 C105 96(2) . . ?
C108 O15 Li1 103.6(16) . . ?
C113 O16 C116 117(2) . . ?
C113 O16 Li1 124(2) . . ?
C116 O16 Li1 116(2) . . ?
O9 C85 H85A 110.9 . . ?
O9 C85 H85B 110.9 . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 O9 104.0(10) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
C87 C86 C85 105.2(12) . . ?
C87 C86 H86A 110.7 . . ?
C87 C86 H86B 110.7 . . ?
C86 C87 H87A 110.2 . . ?
C86 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
C88 C87 C86 107.6(11) . . ?
C88 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
O9 C88 C87 108.3(10) . . ?
O9 C88 H88A 110.0 . . ?
O9 C88 H88B 110.0 . . ?
C87 C88 H88A 110.0 . . ?
C87 C88 H88B 110.0 . . ?
H88A C88 H88B 108.4 . . ?
O10 C89 H89A 111.3 . . ?
O10 C89 H89B 111.3 . . ?
H89A C89 H89B 109.2 . . ?
C90 C89 O10 102.5(9) . . ?
C90 C89 H89A 111.3 . . ?
C90 C89 H89B 111.3 . . ?
C89 C90 H90A 110.8 . . ?
C89 C90 H90B 110.8 . . ?
C89 C90 C91 104.7(11) . . ?
H90A C90 H90B 108.9 . . ?
C91 C90 H90A 110.8 . . ?
C91 C90 H90B 110.8 . . ?
C90 C91 H91A 111.1 . . ?
C90 C91 H91B 111.1 . . ?
H91A C91 H91B 109.0 . . ?
C92 C91 C90 103.4(12) . . ?
C92 C91 H91A 111.1 . . ?
C92 C91 H91B 111.1 . . ?
O10 C92 H92A 110.7 . . ?
O10 C92 H92B 110.7 . . ?
C91 C92 O10 105.2(10) . . ?
C91 C92 H92A 110.7 . . ?
C91 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
O11 C93 H93A 110.7 . . ?
O11 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
C94 C93 O11 105.4(11) . . ?
C94 C93 H93A 110.7 . . ?
C94 C93 H93B 110.7 . . ?
C93 C94 H94A 110.6 . . ?
C93 C94 H94B 110.6 . . ?
C93 C94 C95 105.5(13) . . ?
H94A C94 H94B 108.8 . . ?
C95 C94 H94A 110.6 . . ?
C95 C94 H94B 110.6 . . ?
C94 C95 H95A 109.0 . . ?
C94 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 C94 112.7(13) . . ?
C96 C95 H95A 109.0 . . ?
C96 C95 H95B 109.0 . . ?
O11 C96 H96A 111.4 . . ?
O11 C96 H96B 111.4 . . ?
C95 C96 O11 101.7(12) . . ?
C95 C96 H96A 111.4 . . ?
C95 C96 H96B 111.4 . . ?
H96A C96 H96B 109.3 . . ?
O12 C97 H97A 110.0 . . ?
O12 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
C98 C97 O12 108.4(10) . . ?
C98 C97 H97A 110.0 . . ?
C98 C97 H97B 110.0 . . ?
C97 C98 H98A 110.4 . . ?
C97 C98 H98B 110.4 . . ?
C97 C98 C99 106.7(13) . . ?
H98A C98 H98B 108.6 . . ?
C99 C98 H98A 110.4 . . ?
C99 C98 H98B 110.4 . . ?
C98 C99 H99A 111.4 . . ?
C98 C99 H99B 111.4 . . ?
H99A C99 H99B 109.3 . . ?
C100 C99 C98 101.9(16) . . ?
C100 C99 H99A 111.4 . . ?
C100 C99 H99B 111.4 . . ?
O12 C100 H10D 110.2 . . ?
O12 C100 H10E 110.2 . . ?
C99 C100 O12 107.6(15) . . ?
C99 C100 H10D 110.2 . . ?
C99 C100 H10E 110.2 . . ?
H10D C100 H10E 108.5 . . ?
O13 C101 H10F 111.4 . . ?
O13 C101 H10G 111.4 . . ?
H10F C101 H10G 109.2 . . ?
C102 C101 O13 102(2) . . ?
C102 C101 H10F 111.4 . . ?
C102 C101 H10G 111.4 . . ?
C101 C102 H10H 111.5 . . ?
C101 C102 H10I 111.5 . . ?
C101 C102 C103 101(3) . . ?
H10H C102 H10I 109.4 . . ?
C103 C102 H10H 111.5 . . ?
C103 C102 H10I 111.5 . . ?
C102 C103 H10J 110.7 . . ?
C102 C103 H10K 110.7 . . ?
H10J C103 H10K 108.8 . . ?
C104 C103 C102 105(2) . . ?
C104 C103 H10J 110.7 . . ?
C104 C103 H10K 110.7 . . ?
O13 C104 H10L 110.7 . . ?
O13 C104 H10M 110.7 . . ?
C103 C104 O13 105(2) . . ?
C103 C104 H10L 110.7 . . ?
C103 C104 H10M 110.7 . . ?
H10L C104 H10M 108.8 . . ?
O15 C105 H10N 109.6 . . ?
O15 C105 H10O 109.6 . . ?
H10N C105 H10O 108.1 . . ?
C106 C105 O15 110(2) . . ?
C106 C105 H10N 109.6 . . ?
C106 C105 H10O 109.6 . . ?
C105 C106 H10P 110.0 . . ?
C105 C106 H10Q 110.0 . . ?
C105 C106 C107 108(3) . . ?
H10P C106 H10Q 108.4 . . ?
C107 C106 H10P 110.0 . . ?
C107 C106 H10Q 110.0 . . ?
C106 C107 H10R 112.5 . . ?
C106 C107 H10S 112.5 . . ?
H10R C107 H10S 110.0 . . ?
C108 C107 C106 96(3) . . ?
C108 C107 H10R 112.5 . . ?
C108 C107 H10S 112.5 . . ?
O15 C108 C107 115(2) . . ?
O15 C108 H10T 108.6 . . ?
O15 C108 H10U 108.6 . . ?
C107 C108 H10T 108.6 . . ?
C107 C108 H10U 108.6 . . ?
H10T C108 H10U 107.6 . . ?
O14 C109 H10V 112.6 . . ?
O14 C109 H10W 112.6 . . ?
H10V C109 H10W 110.1 . . ?
C110 C109 O14 96(2) . . ?
C110 C109 H10V 112.6 . . ?
C110 C109 H10W 112.6 . . ?
C109 C110 H11A 111.1 . . ?
C109 C110 H11B 111.1 . . ?
C109 C110 C111 103(2) . . ?
H11A C110 H11B 109.1 . . ?
C111 C110 H11A 111.1 . . ?
C111 C110 H11B 111.1 . . ?
C110 C111 H11C 111.0 . . ?
C110 C111 H11D 111.0 . . ?
H11C C111 H11D 109.0 . . ?
C112 C111 C110 104(2) . . ?
C112 C111 H11C 111.0 . . ?
C112 C111 H11D 111.0 . . ?
O14 C112 H11E 111.1 . . ?
O14 C112 H11F 111.1 . . ?
C111 C112 O14 103(2) . . ?
C111 C112 H11E 111.1 . . ?
C111 C112 H11F 111.1 . . ?
H11E C112 H11F 109.0 . . ?
O16 C113 H11G 112.1 . . ?
O16 C113 H11H 112.1 . . ?
H11G C113 H11H 109.8 . . ?
C114 C113 O16 98(2) . . ?
C114 C113 H11G 112.1 . . ?
C114 C113 H11H 112.1 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 C115 111(3) . . ?
H11I C114 H11J 108.1 . . ?
C115 C114 H11I 109.5 . . ?
C115 C114 H11J 109.5 . . ?
C114 C115 H11K 109.4 . . ?
C114 C115 H11L 109.4 . . ?
H11K C115 H11L 108.0 . . ?
C116 C115 C114 111(3) . . ?
C116 C115 H11K 109.4 . . ?
C116 C115 H11L 109.4 . . ?
O16 C116 H11M 112.4 . . ?
O16 C116 H11N 112.4 . . ?
C115 C116 O16 97(3) . . ?
C115 C116 H11M 112.4 . . ?
C115 C116 H11N 112.4 . . ?
H11M C116 H11N 109.9 . . ?
O9 Li1 O10 117.0(7) . . ?
O9 Li1 O11 108.7(6) . . ?
O9 Li1 O12 107.3(7) . . ?
O10 Li1 O12 104.6(7) . . ?
O11 Li1 O10 105.9(6) . . ?
O11 Li1 O12 113.5(7) . . ?
O13 Li1 O15 101.1(11) . . ?
O14 Li1 O13 92.5(12) . . ?
O14 Li1 O15 115.1(11) . . ?
O16 Li1 O13 101.1(13) . . ?
O16 Li1 O14 92.0(14) . . ?
O16 Li1 O15 143.9(12) . . ?
C117 O17 C120 104.1(12) . . ?
O17 C117 H11O 110.1 . . ?
O17 C117 H11P 110.1 . . ?
O17 C117 C118 108.0(12) . . ?
H11O C117 H11P 108.4 . . ?
C118 C117 H11O 110.1 . . ?
C118 C117 H11P 110.1 . . ?
C117 C118 H11Q 110.8 . . ?
C117 C118 H11R 110.8 . . ?
C117 C118 C119 105.0(13) . . ?
H11Q C118 H11R 108.8 . . ?
C119 C118 H11Q 110.8 . . ?
C119 C118 H11R 110.8 . . ?
C118 C119 H11S 111.5 . . ?
C118 C119 H11T 111.5 . . ?
C118 C119 C120 101.3(13) . . ?
H11S C119 H11T 109.3 . . ?
C120 C119 H11S 111.5 . . ?
C120 C119 H11T 111.5 . . ?
O17 C120 C119 101.8(15) . . ?
O17 C120 H12D 111.4 . . ?
O17 C120 H12E 111.4 . . ?
C119 C120 H12D 111.4 . . ?
C119 C120 H12E 111.4 . . ?
H12D C120 H12E 109.3 . . ?
C121 O18 C124 101.7(18) . . ?
O18 C121 H12F 111.8 . . ?
O18 C121 H12G 111.8 . . ?
O18 C121 C122 100(3) . . ?
H12F C121 H12G 109.6 . . ?
C122 C121 H12F 111.8 . . ?
C122 C121 H12G 111.8 . . ?
C121 C122 H12H 110.4 . . ?
C121 C122 H12I 110.4 . . ?
H12H C122 H12I 108.6 . . ?
C123 C122 C121 106(3) . . ?
C123 C122 H12H 110.4 . . ?
C123 C122 H12I 110.4 . . ?
C122 C123 H12J 111.4 . . ?
C122 C123 H12K 111.4 . . ?
C122 C123 C124 102(3) . . ?
H12J C123 H12K 109.2 . . ?
C124 C123 H12J 111.4 . . ?
C124 C123 H12K 111.4 . . ?
O18 C124 C123 95(3) . . ?
O18 C124 H12L 112.7 . . ?
O18 C124 H12M 112.7 . . ?
C123 C124 H12L 112.7 . . ?
C123 C124 H12M 112.7 . . ?
H12L C124 H12M 110.2 . . ?
C128 O19 C125 107(2) . . ?
O19 C125 H12N 110.0 . . ?
O19 C125 H12O 110.0 . . ?
O19 C125 C126 109(3) . . ?
H12N C125 H12O 108.4 . . ?
C126 C125 H12N 110.0 . . ?
C126 C125 H12O 110.0 . . ?
C125 C126 H12P 111.0 . . ?
C125 C126 H12Q 111.0 . . ?
C125 C126 C127 104(3) . . ?
H12P C126 H12Q 109.0 . . ?
C127 C126 H12P 111.0 . . ?
C127 C126 H12Q 111.0 . . ?
C126 C127 H12R 109.8 . . ?
C126 C127 H12S 109.8 . . ?
H12R C127 H12S 108.2 . . ?
C128 C127 C126 109(3) . . ?
C128 C127 H12R 109.8 . . ?
C128 C127 H12S 109.8 . . ?
O19 C128 C127 104(3) . . ?
O19 C128 H12T 111.0 . . ?
O19 C128 H12U 111.0 . . ?
C127 C128 H12T 111.0 . . ?
C127 C128 H12U 111.0 . . ?
H12T C128 H12U 109.0 . . ?
C132 O20 C129 103(3) . . ?
O20 C129 H12V 110.1 . . ?
O20 C129 H12W 110.1 . . ?
O20 C129 C130 108(2) . . ?
H12V C129 H12W 108.4 . . ?
C130 C129 H12V 110.1 . . ?
C130 C129 H12W 110.1 . . ?
C129 C130 H13U 111.1 . . ?
C129 C130 H13V 111.1 . . ?
C129 C130 C131 103(3) . . ?
H13U C130 H13V 109.1 . . ?
C131 C130 H13U 111.1 . . ?
C131 C130 H13V 111.1 . . ?
C130 C131 H13W 110.2 . . ?
C130 C131 H13X 110.2 . . ?
H13W C131 H13X 108.5 . . ?
C132 C131 C130 108(3) . . ?
C132 C131 H13W 110.2 . . ?
C132 C131 H13X 110.2 . . ?
O20 C132 C131 104(2) . . ?
O20 C132 H13Y 111.0 . . ?
O20 C132 H 111.0 . . ?
C131 C132 H13Y 111.0 . . ?
C131 C132 H 111.0 . . ?
H13Y C132 H 109.0 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C134 C133 H13D 109.5 . . ?
C134 C133 H13E 109.5 . . ?
C134 C133 H13F 109.5 . . ?
C133 C134 H13G 110.8 . . ?
C133 C134 H13H 110.8 . . ?
C133 C134 C135 104.7(10) . . ?
H13G C134 H13H 108.9 . . ?
C135 C134 H13G 110.8 . . ?
C135 C134 H13H 110.8 . . ?
C134 C135 H13I 109.5 . . ?
C134 C135 H13J 109.5 . . ?
H13I C135 H13J 108.1 . . ?
C136 C135 C134 110.8(10) . . ?
C136 C135 H13I 109.5 . . ?
C136 C135 H13J 109.5 . . ?
C135 C136 H13K 107.5 . . ?
C135 C136 H13L 107.5 . . ?
C135 C136 C137 119.5(11) . . ?
H13K C136 H13L 107.0 . . ?
C137 C136 H13K 107.5 . . ?
C137 C136 H13L 107.5 . . ?
C136 C137 H13M 109.1 . . ?
C136 C137 H13N 109.1 . . ?
C136 C137 C138 112.4(10) . . ?
H13M C137 H13N 107.9 . . ?
C138 C137 H13M 109.1 . . ?
C138 C137 H13N 109.1 . . ?
C137 C138 H13O 109.5 . . ?
C137 C138 H13P 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
H13O C138 H13P 109.5 . . ?
H13O C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
H13R C139 H13S 109.5 . . ?
H13R C139 H13T 109.5 . . ?
H13S C139 H13T 109.5 . . ?
C140 C139 H13R 109.5 . . ?
C140 C139 H13S 109.5 . . ?
C140 C139 H13T 109.5 . . ?
C139 C140 H14D 108.5 . . ?
C139 C140 H14E 108.5 . . ?
C139 C140 C141 115.2(7) . . ?
H14D C140 H14E 107.5 . . ?
C141 C140 H14D 108.5 . . ?
C141 C140 H14E 108.5 . . ?
C140 C141 H14F 108.6 . . ?
C140 C141 H14G 108.6 . . ?
H14F C141 H14G 107.6 . . ?
C142 C141 C140 114.7(6) . . ?
C142 C141 H14F 108.6 . . ?
C142 C141 H14G 108.6 . . ?
C141 C142 H14H 108.8 . . ?
C141 C142 H14I 108.8 . . ?
C141 C142 C143 113.9(7) . . ?
H14H C142 H14I 107.7 . . ?
C143 C142 H14H 108.8 . . ?
C143 C142 H14I 108.8 . . ?
C142 C143 H14J 109.0 . . ?
C142 C143 H14K 109.0 . . ?
H14J C143 H14K 107.8 . . ?
C144 C143 C142 113.0(8) . . ?
C144 C143 H14J 109.0 . . ?
C144 C143 H14K 109.0 . . ?
C143 C144 H14L 109.5 . . ?
C143 C144 H14M 109.5 . . ?
C143 C144 H14N 109.5 . . ?
H14L C144 H14M 109.5 . . ?
H14L C144 H14N 109.5 . . ?
H14M C144 H14N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C1 C2 -137.8(15) . . . . ?
U1 O2 C1 C6 40.7(19) . . . . ?
U1 O3 C15 C16 32.1(15) . . . . ?
U1 O3 C15 C20 -147.2(11) . . . . ?
U1 O4 C29 C30 -96.1(16) . . . . ?
U1 O4 C29 C34 83.3(17) . . . . ?
O2 C1 C2 C3 173.8(4) . . . . ?
O2 C1 C2 C7 -1.8(7) . . . . ?
O2 C1 C6 C5 -174.5(4) . . . . ?
O2 C1 C6 C11 5.2(6) . . . . ?
O3 C15 C16 C17 -177.0(5) . . . . ?
O3 C15 C16 C21 5.9(8) . . . . ?
O3 C15 C20 C19 177.5(5) . . . . ?
O3 C15 C20 C25 -3.0(7) . . . . ?
O4 C29 C30 C31 171.7(4) . . . . ?
O4 C29 C30 C35 -7.4(6) . . . . ?
O4 C29 C34 C33 -172.2(4) . . . . ?
O4 C29 C34 C39 5.7(6) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C7 C8 -55.0(6) . . . . ?
C1 C2 C7 C9 -175.4(5) . . . . ?
C1 C2 C7 C10 68.4(6) . . . . ?
C1 C6 C11 C12 58.0(5) . . . . ?
C1 C6 C11 C13 -67.0(5) . . . . ?
C1 C6 C11 C14 176.1(4) . . . . ?
C2 C1 C6 C5 4.0(6) . . . . ?
C2 C1 C6 C11 -176.3(4) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C2 C7 C8 129.4(5) . . . . ?
C3 C2 C7 C9 8.9(7) . . . . ?
C3 C2 C7 C10 -107.2(5) . . . . ?
C3 C4 C5 C6 -2.1(9) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C6 C11 179.7(5) . . . . ?
C5 C6 C11 C12 -122.3(5) . . . . ?
C5 C6 C11 C13 112.7(5) . . . . ?
C5 C6 C11 C14 -4.2(6) . . . . ?
C6 C1 C2 C3 -4.7(6) . . . . ?
C6 C1 C2 C7 179.6(4) . . . . ?
C7 C2 C3 C4 177.9(5) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C15 C16 C21 C22 -7.6(7) . . . . ?
C15 C16 C21 C23 -128.4(5) . . . . ?
C15 C16 C21 C24 111.6(6) . . . . ?
C15 C20 C25 C26 64.2(6) . . . . ?
C15 C20 C25 C27 -60.0(6) . . . . ?
C15 C20 C25 C28 -178.6(5) . . . . ?
C16 C15 C20 C19 -1.8(8) . . . . ?
C16 C15 C20 C25 177.7(5) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C16 C21 C22 175.2(5) . . . . ?
C17 C16 C21 C23 54.4(6) . . . . ?
C17 C16 C21 C24 -65.6(6) . . . . ?
C17 C18 C19 C20 0.3(10) . . . . ?
C18 C19 C20 C15 0.5(9) . . . . ?
C18 C19 C20 C25 -179.0(6) . . . . ?
C19 C20 C25 C26 -116.3(6) . . . . ?
C19 C20 C25 C27 119.5(6) . . . . ?
C19 C20 C25 C28 0.9(7) . . . . ?
C20 C15 C16 C17 2.2(7) . . . . ?
C20 C15 C16 C21 -174.8(5) . . . . ?
C21 C16 C17 C18 176.0(6) . . . . ?
C29 C30 C31 C32 2.5(7) . . . . ?
C29 C30 C35 C36 69.0(5) . . . . ?
C29 C30 C35 C37 -53.5(6) . . . . ?
C29 C30 C35 C38 -172.8(4) . . . . ?
C29 C34 C39 C40 173.5(5) . . . . ?
C29 C34 C39 C41 -68.3(6) . . . . ?
C29 C34 C39 C42 55.2(6) . . . . ?
C30 C29 C34 C33 7.3(7) . . . . ?
C30 C29 C34 C39 -174.8(4) . . . . ?
C30 C31 C32 C33 3.2(8) . . . . ?
C31 C30 C35 C36 -110.1(5) . . . . ?
C31 C30 C35 C37 127.5(5) . . . . ?
C31 C30 C35 C38 8.1(6) . . . . ?
C31 C32 C33 C34 -3.7(8) . . . . ?
C32 C33 C34 C29 -1.5(7) . . . . ?
C32 C33 C34 C39 -179.4(5) . . . . ?
C33 C34 C39 C40 -8.6(7) . . . . ?
C33 C34 C39 C41 109.6(5) . . . . ?
C33 C34 C39 C42 -126.9(5) . . . . ?
C34 C29 C30 C31 -7.7(6) . . . . ?
C34 C29 C30 C35 173.2(4) . . . . ?
C35 C30 C31 C32 -178.4(5) . . . . ?
U2 O7 C57 C58 160.9(14) . . . . ?
U2 O7 C57 C62 -18.8(19) . . . . ?
U2 O8 C71 C72 -55.1(19) . . . . ?
U2 O8 C71 C76 123.4(16) . . . . ?
O6 C43 C44 C45 177.2(4) . . . . ?
O6 C43 C44 C49 -0.9(7) . . . . ?
O6 C43 C48 C47 -176.2(4) . . . . ?
O6 C43 C48 C53 2.4(7) . . . . ?
O7 C57 C58 C59 -178.9(5) . . . . ?
O7 C57 C58 C63 0.7(7) . . . . ?
O7 C57 C62 C61 178.5(5) . . . . ?
O7 C57 C62 C67 -2.7(8) . . . . ?
O8 C71 C72 C73 173.5(4) . . . . ?
O8 C71 C72 C77 -4.6(6) . . . . ?
O8 C71 C76 C75 -173.4(4) . . . . ?
O8 C71 C76 C81 6.5(6) . . . . ?
C43 C44 C45 C46 0.7(9) . . . . ?
C43 C44 C49 C50 65.6(6) . . . . ?
C43 C44 C49 C51 -177.2(5) . . . . ?
C43 C44 C49 C52 -57.7(6) . . . . ?
C43 C48 C53 C54 179.9(4) . . . . ?
C43 C48 C53 C55 61.7(6) . . . . ?
C43 C48 C53 C56 -61.7(6) . . . . ?
C44 C43 C48 C47 4.2(7) . . . . ?
C44 C43 C48 C53 -177.2(4) . . . . ?
C44 C45 C46 C47 0.8(10) . . . . ?
C45 C44 C49 C50 -112.3(6) . . . . ?
C45 C44 C49 C51 4.8(7) . . . . ?
C45 C44 C49 C52 124.4(6) . . . . ?
C45 C46 C47 C48 0.2(10) . . . . ?
C46 C47 C48 C43 -2.7(8) . . . . ?
C46 C47 C48 C53 178.6(5) . . . . ?
C47 C48 C53 C54 -1.5(6) . . . . ?
C47 C48 C53 C55 -119.8(5) . . . . ?
C47 C48 C53 C56 116.9(5) . . . . ?
C48 C43 C44 C45 -3.2(7) . . . . ?
C48 C43 C44 C49 178.7(4) . . . . ?
C49 C44 C45 C46 178.8(6) . . . . ?
C57 C58 C59 C60 0.7(10) . . . . ?
C57 C58 C63 C64 -62.8(6) . . . . ?
C57 C58 C63 C65 60.1(6) . . . . ?
C57 C58 C63 C66 178.8(5) . . . . ?
C57 C62 C67 C68 3.4(8) . . . . ?
C57 C62 C67 C69 -116.9(5) . . . . ?
C57 C62 C67 C70 123.1(5) . . . . ?
C58 C57 C62 C61 -1.2(8) . . . . ?
C58 C57 C62 C67 177.6(5) . . . . ?
C58 C59 C60 C61 -1.9(11) . . . . ?
C59 C58 C63 C64 116.8(6) . . . . ?
C59 C58 C63 C65 -120.3(6) . . . . ?
C59 C58 C63 C66 -1.6(8) . . . . ?
C59 C60 C61 C62 1.5(11) . . . . ?
C60 C61 C62 C57 0.1(9) . . . . ?
C60 C61 C62 C67 -178.9(6) . . . . ?
C61 C62 C67 C68 -177.7(5) . . . . ?
C61 C62 C67 C69 62.0(6) . . . . ?
C61 C62 C67 C70 -58.0(6) . . . . ?
C62 C57 C58 C59 0.9(8) . . . . ?
C62 C57 C58 C63 -179.5(5) . . . . ?
C63 C58 C59 C60 -178.9(6) . . . . ?
C71 C72 C73 C74 1.3(7) . . . . ?
C71 C72 C77 C78 -56.3(6) . . . . ?
C71 C72 C77 C79 67.7(5) . . . . ?
C71 C72 C77 C80 -174.2(4) . . . . ?
C71 C76 C81 C82 174.7(5) . . . . ?
C71 C76 C81 C83 -67.5(6) . . . . ?
C71 C76 C81 C84 56.4(6) . . . . ?
C72 C71 C76 C75 5.1(6) . . . . ?
C72 C71 C76 C81 -175.0(4) . . . . ?
C72 C73 C74 C75 2.4(8) . . . . ?
C73 C72 C77 C78 125.5(5) . . . . ?
C73 C72 C77 C79 -110.4(5) . . . . ?
C73 C72 C77 C80 7.6(6) . . . . ?
C73 C74 C75 C76 -2.2(8) . . . . ?
C74 C75 C76 C71 -1.5(8) . . . . ?
C74 C75 C76 C81 178.5(5) . . . . ?
C75 C76 C81 C82 -5.4(7) . . . . ?
C75 C76 C81 C83 112.4(5) . . . . ?
C75 C76 C81 C84 -123.6(5) . . . . ?
C76 C71 C72 C73 -5.0(6) . . . . ?
C76 C71 C72 C77 176.9(4) . . . . ?
C77 C72 C73 C74 179.5(5) . . . . ?
O9 C85 C86 C87 28.9(17) . . . . ?
O10 C89 C90 C91 39.8(18) . . . . ?
O11 C93 C94 C95 11(2) . . . . ?
O12 C97 C98 C99 12.8(19) . . . . ?
O13 C101 C102 C103 -44(3) . . . . ?
O14 C109 C110 C111 43(3) . . . . ?
O15 C105 C106 C107 4(5) . . . . ?
O16 C113 C114 C115 -14(4) . . . . ?
C85 O9 C88 C87 9.9(18) . . . . ?
C85 C86 C87 C88 -23.6(18) . . . . ?
C86 C87 C88 O9 8.5(19) . . . . ?
C88 O9 C85 C86 -24.1(17) . . . . ?
C89 O10 C92 C91 -1.9(16) . . . . ?
C89 C90 C91 C92 -42(2) . . . . ?
C90 C91 C92 O10 25.4(18) . . . . ?
C92 O10 C89 C90 -23.8(15) . . . . ?
C93 O11 C96 C95 -3.8(17) . . . . ?
C93 C94 C95 C96 -15(3) . . . . ?
C94 C95 C96 O11 11(2) . . . . ?
C96 O11 C93 C94 -4.6(19) . . . . ?
C97 O12 C100 C99 -28.7(18) . . . . ?
C97 C98 C99 C100 -29.6(19) . . . . ?
C98 C99 C100 O12 36.4(19) . . . . ?
C100 O12 C97 C98 9.3(18) . . . . ?
C101 O13 C104 C103 -8(3) . . . . ?
C101 C102 C103 C104 40(3) . . . . ?
C102 C103 C104 O13 -20(3) . . . . ?
C104 O13 C101 C102 33(3) . . . . ?
C105 O15 C108 C107 39(4) . . . . ?
C105 C106 C107 C108 18(5) . . . . ?
C106 C107 C108 O15 -37(4) . . . . ?
C108 O15 C105 C106 -23(4) . . . . ?
C109 O14 C112 C111 39(4) . . . . ?
C109 C110 C111 C112 -23(4) . . . . ?
C110 C111 C112 O14 -10(4) . . . . ?
C112 O14 C109 C110 -53(3) . . . . ?
C113 O16 C116 C115 -25(5) . . . . ?
C113 C114 C115 C116 1(5) . . . . ?
C114 C115 C116 O16 13(4) . . . . ?
C116 O16 C113 C114 25(4) . . . . ?
Li1 O9 C85 C86 126.6(12) . . . . ?
Li1 O9 C88 C87 -143.7(12) . . . . ?
Li1 O10 C89 C90 -173.9(10) . . . . ?
Li1 O10 C92 C91 147.6(12) . . . . ?
Li1 O11 C93 C94 162.2(13) . . . . ?
Li1 O11 C96 C95 -168.2(12) . . . . ?
Li1 O12 C97 C98 -142.3(12) . . . . ?
Li1 O12 C100 C99 112.5(18) . . . . ?
Li1 O13 C101 C102 -114(2) . . . . ?
Li1 O13 C104 C103 139(2) . . . . ?
Li1 O14 C109 C110 160(3) . . . . ?
Li1 O14 C112 C111 -170(3) . . . . ?
Li1 O15 C105 C106 -148(3) . . . . ?
Li1 O15 C108 C107 -169(3) . . . . ?
Li1 O16 C113 C114 -132(3) . . . . ?
Li1 O16 C116 C115 135(3) . . . . ?
O17 C117 C118 C119 4(2) . . . . ?
C117 O17 C120 C119 -41(3) . . . . ?
C117 C118 C119 C120 -29(2) . . . . ?
C118 C119 C120 O17 43(2) . . . . ?
C120 O17 C117 C118 23(2) . . . . ?
O18 C121 C122 C123 18(5) . . . . ?
C121 O18 C124 C123 59(5) . . . . ?
C121 C122 C123 C124 18(5) . . . . ?
C122 C123 C124 O18 -45(4) . . . . ?
C124 O18 C121 C122 -48(4) . . . . ?
O19 C125 C126 C127 -8(4) . . . . ?
C125 O19 C128 C127 -28(4) . . . . ?
C125 C126 C127 C128 -9(4) . . . . ?
C126 C127 C128 O19 23(4) . . . . ?
C128 O19 C125 C126 23(4) . . . . ?
O20 C129 C130 C131 -15(4) . . . . ?
C129 O20 C132 C131 -38(3) . . . . ?
C129 C130 C131 C132 -9(4) . . . . ?
C130 C131 C132 O20 30(3) . . . . ?
C132 O20 C129 C130 34(3) . . . . ?
C133 C134 C135 C136 -178.4(10) . . . . ?
C134 C135 C136 C137 -178.8(11) . . . . ?
C135 C136 C137 C138 61.9(18) . . . . ?
C139 C140 C141 C142 179.8(8) . . . . ?
C140 C141 C142 C143 -172.7(7) . . . . ?
C141 C142 C143 C144 -68.6(11) . . . . ?

# end Validation Reply Form
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 22.150
_oxdiff_exptl_absorpt_empirical_full_min 0.203
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8790(11) 40881 35439 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1210(11) 0 35439 nmt 1.0026 0.1994 0.2219 -0.0062 -1.0003 -0.0004 -0.0062
-0.0009 -1.0005

_twin_special_details            
;
Component 2 rotated by -179.9855° 
around [1.00 -0.00 -0.00] (reciprocal) or [0.99 0.10 0.11] (direct)
;
# start Validation Reply Form
_vrf_PLAT920_ah739               
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       1.17 Degree
RESPONSE: This maybe due to TWIN refinement
;
####################################################################### 
# 
# 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_ah126
_database_code_depnum_ccdc_archive 'CCDC 2362161'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT242_ah126               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         K1 Check 
RESPONSE: This alert has to do with the highly disordered cryptand ligand
          coordinated to K.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H126 O6 S U2, 2(C18 H36 K N2 O6), 4[C4H8O]'
_chemical_formula_sum            'C120 H198 K2 N4 O18 S U2'
_chemical_formula_weight         2571.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C136 H230 K2 N4 O22 S U2'
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'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.45571(11)
_cell_length_b                   17.05206(17)
_cell_length_c                   29.72010(19)
_cell_angle_alpha                79.8697(7)
_cell_angle_beta                 80.6323(6)
_cell_angle_gamma                89.8128(7)
_cell_volume                     7113.18(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    85398
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.3600
_cell_measurement_theta_min      2.6020
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    7.447
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0240
0 -1 0 0.0157
0 0 -1 0.0381
0 0 1 0.0344
2 -1 -2 0.0606
-2 1 2 0.0469
1 0 1 0.0622
1 0 0 0.0650
-1 0 0 0.0582

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
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
-0.0007 1.0001 -0.0006 -0.0846 -0.0235 -0.0268
0.0007 -1.0001 0.0006 0.0846 0.0235 0.0268
0.0001 -0.0004 -0.9996 -0.0255 0.0463 0.0073
-0.0001 0.0004 0.9996 0.0255 -0.0463 -0.0073
2.0021 -0.9999 -1.9981 -0.0300 0.0899 0.2464
-2.0021 0.9999 1.9981 0.0300 -0.0899 -0.2464
1.0005 0.0009 0.9998 -0.0064 -0.0594 0.0952
1.0006 0.0005 0.0002 -0.0319 -0.0131 0.1025
-1.0006 -0.0005 -0.0002 0.0319 0.0131 -0.1025

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            244318
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.747
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   0.50    0.20    --   59.82-119.00-103.00   50
  2  ω     71.00  96.00   0.50    0.20    --   59.82-157.00 101.00   50
  3  ω    -77.00 -52.00   0.50    0.20    --  -62.25 119.00 -18.00   50
  4  ω   -100.00 -75.00   0.50    0.20    --  -62.25-157.00 101.00   50
  5  ω    -95.00 -70.00   0.50    0.20    --  -62.25 157.00 136.00   50
  6  ω   -105.00 -80.00   0.50    0.20    --  -71.33-157.00 101.00   50
  7  ω    -86.00 -61.00   0.50    0.20    --  -71.33 119.00 -18.00   50
  8  ω     39.00  64.00   0.50    0.80    --   71.95-119.00-103.00   50
  9  ω     72.00 109.00   0.50    0.80    --   71.95 157.00 136.00   74
 10  ω     55.00  80.00   0.50    0.80    --   73.61-157.00 101.00   50
 11  ω   -106.00 -81.00   0.50    0.80    --  -76.05 157.00 136.00   50
 12  ω    -91.00 -66.00   0.50    0.80    --  -76.05 119.00 -18.00   50
 13  ω   -111.00 -60.00   0.50    0.80    --  -76.05-157.00 101.00  102
 14  ω     35.00 109.00   0.50    0.80    --   81.25-119.00-103.00  148
 15  ω     63.00  88.00   0.50    0.80    --   81.25-157.00 101.00   50
 16  ω     64.00  89.00   0.50    0.80    --   81.25 157.00 136.00   50
 17  ω     90.00 115.00   0.50    0.80    --   81.25 119.00 -18.00   50
 18  ω    -11.00  14.00   0.50    0.20    --    4.00 101.00 177.69   50
 19  ω    -26.00   0.00   0.50    0.20    --   -8.00 107.00 -92.24   52
 20  ω    -34.00  -9.00   0.50    0.20    --   -8.00 116.00 162.53   50
 21  ω    -40.00  -6.00   0.50    0.20    --  -16.00 113.00 -51.22   68
 22  ω     12.00  37.00   0.50    0.20    --   20.00  91.00 -69.86   50
 23  ω     14.00  39.00   0.50    0.20    --   20.00  88.00 107.81   50
 24  ω     15.00  40.00   0.50    0.20    --   20.00  87.00  -2.16   50
 25  ω     15.00  40.00   0.50    0.20    --   20.00  87.00-119.62   50
 26  ω     11.00  36.00   0.50    0.20    --   20.00  92.00  42.54   50
 27  ω     15.00  40.00   0.50    0.20    --   20.00  87.00-174.90   50
 28  ω     27.00  52.00   0.50    0.20    --   24.00  74.00 158.37   50
 29  ω     29.00  54.00   0.50    0.20    --   28.00  77.00 -19.20   50
 30  ω     29.00  54.00   0.50    0.20    --   28.00  77.00-158.35   50
 31  ω     34.00  59.00   0.50    0.20    --   32.00  76.00  27.49   50
 32  ω     35.00  60.00   0.50    0.20    --   32.00  73.00-169.45   50
 33  ω     33.00  58.00   0.50    0.20    --   32.00  77.00 -81.61   50
 34  ω     33.00  58.00   0.50    0.20    --   32.00  77.00-113.48   50
 35  ω     33.00  58.00   0.50    0.20    --   32.00  77.00  -6.37   50
 36  ω     33.00  58.00   0.50    0.20    --   32.00  77.00-131.37   50
 37  ω     34.00  59.00   0.50    0.20    --   32.00  75.00 132.68   50
 38  ω     37.00  62.00   0.50    0.20    --   36.00  77.00-155.63   50
 39  ω     37.00  62.00   0.50    0.20    --   36.00  77.00 -64.64   50
 40  ω     37.00  62.00   0.50    0.20    --   36.00  77.00  71.33   50
 41  ω     37.00  62.00   0.50    0.20    --   36.00  77.00  35.52   50
 42  ω     41.00  66.00   0.50    0.20    --   40.00  77.00 150.12   50
 43  ω     42.00  67.00   0.50    0.20    --   40.00  76.00  90.08   50
 44  ω     42.00  67.00   0.50    0.20    --   40.00  75.00 -13.54   50
 45  ω     42.00  67.00   0.50    0.20    --   40.00  76.00 -48.31   50
 46  ω    -68.00 -43.00   0.50    0.20    --  -40.00 -74.00 -26.16   50
 47  ω     47.00  72.00   0.50    0.20    --   44.00  74.00-130.84   50
 48  ω     46.00  71.00   0.50    0.20    --   44.00  75.00 -38.78   50
 49  ω     46.00  71.00   0.50    0.20    --   44.00  75.00  29.42   50
 50  ω     47.00  72.00   0.50    0.20    --   44.00  73.00 157.80   50
 51  ω     46.00  71.00   0.50    0.20    --   44.00  75.00 117.00   50
 52  ω     46.00  71.00   0.50    0.20    --   44.00  75.00-177.63   50
 53  ω     53.00  78.00   0.50    0.20    --   48.00  69.00  12.98   50
 54  ω     51.00  76.00   0.50    0.20    --   48.00  73.00 -10.70   50
 55  ω     52.00  77.00   0.50    0.20    --   48.00  72.00 128.00   50
 56  ω     52.00  77.00   0.50    0.20    --   48.00  72.00 -87.44   50
 57  ω     57.00  82.00   0.50    0.20    --   52.00  69.00  78.29   50
 58  ω     59.00  84.00   0.50    0.20    --   52.00  64.00 -77.92   50
 59  ω    -82.00 -56.00   0.50    0.20    --  -52.00 -72.00  81.85   52
 60  ω     55.00  80.00   0.50    0.20    --   52.00  73.00-155.61   50
 61  ω     57.00  82.00   0.50    0.20    --   52.00  71.00 -48.70   50
 62  ω     55.00  80.00   0.50    0.20    --   52.00  73.00 -65.52   50
 63  ω     55.00  80.00   0.50    0.20    --   52.00  73.00 -77.16   50
 64  ω     53.00  78.00   0.50    0.20    --   52.00  77.00-121.87   50
 65  ω     53.00  78.00   0.50    0.20    --   52.00  77.00  29.59   50
 66  ω     61.00  86.00   0.50    0.20    --   56.00  71.00  51.09   50
 67  ω     63.00  88.00   0.50    0.20    --   56.00  64.00 160.48   50
 68  ω     59.00  84.00   0.50    0.20    --   56.00  73.00 -41.57   50
 69  ω     62.00  87.00   0.50    0.20    --   56.00  67.00-148.19   50
 70  ω     59.00  84.00   0.50    0.20    --   56.00  74.00 136.53   50
 71  ω     60.00  87.00   0.50    0.20    --   56.00  72.00  11.34   54
 72  ω     61.00  86.00   0.50    0.20    --   56.00  70.00 170.40   50
 73  ω     59.00  84.00   0.50    0.20    --   56.00  74.00-170.53   50
 74  ω     11.00  37.00   0.50    0.20    --   59.82 -30.00-150.00   52
 75  ω     11.00  36.00   0.50    0.20    --   59.82 -30.00 150.00   50
 76  ω     11.00  36.00   0.50    0.20    --   59.82 -30.00 -90.00   50
 77  ω     11.00  36.00   0.50    0.20    --   59.82 -30.00  60.00   50
 78  ω     11.00  37.00   0.50    0.20    --   59.82 -30.00-120.00   52
 79  ω     11.00  36.00   0.50    0.20    --   59.82 -30.00 120.00   50
 80  ω     63.00  98.00   0.50    0.20    --   60.00  74.00 112.01   70
 81  ω    -89.00 -64.00   0.50    0.20    --  -60.00 -71.00 -96.22   50
 82  ω     64.00  89.00   0.50    0.20    --   60.00  72.00  58.62   50
 83  ω     65.00  94.00   0.50    0.20    --   60.00  71.00  -0.50   58
 84  ω     65.00  90.00   0.50    0.20    --   60.00  70.00  96.26   50
 85  ω     63.00  95.00   0.50    0.20    --   60.00  73.00 -20.76   64
 86  ω   -100.00 -71.00   0.50    0.20    --  -64.00 -61.00-114.69   58
 87  ω     69.00  94.00   0.50    0.20    --   64.00  71.00-119.45   50
 88  ω     68.00 101.00   0.50    0.20    --   64.00  72.00 139.20   66
 89  ω     67.00  95.00   0.50    0.20    --   64.00  73.00  10.33   56
 90  ω     67.00  98.00   0.50    0.20    --   64.00  73.00-177.46   62
 91  ω    -96.00 -71.00   0.50    0.20    --  -68.00 -74.00  27.68   50
 92  ω    -99.00 -72.00   0.50    0.20    --  -68.00 -72.00  50.35   54
 93  ω     70.00  96.00   0.50    0.20    --   68.00  75.00 147.32   52
 94  ω   -100.00 -74.00   0.50    0.20    --  -68.00 -72.00 156.89   52
 95  ω   -104.00 -72.00   0.50    0.20    --  -68.00 -72.00 -41.20   64
 96  ω     70.00 104.00   0.50    0.20    --   68.00  75.00-155.55   68
 97  ω     70.00  95.00   0.50    0.20    --   68.00  75.00  69.83   50
 98  ω     71.00  96.00   0.50    0.20    --   68.00  73.00-135.87   50
 99  ω     71.00 100.00   0.50    0.20    --   68.00  73.00  21.82   58
100  ω     26.00  88.00   0.50    0.80    --   71.95-125.00-120.00  124
101  ω     32.00  83.00   0.50    0.80    --   71.95 -95.00-180.00  102
102  ω     32.00  69.00   0.50    0.80    --   71.95 -95.00 -90.00   74
103  ω     32.00  62.00   0.50    0.80    --   71.95 -95.00 -30.00   60
104  ω   -102.00 -76.00   0.50    0.20    --  -72.00 -71.00 -84.79   52
105  ω   -104.00 -75.00   0.50    0.20    --  -72.00 -73.00 -18.73   58
106  ω   -100.00 -75.00   0.50    0.20    --  -72.00 -73.00-172.53   50
107  ω    -99.00 -73.00   0.50    0.20    --  -72.00 -77.00-111.43   52
108  ω   -104.00 -76.00   0.50    0.20    --  -72.00 -72.00  95.59   56
109  ω   -105.00 -74.00   0.50    0.20    --  -72.00 -75.00 -54.99   62
110  ω     34.00 104.00   0.50    0.80    --   73.61-125.00 150.00  140
111  ω     35.00  68.00   0.50    0.80    --   73.61 -95.00  60.00   66
112  ω   -105.00 -78.00   0.50    0.80    --  -76.00 -75.00  45.37   54
113  ω   -114.00 -79.00   0.50    0.80    --  -76.00 -73.00 122.31   70
114  ω   -107.00 -35.00   0.50    0.80    --  -76.05 125.00 -60.00  144
115  ω   -121.00 -82.00   0.50    0.80    --  -76.05-125.00-120.00   78
116  ω   -122.00 -85.00   0.50    0.80    --  -76.05-125.00 -60.00   74
117  ω   -121.00 -90.00   0.50    0.80    --  -76.05-125.00 120.00   62
118  ω   -115.00 -76.00   0.50    0.80    --  -76.05-125.00-150.00   78
119  ω   -122.00 -84.00   0.50    0.80    --  -76.05-125.00  30.00   76
120  ω   -122.00 -81.00   0.50    0.80    --  -76.05-125.00   0.00   82
121  ω   -113.00 -80.00   0.50    0.80    --  -76.60 -73.00-129.52   66
122  ω   -112.00 -83.00   0.50    0.80    --  -76.60 -64.00  75.89   58
123  ω   -113.00 -80.00   0.50    0.80    --  -76.60 -73.00 -63.70   66
124  ω   -109.00 -83.00   0.50    0.80    --  -76.60 -70.00 -91.75   52
125  ω     83.00 126.00   0.50    0.80    --   81.25 125.00-180.00   86
126  ω     83.00 116.00   0.50    0.80    --   81.25 125.00-150.00   66
127  ω     49.00  75.00   0.50    0.80    --   81.25 -95.00 150.00   52
128  ω     86.00 111.00   0.50    0.80    --   81.25-125.00   0.00   50
129  ω     41.00  67.00   0.50    0.80    --   81.25-125.00   0.00   52
130  ω     86.00 111.00   0.50    0.80    --   81.25-125.00-180.00   50
131  ω     41.00  67.00   0.50    0.80    --   81.25-125.00-180.00   52
132  ω     88.00 113.00   0.50    0.80    --   81.25 125.00-120.00   50
133  ω     81.00 120.00   0.50    0.80    --   81.25 125.00  90.00   78
134  ω     42.00 111.00   0.50    0.80    --   81.25-125.00 -30.00  138
135  ω     39.00 111.00   0.50    0.80    --   81.25-125.00 120.00  144
136  ω     83.00 127.00   0.50    0.80    --   81.25 125.00   0.00   88
137  ω     87.00 125.00   0.50    0.80    --   81.25 125.00  30.00   76
138  ω     90.00 126.00   0.50    0.80    --   81.25 125.00 -90.00   72
139  ω     79.00 123.00   0.50    0.80    --   81.25 125.00 -60.00   88
140  ω     83.00 121.00   0.50    0.80    --   81.25 125.00  60.00   76
141  ω     84.00 120.00   0.50    0.80    --   81.25 125.00 120.00   72
142  ω     36.00 111.00   0.50    0.80    --   81.25-125.00  60.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318167000
_diffrn_orient_matrix_UB_12      -0.0846040000
_diffrn_orient_matrix_UB_13      0.0254953000
_diffrn_orient_matrix_UB_21      -0.0130822000
_diffrn_orient_matrix_UB_22      -0.0235488000
_diffrn_orient_matrix_UB_23      -0.0463370000
_diffrn_orient_matrix_UB_31      0.1024257000
_diffrn_orient_matrix_UB_32      -0.0267597000
_diffrn_orient_matrix_UB_33      -0.0072777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21087
_reflns_number_total             28387
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         28387
_refine_ls_number_restraints     919
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+16.0807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O17-C116 = O16-C112 = O13-C105
 1.42 with sigma of 0.02
 O17-C117 = O18-C118 = O18-C119 = O16-C113 = O15-C111 = O15-C110 = O13-C104 =
 O14-C106 = O14-C107
 1.43 with sigma of 0.02
 N3-C115
 1.45 with sigma of 0.02
 N3-C114 = N3-C103 = N4-C120
 1.47 with sigma of 0.02
 N4-C108
 1.48 with sigma of 0.02
 C115-C116 = C110-C109
 1.51 with sigma of 0.02
 N4-C109
 1.46 with sigma of 0.02
 C117-C118 = C112-C111 = C105-C106
 1.49 with sigma of 0.02
 C119-C120 = C114-C113 = C103-C104 = C107-C108
 1.5 with sigma of 0.02
 C99-C100 = C94-C93 = C87-C88
 1.49 with sigma of 0.02
 C101-C102 = C96-C95 = C85-C86 = C89-C90
 1.5 with sigma of 0.02
 N1-C97
 1.45 with sigma of 0.02
 O11-C98 = O10-C94 = O7-C87
 1.42 with sigma of 0.02
 N2-C91
 1.46 with sigma of 0.02
 O11-C99 = O12-C100 = O12-C101 = O10-C95 = O9-C93 = O9-C92 = O7-C86 = O8-C88 =
 O8-C89
 1.43 with sigma of 0.02
 N1-C96 = N1-C85 = N2-C102
 1.47 with sigma of 0.02
 C97-C98 = C92-C91
 1.51 with sigma of 0.02
 N2-C90
 1.48 with sigma of 0.02
 O17-C118
 2.37 with sigma of 0.04
 O13-C103
 2.4 with sigma of 0.04
 O17-C115 = O15-C109 = O14-C105
 2.39 with sigma of 0.04
 N3-C113 = N4-C119
 2.48 with sigma of 0.04
 O18-C117 = O18-C120 = O16-C114 = O16-C111 = O15-C112 = O13-C106 = O14-C108
 2.38 with sigma of 0.04
 N3-C116 = N3-C104 = N4-C110 = N4-C107
 2.49 with sigma of 0.04
 O11-C97 = O9-C91 = O8-C87
 2.39 with sigma of 0.04
 O12-C99 = O12-C102 = O10-C96 = O10-C93 = O9-C94 = O7-C88 = O8-C90
 2.38 with sigma of 0.04
 N1-C98 = N1-C86 = N2-C92 = N2-C89
 2.49 with sigma of 0.04
 O11-C100
 2.37 with sigma of 0.04
 O7-C85
 2.4 with sigma of 0.04
 N1-C95 = N2-C101
 2.48 with sigma of 0.04
 H11J-H10L
 2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O15 \\sim O16 \\sim
O13 \\sim O14 \\sim O17 \\sim O18 \\sim K1 \\sim K2 \\sim N1 \\sim N2 \\sim N3
\\sim N4 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim
C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim
C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103
\\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110
\\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117
\\sim C118 \\sim C119 \\sim C120: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
  C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,H10I), C103(H10J,
 H10K), C104(H10L,H10M), C105(H10N,H10O), C106(H10P,H10Q), C107(H10R,H10S),
 C108(H10T,H10U), C109(H10V,H10W), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,
 H11F), C113(H11G,H11H), C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N),
 C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T), C120(H12D,H12E)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C31(H31), C32(H32),
 C33(H33), C45(H45), C46(H46), C47(H47), C59(H59), C60(H60), C61(H61), C73(H73),
  C74(H74), C75(H75)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.47533(2) 0.29479(2) 0.27471(2) 0.03859(6) Uani 1 1 d . . . . .
U2 U 0.49509(2) 0.61132(2) 0.24976(2) 0.03856(6) Uani 1 1 d . . . . .
S1 S 0.48081(11) 0.45294(9) 0.26717(5) 0.0449(3) Uani 1 1 d . . . . .
O1 O 0.4763(3) 0.2657(2) 0.20367(13) 0.0437(10) Uani 1 1 d . . . . .
O2 O 0.3395(3) 0.2455(2) 0.31877(14) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.5888(3) 0.2446(3) 0.31335(16) 0.0488(11) Uani 1 1 d . . . . .
O4 O 0.6455(3) 0.6421(2) 0.24963(15) 0.0436(10) Uani 1 1 d . . . . .
O5 O 0.4117(3) 0.6593(2) 0.30881(14) 0.0459(10) Uani 1 1 d . . . . .
O6 O 0.4521(3) 0.6608(3) 0.18129(15) 0.0491(11) Uani 1 1 d . . . . .
C1 C 0.4832(5) 0.2456(4) 0.1618(2) 0.0465(13) Uani 1 1 d . U . . .
C2 C 0.5139(5) 0.3030(4) 0.1207(2) 0.0479(12) Uani 1 1 d . U . . .
C3 C 0.5243(5) 0.2785(5) 0.0780(2) 0.0585(15) Uani 1 1 d . U . . .
H3 H 0.545128 0.316221 0.050686 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5052(6) 0.2012(5) 0.0743(3) 0.0647(15) Uani 1 1 d . U . . .
H4 H 0.513927 0.185282 0.044860 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4732(6) 0.1475(5) 0.1139(3) 0.0624(15) Uani 1 1 d . U . . .
H5 H 0.460168 0.094092 0.111222 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4591(5) 0.1676(4) 0.1573(2) 0.0574(13) Uani 1 1 d . U . . .
C7 C 0.5324(5) 0.3914(4) 0.1219(2) 0.0493(13) Uani 1 1 d . U . . .
C8 C 0.5618(6) 0.4410(5) 0.0730(2) 0.069(2) Uani 1 1 d . U . . .
H8A H 0.617909 0.418594 0.057328 0.103 Uiso 1 1 calc R U . . .
H8B H 0.575346 0.496225 0.075511 0.103 Uiso 1 1 calc R U . . .
H8C H 0.510629 0.439827 0.055151 0.103 Uiso 1 1 calc R U . . .
C9 C 0.4436(5) 0.4287(4) 0.1447(2) 0.0547(17) Uani 1 1 d . U . . .
H9A H 0.393055 0.425242 0.126767 0.082 Uiso 1 1 calc R U . . .
H9B H 0.457008 0.484692 0.145434 0.082 Uiso 1 1 calc R U . . .
H9C H 0.424342 0.399785 0.176417 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6118(5) 0.4005(5) 0.1487(3) 0.0594(18) Uani 1 1 d . U . . .
H10A H 0.594069 0.373025 0.180849 0.089 Uiso 1 1 calc R U . . .
H10B H 0.623697 0.457219 0.148298 0.089 Uiso 1 1 calc R U . . .
H10C H 0.668645 0.377238 0.134303 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4186(6) 0.1030(5) 0.1993(3) 0.0671(16) Uani 1 1 d . U . . .
C12 C 0.3890(8) 0.0261(5) 0.1845(3) 0.092(3) Uani 1 1 d . U . . .
H12A H 0.360386 -0.011782 0.211907 0.138 Uiso 1 1 calc R U . . .
H12B H 0.444288 0.002556 0.168751 0.138 Uiso 1 1 calc R U . . .
H12C H 0.343527 0.038570 0.163291 0.138 Uiso 1 1 calc R U . . .
C13 C 0.4923(7) 0.0824(5) 0.2300(3) 0.081(2) Uani 1 1 d . U . . .
H13A H 0.511111 0.130465 0.240432 0.122 Uiso 1 1 calc R U . . .
H13B H 0.547063 0.061168 0.212413 0.122 Uiso 1 1 calc R U . . .
H13C H 0.466462 0.042300 0.256909 0.122 Uiso 1 1 calc R U . . .
C14 C 0.3290(6) 0.1331(5) 0.2261(3) 0.068(2) Uani 1 1 d . U . . .
H14A H 0.281823 0.144001 0.205698 0.102 Uiso 1 1 calc R U . . .
H14B H 0.343892 0.182130 0.236709 0.102 Uiso 1 1 calc R U . . .
H14C H 0.304200 0.092357 0.252921 0.102 Uiso 1 1 calc R U . . .
C15 C 0.2552(5) 0.2090(4) 0.3264(2) 0.0509(13) Uani 1 1 d . U . . .
C16 C 0.1795(5) 0.2481(4) 0.3078(3) 0.0586(14) Uani 1 1 d . U . . .
C17 C 0.0979(5) 0.2032(5) 0.3107(3) 0.0688(16) Uani 1 1 d . U . . .
H17 H 0.047599 0.227652 0.297064 0.083 Uiso 1 1 calc R U . . .
C18 C 0.0871(6) 0.1251(5) 0.3325(3) 0.0718(17) Uani 1 1 d . U . . .
H18 H 0.032007 0.095325 0.331988 0.086 Uiso 1 1 calc R U . . .
C19 C 0.1563(5) 0.0907(5) 0.3549(3) 0.0646(16) Uani 1 1 d . U . . .
H19 H 0.146942 0.037575 0.371428 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2405(5) 0.1313(4) 0.3542(2) 0.0553(13) Uani 1 1 d . U . . .
C21 C 0.1854(5) 0.3364(5) 0.2856(3) 0.0622(16) Uani 1 1 d . U . . .
C22 C 0.2142(6) 0.3869(4) 0.3182(3) 0.070(2) Uani 1 1 d . U . . .
H22A H 0.165183 0.383434 0.345483 0.105 Uiso 1 1 calc R U . . .
H22B H 0.223078 0.442504 0.302338 0.105 Uiso 1 1 calc R U . . .
H22C H 0.273100 0.367630 0.327883 0.105 Uiso 1 1 calc R U . . .
C23 C 0.2534(5) 0.3498(5) 0.2399(2) 0.0578(17) Uani 1 1 d . U . . .
H23A H 0.317982 0.346008 0.246070 0.087 Uiso 1 1 calc R U . . .
H23B H 0.244509 0.402846 0.222349 0.087 Uiso 1 1 calc R U . . .
H23C H 0.241557 0.309237 0.221733 0.087 Uiso 1 1 calc R U . . .
C24 C 0.0902(6) 0.3658(6) 0.2740(4) 0.091(3) Uani 1 1 d . U . . .
H24A H 0.072806 0.338748 0.249954 0.136 Uiso 1 1 calc R U . . .
H24B H 0.094495 0.423469 0.262652 0.136 Uiso 1 1 calc R U . . .
H24C H 0.042423 0.354042 0.301861 0.136 Uiso 1 1 calc R U . . .
C25 C 0.3109(5) 0.0933(4) 0.3837(3) 0.0593(15) Uani 1 1 d . U . . .
C26 C 0.4031(6) 0.0756(5) 0.3533(3) 0.071(2) Uani 1 1 d . U . . .
H26A H 0.391944 0.032097 0.337080 0.107 Uiso 1 1 calc R U . . .
H26B H 0.450709 0.059959 0.372971 0.107 Uiso 1 1 calc R U . . .
H26C H 0.425191 0.123395 0.330605 0.107 Uiso 1 1 calc R U . . .
C27 C 0.3309(6) 0.1496(5) 0.4164(3) 0.068(2) Uani 1 1 d . U . . .
H27A H 0.349022 0.202628 0.398345 0.102 Uiso 1 1 calc R U . . .
H27B H 0.381982 0.128662 0.432686 0.102 Uiso 1 1 calc R U . . .
H27C H 0.274349 0.153300 0.439087 0.102 Uiso 1 1 calc R U . . .
C28 C 0.2746(6) 0.0152(4) 0.4153(3) 0.070(2) Uani 1 1 d . U . . .
H28A H 0.217339 0.024900 0.436010 0.105 Uiso 1 1 calc R U . . .
H28B H 0.322435 -0.005823 0.433754 0.105 Uiso 1 1 calc R U . . .
H28C H 0.260790 -0.023499 0.396373 0.105 Uiso 1 1 calc R U . . .
C29 C 0.6696(5) 0.2511(5) 0.3283(3) 0.0670(16) Uani 1 1 d . U . . .
C30 C 0.7524(6) 0.2275(7) 0.3028(3) 0.0848(17) Uani 1 1 d . U . . .
C31 C 0.8378(7) 0.2486(7) 0.3148(3) 0.101(2) Uani 1 1 d . U . . .
H31 H 0.894971 0.233691 0.298165 0.121 Uiso 1 1 calc R U . . .
C32 C 0.8402(7) 0.2916(7) 0.3513(3) 0.102(2) Uani 1 1 d . U . . .
H32 H 0.898214 0.311317 0.356438 0.122 Uiso 1 1 calc R U . . .
C33 C 0.7600(6) 0.3043(7) 0.3786(3) 0.0882(19) Uani 1 1 d . U . . .
H33 H 0.762612 0.328152 0.404963 0.106 Uiso 1 1 calc R U . . .
C34 C 0.6731(5) 0.2835(6) 0.3691(3) 0.0708(15) Uani 1 1 d . U . . .
C35 C 0.7518(6) 0.1787(7) 0.2639(3) 0.092(2) Uani 1 1 d . U . . .
C36 C 0.7106(6) 0.2282(6) 0.2232(3) 0.086(3) Uani 1 1 d . U . . .
H36A H 0.644762 0.239092 0.233725 0.129 Uiso 1 1 calc R U . . .
H36B H 0.714764 0.198159 0.197733 0.129 Uiso 1 1 calc R U . . .
H36C H 0.746220 0.278660 0.212420 0.129 Uiso 1 1 calc R U . . .
C37 C 0.6947(8) 0.1037(7) 0.2836(4) 0.110(3) Uani 1 1 d . U . . .
H37A H 0.726741 0.069967 0.306191 0.166 Uiso 1 1 calc R U . . .
H37B H 0.686967 0.075011 0.258589 0.166 Uiso 1 1 calc R U . . .
H37C H 0.632891 0.117150 0.298958 0.166 Uiso 1 1 calc R U . . .
C38 C 0.8511(7) 0.1555(8) 0.2434(4) 0.125(4) Uani 1 1 d . U . . .
H38A H 0.886879 0.203485 0.226639 0.187 Uiso 1 1 calc R U . . .
H38B H 0.846315 0.118596 0.221973 0.187 Uiso 1 1 calc R U . . .
H38C H 0.883113 0.129679 0.268480 0.187 Uiso 1 1 calc R U . . .
C39 C 0.5879(6) 0.2937(5) 0.4047(3) 0.0677(16) Uani 1 1 d . U . . .
C40 C 0.5612(6) 0.2114(6) 0.4332(3) 0.096(3) Uani 1 1 d . U . . .
H40A H 0.510216 0.215810 0.458674 0.144 Uiso 1 1 calc R U . . .
H40B H 0.615734 0.188298 0.445840 0.144 Uiso 1 1 calc R U . . .
H40C H 0.540440 0.176997 0.413380 0.144 Uiso 1 1 calc R U . . .
C41 C 0.6060(7) 0.3450(7) 0.4388(3) 0.101(3) Uani 1 1 d . U . . .
H41A H 0.643615 0.392197 0.422358 0.151 Uiso 1 1 calc R U . . .
H41B H 0.639987 0.314612 0.461782 0.151 Uiso 1 1 calc R U . . .
H41C H 0.546094 0.361675 0.454468 0.151 Uiso 1 1 calc R U . . .
C42 C 0.5047(5) 0.3287(5) 0.3844(2) 0.0601(18) Uani 1 1 d . U . . .
H42A H 0.526284 0.370956 0.357892 0.090 Uiso 1 1 calc R U . . .
H42B H 0.462346 0.350879 0.407963 0.090 Uiso 1 1 calc R U . . .
H42C H 0.471302 0.286843 0.374160 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7346(4) 0.6695(4) 0.2406(2) 0.0460(13) Uani 1 1 d . U . . .
C44 C 0.8088(5) 0.6155(4) 0.2339(2) 0.0500(12) Uani 1 1 d . U . . .
C45 C 0.8995(5) 0.6487(5) 0.2190(3) 0.0630(15) Uani 1 1 d . U . . .
H45 H 0.950618 0.614304 0.214231 0.076 Uiso 1 1 calc R U . . .
C46 C 0.9169(6) 0.7305(5) 0.2109(3) 0.0686(16) Uani 1 1 d . U . . .
H46 H 0.978155 0.751796 0.198233 0.082 Uiso 1 1 calc R U . . .
C47 C 0.8461(5) 0.7794(5) 0.2212(3) 0.0615(15) Uani 1 1 d . U . . .
H47 H 0.859746 0.834877 0.216970 0.074 Uiso 1 1 calc R U . . .
C48 C 0.7543(5) 0.7526(4) 0.2376(3) 0.0556(13) Uani 1 1 d . U . . .
C49 C 0.7947(5) 0.5247(4) 0.2422(2) 0.0493(13) Uani 1 1 d . U . . .
C50 C 0.7392(5) 0.4938(4) 0.2908(2) 0.0507(16) Uani 1 1 d . U . . .
H50A H 0.770094 0.512694 0.314092 0.076 Uiso 1 1 calc R U . . .
H50B H 0.737050 0.435398 0.296613 0.076 Uiso 1 1 calc R U . . .
H50C H 0.675265 0.513604 0.292751 0.076 Uiso 1 1 calc R U . . .
C51 C 0.7428(5) 0.4994(4) 0.2062(2) 0.0523(16) Uani 1 1 d . U . . .
H51A H 0.680566 0.522794 0.208461 0.079 Uiso 1 1 calc R U . . .
H51B H 0.736071 0.441169 0.211722 0.079 Uiso 1 1 calc R U . . .
H51C H 0.778407 0.517979 0.175112 0.079 Uiso 1 1 calc R U . . .
C52 C 0.8884(5) 0.4812(5) 0.2392(3) 0.0632(19) Uani 1 1 d . U . . .
H52A H 0.921430 0.491791 0.207100 0.095 Uiso 1 1 calc R U . . .
H52B H 0.876243 0.423707 0.249076 0.095 Uiso 1 1 calc R U . . .
H52C H 0.927187 0.500295 0.259353 0.095 Uiso 1 1 calc R U . . .
C53 C 0.6792(6) 0.8107(5) 0.2537(3) 0.0756(17) Uani 1 1 d . U . . .
C54 C 0.6107(6) 0.8234(5) 0.2185(4) 0.099(3) Uani 1 1 d . U . . .
H54A H 0.601114 0.773258 0.207889 0.148 Uiso 1 1 calc R U . . .
H54B H 0.636927 0.864136 0.191946 0.148 Uiso 1 1 calc R U . . .
H54C H 0.550479 0.840974 0.233307 0.148 Uiso 1 1 calc R U . . .
C55 C 0.7203(7) 0.8928(5) 0.2535(4) 0.097(3) Uani 1 1 d . U . . .
H55A H 0.669893 0.927829 0.263215 0.146 Uiso 1 1 calc R U . . .
H55B H 0.752073 0.915284 0.222209 0.146 Uiso 1 1 calc R U . . .
H55C H 0.765557 0.888211 0.275046 0.146 Uiso 1 1 calc R U . . .
C56 C 0.6302(7) 0.7795(5) 0.3017(4) 0.094(3) Uani 1 1 d . U . . .
H56A H 0.674943 0.777114 0.323353 0.140 Uiso 1 1 calc R U . . .
H56B H 0.604299 0.725937 0.303034 0.140 Uiso 1 1 calc R U . . .
H56C H 0.579319 0.814895 0.310169 0.140 Uiso 1 1 calc R U . . .
C57 C 0.3998(5) 0.6988(4) 0.3445(2) 0.0506(13) Uani 1 1 d . U . . .
C58 C 0.4309(5) 0.6663(4) 0.3865(2) 0.0529(13) Uani 1 1 d . U . . .
C59 C 0.4337(5) 0.7155(5) 0.4192(3) 0.0610(15) Uani 1 1 d . U . . .
H59 H 0.458601 0.695444 0.446536 0.073 Uiso 1 1 calc R U . . .
C60 C 0.4018(6) 0.7917(5) 0.4133(3) 0.0693(16) Uani 1 1 d . U . . .
H60 H 0.408595 0.825343 0.434900 0.083 Uiso 1 1 calc R U . . .
C61 C 0.3597(6) 0.8187(5) 0.3752(3) 0.0659(16) Uani 1 1 d . U . . .
H61 H 0.334314 0.870516 0.371956 0.079 Uiso 1 1 calc R U . . .
C62 C 0.3529(5) 0.7729(4) 0.3413(3) 0.0584(14) Uani 1 1 d . U . . .
C63 C 0.4592(5) 0.5783(5) 0.3967(2) 0.0548(14) Uani 1 1 d . U . . .
C64 C 0.3832(5) 0.5242(4) 0.3867(3) 0.0589(18) Uani 1 1 d . U . . .
H64A H 0.371966 0.541564 0.354865 0.088 Uiso 1 1 calc R U . . .
H64B H 0.325069 0.527522 0.408362 0.088 Uiso 1 1 calc R U . . .
H64C H 0.404052 0.469051 0.390497 0.088 Uiso 1 1 calc R U . . .
C65 C 0.5550(5) 0.5675(5) 0.3685(2) 0.0598(18) Uani 1 1 d . U . . .
H65A H 0.601459 0.602964 0.375812 0.090 Uiso 1 1 calc R U . . .
H65B H 0.551490 0.580489 0.335355 0.090 Uiso 1 1 calc R U . . .
H65C H 0.573700 0.512063 0.376148 0.090 Uiso 1 1 calc R U . . .
C66 C 0.4667(6) 0.5527(5) 0.4478(3) 0.072(2) Uani 1 1 d . U . . .
H66A H 0.483782 0.496572 0.453505 0.109 Uiso 1 1 calc R U . . .
H66B H 0.406190 0.559440 0.466831 0.109 Uiso 1 1 calc R U . . .
H66C H 0.514895 0.585589 0.455766 0.109 Uiso 1 1 calc R U . . .
C67 C 0.2925(6) 0.8006(5) 0.3040(3) 0.0653(16) Uani 1 1 d . U . . .
C68 C 0.2424(7) 0.8784(5) 0.3106(3) 0.084(2) Uani 1 1 d . U . . .
H68A H 0.289180 0.920882 0.308637 0.126 Uiso 1 1 calc R U . . .
H68B H 0.202203 0.870704 0.340976 0.126 Uiso 1 1 calc R U . . .
H68C H 0.204019 0.893271 0.286240 0.126 Uiso 1 1 calc R U . . .
C69 C 0.2168(5) 0.7366(5) 0.3076(3) 0.069(2) Uani 1 1 d . U . . .
H69A H 0.176014 0.753909 0.284652 0.104 Uiso 1 1 calc R U . . .
H69B H 0.179480 0.727938 0.338770 0.104 Uiso 1 1 calc R U . . .
H69C H 0.246445 0.686781 0.301742 0.104 Uiso 1 1 calc R U . . .
C70 C 0.3514(6) 0.8153(5) 0.2551(3) 0.068(2) Uani 1 1 d . U . . .
H70A H 0.401812 0.854458 0.253570 0.103 Uiso 1 1 calc R U . . .
H70B H 0.311243 0.835715 0.232263 0.103 Uiso 1 1 calc R U . . .
H70C H 0.378616 0.765193 0.248199 0.103 Uiso 1 1 calc R U . . .
C71 C 0.4259(5) 0.6537(4) 0.1408(2) 0.0525(14) Uani 1 1 d . U . . .
C72 C 0.3330(5) 0.6292(4) 0.1395(2) 0.0550(13) Uani 1 1 d . U . . .
C73 C 0.3101(6) 0.6186(5) 0.0976(3) 0.0692(16) Uani 1 1 d . U . . .
H73 H 0.247398 0.603589 0.096432 0.083 Uiso 1 1 calc R U . . .
C74 C 0.3753(6) 0.6292(6) 0.0572(3) 0.0795(18) Uani 1 1 d . U . . .
H74 H 0.359325 0.617602 0.029266 0.095 Uiso 1 1 calc R U . . .
C75 C 0.4647(6) 0.6571(6) 0.0586(3) 0.0782(18) Uani 1 1 d . U . . .
H75 H 0.508853 0.667320 0.030728 0.094 Uiso 1 1 calc R U . . .
C76 C 0.4918(5) 0.6706(5) 0.0991(3) 0.0667(15) Uani 1 1 d . U . . .
C77 C 0.2526(5) 0.6222(5) 0.1808(3) 0.0571(15) Uani 1 1 d . U . . .
C78 C 0.2141(6) 0.7048(5) 0.1831(3) 0.071(2) Uani 1 1 d . U . . .
H78A H 0.263348 0.739760 0.188509 0.106 Uiso 1 1 calc R U . . .
H78B H 0.160939 0.701140 0.208530 0.106 Uiso 1 1 calc R U . . .
H78C H 0.193329 0.726759 0.153780 0.106 Uiso 1 1 calc R U . . .
C79 C 0.1713(6) 0.5685(6) 0.1748(3) 0.084(2) Uani 1 1 d . U . . .
H79A H 0.139229 0.596016 0.150081 0.126 Uiso 1 1 calc R U . . .
H79B H 0.126730 0.556991 0.203841 0.126 Uiso 1 1 calc R U . . .
H79C H 0.196281 0.518533 0.166499 0.126 Uiso 1 1 calc R U . . .
C80 C 0.2794(5) 0.5862(4) 0.2282(2) 0.0586(18) Uani 1 1 d . U . . .
H80A H 0.313394 0.626482 0.239405 0.088 Uiso 1 1 calc R U . . .
H80B H 0.319542 0.540407 0.224806 0.088 Uiso 1 1 calc R U . . .
H80C H 0.222448 0.568701 0.250470 0.088 Uiso 1 1 calc R U . . .
C81 C 0.5921(6) 0.7031(6) 0.0975(3) 0.0774(18) Uani 1 1 d . U . . .
C82 C 0.5794(7) 0.7867(6) 0.1099(4) 0.104(3) Uani 1 1 d . U . . .
H82A H 0.640357 0.808576 0.112854 0.157 Uiso 1 1 calc R U . . .
H82B H 0.536515 0.783277 0.139408 0.157 Uiso 1 1 calc R U . . .
H82C H 0.553350 0.821609 0.085477 0.157 Uiso 1 1 calc R U . . .
C83 C 0.6510(7) 0.7143(7) 0.0485(3) 0.107(3) Uani 1 1 d . U . . .
H83A H 0.619663 0.751170 0.026954 0.161 Uiso 1 1 calc R U . . .
H83B H 0.657292 0.662673 0.038180 0.161 Uiso 1 1 calc R U . . .
H83C H 0.713287 0.736021 0.049131 0.161 Uiso 1 1 calc R U . . .
C84 C 0.6469(5) 0.6509(5) 0.1294(3) 0.073(2) Uani 1 1 d . U . . .
H84A H 0.709705 0.674609 0.126659 0.110 Uiso 1 1 calc R U . . .
H84B H 0.652303 0.597925 0.120859 0.110 Uiso 1 1 calc R U . . .
H84C H 0.614517 0.646196 0.161423 0.110 Uiso 1 1 calc R U . . .
K1 K 0.03996(10) 0.28751(10) 0.55257(5) 0.0554(4) Uani 1 1 d . . . . .
O7 O -0.0644(5) 0.4127(5) 0.5825(3) 0.122(2) Uani 1 1 d D U . . .
O8 O -0.1275(4) 0.3284(5) 0.5181(2) 0.1015(17) Uani 1 1 d D U . . .
O9 O 0.1435(4) 0.2690(3) 0.46758(19) 0.0749(14) Uani 1 1 d D U . . .
O10 O 0.2069(4) 0.3803(4) 0.5176(2) 0.0817(14) Uani 1 1 d D U . . .
O11 O 0.0927(5) 0.2152(5) 0.6346(3) 0.130(2) Uani 1 1 d D U . . .
O12 O 0.0008(5) 0.1219(5) 0.5872(3) 0.122(2) Uani 1 1 d D U . . .
N1 N 0.1174(6) 0.3904(6) 0.6107(3) 0.1204(19) Uani 1 1 d D U . . .
N2 N -0.0366(6) 0.1839(5) 0.4931(3) 0.1031(18) Uani 1 1 d D U . . .
C85 C 0.0423(8) 0.4330(8) 0.6332(4) 0.129(2) Uani 1 1 d D U . . .
H85A H 0.069507 0.473147 0.647991 0.154 Uiso 1 1 calc R U . . .
H85B H 0.003098 0.395058 0.657962 0.154 Uiso 1 1 calc R U . . .
C86 C -0.0176(8) 0.4734(7) 0.6009(5) 0.128(2) Uani 1 1 d D U . . .
H86A H -0.064936 0.505166 0.617264 0.154 Uiso 1 1 calc R U . . .
H86B H 0.021095 0.509922 0.575157 0.154 Uiso 1 1 calc R U . . .
C87 C -0.1274(8) 0.4405(7) 0.5525(4) 0.125(2) Uani 1 1 d D U . . .
H87A H -0.091917 0.467499 0.522512 0.150 Uiso 1 1 calc R U . . .
H87B H -0.168347 0.480164 0.565904 0.150 Uiso 1 1 calc R U . . .
C88 C -0.1864(7) 0.3751(7) 0.5446(4) 0.113(2) Uani 1 1 d D U . . .
H88A H -0.215171 0.342502 0.574485 0.136 Uiso 1 1 calc R U . . .
H88B H -0.237115 0.397046 0.527726 0.136 Uiso 1 1 calc R U . . .
C89 C -0.1781(6) 0.2621(7) 0.5112(4) 0.104(2) Uani 1 1 d D U . . .
H89A H -0.237234 0.279371 0.500159 0.125 Uiso 1 1 calc R U . . .
H89B H -0.193864 0.223667 0.540635 0.125 Uiso 1 1 calc R U . . .
C90 C -0.1175(7) 0.2241(7) 0.4758(4) 0.109(2) Uani 1 1 d D U . . .
H90A H -0.155765 0.184657 0.465590 0.130 Uiso 1 1 calc R U . . .
H90B H -0.094355 0.265426 0.448530 0.130 Uiso 1 1 calc R U . . .
C91 C 0.0348(7) 0.1758(6) 0.4536(3) 0.099(2) Uani 1 1 d D U . . .
H91A H 0.003853 0.159757 0.429191 0.118 Uiso 1 1 calc R U . . .
H91B H 0.077202 0.132755 0.463446 0.118 Uiso 1 1 calc R U . . .
C92 C 0.0919(6) 0.2504(6) 0.4337(3) 0.0874(19) Uani 1 1 d D U . . .
H92A H 0.135545 0.242672 0.405559 0.105 Uiso 1 1 calc R U . . .
H92B H 0.050361 0.294744 0.424898 0.105 Uiso 1 1 calc R U . . .
C93 C 0.2145(6) 0.3286(5) 0.4483(3) 0.0774(18) Uani 1 1 d D U . . .
H93A H 0.185452 0.377988 0.434775 0.093 Uiso 1 1 calc R U . . .
H93B H 0.258178 0.310269 0.423212 0.093 Uiso 1 1 calc R U . . .
C94 C 0.2663(6) 0.3451(6) 0.4842(3) 0.0815(18) Uani 1 1 d D U . . .
H94A H 0.290808 0.294911 0.499540 0.098 Uiso 1 1 calc R U . . .
H94B H 0.320292 0.381661 0.469873 0.098 Uiso 1 1 calc R U . . .
C95 C 0.2564(6) 0.4036(7) 0.5508(3) 0.098(2) Uani 1 1 d D U . . .
H95A H 0.309698 0.439933 0.535037 0.117 Uiso 1 1 calc R U . . .
H95B H 0.281303 0.356236 0.568859 0.117 Uiso 1 1 calc R U . . .
C96 C 0.1898(7) 0.4448(7) 0.5820(4) 0.110(2) Uani 1 1 d D U . . .
H96A H 0.224976 0.469170 0.602236 0.132 Uiso 1 1 calc R U . . .
H96B H 0.159891 0.488211 0.563120 0.132 Uiso 1 1 calc R U . . .
C97 C 0.1543(8) 0.3365(8) 0.6480(4) 0.130(2) Uani 1 1 d D U . . .
H97A H 0.160796 0.365845 0.673312 0.156 Uiso 1 1 calc R U . . .
H97B H 0.217398 0.319163 0.635703 0.156 Uiso 1 1 calc R U . . .
C98 C 0.0910(9) 0.2641(8) 0.6672(4) 0.135(2) Uani 1 1 d D U . . .
H98A H 0.111930 0.234227 0.695317 0.162 Uiso 1 1 calc R U . . .
H98B H 0.026058 0.281132 0.676130 0.162 Uiso 1 1 calc R U . . .
C99 C 0.0489(8) 0.1408(7) 0.6563(4) 0.133(3) Uani 1 1 d D U . . .
H99A H -0.017912 0.147845 0.668507 0.160 Uiso 1 1 calc R U . . .
H99B H 0.080461 0.116050 0.682207 0.160 Uiso 1 1 calc R U . . .
C100 C 0.0572(8) 0.0920(8) 0.6211(4) 0.134(3) Uani 1 1 d D U . . .
H10D H 0.123600 0.091615 0.606187 0.161 Uiso 1 1 calc R U . . .
H10E H 0.037013 0.036573 0.635467 0.161 Uiso 1 1 calc R U . . .
C101 C -0.0002(8) 0.0763(7) 0.5524(4) 0.123(2) Uani 1 1 d D U . . .
H10F H -0.018348 0.020454 0.566905 0.148 Uiso 1 1 calc R U . . .
H10G H 0.063589 0.076503 0.534267 0.148 Uiso 1 1 calc R U . . .
C102 C -0.0657(8) 0.1070(7) 0.5215(4) 0.116(2) Uani 1 1 d D U . . .
H10H H -0.072315 0.068246 0.500931 0.139 Uiso 1 1 calc R U . . .
H10I H -0.127965 0.111801 0.540215 0.139 Uiso 1 1 calc R U . . .
K2 K 0.05990(11) 0.28792(10) 0.02524(6) 0.0605(4) Uani 1 1 d . . . . .
O13 O 0.1073(6) 0.1413(6) 0.0002(3) 0.134(2) Uani 1 1 d D U . . .
O14 O 0.1807(6) 0.1953(6) 0.0730(3) 0.129(2) Uani 1 1 d D U . . .
O15 O -0.0502(5) 0.3376(5) 0.1025(3) 0.121(2) Uani 1 1 d D U . . .
O16 O -0.1354(5) 0.2542(5) 0.0468(3) 0.121(2) Uani 1 1 d D U . . .
O17 O 0.0489(6) 0.3927(6) -0.0603(3) 0.143(2) Uani 1 1 d D U . . .
O18 O 0.1627(7) 0.4335(6) -0.0018(3) 0.147(2) Uani 1 1 d D U . . .
N3 N -0.0435(8) 0.2316(8) -0.0437(4) 0.149(2) Uani 1 1 d D U . . .
N4 N 0.1564(7) 0.3574(7) 0.0928(4) 0.140(2) Uani 1 1 d D U . . .
C103 C 0.0115(10) 0.1695(9) -0.0602(5) 0.146(3) Uani 1 1 d D U . . .
H10J H 0.069125 0.193392 -0.080678 0.175 Uiso 1 1 calc R U . . .
H10K H -0.024502 0.142494 -0.078978 0.175 Uiso 1 1 calc R U . . .
C104 C 0.0386(9) 0.1089(8) -0.0222(5) 0.142(3) Uani 1 1 d D U . . .
H10L H -0.017858 0.090559 0.000919 0.170 Uiso 1 1 calc DR U . . .
H10M H 0.064671 0.062285 -0.035136 0.170 Uiso 1 1 calc R U . . .
C105 C 0.1404(10) 0.0912(8) 0.0359(5) 0.138(3) Uani 1 1 d D U . . .
H10N H 0.167346 0.043907 0.024035 0.166 Uiso 1 1 calc R U . . .
H10O H 0.086855 0.072515 0.060792 0.166 Uiso 1 1 calc R U . . .
C106 C 0.2107(9) 0.1282(8) 0.0554(5) 0.137(3) Uani 1 1 d D U . . .
H10P H 0.230445 0.088834 0.080521 0.165 Uiso 1 1 calc R U . . .
H10Q H 0.266384 0.142973 0.031130 0.165 Uiso 1 1 calc R U . . .
C107 C 0.2497(9) 0.2354(8) 0.0914(5) 0.137(3) Uani 1 1 d D U . . .
H10R H 0.281238 0.196239 0.112258 0.164 Uiso 1 1 calc R U . . .
H10S H 0.297795 0.262382 0.065871 0.164 Uiso 1 1 calc R U . . .
C108 C 0.2030(10) 0.2933(8) 0.1169(5) 0.142(3) Uani 1 1 d D U . . .
H10T H 0.156088 0.264015 0.142235 0.170 Uiso 1 1 calc R U . . .
H10U H 0.250270 0.316886 0.131545 0.170 Uiso 1 1 calc R U . . .
C109 C 0.0828(8) 0.3940(8) 0.1229(5) 0.137(2) Uani 1 1 d D U . . .
H10V H 0.064492 0.444924 0.105368 0.165 Uiso 1 1 calc R U . . .
H10W H 0.108826 0.406090 0.149859 0.165 Uiso 1 1 calc R U . . .
C110 C -0.0013(8) 0.3411(8) 0.1397(4) 0.132(2) Uani 1 1 d D U . . .
H11A H 0.017710 0.287052 0.152510 0.158 Uiso 1 1 calc R U . . .
H11B H -0.042656 0.361907 0.164669 0.158 Uiso 1 1 calc R U . . .
C111 C -0.1342(7) 0.2935(8) 0.1181(4) 0.122(2) Uani 1 1 d D U . . .
H11C H -0.172424 0.316882 0.142937 0.146 Uiso 1 1 calc R U . . .
H11D H -0.120368 0.238087 0.131185 0.146 Uiso 1 1 calc R U . . .
C112 C -0.1879(7) 0.2930(8) 0.0799(4) 0.124(2) Uani 1 1 d D U . . .
H11E H -0.249020 0.264792 0.091944 0.148 Uiso 1 1 calc R U . . .
H11F H -0.199825 0.348339 0.065725 0.148 Uiso 1 1 calc R U . . .
C113 C -0.1850(8) 0.2533(9) 0.0090(4) 0.137(2) Uani 1 1 d D U . . .
H11G H -0.185853 0.307724 -0.009251 0.165 Uiso 1 1 calc R U . . .
H11H H -0.250673 0.234548 0.020874 0.165 Uiso 1 1 calc R U . . .
C114 C -0.1377(8) 0.1997(9) -0.0203(5) 0.146(3) Uani 1 1 d D U . . .
H11I H -0.176313 0.192171 -0.043855 0.175 Uiso 1 1 calc R U . . .
H11J H -0.131279 0.147018 -0.000943 0.175 Uiso 1 1 calc DR U . . .
C115 C -0.0421(10) 0.2961(9) -0.0834(5) 0.154(3) Uani 1 1 d D U . . .
H11K H -0.098709 0.328039 -0.077649 0.184 Uiso 1 1 calc R U . . .
H11L H -0.046245 0.272316 -0.111095 0.184 Uiso 1 1 calc R U . . .
C116 C 0.0403(10) 0.3498(9) -0.0938(5) 0.150(3) Uani 1 1 d D U . . .
H11M H 0.097185 0.317856 -0.098845 0.180 Uiso 1 1 calc R U . . .
H11N H 0.037458 0.387081 -0.123034 0.180 Uiso 1 1 calc R U . . .
C117 C 0.1218(10) 0.4492(9) -0.0740(5) 0.147(3) Uani 1 1 d D U . . .
H11O H 0.106015 0.490140 -0.099453 0.177 Uiso 1 1 calc R U . . .
H11P H 0.179423 0.423055 -0.086162 0.177 Uiso 1 1 calc R U . . .
C118 C 0.1395(10) 0.4868(9) -0.0374(5) 0.150(3) Uani 1 1 d D U . . .
H11Q H 0.191370 0.526736 -0.049030 0.180 Uiso 1 1 calc R U . . .
H11R H 0.082985 0.515220 -0.026106 0.180 Uiso 1 1 calc R U . . .
C119 C 0.1929(10) 0.4730(9) 0.0315(5) 0.151(3) Uani 1 1 d D U . . .
H11S H 0.140032 0.501085 0.046718 0.181 Uiso 1 1 calc R U . . .
H11T H 0.243245 0.512747 0.016370 0.181 Uiso 1 1 calc R U . . .
C120 C 0.2277(9) 0.4136(9) 0.0655(5) 0.148(3) Uani 1 1 d D U . . .
H12D H 0.277544 0.383758 0.049315 0.177 Uiso 1 1 calc R U . . .
H12E H 0.256460 0.441071 0.086730 0.177 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S1 2.6668(16) . ?
U1 O1 2.250(4) . ?
U1 O2 2.250(4) . ?
U1 O3 2.236(4) . ?
U2 S1 2.6612(16) . ?
U2 O4 2.238(4) . ?
U2 O5 2.238(4) . ?
U2 O6 2.246(4) . ?
O1 C1 1.336(7) . ?
O2 C15 1.337(7) . ?
O3 C29 1.327(8) . ?
O4 C43 1.340(7) . ?
O5 C57 1.341(8) . ?
O6 C71 1.344(8) . ?
C1 C2 1.432(9) . ?
C1 C6 1.412(9) . ?
C2 C3 1.390(9) . ?
C2 C7 1.539(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(10) . ?
C6 C11 1.548(10) . ?
C7 C8 1.542(9) . ?
C7 C9 1.541(9) . ?
C7 C10 1.522(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(11) . ?
C11 C13 1.513(12) . ?
C11 C14 1.543(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.418(10) . ?
C15 C20 1.431(9) . ?
C16 C17 1.391(10) . ?
C16 C21 1.530(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(10) . ?
C20 C25 1.520(11) . ?
C21 C22 1.510(11) . ?
C21 C23 1.524(10) . ?
C21 C24 1.535(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.546(10) . ?
C25 C27 1.539(10) . ?
C25 C28 1.527(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.407(11) . ?
C29 C34 1.425(11) . ?
C30 C31 1.404(12) . ?
C30 C35 1.540(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.417(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.342(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(11) . ?
C34 C39 1.520(11) . ?
C35 C36 1.550(13) . ?
C35 C37 1.499(15) . ?
C35 C38 1.545(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(12) . ?
C39 C41 1.502(12) . ?
C39 C42 1.507(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.425(9) . ?
C43 C48 1.430(9) . ?
C44 C45 1.401(9) . ?
C44 C49 1.533(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.348(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(10) . ?
C48 C53 1.543(11) . ?
C49 C50 1.538(9) . ?
C49 C51 1.525(9) . ?
C49 C52 1.540(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.542(12) . ?
C53 C55 1.522(11) . ?
C53 C56 1.491(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.415(10) . ?
C57 C62 1.428(9) . ?
C58 C59 1.399(10) . ?
C58 C63 1.545(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.369(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(10) . ?
C62 C67 1.532(11) . ?
C63 C64 1.535(10) . ?
C63 C65 1.526(9) . ?
C63 C66 1.525(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.536(10) . ?
C67 C69 1.526(11) . ?
C67 C70 1.541(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.416(10) . ?
C71 C76 1.421(10) . ?
C72 C73 1.380(10) . ?
C72 C77 1.535(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(11) . ?
C76 C81 1.544(11) . ?
C77 C78 1.521(10) . ?
C77 C79 1.545(10) . ?
C77 C80 1.544(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.538(14) . ?
C81 C83 1.545(12) . ?
C81 C84 1.503(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
K1 O7 2.800(8) . ?
K1 O8 2.818(6) . ?
K1 O9 2.787(5) . ?
K1 O10 2.835(6) . ?
K1 O11 2.754(7) . ?
K1 O12 2.855(8) . ?
K1 N1 3.004(9) . ?
K1 N2 3.036(8) . ?
O7 C86 1.466(11) . ?
O7 C87 1.401(11) . ?
O8 C88 1.405(10) . ?
O8 C89 1.412(10) . ?
O9 C92 1.425(9) . ?
O9 C93 1.423(8) . ?
O10 C94 1.418(9) . ?
O10 C95 1.418(9) . ?
O11 C98 1.383(12) . ?
O11 C99 1.417(11) . ?
O12 C100 1.423(11) . ?
O12 C101 1.401(12) . ?
N1 C85 1.443(12) . ?
N1 C96 1.457(11) . ?
N1 C97 1.480(12) . ?
N2 C90 1.472(11) . ?
N2 C91 1.457(10) . ?
N2 C102 1.451(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.479(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.480(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.493(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.494(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.466(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.489(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.509(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.435(13) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.458(12) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
K2 O13 2.784(9) . ?
K2 O14 2.750(8) . ?
K2 O15 2.831(7) . ?
K2 O16 2.829(7) . ?
K2 O17 2.866(9) . ?
K2 O18 2.819(10) . ?
K2 N3 3.010(11) . ?
K2 N4 3.022(11) . ?
O13 C104 1.444(12) . ?
O13 C105 1.388(12) . ?
O14 C106 1.380(12) . ?
O14 C107 1.440(12) . ?
O15 C110 1.414(11) . ?
O15 C111 1.398(10) . ?
O16 C112 1.402(11) . ?
O16 C113 1.430(11) . ?
O17 C116 1.355(12) . ?
O17 C117 1.390(12) . ?
O18 C118 1.354(12) . ?
O18 C119 1.415(12) . ?
N3 C103 1.430(13) . ?
N3 C114 1.482(12) . ?
N3 C115 1.461(13) . ?
N4 C108 1.428(13) . ?
N4 C109 1.486(12) . ?
N4 C120 1.449(12) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 C104 1.491(13) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 C106 1.448(13) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C107 C108 1.447(13) . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 H10W 0.9900 . ?
C109 C110 1.481(12) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.475(12) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.464(13) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.463(13) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.415(13) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C119 C120 1.450(13) . ?
C120 H12D 0.9900 . ?
C120 H12E 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
O1 U1 S1 108.18(11) . . ?
O1 U1 O2 107.21(15) . . ?
O2 U1 S1 109.36(11) . . ?
O3 U1 S1 108.46(11) . . ?
O3 U1 O1 117.50(15) . . ?
O3 U1 O2 105.93(16) . . ?
O4 U2 S1 106.14(11) . . ?
O4 U2 O5 106.36(16) . . ?
O4 U2 O6 111.05(15) . . ?
O5 U2 S1 109.21(11) . . ?
O5 U2 O6 112.79(16) . . ?
O6 U2 S1 110.97(12) . . ?
U2 S1 U1 173.56(7) . . ?
C1 O1 U1 175.5(4) . . ?
C15 O2 U1 154.2(4) . . ?
C29 O3 U1 152.1(5) . . ?
C43 O4 U2 167.8(4) . . ?
C57 O5 U2 154.9(4) . . ?
C71 O6 U2 153.1(4) . . ?
O1 C1 C2 120.7(6) . . ?
O1 C1 C6 120.5(6) . . ?
C6 C1 C2 118.8(6) . . ?
C1 C2 C7 122.5(5) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 C7 118.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(7) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 122.9(7) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C11 122.7(6) . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 C11 118.5(7) . . ?
C2 C7 C8 112.3(6) . . ?
C9 C7 C2 110.7(5) . . ?
C9 C7 C8 107.2(6) . . ?
C10 C7 C2 110.8(6) . . ?
C10 C7 C8 106.7(6) . . ?
C10 C7 C9 109.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 112.2(6) . . ?
C12 C11 C14 105.9(7) . . ?
C13 C11 C6 109.3(7) . . ?
C13 C11 C12 108.1(7) . . ?
C13 C11 C14 111.4(7) . . ?
C14 C11 C6 109.9(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 120.0(6) . . ?
O2 C15 C20 120.2(7) . . ?
C16 C15 C20 119.8(6) . . ?
C15 C16 C21 122.2(6) . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 C21 120.4(7) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 C16 122.8(8) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.9(8) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C25 122.6(6) . . ?
C19 C20 C15 117.7(7) . . ?
C19 C20 C25 119.7(7) . . ?
C22 C21 C16 110.8(7) . . ?
C22 C21 C23 110.6(6) . . ?
C22 C21 C24 107.2(7) . . ?
C23 C21 C16 110.5(6) . . ?
C23 C21 C24 106.2(7) . . ?
C24 C21 C16 111.3(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 111.3(6) . . ?
C20 C25 C27 109.2(6) . . ?
C20 C25 C28 113.3(7) . . ?
C27 C25 C26 110.0(7) . . ?
C28 C25 C26 107.4(6) . . ?
C28 C25 C27 105.5(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 119.2(7) . . ?
O3 C29 C34 120.6(7) . . ?
C30 C29 C34 120.2(7) . . ?
C29 C30 C31 117.3(9) . . ?
C29 C30 C35 122.6(8) . . ?
C31 C30 C35 120.1(8) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(9) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(10) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(10) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C39 124.3(7) . . ?
C33 C34 C29 118.9(8) . . ?
C33 C34 C39 116.7(8) . . ?
C30 C35 C36 110.1(9) . . ?
C30 C35 C38 112.7(9) . . ?
C37 C35 C30 108.3(8) . . ?
C37 C35 C36 111.0(9) . . ?
C37 C35 C38 108.3(10) . . ?
C38 C35 C36 106.4(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C40 106.5(7) . . ?
C41 C39 C34 114.2(8) . . ?
C41 C39 C40 105.8(8) . . ?
C41 C39 C42 105.9(7) . . ?
C42 C39 C34 114.5(7) . . ?
C42 C39 C40 109.6(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 119.6(6) . . ?
O4 C43 C48 119.9(6) . . ?
C44 C43 C48 120.6(6) . . ?
C43 C44 C49 123.9(6) . . ?
C45 C44 C43 116.9(6) . . ?
C45 C44 C49 119.2(6) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.0(8) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(7) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.2(7) . . ?
C48 C47 H47 118.4 . . ?
C43 C48 C53 122.6(6) . . ?
C47 C48 C43 117.2(7) . . ?
C47 C48 C53 120.2(7) . . ?
C50 C49 C44 111.0(6) . . ?
C50 C49 C52 106.6(6) . . ?
C51 C49 C44 111.0(6) . . ?
C51 C49 C50 109.0(5) . . ?
C51 C49 C52 106.8(6) . . ?
C52 C49 C44 112.2(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 C54 107.9(8) . . ?
C55 C53 C48 112.5(7) . . ?
C55 C53 C54 105.9(8) . . ?
C56 C53 C48 110.8(7) . . ?
C56 C53 C54 112.0(8) . . ?
C56 C53 C55 107.6(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C57 C58 120.4(6) . . ?
O5 C57 C62 120.7(6) . . ?
C58 C57 C62 118.9(6) . . ?
C57 C58 C63 121.4(6) . . ?
C59 C58 C57 118.2(7) . . ?
C59 C58 C63 120.3(7) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 C58 122.2(8) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.7(8) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.4(7) . . ?
C62 C61 H61 118.8 . . ?
C57 C62 C67 122.3(6) . . ?
C61 C62 C57 117.7(7) . . ?
C61 C62 C67 119.9(7) . . ?
C64 C63 C58 109.7(6) . . ?
C65 C63 C58 110.0(6) . . ?
C65 C63 C64 112.0(6) . . ?
C65 C63 C66 107.6(6) . . ?
C66 C63 C58 110.9(6) . . ?
C66 C63 C64 106.5(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 C68 112.4(7) . . ?
C62 C67 C70 111.7(6) . . ?
C68 C67 C70 107.1(7) . . ?
C69 C67 C62 108.1(7) . . ?
C69 C67 C68 107.3(7) . . ?
C69 C67 C70 110.1(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O6 C71 C72 120.4(6) . . ?
O6 C71 C76 119.8(6) . . ?
C72 C71 C76 119.8(7) . . ?
C71 C72 C77 123.9(6) . . ?
C73 C72 C71 118.6(7) . . ?
C73 C72 C77 117.1(7) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.3(8) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.9 . . ?
C73 C74 C75 118.3(8) . . ?
C75 C74 H74 120.9 . . ?
C74 C75 H75 118.8 . . ?
C76 C75 C74 122.4(8) . . ?
C76 C75 H75 118.8 . . ?
C71 C76 C81 122.6(7) . . ?
C75 C76 C71 118.3(7) . . ?
C75 C76 C81 119.1(7) . . ?
C72 C77 C79 111.3(7) . . ?
C72 C77 C80 115.0(6) . . ?
C78 C77 C72 108.4(6) . . ?
C78 C77 C79 107.4(7) . . ?
C78 C77 C80 109.0(6) . . ?
C80 C77 C79 105.4(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 C83 112.6(8) . . ?
C82 C81 C76 105.3(7) . . ?
C82 C81 C83 106.5(8) . . ?
C84 C81 C76 113.5(7) . . ?
C84 C81 C82 111.9(8) . . ?
C84 C81 C83 106.9(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O7 K1 O8 60.9(2) . . ?
O7 K1 O10 95.2(2) . . ?
O7 K1 O12 125.5(2) . . ?
O7 K1 N1 59.6(3) . . ?
O7 K1 N2 120.7(2) . . ?
O8 K1 O10 120.8(2) . . ?
O8 K1 O12 99.4(2) . . ?
O8 K1 N1 120.0(3) . . ?
O8 K1 N2 60.2(2) . . ?
O9 K1 O7 133.1(2) . . ?
O9 K1 O8 95.55(19) . . ?
O9 K1 O10 60.83(16) . . ?
O9 K1 O12 96.4(2) . . ?
O9 K1 N1 119.7(2) . . ?
O9 K1 N2 59.75(18) . . ?
O10 K1 O12 134.1(2) . . ?
O10 K1 N1 59.3(2) . . ?
O10 K1 N2 120.20(19) . . ?
O11 K1 O7 100.2(3) . . ?
O11 K1 O8 137.9(2) . . ?
O11 K1 O9 120.9(2) . . ?
O11 K1 O10 96.8(2) . . ?
O11 K1 O12 59.2(3) . . ?
O11 K1 N1 61.6(3) . . ?
O11 K1 N2 118.6(3) . . ?
O12 K1 N1 120.3(3) . . ?
O12 K1 N2 59.9(2) . . ?
N1 K1 N2 179.4(2) . . ?
C86 O7 K1 119.3(6) . . ?
C87 O7 K1 111.1(7) . . ?
C87 O7 C86 116.3(10) . . ?
C88 O8 K1 113.6(6) . . ?
C88 O8 C89 110.3(7) . . ?
C89 O8 K1 113.4(6) . . ?
C92 O9 K1 116.7(4) . . ?
C93 O9 K1 115.1(4) . . ?
C93 O9 C92 112.0(6) . . ?
C94 O10 K1 111.2(4) . . ?
C95 O10 K1 116.7(5) . . ?
C95 O10 C94 112.0(7) . . ?
C98 O11 K1 114.4(8) . . ?
C98 O11 C99 109.2(9) . . ?
C99 O11 K1 117.4(6) . . ?
C100 O12 K1 111.1(7) . . ?
C101 O12 K1 113.7(6) . . ?
C101 O12 C100 115.0(10) . . ?
C85 N1 K1 109.6(7) . . ?
C85 N1 C96 111.4(10) . . ?
C85 N1 C97 106.4(10) . . ?
C96 N1 K1 110.0(6) . . ?
C96 N1 C97 112.0(9) . . ?
C97 N1 K1 107.2(7) . . ?
C90 N2 K1 107.9(6) . . ?
C91 N2 K1 109.7(6) . . ?
C91 N2 C90 108.7(8) . . ?
C102 N2 K1 108.8(6) . . ?
C102 N2 C90 110.3(8) . . ?
C102 N2 C91 111.5(8) . . ?
N1 C85 H85A 109.0 . . ?
N1 C85 H85B 109.0 . . ?
N1 C85 C86 112.8(10) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
O7 C86 C85 108.5(10) . . ?
O7 C86 H86A 110.0 . . ?
O7 C86 H86B 110.0 . . ?
C85 C86 H86A 110.0 . . ?
C85 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
O7 C87 H87A 109.2 . . ?
O7 C87 H87B 109.2 . . ?
O7 C87 C88 112.0(10) . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
O8 C88 C87 107.1(8) . . ?
O8 C88 H88A 110.3 . . ?
O8 C88 H88B 110.3 . . ?
C87 C88 H88A 110.3 . . ?
C87 C88 H88B 110.3 . . ?
H88A C88 H88B 108.5 . . ?
O8 C89 H89A 110.2 . . ?
O8 C89 H89B 110.2 . . ?
O8 C89 C90 107.5(8) . . ?
H89A C89 H89B 108.5 . . ?
C90 C89 H89A 110.2 . . ?
C90 C89 H89B 110.2 . . ?
N2 C90 C89 113.2(9) . . ?
N2 C90 H90A 108.9 . . ?
N2 C90 H90B 108.9 . . ?
C89 C90 H90A 108.9 . . ?
C89 C90 H90B 108.9 . . ?
H90A C90 H90B 107.8 . . ?
N2 C91 H91A 108.8 . . ?
N2 C91 H91B 108.8 . . ?
N2 C91 C92 113.6(8) . . ?
H91A C91 H91B 107.7 . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
O9 C92 C91 108.7(8) . . ?
O9 C92 H92A 110.0 . . ?
O9 C92 H92B 110.0 . . ?
C91 C92 H92A 110.0 . . ?
C91 C92 H92B 110.0 . . ?
H92A C92 H92B 108.3 . . ?
O9 C93 H93A 109.6 . . ?
O9 C93 H93B 109.6 . . ?
O9 C93 C94 110.1(7) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.6 . . ?
C94 C93 H93B 109.6 . . ?
O10 C94 C93 110.2(7) . . ?
O10 C94 H94A 109.6 . . ?
O10 C94 H94B 109.6 . . ?
C93 C94 H94A 109.6 . . ?
C93 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
O10 C95 H95A 110.1 . . ?
O10 C95 H95B 110.1 . . ?
O10 C95 C96 107.8(8) . . ?
H95A C95 H95B 108.5 . . ?
C96 C95 H95A 110.1 . . ?
C96 C95 H95B 110.1 . . ?
N1 C96 C95 111.9(9) . . ?
N1 C96 H96A 109.2 . . ?
N1 C96 H96B 109.2 . . ?
C95 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
N1 C97 H97A 109.2 . . ?
N1 C97 H97B 109.2 . . ?
N1 C97 C98 111.8(9) . . ?
H97A C97 H97B 107.9 . . ?
C98 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
O11 C98 C97 110.5(10) . . ?
O11 C98 H98A 109.6 . . ?
O11 C98 H98B 109.6 . . ?
C97 C98 H98A 109.6 . . ?
C97 C98 H98B 109.6 . . ?
H98A C98 H98B 108.1 . . ?
O11 C99 H99A 110.5 . . ?
O11 C99 H99B 110.5 . . ?
O11 C99 C100 106.2(10) . . ?
H99A C99 H99B 108.7 . . ?
C100 C99 H99A 110.5 . . ?
C100 C99 H99B 110.5 . . ?
O12 C100 C99 110.2(11) . . ?
O12 C100 H10D 109.6 . . ?
O12 C100 H10E 109.6 . . ?
C99 C100 H10D 109.6 . . ?
C99 C100 H10E 109.6 . . ?
H10D C100 H10E 108.1 . . ?
O12 C101 H10F 109.3 . . ?
O12 C101 H10G 109.3 . . ?
O12 C101 C102 111.6(11) . . ?
H10F C101 H10G 108.0 . . ?
C102 C101 H10F 109.3 . . ?
C102 C101 H10G 109.3 . . ?
N2 C102 C101 113.4(9) . . ?
N2 C102 H10H 108.9 . . ?
N2 C102 H10I 108.9 . . ?
C101 C102 H10H 108.9 . . ?
C101 C102 H10I 108.9 . . ?
H10H C102 H10I 107.7 . . ?
O13 K2 O15 135.0(3) . . ?
O13 K2 O16 95.4(3) . . ?
O13 K2 O17 105.0(3) . . ?
O13 K2 O18 128.0(3) . . ?
O13 K2 N3 62.3(3) . . ?
O13 K2 N4 122.2(3) . . ?
O14 K2 O13 62.0(3) . . ?
O14 K2 O15 97.2(3) . . ?
O14 K2 O16 120.0(3) . . ?
O14 K2 O17 143.2(3) . . ?
O14 K2 O18 101.2(3) . . ?
O14 K2 N3 123.8(3) . . ?
O14 K2 N4 60.9(3) . . ?
O15 K2 O16 59.1(2) . . ?
O15 K2 O17 112.8(3) . . ?
O15 K2 N3 117.0(3) . . ?
O15 K2 N4 60.8(3) . . ?
O16 K2 O17 94.3(3) . . ?
O16 K2 N3 59.2(3) . . ?
O16 K2 N4 119.4(3) . . ?
O17 K2 N3 61.0(3) . . ?
O17 K2 N4 115.5(3) . . ?
O18 K2 O15 93.4(3) . . ?
O18 K2 O16 131.4(3) . . ?
O18 K2 O17 57.9(3) . . ?
O18 K2 N3 118.4(3) . . ?
O18 K2 N4 58.7(3) . . ?
N3 K2 N4 175.4(3) . . ?
C104 O13 K2 113.7(7) . . ?
C105 O13 K2 110.9(7) . . ?
C105 O13 C104 117.8(11) . . ?
C106 O14 K2 115.3(7) . . ?
C106 O14 C107 115.5(10) . . ?
C107 O14 K2 117.7(7) . . ?
C110 O15 K2 114.1(7) . . ?
C111 O15 K2 113.0(6) . . ?
C111 O15 C110 110.8(9) . . ?
C112 O16 K2 117.5(6) . . ?
C112 O16 C113 109.9(9) . . ?
C113 O16 K2 117.5(7) . . ?
C116 O17 K2 110.1(9) . . ?
C116 O17 C117 112.2(11) . . ?
C117 O17 K2 113.9(8) . . ?
C118 O18 K2 118.3(9) . . ?
C118 O18 C119 110.6(12) . . ?
C119 O18 K2 120.9(8) . . ?
C103 N3 K2 105.5(8) . . ?
C103 N3 C114 110.1(12) . . ?
C103 N3 C115 106.7(12) . . ?
C114 N3 K2 109.6(8) . . ?
C115 N3 K2 108.6(8) . . ?
C115 N3 C114 115.8(12) . . ?
C108 N4 K2 106.5(8) . . ?
C108 N4 C109 114.2(11) . . ?
C108 N4 C120 107.6(11) . . ?
C109 N4 K2 107.1(7) . . ?
C120 N4 K2 107.0(8) . . ?
C120 N4 C109 113.9(11) . . ?
N3 C103 H10J 108.9 . . ?
N3 C103 H10K 108.9 . . ?
N3 C103 C104 113.3(11) . . ?
H10J C103 H10K 107.7 . . ?
C104 C103 H10J 108.9 . . ?
C104 C103 H10K 108.9 . . ?
O13 C104 C103 111.3(12) . . ?
O13 C104 H10L 109.4 . . ?
O13 C104 H10M 109.4 . . ?
C103 C104 H10L 109.4 . . ?
C103 C104 H10M 109.4 . . ?
H10L C104 H10M 108.0 . . ?
O13 C105 H10N 108.8 . . ?
O13 C105 H10O 108.8 . . ?
O13 C105 C106 113.8(12) . . ?
H10N C105 H10O 107.7 . . ?
C106 C105 H10N 108.8 . . ?
C106 C105 H10O 108.8 . . ?
O14 C106 C105 113.8(11) . . ?
O14 C106 H10P 108.8 . . ?
O14 C106 H10Q 108.8 . . ?
C105 C106 H10P 108.8 . . ?
C105 C106 H10Q 108.8 . . ?
H10P C106 H10Q 107.7 . . ?
O14 C107 H10R 110.0 . . ?
O14 C107 H10S 110.0 . . ?
H10R C107 H10S 108.4 . . ?
C108 C107 O14 108.6(11) . . ?
C108 C107 H10R 110.0 . . ?
C108 C107 H10S 110.0 . . ?
N4 C108 C107 119.1(12) . . ?
N4 C108 H10T 107.5 . . ?
N4 C108 H10U 107.5 . . ?
C107 C108 H10T 107.5 . . ?
C107 C108 H10U 107.5 . . ?
H10T C108 H10U 107.0 . . ?
N4 C109 H10V 109.2 . . ?
N4 C109 H10W 109.2 . . ?
N4 C109 C110 112.0(10) . . ?
H10V C109 H10W 107.9 . . ?
C110 C109 H10V 109.2 . . ?
C110 C109 H10W 109.2 . . ?
O15 C110 C109 109.5(10) . . ?
O15 C110 H11A 109.8 . . ?
O15 C110 H11B 109.8 . . ?
C109 C110 H11A 109.8 . . ?
C109 C110 H11B 109.8 . . ?
H11A C110 H11B 108.2 . . ?
O15 C111 H11C 109.4 . . ?
O15 C111 H11D 109.4 . . ?
O15 C111 C112 111.1(10) . . ?
H11C C111 H11D 108.0 . . ?
C112 C111 H11C 109.4 . . ?
C112 C111 H11D 109.4 . . ?
O16 C112 C111 108.4(10) . . ?
O16 C112 H11E 110.0 . . ?
O16 C112 H11F 110.0 . . ?
C111 C112 H11E 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
O16 C113 H11G 110.0 . . ?
O16 C113 H11H 110.0 . . ?
O16 C113 C114 108.4(11) . . ?
H11G C113 H11H 108.4 . . ?
C114 C113 H11G 110.0 . . ?
C114 C113 H11H 110.0 . . ?
N3 C114 H11I 109.3 . . ?
N3 C114 H11J 109.3 . . ?
C113 C114 N3 111.6(11) . . ?
C113 C114 H11I 109.3 . . ?
C113 C114 H11J 109.3 . . ?
H11I C114 H11J 108.0 . . ?
N3 C115 H11K 108.4 . . ?
N3 C115 H11L 108.4 . . ?
N3 C115 C116 115.5(12) . . ?
H11K C115 H11L 107.5 . . ?
C116 C115 H11K 108.4 . . ?
C116 C115 H11L 108.4 . . ?
O17 C116 C115 114.5(13) . . ?
O17 C116 H11M 108.6 . . ?
O17 C116 H11N 108.6 . . ?
C115 C116 H11M 108.6 . . ?
C115 C116 H11N 108.6 . . ?
H11M C116 H11N 107.6 . . ?
O17 C117 H11O 109.1 . . ?
O17 C117 H11P 109.1 . . ?
O17 C117 C118 112.6(12) . . ?
H11O C117 H11P 107.8 . . ?
C118 C117 H11O 109.1 . . ?
C118 C117 H11P 109.1 . . ?
O18 C118 C117 111.5(13) . . ?
O18 C118 H11Q 109.3 . . ?
O18 C118 H11R 109.3 . . ?
C117 C118 H11Q 109.3 . . ?
C117 C118 H11R 109.3 . . ?
H11Q C118 H11R 108.0 . . ?
O18 C119 H11S 110.1 . . ?
O18 C119 H11T 110.1 . . ?
O18 C119 C120 108.0(12) . . ?
H11S C119 H11T 108.4 . . ?
C120 C119 H11S 110.1 . . ?
C120 C119 H11T 110.1 . . ?
N4 C120 C119 114.0(12) . . ?
N4 C120 H12D 108.8 . . ?
N4 C120 H12E 108.8 . . ?
C119 C120 H12D 108.8 . . ?
C119 C120 H12E 108.8 . . ?
H12D C120 H12E 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C15 C16 -70.7(12) . . . . ?
U1 O2 C15 C20 110.8(10) . . . . ?
U1 O3 C29 C30 -95.7(12) . . . . ?
U1 O3 C29 C34 82.6(12) . . . . ?
U2 O4 C43 C44 -112.1(18) . . . . ?
U2 O4 C43 C48 68(2) . . . . ?
U2 O5 C57 C58 -71.8(12) . . . . ?
U2 O5 C57 C62 110.2(10) . . . . ?
U2 O6 C71 C72 76.9(11) . . . . ?
U2 O6 C71 C76 -103.0(10) . . . . ?
O1 C1 C2 C3 177.0(6) . . . . ?
O1 C1 C2 C7 -5.3(10) . . . . ?
O1 C1 C6 C5 -175.6(7) . . . . ?
O1 C1 C6 C11 3.6(11) . . . . ?
O2 C15 C16 C17 170.4(7) . . . . ?
O2 C15 C16 C21 -10.1(11) . . . . ?
O2 C15 C20 C19 -169.8(6) . . . . ?
O2 C15 C20 C25 12.2(10) . . . . ?
O3 C29 C30 C31 168.7(9) . . . . ?
O3 C29 C30 C35 -13.0(14) . . . . ?
O3 C29 C34 C33 -167.1(8) . . . . ?
O3 C29 C34 C39 15.7(13) . . . . ?
O4 C43 C44 C45 172.3(6) . . . . ?
O4 C43 C44 C49 -7.8(10) . . . . ?
O4 C43 C48 C47 -170.2(6) . . . . ?
O4 C43 C48 C53 12.3(11) . . . . ?
O5 C57 C58 C59 167.8(6) . . . . ?
O5 C57 C58 C63 -13.4(10) . . . . ?
O5 C57 C62 C61 -167.0(7) . . . . ?
O5 C57 C62 C67 16.3(11) . . . . ?
O6 C71 C72 C73 -176.7(7) . . . . ?
O6 C71 C72 C77 10.2(11) . . . . ?
O6 C71 C76 C75 175.3(7) . . . . ?
O6 C71 C76 C81 -4.5(12) . . . . ?
C1 C2 C3 C4 0.5(11) . . . . ?
C1 C2 C7 C8 -178.2(7) . . . . ?
C1 C2 C7 C9 -58.4(8) . . . . ?
C1 C2 C7 C10 62.7(8) . . . . ?
C1 C6 C11 C12 174.2(8) . . . . ?
C1 C6 C11 C13 -65.9(10) . . . . ?
C1 C6 C11 C14 56.6(10) . . . . ?
C2 C1 C6 C5 5.3(11) . . . . ?
C2 C1 C6 C11 -175.6(7) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C3 C2 C7 C8 -0.4(9) . . . . ?
C3 C2 C7 C9 119.4(7) . . . . ?
C3 C2 C7 C10 -119.6(7) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C4 C5 C6 C1 -3.5(12) . . . . ?
C4 C5 C6 C11 177.3(8) . . . . ?
C5 C6 C11 C12 -6.7(11) . . . . ?
C5 C6 C11 C13 113.2(8) . . . . ?
C5 C6 C11 C14 -124.3(8) . . . . ?
C6 C1 C2 C3 -3.9(10) . . . . ?
C6 C1 C2 C7 173.9(7) . . . . ?
C7 C2 C3 C4 -177.3(7) . . . . ?
C15 C16 C17 C18 3.1(12) . . . . ?
C15 C16 C21 C22 -53.6(9) . . . . ?
C15 C16 C21 C23 69.4(9) . . . . ?
C15 C16 C21 C24 -172.8(7) . . . . ?
C15 C20 C25 C26 -66.6(9) . . . . ?
C15 C20 C25 C27 55.1(9) . . . . ?
C15 C20 C25 C28 172.3(6) . . . . ?
C16 C15 C20 C19 11.7(10) . . . . ?
C16 C15 C20 C25 -166.3(7) . . . . ?
C16 C17 C18 C19 4.3(13) . . . . ?
C17 C16 C21 C22 125.8(8) . . . . ?
C17 C16 C21 C23 -111.2(8) . . . . ?
C17 C16 C21 C24 6.6(11) . . . . ?
C17 C18 C19 C20 -3.6(13) . . . . ?
C18 C19 C20 C15 -4.3(11) . . . . ?
C18 C19 C20 C25 173.7(7) . . . . ?
C19 C20 C25 C26 115.5(8) . . . . ?
C19 C20 C25 C27 -122.9(7) . . . . ?
C19 C20 C25 C28 -5.6(10) . . . . ?
C20 C15 C16 C17 -11.1(11) . . . . ?
C20 C15 C16 C21 168.4(7) . . . . ?
C21 C16 C17 C18 -176.3(8) . . . . ?
C29 C30 C31 C32 0.1(16) . . . . ?
C29 C30 C35 C36 65.3(13) . . . . ?
C29 C30 C35 C37 -56.3(13) . . . . ?
C29 C30 C35 C38 -176.1(10) . . . . ?
C29 C34 C39 C40 76.3(11) . . . . ?
C29 C34 C39 C41 -167.2(9) . . . . ?
C29 C34 C39 C42 -45.0(12) . . . . ?
C30 C29 C34 C33 11.2(14) . . . . ?
C30 C29 C34 C39 -166.0(9) . . . . ?
C30 C31 C32 C33 8.1(18) . . . . ?
C31 C30 C35 C36 -116.5(10) . . . . ?
C31 C30 C35 C37 122.0(11) . . . . ?
C31 C30 C35 C38 2.2(15) . . . . ?
C31 C32 C33 C34 -6.7(17) . . . . ?
C32 C33 C34 C29 -2.8(16) . . . . ?
C32 C33 C34 C39 174.6(10) . . . . ?
C33 C34 C39 C40 -100.9(10) . . . . ?
C33 C34 C39 C41 15.5(12) . . . . ?
C33 C34 C39 C42 137.8(9) . . . . ?
C34 C29 C30 C31 -9.6(14) . . . . ?
C34 C29 C30 C35 168.7(9) . . . . ?
C35 C30 C31 C32 -178.2(10) . . . . ?
C43 C44 C45 C46 -0.1(11) . . . . ?
C43 C44 C49 C50 -52.4(9) . . . . ?
C43 C44 C49 C51 69.0(8) . . . . ?
C43 C44 C49 C52 -171.6(6) . . . . ?
C43 C48 C53 C54 -71.9(9) . . . . ?
C43 C48 C53 C55 171.7(8) . . . . ?
C43 C48 C53 C56 51.1(11) . . . . ?
C44 C43 C48 C47 9.7(10) . . . . ?
C44 C43 C48 C53 -167.8(7) . . . . ?
C44 C45 C46 C47 5.5(12) . . . . ?
C45 C44 C49 C50 127.4(7) . . . . ?
C45 C44 C49 C51 -111.2(7) . . . . ?
C45 C44 C49 C52 8.2(9) . . . . ?
C45 C46 C47 C48 -3.2(13) . . . . ?
C46 C47 C48 C43 -4.2(12) . . . . ?
C46 C47 C48 C53 173.3(8) . . . . ?
C47 C48 C53 C54 110.8(8) . . . . ?
C47 C48 C53 C55 -5.7(12) . . . . ?
C47 C48 C53 C56 -126.3(8) . . . . ?
C48 C43 C44 C45 -7.5(10) . . . . ?
C48 C43 C44 C49 172.3(6) . . . . ?
C49 C44 C45 C46 -179.9(7) . . . . ?
C57 C58 C59 C60 4.4(11) . . . . ?
C57 C58 C63 C64 -48.6(8) . . . . ?
C57 C58 C63 C65 75.1(8) . . . . ?
C57 C58 C63 C66 -166.1(7) . . . . ?
C57 C62 C67 C68 174.8(7) . . . . ?
C57 C62 C67 C69 56.5(9) . . . . ?
C57 C62 C67 C70 -64.8(10) . . . . ?
C58 C57 C62 C61 15.0(10) . . . . ?
C58 C57 C62 C67 -161.8(7) . . . . ?
C58 C59 C60 C61 4.6(12) . . . . ?
C59 C58 C63 C64 130.1(7) . . . . ?
C59 C58 C63 C65 -106.2(8) . . . . ?
C59 C58 C63 C66 12.7(9) . . . . ?
C59 C60 C61 C62 -3.5(12) . . . . ?
C60 C61 C62 C57 -6.2(12) . . . . ?
C60 C61 C62 C67 170.6(8) . . . . ?
C61 C62 C67 C68 -1.9(11) . . . . ?
C61 C62 C67 C69 -120.2(8) . . . . ?
C61 C62 C67 C70 118.5(8) . . . . ?
C62 C57 C58 C59 -14.1(10) . . . . ?
C62 C57 C58 C63 164.6(6) . . . . ?
C63 C58 C59 C60 -174.4(7) . . . . ?
C71 C72 C73 C74 1.7(13) . . . . ?
C71 C72 C77 C78 81.4(9) . . . . ?
C71 C72 C77 C79 -160.7(7) . . . . ?
C71 C72 C77 C80 -40.8(10) . . . . ?
C71 C76 C81 C82 -66.0(10) . . . . ?
C71 C76 C81 C83 178.3(8) . . . . ?
C71 C76 C81 C84 56.7(12) . . . . ?
C72 C71 C76 C75 -4.5(12) . . . . ?
C72 C71 C76 C81 175.7(8) . . . . ?
C72 C73 C74 C75 -4.9(14) . . . . ?
C73 C72 C77 C78 -91.8(8) . . . . ?
C73 C72 C77 C79 26.1(10) . . . . ?
C73 C72 C77 C80 145.9(7) . . . . ?
C73 C74 C75 C76 3.4(15) . . . . ?
C74 C75 C76 C71 1.2(14) . . . . ?
C74 C75 C76 C81 -179.0(9) . . . . ?
C75 C76 C81 C82 114.2(9) . . . . ?
C75 C76 C81 C83 -1.5(13) . . . . ?
C75 C76 C81 C84 -123.1(9) . . . . ?
C76 C71 C72 C73 3.1(11) . . . . ?
C76 C71 C72 C77 -170.0(7) . . . . ?
C77 C72 C73 C74 175.2(8) . . . . ?
K1 O7 C86 C85 -45.1(12) . . . . ?
K1 O7 C87 C88 52.3(11) . . . . ?
K1 O8 C88 C87 48.2(11) . . . . ?
K1 O8 C89 C90 -61.8(10) . . . . ?
K1 O9 C92 C91 -57.0(8) . . . . ?
K1 O9 C93 C94 44.1(8) . . . . ?
K1 O10 C94 C93 52.6(8) . . . . ?
K1 O10 C95 C96 -54.3(10) . . . . ?
K1 O11 C98 C97 -58.1(12) . . . . ?
K1 O11 C99 C100 50.4(12) . . . . ?
K1 O12 C100 C99 52.2(10) . . . . ?
K1 O12 C101 C102 -55.2(10) . . . . ?
K1 N1 C85 C86 -49.4(12) . . . . ?
K1 N1 C96 C95 -45.7(11) . . . . ?
K1 N1 C97 C98 -40.3(12) . . . . ?
K1 N2 C90 C89 -39.9(10) . . . . ?
K1 N2 C91 C92 -38.2(11) . . . . ?
K1 N2 C102 C101 -41.6(11) . . . . ?
O7 C87 C88 O8 -69.5(12) . . . . ?
O8 C89 C90 N2 70.4(12) . . . . ?
O9 C93 C94 O10 -66.2(9) . . . . ?
O10 C95 C96 N1 67.9(12) . . . . ?
O11 C99 C100 O12 -68.4(12) . . . . ?
O12 C101 C102 N2 68.1(12) . . . . ?
N1 C85 C86 O7 64.0(13) . . . . ?
N1 C97 C98 O11 68.6(15) . . . . ?
N2 C91 C92 O9 64.2(12) . . . . ?
C85 N1 C96 C95 -167.4(9) . . . . ?
C85 N1 C97 C98 77.0(13) . . . . ?
C86 O7 C87 C88 -166.9(9) . . . . ?
C87 O7 C86 C85 177.5(10) . . . . ?
C88 O8 C89 C90 169.4(9) . . . . ?
C89 O8 C88 C87 176.8(10) . . . . ?
C90 N2 C91 C92 79.5(11) . . . . ?
C90 N2 C102 C101 -159.8(10) . . . . ?
C91 N2 C90 C89 -158.8(9) . . . . ?
C91 N2 C102 C101 79.4(12) . . . . ?
C92 O9 C93 C94 -179.4(7) . . . . ?
C93 O9 C92 C91 167.3(7) . . . . ?
C94 O10 C95 C96 176.0(8) . . . . ?
C95 O10 C94 C93 -174.9(8) . . . . ?
C96 N1 C85 C86 72.6(13) . . . . ?
C96 N1 C97 C98 -161.0(10) . . . . ?
C97 N1 C85 C86 -165.1(10) . . . . ?
C97 N1 C96 C95 73.5(12) . . . . ?
C98 O11 C99 C100 -177.2(10) . . . . ?
C99 O11 C98 C97 168.0(10) . . . . ?
C100 O12 C101 C102 175.1(8) . . . . ?
C101 O12 C100 C99 -176.8(9) . . . . ?
C102 N2 C90 C89 78.7(11) . . . . ?
C102 N2 C91 C92 -158.7(9) . . . . ?
K2 O13 C104 C103 48.9(12) . . . . ?
K2 O13 C105 C106 -48.2(13) . . . . ?
K2 O14 C106 C105 -35.2(14) . . . . ?
K2 O14 C107 C108 49.9(13) . . . . ?
K2 O15 C110 C109 56.1(12) . . . . ?
K2 O15 C111 C112 -53.4(12) . . . . ?
K2 O16 C112 C111 -41.5(13) . . . . ?
K2 O16 C113 C114 52.8(13) . . . . ?
K2 O17 C116 C115 59.1(14) . . . . ?
K2 O17 C117 C118 -46.1(15) . . . . ?
K2 O18 C118 C117 -42.4(15) . . . . ?
K2 O18 C119 C120 42.3(15) . . . . ?
K2 N3 C103 C104 49.1(13) . . . . ?
K2 N3 C114 C113 46.8(14) . . . . ?
K2 N3 C115 C116 30.6(15) . . . . ?
K2 N4 C108 C107 40.0(14) . . . . ?
K2 N4 C109 C110 45.8(13) . . . . ?
K2 N4 C120 C119 53.2(14) . . . . ?
O13 C105 C106 O14 58.4(16) . . . . ?
O14 C107 C108 N4 -62.3(17) . . . . ?
O15 C111 C112 O16 63.6(14) . . . . ?
O16 C113 C114 N3 -67.3(15) . . . . ?
O17 C117 C118 O18 59.6(17) . . . . ?
O18 C119 C120 N4 -65.6(16) . . . . ?
N3 C103 C104 O13 -70.7(15) . . . . ?
N3 C115 C116 O17 -64.7(19) . . . . ?
N4 C109 C110 O15 -71.4(15) . . . . ?
C103 N3 C114 C113 162.5(12) . . . . ?
C103 N3 C115 C116 -82.7(16) . . . . ?
C104 O13 C105 C106 178.4(11) . . . . ?
C105 O13 C104 C103 -179.0(11) . . . . ?
C106 O14 C107 C108 -168.2(11) . . . . ?
C107 O14 C106 C105 -178.0(11) . . . . ?
C108 N4 C109 C110 -71.9(15) . . . . ?
C108 N4 C120 C119 167.3(13) . . . . ?
C109 N4 C108 C107 158.0(12) . . . . ?
C109 N4 C120 C119 -65.0(16) . . . . ?
C110 O15 C111 C112 177.0(11) . . . . ?
C111 O15 C110 C109 -175.0(11) . . . . ?
C112 O16 C113 C114 -169.2(11) . . . . ?
C113 O16 C112 C111 -179.4(10) . . . . ?
C114 N3 C103 C104 -69.1(15) . . . . ?
C114 N3 C115 C116 154.4(13) . . . . ?
C115 N3 C103 C104 164.5(12) . . . . ?
C115 N3 C114 C113 -76.4(16) . . . . ?
C116 O17 C117 C118 -172.0(13) . . . . ?
C117 O17 C116 C115 -173.0(12) . . . . ?
C118 O18 C119 C120 -173.0(11) . . . . ?
C119 O18 C118 C117 171.8(12) . . . . ?
C120 N4 C108 C107 -74.5(16) . . . . ?
C120 N4 C109 C110 163.9(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.162 0.000 0.000 938.2 230.7 '6 thf'
2 0.500 0.000 0.500 464.5 76.1 '2 thf'
3 0.208 0.556 0.343 8.8 0.0 ?
4 0.792 0.444 0.657 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 5.359
_oxdiff_exptl_absorpt_empirical_full_min 0.281
####################################################################### 
# 
# 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_ah719
_database_code_depnum_ccdc_archive 'CCDC 2362159'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         
'C84 H126 O7 U2, 2(C22 H44 K N2 O7), 1(C12 H10 N2), 4[C4H8O]'
_chemical_formula_sum            'C156 H256 K2 N6 O25 U2'
_chemical_formula_weight         3170.052
_chemical_oxdiff_formula         'C160 H264 N6 O26 K2 U2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38695 1.06752 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
U -4.17363 13.43374 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530 16.09270
100.61300 13.39660 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   15.1585(8)
_cell_length_b                   16.4391(10)
_cell_length_c                   18.5969(10)
_cell_angle_alpha                77.156(5)
_cell_angle_beta                 66.138(5)
_cell_angle_gamma                82.519(5)
_cell_volume                     4127.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.4850
_cell_measurement_theta_min      3.1690
_exptl_absorpt_coefficient_mu    6.436
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1653.214
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0452
1 1 1 0.0977
0 0 1 0.0369
2 1 1 0.1017
2 1 0 0.1043
2 1 2 0.0848
0 -1 2 0.0377
10 2 3 0.0971
5 4 -5 0.0985
1 0 0 0.0994
0 -1 0 0.0385
1 -1 -1 0.0796
0 -1 -1 0.0559
-6 -9 -4 0.0860
-6 5 -7 0.1275
0 1 -1 0.0825
-7 -2 -11 0.1299
1 2 -10 0.0860
-1 0 -3 0.1097
-3 10 1 0.0912
0 2 1 0.0781
1 1 0 0.1052

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.123
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
0.0018 1.0021 1.9999 -0.1686 0.0519 -0.0742
1.0008 1.0008 1.0005 -0.1051 0.0197 0.0803
0.0012 0.0013 1.0004 -0.0722 -0.0170 -0.0549
2.0010 1.0009 1.0015 -0.1137 -0.0296 0.1799
1.9999 0.9996 0.0010 -0.0416 -0.0126 0.2348
2.0022 1.0021 2.0019 -0.1859 -0.0466 0.1250
0.0029 -0.9970 2.0019 -0.1201 -0.1200 -0.1454
9.6934 2.3323 3.4967 -0.3920 -0.3363 0.8563
5.0264 4.2134 -5.3938 0.2432 0.2067 0.9477
1.0002 0.0000 0.0010 -0.0086 -0.0492 0.0996
0.0006 -0.9995 0.0010 0.0243 -0.0859 -0.0356
0.9996 -1.0008 -0.9984 0.0878 -0.1181 0.1188
-0.0006 -1.0008 -0.9995 0.0965 -0.0689 0.0193
-6.0210 -9.1893 -3.8857 0.5557 -0.4268 -0.7134
-6.4806 5.3809 -6.9987 0.4291 0.9007 -0.0686
-0.0017 0.9983 -1.0014 0.0479 0.1029 0.0905
-6.6547 -1.6367 -11.4089 0.9196 0.3816 -0.0934
0.8337 1.7182 -9.9391 0.6677 0.2762 0.6913
-1.0037 -0.0039 -3.0023 0.2252 0.1003 0.0651
-2.6842 9.8048 0.9493 -0.2844 0.9582 0.0299
0.0000 2.0004 0.9984 -0.1207 0.1548 0.0164
0.9997 0.9996 0.0000 -0.0329 0.0367 0.1352

_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.9499
_diffrn_reflns_Laue_measured_fraction_max 0.9179
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31475
_diffrn_reflns_point_group_measured_fraction_full 0.9499
_diffrn_reflns_point_group_measured_fraction_max 0.9179
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.36
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9499
_diffrn_measured_fraction_theta_max 0.9179
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  25.00   1.00    7.50    --  -40.91  72.00-101.00   82
  2  ω     33.00 136.00   1.00   30.00    --  105.78 -72.00 128.00  103
  3  ω    138.00 165.00   1.00   30.00    --  105.78  72.00-101.00   27
  4  ω    109.00 136.00   1.00   30.00    --  105.78  72.00-101.00   27
  5  ω    -69.00  31.00   1.00    7.50    --  -40.91  57.00  30.00  100
  6  ω    -63.00  31.00   1.00    7.50    --  -40.91  38.00-150.00   94
  7  ω    -64.00  17.00   1.00    7.50    --  -40.91  38.00 150.00   81
  8  ω     33.00  63.00   1.00    7.50    --   40.91 -77.00  30.00   30
  9  ω    -21.00  17.00   1.00    7.50    --   40.91 -77.00  30.00   38
 10  ω     34.00  61.00   1.00    7.50    --   40.91 -72.00 128.00   27
 11  ω     44.00  69.00   1.00    7.50    --   40.91 -77.00-120.00   25
 12  ω    -21.00   5.00   1.00    7.50    --   40.91 -77.00-120.00   26
 13  ω    150.00 177.00   1.00   30.00    --  105.78  77.00  30.00   27
 14  ω     57.00 109.00   1.00   30.00    --  105.78-108.00  16.76   52
 15  ω     79.00 107.00   1.00   30.00    --  105.78-111.00  90.00   28
 16  ω    106.00 133.00   1.00   30.00    --  105.78  77.00  30.00   27
 17  ω     33.00 108.00   1.00   30.00    --  105.78-111.00 150.00   75
 18  ω     38.00 134.00   1.00   30.00    --  105.78 -30.00 -90.00   96
 19  ω     80.00 105.00   1.00   30.00    --  105.78-111.00-120.00   25
 20  ω     24.00 104.00   1.00   30.00    --  105.78 -94.00 -60.00   80
 21  ω    105.00 175.00   1.00   30.00    --  105.78  77.00 -60.00   70
 22  ω     45.00  71.00   1.00   30.00    --  105.78-111.00-120.00   26
 23  ω     65.00 125.00   1.00   30.00    --  105.78 -61.00 -30.00   60
 24  ω     83.00 108.00   1.00   30.00    --  105.78-111.00 -90.00   25
 25  ω     89.00 169.00   1.00   30.00    --  105.78  61.00  90.00   80
 26  ω     58.00 158.00   1.00   30.00    --  105.78 -15.00  90.00  100
 27  ω     57.00  85.00   1.00   30.00    --  105.78 -45.00 -90.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085645000
_diffrn_orient_matrix_UB_12      -0.0243685000
_diffrn_orient_matrix_UB_13      -0.0721116000
_diffrn_orient_matrix_UB_21      -0.0492123000
_diffrn_orient_matrix_UB_22      0.0859122000
_diffrn_orient_matrix_UB_23      -0.0170686000
_diffrn_orient_matrix_UB_31      0.0996112000
_diffrn_orient_matrix_UB_32      0.0356428000
_diffrn_orient_matrix_UB_33      -0.0550327000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12550
_reflns_number_total             15234
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.6949
_refine_diff_density_min         -2.5288
_refine_diff_density_rms         0.2108
_refine_ls_d_res_high            0.8046
_refine_ls_d_res_low             13.8486
_refine_ls_goodness_of_fit_ref   1.0220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    192
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15234
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.0117
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1172P)²+22.8903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2059
_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
2. Restrained distances
 C65-C64
 2.4 with sigma of 0.02
 C62-C61 \\sim C62-C63 \\sim C63-C64 \\sim C65-C61 \\sim C66-C65 \\sim C66-C64
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C73 \\sim N4 \\sim C78 \\sim C74 \\sim C77 \\sim C75 \\sim C76 \\sim C67 \\sim
N3 \\sim C72 \\sim C68 \\sim C71 \\sim C69 \\sim C70: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(N4)=Sof(C73)=Sof(C78)=Sof(H78)=Sof(C77)=Sof(H77)=Sof(C76)=Sof(H76)=
 Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=1-FVAR(1)
 Sof(N3)=Sof(C67)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(H71)=Sof(C70)=Sof(H70)=
 Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=FVAR(1)
 Sof(H61c)=Sof(H61d)=Sof(H64c)=Sof(H64d)=Sof(C65)=Sof(H65a)=Sof(H65b)=Sof(C66)=
 Sof(H66a)=Sof(H66b)=1-FVAR(2)
 Sof(H61a)=Sof(H61b)=Sof(C62)=Sof(H62a)=Sof(H62b)=Sof(C63)=Sof(H63a)=Sof(H63b)=
 Sof(H64a)=Sof(H64b)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,H46b), C47(H47a,
 H47b), C48(H48a,H48b), C49(H49a,H49b), C50(H50a,H50b), C51(H51a,H51b),
 C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b),
  C57(H57a,H57b), C58(H58a,H58b), C59(H59a,H59b), C60(H60a,H60b), C61(H61a,
 H61b), C61(H61c,H61d), C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b),
 C64(H64c,H64d), C65(H65a,H65b), C66(H66a,H66b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C31(H31), C32(H32),
 C33(H33), C72(H72), C71(H71), C70(H70), C69(H69), C68(H68), C78(H78), C77(H77),
  C76(H76), C75(H75), C74(H74)
5.c Fitted hexagon refined as free rotating group:
 C67(C72,C71,C70,C69,C68), C73(C78,C77,C76,C75,C74)
5.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c),
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C22(H22a,H22b,H22c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,
 H28b,H28c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c),
 C40(H40a,H40b,H40c), C41(H41a,H41b,H41c), C42(H42a,H42b,H42c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
U1 U 0.11565(5) 0.47053(4) 0.54106(5) 0.0454(4) Uani 1.000000 1 . . . .
O1 O 0.0 0.5 0.5 0.057(2) Uani 1.000000 2 S T P .
O2 O 0.1290(5) 0.3940(4) 0.6502(4) 0.0471(14) Uani 1.000000 1 . . . .
O3 O 0.1244(5) 0.5940(3) 0.5675(4) 0.0426(13) Uani 1.000000 1 . . . .
O4 O 0.2093(4) 0.3869(4) 0.4600(4) 0.0417(13) Uani 1.000000 1 . . . .
C1 C 0.1239(7) 0.3463(5) 0.7177(6) 0.049(2) Uani 1.000000 1 . . . .
C2 C 0.2089(8) 0.3336(6) 0.7360(7) 0.053(2) Uani 1.000000 1 . . . .
C3 C 0.2044(10) 0.2822(8) 0.8072(8) 0.075(4) Uani 1.000000 1 . . . .
H3 H 0.2608(10) 0.2712(8) 0.8188(8) 0.090(4) Uiso 1.000000 1 R . . .
C4 C 0.1179(12) 0.2459(10) 0.8626(10) 0.094(5) Uani 1.000000 1 . . . .
H4 H 0.1147(12) 0.2133(10) 0.9126(10) 0.112(6) Uiso 1.000000 1 R . . .
C5 C 0.0387(9) 0.2581(8) 0.8437(8) 0.073(4) Uani 1.000000 1 . . . .
H5 H -0.0182(9) 0.2305(8) 0.8803(8) 0.088(4) Uiso 1.000000 1 R . . .
C6 C 0.0367(8) 0.3086(7) 0.7740(6) 0.055(2) Uani 1.000000 1 . . . .
C7 C 0.3041(8) 0.3721(6) 0.6795(7) 0.053(2) Uani 1.000000 1 . . . .
C8 C 0.3443(8) 0.3418(7) 0.5996(7) 0.060(3) Uani 1.000000 1 . . . .
H8a H 0.355(6) 0.2810(9) 0.6091(9) 0.091(4) Uiso 1.000000 1 GR . . .
H8b H 0.298(3) 0.357(5) 0.574(3) 0.091(4) Uiso 1.000000 1 GR . . .
H8c H 0.406(3) 0.368(4) 0.565(2) 0.091(4) Uiso 1.000000 1 GR . . .
C9 C 0.2911(8) 0.4699(6) 0.6645(7) 0.058(3) Uani 1.000000 1 . . . .
H9a H 0.248(5) 0.4878(7) 0.636(5) 0.088(4) Uiso 1.000000 1 GR . . .
H9b H 0.263(6) 0.4888(7) 0.7159(8) 0.088(4) Uiso 1.000000 1 GR . . .
H9c H 0.3541(12) 0.4943(6) 0.632(5) 0.088(4) Uiso 1.000000 1 GR . . .
C10 C 0.3854(8) 0.3520(7) 0.7129(7) 0.060(3) Uani 1.000000 1 . . . .
H10a H 0.363(2) 0.369(5) 0.765(2) 0.089(4) Uiso 1.000000 1 GR . . .
H10b H 0.402(5) 0.2918(10) 0.719(5) 0.089(4) Uiso 1.000000 1 GR . . .
H10c H 0.443(2) 0.383(4) 0.676(3) 0.089(4) Uiso 1.000000 1 GR . . .
C11 C -0.0602(8) 0.3168(7) 0.7636(7) 0.058(3) Uani 1.000000 1 . . . .
C12 C -0.1398(10) 0.3491(9) 0.8353(8) 0.076(3) Uani 1.000000 1 . . . .
H12a H -0.2018(17) 0.353(6) 0.830(3) 0.114(5) Uiso 1.000000 1 GR . . .
H12b H -0.144(5) 0.310(4) 0.8849(10) 0.114(5) Uiso 1.000000 1 GR . . .
H12c H -0.124(4) 0.404(3) 0.837(4) 0.114(5) Uiso 1.000000 1 GR . . .
C13 C -0.0859(9) 0.2291(8) 0.7631(8) 0.070(3) Uani 1.000000 1 . . . .
H13a H -0.089(7) 0.1913(18) 0.813(3) 0.105(5) Uiso 1.000000 1 GR . . .
H13b H -0.149(4) 0.2326(13) 0.759(6) 0.105(5) Uiso 1.000000 1 GR . . .
H13c H -0.036(4) 0.208(3) 0.717(4) 0.105(5) Uiso 1.000000 1 GR . . .
C14 C -0.0631(9) 0.3739(7) 0.6890(7) 0.061(3) Uani 1.000000 1 . . . .
H14a H -0.1304(9) 0.386(5) 0.695(2) 0.091(4) Uiso 1.000000 1 GR . . .
H14b H -0.032(6) 0.426(2) 0.681(3) 0.091(4) Uiso 1.000000 1 GR . . .
H14c H -0.028(6) 0.346(2) 0.6428(11) 0.091(4) Uiso 1.000000 1 GR . . .
C15 C 0.1201(7) 0.6706(6) 0.5844(6) 0.048(2) Uani 1.000000 1 . . . .
C16 C 0.1883(8) 0.7308(6) 0.5288(7) 0.054(2) Uani 1.000000 1 . . . .
C17 C 0.1788(9) 0.8099(7) 0.5457(7) 0.060(3) Uani 1.000000 1 . . . .
H17 H 0.2220(9) 0.8511(7) 0.5088(7) 0.072(3) Uiso 1.000000 1 R . . .
C18 C 0.1073(11) 0.8308(7) 0.6154(9) 0.076(4) Uani 1.000000 1 . . . .
H18 H 0.1026(11) 0.8854(7) 0.6263(9) 0.091(4) Uiso 1.000000 1 R . . .
C19 C 0.0446(10) 0.7728(7) 0.6678(8) 0.065(3) Uani 1.000000 1 . . . .
H19 H -0.0045(10) 0.7884(7) 0.7147(8) 0.079(4) Uiso 1.000000 1 R . . .
C20 C 0.0489(8) 0.6915(6) 0.6560(6) 0.054(2) Uani 1.000000 1 . . . .
C21 C 0.2661(7) 0.7115(6) 0.4505(6) 0.051(2) Uani 1.000000 1 . . . .
C22 C 0.3310(8) 0.6361(6) 0.4658(7) 0.059(3) Uani 1.000000 1 . . . .
H22a H 0.364(5) 0.648(2) 0.497(5) 0.088(4) Uiso 1.000000 1 GR . . .
H22b H 0.2915(11) 0.5875(15) 0.495(5) 0.088(4) Uiso 1.000000 1 GR . . .
H22c H 0.379(4) 0.624(3) 0.4145(7) 0.088(4) Uiso 1.000000 1 GR . . .
C23 C 0.2175(8) 0.6990(7) 0.3947(6) 0.057(3) Uani 1.000000 1 . . . .
H23a H 0.176(5) 0.651(3) 0.420(2) 0.086(4) Uiso 1.000000 1 GR . . .
H23b H 0.178(5) 0.749(2) 0.385(4) 0.086(4) Uiso 1.000000 1 GR . . .
H23c H 0.2674(8) 0.689(5) 0.343(2) 0.086(4) Uiso 1.000000 1 GR . . .
C24 C 0.3344(9) 0.7832(8) 0.4025(7) 0.065(3) Uani 1.000000 1 . . . .
H24a H 0.2968(11) 0.8337(17) 0.391(5) 0.098(4) Uiso 1.000000 1 GR . . .
H24b H 0.369(5) 0.794(4) 0.434(2) 0.098(4) Uiso 1.000000 1 GR . . .
H24c H 0.381(4) 0.768(2) 0.352(3) 0.098(4) Uiso 1.000000 1 GR . . .
C25 C -0.0233(8) 0.6304(7) 0.7191(7) 0.056(2) Uani 1.000000 1 . . . .
C26 C -0.0899(10) 0.6664(8) 0.7924(7) 0.069(3) Uani 1.000000 1 . . . .
H26a H -0.0515(12) 0.681(6) 0.819(3) 0.103(4) Uiso 1.000000 1 GR . . .
H26b H -0.125(5) 0.717(4) 0.7759(10) 0.103(4) Uiso 1.000000 1 GR . . .
H26c H -0.136(5) 0.625(2) 0.830(3) 0.103(4) Uiso 1.000000 1 GR . . .
C27 C 0.0307(8) 0.5546(7) 0.7506(7) 0.057(2) Uani 1.000000 1 . . . .
H27a H 0.073(5) 0.527(3) 0.7062(11) 0.085(4) Uiso 1.000000 1 GR . . .
H27b H 0.069(5) 0.5733(9) 0.775(5) 0.085(4) Uiso 1.000000 1 GR . . .
H27c H -0.0160(8) 0.515(3) 0.791(4) 0.085(4) Uiso 1.000000 1 GR . . .
C28 C -0.0908(8) 0.6034(7) 0.6846(7) 0.057(2) Uani 1.000000 1 . . . .
H28a H -0.126(5) 0.6527(10) 0.667(5) 0.086(4) Uiso 1.000000 1 GR . . .
H28b H -0.0519(10) 0.577(5) 0.639(3) 0.086(4) Uiso 1.000000 1 GR . . .
H28c H -0.137(4) 0.564(4) 0.7260(16) 0.086(4) Uiso 1.000000 1 GR . . .
C29 C 0.2538(7) 0.3342(6) 0.4070(7) 0.049(2) Uani 1.000000 1 . . . .
C30 C 0.2221(8) 0.2534(6) 0.4209(7) 0.053(2) Uani 1.000000 1 . . . .
C31 C 0.2628(8) 0.2074(7) 0.3608(7) 0.057(2) Uani 1.000000 1 . . . .
H31 H 0.2381(8) 0.1544(7) 0.3686(7) 0.069(3) Uiso 1.000000 1 R . . .
C32 C 0.3384(10) 0.2353(8) 0.2895(8) 0.069(3) Uani 1.000000 1 . . . .
H32 H 0.3657(10) 0.2020(8) 0.2493(8) 0.083(4) Uiso 1.000000 1 R . . .
C33 C 0.3731(9) 0.3126(8) 0.2781(8) 0.069(3) Uani 1.000000 1 . . . .
H33 H 0.4246(9) 0.3323(8) 0.2292(8) 0.082(4) Uiso 1.000000 1 R . . .
C34 C 0.3355(8) 0.3625(7) 0.3354(7) 0.057(2) Uani 1.000000 1 . . . .
C35 C 0.1422(7) 0.2145(7) 0.5012(7) 0.053(2) Uani 1.000000 1 . . . .
C36 C 0.1720(8) 0.2168(6) 0.5702(7) 0.058(3) Uani 1.000000 1 . . . .
H36a H 0.239(2) 0.195(5) 0.557(2) 0.087(4) Uiso 1.000000 1 GR . . .
H36b H 0.167(6) 0.2745(10) 0.578(4) 0.087(4) Uiso 1.000000 1 GR . . .
H36c H 0.130(4) 0.182(4) 0.6193(13) 0.087(4) Uiso 1.000000 1 GR . . .
C37 C 0.0446(8) 0.2620(7) 0.5124(7) 0.056(2) Uani 1.000000 1 . . . .
H37a H 0.0531(14) 0.3222(7) 0.502(5) 0.085(4) Uiso 1.000000 1 GR . . .
H37b H 0.020(3) 0.250(4) 0.475(3) 0.085(4) Uiso 1.000000 1 GR . . .
H37c H -0.0016(19) 0.245(4) 0.5673(15) 0.085(4) Uiso 1.000000 1 GR . . .
C38 C 0.1282(10) 0.1240(7) 0.5047(9) 0.069(3) Uani 1.000000 1 . . . .
H38a H 0.108(7) 0.1201(10) 0.462(4) 0.104(5) Uiso 1.000000 1 GR . . .
H38b H 0.189(2) 0.0915(14) 0.498(6) 0.104(5) Uiso 1.000000 1 GR . . .
H38c H 0.079(5) 0.102(2) 0.557(2) 0.104(5) Uiso 1.000000 1 GR . . .
C39 C 0.3820(8) 0.4452(7) 0.3186(8) 0.064(3) Uani 1.000000 1 . . . .
C40 C 0.4715(12) 0.4585(9) 0.2398(10) 0.097(5) Uani 1.000000 1 . . . .
H40a H 0.519(4) 0.412(4) 0.241(3) 0.146(8) Uiso 1.000000 1 GR . . .
H40b H 0.453(2) 0.461(8) 0.1948(12) 0.146(8) Uiso 1.000000 1 GR . . .
H40c H 0.500(6) 0.511(4) 0.234(4) 0.146(8) Uiso 1.000000 1 GR . . .
C41 C 0.3103(11) 0.5188(7) 0.3086(8) 0.078(4) Uani 1.000000 1 . . . .
H41a H 0.296(6) 0.518(4) 0.262(4) 0.117(6) Uiso 1.000000 1 GR . . .
H41b H 0.250(3) 0.514(4) 0.357(3) 0.117(6) Uiso 1.000000 1 GR . . .
H41c H 0.339(3) 0.5717(8) 0.301(7) 0.117(6) Uiso 1.000000 1 GR . . .
C42 C 0.4119(10) 0.4490(8) 0.3859(10) 0.080(4) Uani 1.000000 1 . . . .
H42a H 0.3548(14) 0.446(7) 0.4361(15) 0.119(6) Uiso 1.000000 1 GR . . .
H42b H 0.457(6) 0.402(4) 0.391(5) 0.119(6) Uiso 1.000000 1 GR . . .
H42c H 0.443(7) 0.502(3) 0.374(3) 0.119(6) Uiso 1.000000 1 GR . . .
K1 K 0.34221(16) -0.13051(12) 0.76877(14) 0.0509(5) Uani 1.000000 1 . . . .
O00C O 0.4786(6) -0.1112(4) 0.8288(5) 0.0574(17) Uani 1.000000 1 . . . .
O5 O 0.3783(5) -0.2617(4) 0.6776(5) 0.0554(17) Uani 1.000000 1 . . . .
O6 O 0.4790(5) -0.1097(4) 0.5988(4) 0.0525(16) Uani 1.000000 1 . . . .
O7 O 0.1429(6) -0.1104(5) 0.7970(6) 0.067(2) Uani 1.000000 1 . . . .
O8 O 0.2592(6) 0.0303(5) 0.7473(5) 0.066(2) Uani 1.000000 1 . . . .
O9 O 0.3421(6) -0.2372(4) 0.9098(4) 0.0562(17) Uani 1.000000 1 . . . .
O10 O 0.2298(10) -0.0536(8) 0.9283(8) 0.109(3) Uani 1.000000 1 . U . .
N1 N 0.2179(7) -0.2812(6) 0.8375(6) 0.060(2) Uani 1.000000 1 . . . .
N2 N 0.4711(7) 0.0187(5) 0.6908(6) 0.056(2) Uani 1.000000 1 . . . .
C43 C 0.2615(9) -0.3447(7) 0.7874(7) 0.065(3) Uani 1.000000 1 . . . .
H43a H 0.3154(9) -0.3745(7) 0.8011(7) 0.077(3) Uiso 1.000000 1 R . . .
H43b H 0.2127(9) -0.3860(7) 0.8005(7) 0.077(3) Uiso 1.000000 1 R . . .
C44 C 0.2990(9) -0.3115(7) 0.6994(7) 0.061(3) Uani 1.000000 1 . . . .
H44a H 0.3195(9) -0.3585(7) 0.6700(7) 0.073(3) Uiso 1.000000 1 R . . .
H44b H 0.2474(9) -0.2778(7) 0.6852(7) 0.073(3) Uiso 1.000000 1 R . . .
C45 C 0.4240(9) -0.2361(6) 0.5934(7) 0.058(3) Uani 1.000000 1 . . . .
H45a H 0.3781(9) -0.2009(6) 0.5726(7) 0.069(3) Uiso 1.000000 1 R . . .
H45b H 0.4442(9) -0.2857(6) 0.5675(7) 0.069(3) Uiso 1.000000 1 R . . .
C46 C 0.5095(8) -0.1881(6) 0.5743(7) 0.055(2) Uani 1.000000 1 . . . .
H46a H 0.5503(8) -0.2199(6) 0.6021(7) 0.067(3) Uiso 1.000000 1 R . . .
H46b H 0.5484(8) -0.1792(6) 0.5159(7) 0.067(3) Uiso 1.000000 1 R . . .
C47 C 0.5590(8) -0.0602(7) 0.5804(6) 0.054(2) Uani 1.000000 1 . . . .
H47a H 0.5992(8) -0.0522(7) 0.5223(6) 0.065(3) Uiso 1.000000 1 R . . .
H47b H 0.5996(8) -0.0891(7) 0.6097(6) 0.065(3) Uiso 1.000000 1 R . . .
C48 C 0.5215(9) 0.0234(6) 0.6045(7) 0.059(3) Uani 1.000000 1 . . . .
H48a H 0.4768(9) 0.0494(6) 0.5782(7) 0.070(3) Uiso 1.000000 1 R . . .
H48b H 0.5764(9) 0.0603(6) 0.5847(7) 0.070(3) Uiso 1.000000 1 R . . .
C49 C 0.1231(9) -0.2558(8) 0.8377(9) 0.073(3) Uani 1.000000 1 . . . .
H49a H 0.1246(9) -0.2556(8) 0.7840(9) 0.088(4) Uiso 1.000000 1 R . . .
H49b H 0.0772(9) -0.2980(8) 0.8763(9) 0.088(4) Uiso 1.000000 1 R . . .
C50 C 0.0853(8) -0.1711(7) 0.8590(9) 0.069(3) Uani 1.000000 1 . . . .
H50a H 0.0887(8) -0.1679(7) 0.9104(9) 0.083(4) Uiso 1.000000 1 R . . .
H50b H 0.0171(8) -0.1614(7) 0.8648(9) 0.083(4) Uiso 1.000000 1 R . . .
C51 C 0.1034(8) -0.0289(7) 0.8091(8) 0.067(3) Uani 1.000000 1 . . . .
H51a H 0.0368(8) -0.0226(7) 0.8107(8) 0.080(4) Uiso 1.000000 1 R . . .
H51b H 0.1010(8) -0.0196(7) 0.8607(8) 0.080(4) Uiso 1.000000 1 R . . .
C52 C 0.1654(10) 0.0327(8) 0.7420(10) 0.081(4) Uani 1.000000 1 . . . .
H52a H 0.1345(10) 0.0895(8) 0.7450(10) 0.098(5) Uiso 1.000000 1 R . . .
H52b H 0.1738(10) 0.0193(8) 0.6903(10) 0.098(5) Uiso 1.000000 1 R . . .
C53 C 0.3170(9) 0.0955(7) 0.6931(9) 0.073(3) Uani 1.000000 1 . . . .
H53a H 0.3339(9) 0.0886(7) 0.6375(9) 0.087(4) Uiso 1.000000 1 R . . .
H53b H 0.2811(9) 0.1499(7) 0.7003(9) 0.087(4) Uiso 1.000000 1 R . . .
C54 C 0.4076(9) 0.0937(7) 0.7085(9) 0.071(3) Uani 1.000000 1 . . . .
H54a H 0.3892(9) 0.0967(7) 0.7654(9) 0.085(4) Uiso 1.000000 1 R . . .
H54b H 0.4440(9) 0.1438(7) 0.6754(9) 0.085(4) Uiso 1.000000 1 R . . .
C55 C 0.2129(9) -0.3135(7) 0.9182(8) 0.067(3) Uani 1.000000 1 . . . .
H55a H 0.1664(9) -0.2774(7) 0.9540(8) 0.081(4) Uiso 1.000000 1 R . . .
H55b H 0.1869(9) -0.3699(7) 0.9358(8) 0.081(4) Uiso 1.000000 1 R . . .
C56 C 0.3063(9) -0.3191(7) 0.9287(7) 0.064(3) Uani 1.000000 1 . . . .
H56a H 0.3540(9) -0.3548(7) 0.8932(7) 0.077(3) Uiso 1.000000 1 R . . .
H56b H 0.2964(9) -0.3448(7) 0.9847(7) 0.077(3) Uiso 1.000000 1 R . . .
C57 C 0.4269(9) -0.2374(7) 0.9231(7) 0.062(3) Uani 1.000000 1 . . . .
H57a H 0.4159(9) -0.2653(7) 0.9788(7) 0.074(3) Uiso 1.000000 1 R . . .
H57b H 0.4791(9) -0.2694(7) 0.8866(7) 0.074(3) Uiso 1.000000 1 R . . .
C58 C 0.4569(9) -0.1504(8) 0.9092(7) 0.065(3) Uani 1.000000 1 . . . .
H58a H 0.4042(9) -0.1180(8) 0.9449(7) 0.078(3) Uiso 1.000000 1 R . . .
H58b H 0.5144(9) -0.1517(8) 0.9221(7) 0.078(3) Uiso 1.000000 1 R . . .
C59 C 0.5007(9) -0.0263(7) 0.8145(8) 0.064(3) Uani 1.000000 1 . . . .
H59a H 0.5475(9) -0.0218(7) 0.8381(8) 0.077(3) Uiso 1.000000 1 R . . .
H59b H 0.4412(9) 0.0068(7) 0.8406(8) 0.077(3) Uiso 1.000000 1 R . . .
C60 C 0.5421(9) 0.0076(7) 0.7275(8) 0.064(3) Uani 1.000000 1 . . . .
H60a H 0.5955(9) -0.0308(7) 0.7009(8) 0.077(3) Uiso 1.000000 1 R . . .
H60b H 0.5695(9) 0.0621(7) 0.7186(8) 0.077(3) Uiso 1.000000 1 R . . .
C61 C 0.1892(13) -0.0961(11) 1.0097(11) 0.105(4) Uani 1.000000 1 D U . .
H61a H 0.1749(13) -0.1540(11) 1.0124(11) 0.126(5) Uiso 0.66(3) 1 R . P 1
H61b H 0.2347(13) -0.0981(11) 1.0362(11) 0.126(5) Uiso 0.66(3) 1 R . P 1
H61c H 0.1290(13) -0.1219(11) 1.0193(11) 0.126(5) Uiso 0.34(3) 1 R . P 2
H61d H 0.2351(13) -0.1414(11) 1.0197(11) 0.126(5) Uiso 0.34(3) 1 R . P 2
C62 C 0.1023(19) -0.0495(14) 1.0478(17) 0.108(6) Uani 0.66(3) 1 D U P 1
H62a H 0.0458(19) -0.0710(14) 1.0451(17) 0.130(7) Uiso 0.66(3) 1 R . P 1
H62b H 0.0904(19) -0.0508(14) 1.1044(17) 0.130(7) Uiso 0.66(3) 1 R . P 1
C63 C 0.123(2) 0.0352(15) 0.9997(17) 0.108(6) Uani 0.66(3) 1 D U P 1
H63a H 0.073(2) 0.0558(15) 0.9784(17) 0.130(7) Uiso 0.66(3) 1 R . P 1
H63b H 0.124(2) 0.0737(15) 1.0337(17) 0.130(7) Uiso 0.66(3) 1 R . P 1
C64 C 0.2184(14) 0.0334(11) 0.9329(12) 0.115(5) Uani 1.000000 1 D U . .
H64a H 0.2698(14) 0.0508(11) 0.9455(12) 0.138(6) Uiso 0.66(3) 1 R . P 1
H64b H 0.2175(14) 0.0690(11) 0.8828(12) 0.138(6) Uiso 0.66(3) 1 R . P 1
H64c H 0.2824(14) 0.0564(11) 0.9159(12) 0.138(6) Uiso 0.34(3) 1 R . P 2
H64d H 0.1872(14) 0.0644(11) 0.8967(12) 0.138(6) Uiso 0.34(3) 1 R . P 2
C65 C 0.168(5) -0.0385(19) 1.0660(14) 0.109(7) Uani 0.34(3) 1 D U P 2
H65a H 0.107(5) -0.0513(19) 1.1130(14) 0.131(8) Uiso 0.34(3) 1 R . P 2
H65b H 0.221(5) -0.0398(19) 1.0844(14) 0.131(8) Uiso 0.34(3) 1 R . P 2
C66 C 0.159(5) 0.043(2) 1.0145(18) 0.109(7) Uani 0.34(3) 1 D U P 2
H66a H 0.183(5) 0.088(2) 1.0286(18) 0.131(8) Uiso 0.34(3) 1 R . P 2
H66b H 0.091(5) 0.057(2) 1.0211(18) 0.131(8) Uiso 0.34(3) 1 R . P 2
N3 N 0.4616(18) 0.9837(19) 0.0208(14) 0.069(6) Uani 0.56(4) 1 . U P 1
C67 C 0.467(2) 0.9034(9) 0.0708(14) 0.076(5) Uani 0.56(4) 1 . U P 1
C72 C 0.3831(15) 0.8623(16) 0.1213(14) 0.080(5) Uani 0.56(4) 1 G U P 1
H72 H 0.3221(15) 0.8874(16) 0.1239(14) 0.096(6) Uiso 0.56(4) 1 R . P 1
C71 C 0.3885(14) 0.7845(17) 0.1680(13) 0.082(5) Uani 0.56(4) 1 G U P 1
H71 H 0.3311(14) 0.7564(17) 0.2024(13) 0.099(6) Uiso 0.56(4) 1 R . P 1
C70 C 0.4778(19) 0.7478(10) 0.1642(16) 0.082(5) Uani 0.56(4) 1 G U P 1
H70 H 0.4815(19) 0.6946(10) 0.1961(16) 0.098(6) Uiso 0.56(4) 1 R . P 1
C69 C 0.5618(14) 0.7889(15) 0.1137(16) 0.082(5) Uani 0.56(4) 1 G U P 1
H69 H 0.6228(14) 0.7638(15) 0.1111(16) 0.098(6) Uiso 0.56(4) 1 R . P 1
C68 C 0.5564(17) 0.8667(16) 0.0670(14) 0.075(5) Uani 0.56(4) 1 G U P 1
H68 H 0.6138(17) 0.8948(16) 0.0326(14) 0.090(6) Uiso 0.56(4) 1 R . P 1
N4 N 0.542(2) 0.973(2) -0.002(2) 0.074(7) Uani 0.44(4) 1 . U P 2
C73 C 0.503(3) 0.9006(13) 0.0573(16) 0.073(5) Uani 0.44(4) 1 . U P 2
C78 C 0.409(2) 0.8848(17) 0.1118(18) 0.079(5) Uani 0.44(4) 1 G U P 2
H78 H 0.358(2) 0.9251(17) 0.1113(18) 0.094(6) Uiso 0.44(4) 1 R . P 2
C77 C 0.3896(17) 0.810(2) 0.1669(16) 0.081(5) Uani 0.44(4) 1 G U P 2
H77 H 0.3255(17) 0.799(2) 0.2041(16) 0.097(6) Uiso 0.44(4) 1 R . P 2
C76 C 0.464(2) 0.7513(14) 0.1675(18) 0.083(5) Uani 0.44(4) 1 G U P 2
H76 H 0.451(2) 0.7003(14) 0.2051(18) 0.099(6) Uiso 0.44(4) 1 R . P 2
C75 C 0.558(2) 0.7671(19) 0.113(2) 0.082(5) Uani 0.44(4) 1 G U P 2
H75 H 0.609(2) 0.7268(19) 0.113(2) 0.098(6) Uiso 0.44(4) 1 R . P 2
C74 C 0.5775(18) 0.842(2) 0.0580(17) 0.079(5) Uani 0.44(4) 1 G U P 2
H74 H 0.6417(18) 0.852(2) 0.0207(17) 0.095(6) Uiso 0.44(4) 1 R . P 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
U1 0.00000005(5) -0.00000006(2) -0.00000011(3) -0.00000001(2) -0.000000008(17)
0.00000019(4) -0.00000008(3) -0.00000003(2) 0.00000007(2) -0.00000036(6)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
U1 -0.000000081(3) 0.0000000076(13) 0.0000000317(19) 0.0000000043(9)
-0.0000000024(9) 0.0000000009(19) -0.0000000091(11) -0.0000000126(7)
0.0000000219(11) -0.000000081(3) 0.000000005(2) 0.0000000090(11)
0.0000000100(11) -0.000000045(2) 0.000000200(6)


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 2.1421(7) . ?
U1 O2 2.208(6) . ?
U1 O3 2.223(6) . ?
U1 O4 2.204(6) . ?
O2 C1 1.302(12) . ?
O3 C15 1.352(11) . ?
O4 C29 1.366(12) . ?
C1 C2 1.440(14) . ?
C1 C6 1.425(14) . ?
C2 C3 1.385(15) . ?
C2 C7 1.518(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(15) . ?
C6 C11 1.541(14) . ?
C7 C8 1.532(16) . ?
C7 C9 1.571(13) . ?
C7 C10 1.559(14) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 C12 1.538(17) . ?
C11 C13 1.544(16) . ?
C11 C14 1.506(16) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 C16 1.437(14) . ?
C15 C20 1.414(16) . ?
C16 C17 1.382(15) . ?
C16 C21 1.526(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.355(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(15) . ?
C20 C25 1.519(15) . ?
C21 C22 1.529(15) . ?
C21 C23 1.554(13) . ?
C21 C24 1.536(13) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 C26 1.524(17) . ?
C25 C27 1.537(14) . ?
C25 C28 1.560(14) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 C30 1.406(14) . ?
C29 C34 1.436(15) . ?
C30 C31 1.377(15) . ?
C30 C35 1.556(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(17) . ?
C34 C39 1.525(16) . ?
C35 C36 1.531(14) . ?
C35 C37 1.538(14) . ?
C35 C38 1.515(15) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 C40 1.537(19) . ?
C39 C41 1.549(17) . ?
C39 C42 1.509(19) . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
K1 O00C 2.796(7) . ?
K1 O5 2.896(7) . ?
K1 O6 2.968(8) . ?
K1 O7 2.837(8) . ?
K1 O8 2.792(8) . ?
K1 O9 2.813(7) . ?
K1 O10 3.212(13) . ?
K1 N1 3.030(9) . ?
K1 N2 3.052(8) . ?
O00C C58 1.410(13) . ?
O00C C59 1.420(13) . ?
O5 C44 1.413(12) . ?
O5 C45 1.420(13) . ?
O6 C46 1.420(12) . ?
O6 C47 1.430(12) . ?
O7 C50 1.411(14) . ?
O7 C51 1.421(14) . ?
O8 C52 1.460(15) . ?
O8 C53 1.408(14) . ?
O9 C56 1.434(13) . ?
O9 C57 1.402(13) . ?
O10 C61 1.43(2) . ?
O10 C64 1.44(2) . ?
N1 C43 1.466(15) . ?
N1 C49 1.442(15) . ?
N1 C55 1.450(16) . ?
N2 C48 1.460(15) . ?
N2 C54 1.474(14) . ?
N2 C60 1.465(13) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C43 C44 1.492(17) . ?
C44 H44a 0.9900 . ?
C44 H44b 0.9900 . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C45 C46 1.483(15) . ?
C46 H46a 0.9900 . ?
C46 H46b 0.9900 . ?
C47 H47a 0.9900 . ?
C47 H47b 0.9900 . ?
C47 C48 1.510(16) . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
C49 C50 1.509(18) . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
C51 C52 1.485(18) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C53 C54 1.506(18) . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C55 C56 1.494(18) . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C57 C58 1.493(17) . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C59 C60 1.479(18) . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?
C61 H61a 0.9900 . ?
C61 H61b 0.9900 . ?
C61 H61c 0.9900 . ?
C61 H61d 0.9900 . ?
C61 C62 1.431(19) . ?
C61 C65 1.48(2) . ?
C62 H62a 0.9900 . ?
C62 H62b 0.9900 . ?
C62 C63 1.47(2) . ?
C63 H63a 0.9900 . ?
C63 H63b 0.9900 . ?
C63 C64 1.47(2) . ?
C64 H64a 0.9900 . ?
C64 H64b 0.9900 . ?
C64 H64c 0.9900 . ?
C64 H64d 0.9900 . ?
C64 C66 1.45(2) . ?
C65 H65a 0.9900 . ?
C65 H65b 0.9900 . ?
C65 C66 1.49(2) . ?
C66 H66a 0.9900 . ?
C66 H66b 0.9900 . ?
N3 N3 1.22(5) 2_675 ?
N3 C67 1.45(3) . ?
C67 C72 1.3900 . ?
C67 C68 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
N4 N4 1.45(7) 2_675 ?
N4 C73 1.43(5) . ?
C73 C78 1.3900 . ?
C73 C74 1.3900 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 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
O2 U1 O1 133.97(17) . . ?
O3 U1 O1 99.18(16) . . ?
O3 U1 O2 96.7(2) . . ?
O4 U1 O1 100.96(16) . . ?
O4 U1 O2 95.5(2) . . ?
O4 U1 O3 137.6(2) . . ?
U1 O1 U1 180.0 2_566 . ?
C1 O2 U1 171.7(6) . . ?
C15 O3 U1 174.1(6) . . ?
C29 O4 U1 170.3(6) . . ?
C2 C1 O2 118.2(9) . . ?
C6 C1 O2 122.0(9) . . ?
C6 C1 C2 119.8(9) . . ?
C3 C2 C1 118.6(10) . . ?
C7 C2 C1 122.9(9) . . ?
C7 C2 C3 118.5(10) . . ?
H3 C3 C2 119.4(7) . . ?
C4 C3 C2 121.2(11) . . ?
C4 C3 H3 119.4(7) . . ?
H4 C4 C3 120.5(7) . . ?
C5 C4 C3 119.1(11) . . ?
C5 C4 H4 120.5(8) . . ?
H5 C5 C4 118.2(7) . . ?
C6 C5 C4 123.5(11) . . ?
C6 C5 H5 118.2(7) . . ?
C5 C6 C1 117.7(10) . . ?
C11 C6 C1 126.0(9) . . ?
C11 C6 C5 116.3(10) . . ?
C8 C7 C2 111.8(8) . . ?
C9 C7 C2 110.1(9) . . ?
C9 C7 C8 109.8(9) . . ?
C10 C7 C2 113.9(9) . . ?
C10 C7 C8 106.1(9) . . ?
C10 C7 C9 104.9(8) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C12 C11 C6 109.3(10) . . ?
C13 C11 C6 108.2(9) . . ?
C13 C11 C12 108.2(10) . . ?
C14 C11 C6 116.2(9) . . ?
C14 C11 C12 107.2(10) . . ?
C14 C11 C13 107.5(9) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C16 C15 O3 119.3(9) . . ?
C20 C15 O3 120.4(9) . . ?
C20 C15 C16 120.3(9) . . ?
C17 C16 C15 117.9(11) . . ?
C21 C16 C15 122.3(9) . . ?
C21 C16 C17 119.7(9) . . ?
H17 C17 C16 119.2(7) . . ?
C18 C17 C16 121.6(11) . . ?
C18 C17 H17 119.2(7) . . ?
H18 C18 C17 120.2(7) . . ?
C19 C18 C17 119.6(11) . . ?
C19 C18 H18 120.2(8) . . ?
H19 C19 C18 118.6(8) . . ?
C20 C19 C18 122.8(13) . . ?
C20 C19 H19 118.6(8) . . ?
C19 C20 C15 117.7(10) . . ?
C25 C20 C15 123.3(9) . . ?
C25 C20 C19 119.0(11) . . ?
C22 C21 C16 111.2(8) . . ?
C23 C21 C16 109.3(8) . . ?
C23 C21 C22 112.2(9) . . ?
C24 C21 C16 113.4(9) . . ?
C24 C21 C22 105.5(9) . . ?
C24 C21 C23 105.1(8) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C21 109.5 . . ?
H23b C23 C21 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C21 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C26 C25 C20 113.5(9) . . ?
C27 C25 C20 109.7(9) . . ?
C27 C25 C26 105.5(9) . . ?
C28 C25 C20 110.7(9) . . ?
C28 C25 C26 105.8(10) . . ?
C28 C25 C27 111.5(9) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 C25 109.5 . . ?
H27b C27 C25 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C25 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C30 C29 O4 121.8(9) . . ?
C34 C29 O4 118.7(8) . . ?
C34 C29 C30 119.5(10) . . ?
C31 C30 C29 118.7(11) . . ?
C35 C30 C29 122.4(9) . . ?
C35 C30 C31 119.0(10) . . ?
H31 C31 C30 118.8(7) . . ?
C32 C31 C30 122.5(11) . . ?
C32 C31 H31 118.8(7) . . ?
H32 C32 C31 120.7(7) . . ?
C33 C32 C31 118.5(12) . . ?
C33 C32 H32 120.7(8) . . ?
H33 C33 C32 118.9(8) . . ?
C34 C33 C32 122.3(13) . . ?
C34 C33 H33 118.9(7) . . ?
C33 C34 C29 118.1(11) . . ?
C39 C34 C29 123.7(10) . . ?
C39 C34 C33 118.2(11) . . ?
C36 C35 C30 109.0(8) . . ?
C37 C35 C30 110.5(8) . . ?
C37 C35 C36 110.9(10) . . ?
C38 C35 C30 112.2(10) . . ?
C38 C35 C36 107.1(9) . . ?
C38 C35 C37 107.0(9) . . ?
H36a C36 C35 109.5 . . ?
H36b C36 C35 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C35 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37a C37 C35 109.5 . . ?
H37b C37 C35 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C35 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C35 109.5 . . ?
H38b C38 C35 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C35 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
C40 C39 C34 113.2(10) . . ?
C41 C39 C34 109.8(10) . . ?
C41 C39 C40 105.0(11) . . ?
C42 C39 C34 109.6(10) . . ?
C42 C39 C40 108.2(12) . . ?
C42 C39 C41 111.0(11) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42a C42 C39 109.5 . . ?
H42b C42 C39 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C39 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
O5 K1 O00C 118.2(2) . . ?
O6 K1 O00C 95.5(2) . . ?
O6 K1 O5 58.7(2) . . ?
O7 K1 O00C 143.8(3) . . ?
O7 K1 O5 94.0(2) . . ?
O7 K1 O6 116.4(2) . . ?
O8 K1 O00C 103.5(2) . . ?
O8 K1 O5 130.0(2) . . ?
O8 K1 O6 92.8(2) . . ?
O8 K1 O7 60.8(2) . . ?
O9 K1 O00C 60.8(2) . . ?
O9 K1 O5 95.7(2) . . ?
O9 K1 O6 133.4(2) . . ?
O9 K1 O7 102.5(2) . . ?
O9 K1 O8 129.8(3) . . ?
O10 K1 O00C 72.5(3) . . ?
O10 K1 O5 151.7(3) . . ?
O10 K1 O6 149.4(3) . . ?
O10 K1 O7 71.3(3) . . ?
O10 K1 O8 64.2(3) . . ?
O10 K1 O9 65.6(3) . . ?
N1 K1 O00C 120.5(2) . . ?
N1 K1 O5 60.0(2) . . ?
N1 K1 O6 118.1(2) . . ?
N1 K1 O7 60.1(2) . . ?
N1 K1 O8 120.6(2) . . ?
N1 K1 O9 60.6(2) . . ?
N1 K1 O10 91.8(3) . . ?
N2 K1 O00C 61.1(2) . . ?
N2 K1 O5 117.1(2) . . ?
N2 K1 O6 58.9(2) . . ?
N2 K1 O7 120.3(2) . . ?
N2 K1 O8 60.3(2) . . ?
N2 K1 O9 121.5(2) . . ?
N2 K1 O10 91.2(3) . . ?
N2 K1 N1 177.0(3) . . ?
C58 O00C K1 114.6(6) . . ?
C59 O00C K1 112.0(6) . . ?
C59 O00C C58 112.1(9) . . ?
C44 O5 K1 115.0(6) . . ?
C45 O5 K1 115.0(5) . . ?
C45 O5 C44 112.0(8) . . ?
C46 O6 K1 111.3(6) . . ?
C47 O6 K1 113.8(6) . . ?
C47 O6 C46 111.9(8) . . ?
C50 O7 K1 114.2(6) . . ?
C51 O7 K1 113.2(6) . . ?
C51 O7 C50 110.2(9) . . ?
C52 O8 K1 114.0(7) . . ?
C53 O8 K1 119.7(7) . . ?
C53 O8 C52 112.4(9) . . ?
C56 O9 K1 118.3(6) . . ?
C57 O9 K1 114.3(6) . . ?
C57 O9 C56 112.7(8) . . ?
C61 O10 K1 129.0(10) . . ?
C64 O10 K1 126.0(10) . . ?
C64 O10 C61 104.7(14) . . ?
C43 N1 K1 109.2(7) . . ?
C49 N1 K1 108.8(7) . . ?
C49 N1 C43 109.4(9) . . ?
C55 N1 K1 108.2(6) . . ?
C55 N1 C43 110.4(9) . . ?
C55 N1 C49 110.9(10) . . ?
C48 N2 K1 111.8(5) . . ?
C54 N2 K1 106.5(7) . . ?
C54 N2 C48 110.7(9) . . ?
C60 N2 K1 106.9(6) . . ?
C60 N2 C48 109.3(9) . . ?
C60 N2 C54 111.5(9) . . ?
H43a C43 N1 108.6(6) . . ?
H43b C43 N1 108.6(6) . . ?
H43b C43 H43a 107.5 . . ?
C44 C43 N1 114.8(10) . . ?
C44 C43 H43a 108.6(7) . . ?
C44 C43 H43b 108.6(6) . . ?
C43 C44 O5 109.5(9) . . ?
H44a C44 O5 109.8(6) . . ?
H44a C44 C43 109.8(6) . . ?
H44b C44 O5 109.8(6) . . ?
H44b C44 C43 109.8(7) . . ?
H44b C44 H44a 108.23260930(2) . . ?
H45a C45 O5 109.8(6) . . ?
H45b C45 O5 109.8(5) . . ?
H45b C45 H45a 108.248741662(17) . . ?
C46 C45 O5 109.4(8) . . ?
C46 C45 H45a 109.8(6) . . ?
C46 C45 H45b 109.8(6) . . ?
C45 C46 O6 109.7(9) . . ?
H46a C46 O6 109.7(5) . . ?
H46a C46 C45 109.7(6) . . ?
H46b C46 O6 109.7(5) . . ?
H46b C46 C45 109.7(6) . . ?
H46b C46 H46a 108.2 . . ?
H47a C47 O6 109.9(5) . . ?
H47b C47 O6 109.9(5) . . ?
H47b C47 H47a 108.3 . . ?
C48 C47 O6 109.1(9) . . ?
C48 C47 H47a 109.9(6) . . ?
C48 C47 H47b 109.9(6) . . ?
C47 C48 N2 113.8(8) . . ?
H48a C48 N2 108.8(6) . . ?
H48a C48 C47 108.8(6) . . ?
H48b C48 N2 108.8(5) . . ?
H48b C48 C47 108.8(6) . . ?
H48b C48 H48a 107.7 . . ?
H49a C49 N1 108.5(7) . . ?
H49b C49 N1 108.5(6) . . ?
H49b C49 H49a 107.513588339(17) . . ?
C50 C49 N1 115.1(10) . . ?
C50 C49 H49a 108.5(8) . . ?
C50 C49 H49b 108.5(7) . . ?
C49 C50 O7 107.9(11) . . ?
H50a C50 O7 110.1(7) . . ?
H50a C50 C49 110.1(8) . . ?
H50b C50 O7 110.1(6) . . ?
H50b C50 C49 110.1(6) . . ?
H50b C50 H50a 108.44412001(2) . . ?
H51a C51 O7 110.0(6) . . ?
H51b C51 O7 110.0(7) . . ?
H51b C51 H51a 108.382971076(15) . . ?
C52 C51 O7 108.4(11) . . ?
C52 C51 H51a 110.0(7) . . ?
C52 C51 H51b 110.0(8) . . ?
C51 C52 O8 109.1(10) . . ?
H52a C52 O8 109.9(6) . . ?
H52a C52 C51 109.9(7) . . ?
H52b C52 O8 109.9(8) . . ?
H52b C52 C51 109.9(8) . . ?
H52b C52 H52a 108.3 . . ?
H53a C53 O8 109.9(7) . . ?
H53b C53 O8 109.9(6) . . ?
H53b C53 H53a 108.313808680(16) . . ?
C54 C53 O8 108.9(10) . . ?
C54 C53 H53a 109.9(8) . . ?
C54 C53 H53b 109.9(6) . . ?
C53 C54 N2 113.8(10) . . ?
H54a C54 N2 108.8(7) . . ?
H54a C54 C53 108.8(8) . . ?
H54b C54 N2 108.8(6) . . ?
H54b C54 C53 108.8(6) . . ?
H54b C54 H54a 107.680160045(14) . . ?
H55a C55 N1 108.4(7) . . ?
H55b C55 N1 108.4(6) . . ?
H55b C55 H55a 107.43796444(2) . . ?
C56 C55 N1 115.7(9) . . ?
C56 C55 H55a 108.4(7) . . ?
C56 C55 H55b 108.4(6) . . ?
C55 C56 O9 109.8(9) . . ?
H56a C56 O9 109.7(6) . . ?
H56a C56 C55 109.7(7) . . ?
H56b C56 O9 109.7(6) . . ?
H56b C56 C55 109.7(6) . . ?
H56b C56 H56a 108.19417717(2) . . ?
H57a C57 O9 109.5(6) . . ?
H57b C57 O9 109.5(6) . . ?
H57b C57 H57a 108.1 . . ?
C58 C57 O9 110.8(9) . . ?
C58 C57 H57a 109.5(6) . . ?
C58 C57 H57b 109.5(7) . . ?
C57 C58 O00C 110.5(9) . . ?
H58a C58 O00C 109.6(6) . . ?
H58a C58 C57 109.6(7) . . ?
H58b C58 O00C 109.6(6) . . ?
H58b C58 C57 109.6(6) . . ?
H58b C58 H58a 108.10617150(2) . . ?
H59a C59 O00C 109.6(5) . . ?
H59b C59 O00C 109.6(6) . . ?
H59b C59 H59a 108.1 . . ?
C60 C59 O00C 110.5(9) . . ?
C60 C59 H59a 109.6(6) . . ?
C60 C59 H59b 109.6(7) . . ?
C59 C60 N2 113.1(10) . . ?
H60a C60 N2 109.0(6) . . ?
H60a C60 C59 109.0(7) . . ?
H60b C60 N2 109.0(5) . . ?
H60b C60 C59 109.0(6) . . ?
H60b C60 H60a 107.8 . . ?
H61a C61 O10 110.5(9) . . ?
H61b C61 O10 110.5(10) . . ?
H61b C61 H61a 108.7 . . ?
H61c C61 O10 109.3(10) . . ?
H61c C61 H61a 47.7 . . ?
H61c C61 H61b 139.3 . . ?
H61d C61 O10 109.3(9) . . ?
H61d C61 H61a 62.6 . . ?
H61d C61 H61b 49.9 . . ?
H61d C61 H61c 108.0 . . ?
C62 C61 O10 106.2(17) . . ?
C62 C61 H61a 110.5(14) . . ?
C62 C61 H61b 110.5(17) . . ?
C62 C61 H61c 65.2(15) . . ?
C62 C61 H61d 143.8(14) . . ?
C65 C61 O10 111.4(16) . . ?
C65 C61 H61a 137.3(15) . . ?
C65 C61 H61b 63(3) . . ?
C65 C61 H61c 109(3) . . ?
C65 C61 H61d 109(2) . . ?
C65 C61 C62 49(3) . . ?
H62a C62 C61 111.4(16) . . ?
H62b C62 C61 111.4(16) . . ?
H62b C62 H62a 109.2 . . ?
C63 C62 C61 102.1(19) . . ?
C63 C62 H62a 111.4(19) . . ?
C63 C62 H62b 111.4(18) . . ?
H63a C63 C62 109.8(19) . . ?
H63b C63 C62 109.8(18) . . ?
H63b C63 H63a 108.22520(8) . . ?
C64 C63 C62 110(2) . . ?
C64 C63 H63a 109.8(18) . . ?
C64 C63 H63b 109.8(17) . . ?
C63 C64 O10 100.6(16) . . ?
H64a C64 O10 111.6(11) . . ?
H64a C64 C63 111.6(18) . . ?
H64b C64 O10 111.6(10) . . ?
H64b C64 C63 111.6(16) . . ?
H64b C64 H64a 109.42840205(3) . . ?
H64c C64 O10 109.8(10) . . ?
H64c C64 C63 137.3(17) . . ?
H64c C64 H64a 29.0 . . ?
H64c C64 H64b 84.5 . . ?
H64d C64 O10 109.8(11) . . ?
H64d C64 C63 87.9(17) . . ?
H64d C64 H64a 129.14967027(2) . . ?
H64d C64 H64b 25.3 . . ?
H64d C64 H64c 108.25512672(4) . . ?
C66 C64 O10 109.3(19) . . ?
C66 C64 C63 29(3) . . ?
C66 C64 H64a 83(3) . . ?
C66 C64 H64b 128.2(18) . . ?
C66 C64 H64c 110(3) . . ?
C66 C64 H64d 110(2) . . ?
H65a C65 C61 112(2) . . ?
H65b C65 C61 112(3) . . ?
H65b C65 H65a 109.4 . . ?
C66 C65 C61 101(2) . . ?
C66 C65 H65a 112(3) . . ?
C66 C65 H65b 112(4) . . ?
C65 C66 C64 106.3(19) . . ?
H66a C66 C64 110(3) . . ?
H66a C66 C65 110(3) . . ?
H66b C66 C64 110(3) . . ?
H66b C66 C65 110(3) . . ?
H66b C66 H66a 108.7 . . ?
C72 C67 N3 120.0 . . ?
C68 C67 N3 120.0 . . ?
C68 C67 C72 120.0 . . ?
H72 C72 C67 120.0(9) . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0(9) . . ?
H71 C71 C72 120.0(9) . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0(9) . . ?
H70 C70 C71 120.0(9) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0(9) . . ?
H69 C69 C70 120.0(9) . . ?
C68 C69 C70 120.00000000(2) . . ?
C68 C69 H69 120.0(9) . . ?
C69 C68 C67 120.00000000(2) . . ?
H68 C68 C67 120.0(9) . . ?
H68 C68 C69 120.0(9) . . ?
C78 C73 N4 130.8 . . ?
C74 C73 N4 109.1 . . ?
C74 C73 C78 120.0 . . ?
H78 C78 C73 120.0(12) . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0(12) . . ?
H77 C77 C78 120.0(12) . . ?
C76 C77 C78 120.000000000(19) . . ?
C76 C77 H77 120.0(12) . . ?
H76 C76 C77 120.0(12) . . ?
C75 C76 C77 120.00000000(4) . . ?
C75 C76 H76 120.0(12) . . ?
H75 C75 C76 120.0(12) . . ?
C74 C75 C76 120.00000000(3) . . ?
C74 C75 H75 120.0(12) . . ?
C75 C74 C73 120.00000000(4) . . ?
H74 C74 C73 120.0(12) . . ?
H74 C74 C75 120.0(12) . . ?

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
O2 C1 C2 C3 -179.2(11) . . . . ?
O2 C1 C2 C7 -1.0(11) . . . . ?
O2 C1 C6 C5 179.3(12) . . . . ?
O2 C1 C6 C11 1.0(12) . . . . ?
O3 C15 C16 C17 176.5(9) . . . . ?
O3 C15 C16 C21 0.2(10) . . . . ?
O3 C15 C20 C19 -176.3(9) . . . . ?
O3 C15 C20 C25 2.6(10) . . . . ?
O4 C29 C30 C31 172.3(9) . . . . ?
O4 C29 C30 C35 -7.2(11) . . . . ?
O4 C29 C34 C33 -172.7(10) . . . . ?
O4 C29 C34 C39 6.3(11) . . . . ?
C1 C2 C3 C4 -2.9(14) . . . . ?
C1 C2 C7 C8 -61.5(11) . . . . ?
C1 C2 C7 C9 60.8(11) . . . . ?
C1 C2 C7 C10 178.3(10) . . . . ?
C1 C6 C5 C4 3.1(15) . . . . ?
C1 C6 C11 C12 -124.9(13) . . . . ?
C1 C6 C11 C13 117.5(12) . . . . ?
C1 C6 C11 C14 -3.6(13) . . . . ?
C2 C3 C4 C5 3.6(18) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C4 C5 C6 C11 -178.5(16) . . . . ?
C5 C6 C11 C12 56.8(13) . . . . ?
C5 C6 C11 C13 -60.8(13) . . . . ?
C5 C6 C11 C14 178.1(12) . . . . ?
C15 C16 C17 C18 1.9(12) . . . . ?
C15 C16 C21 C22 -58.2(10) . . . . ?
C15 C16 C21 C23 66.2(10) . . . . ?
C15 C16 C21 C24 -176.9(10) . . . . ?
C15 C20 C19 C18 -2.4(13) . . . . ?
C15 C20 C25 C26 177.5(11) . . . . ?
C15 C20 C25 C27 59.7(11) . . . . ?
C15 C20 C25 C28 -63.7(11) . . . . ?
C16 C17 C18 C19 -0.9(13) . . . . ?
C17 C18 C19 C20 1.1(16) . . . . ?
C18 C19 C20 C25 178.6(12) . . . . ?
C19 C20 C25 C26 -3.6(12) . . . . ?
C19 C20 C25 C27 -121.3(11) . . . . ?
C19 C20 C25 C28 115.2(11) . . . . ?
C29 C30 C31 C32 4.6(12) . . . . ?
C29 C30 C35 C36 -55.6(10) . . . . ?
C29 C30 C35 C37 66.6(10) . . . . ?
C29 C30 C35 C38 -174.0(10) . . . . ?
C29 C34 C33 C32 -3.7(13) . . . . ?
C29 C34 C39 C40 177.0(13) . . . . ?
C29 C34 C39 C41 -66.0(12) . . . . ?
C29 C34 C39 C42 56.2(12) . . . . ?
C30 C31 C32 C33 -0.8(13) . . . . ?
C31 C32 C33 C34 0.4(14) . . . . ?
C32 C33 C34 C39 177.2(12) . . . . ?
C33 C34 C39 C40 -4.1(14) . . . . ?
C33 C34 C39 C41 112.9(12) . . . . ?
C33 C34 C39 C42 -124.9(12) . . . . ?
K1 O00C C58 C57 46.6(7) . . . . ?
K1 O00C C59 C60 -61.0(7) . . . . ?
K1 O5 C44 C43 -53.0(7) . . . . ?
K1 O5 C45 C46 49.3(6) . . . . ?
K1 O6 C46 C45 52.4(6) . . . . ?
K1 O6 C47 C48 -55.4(6) . . . . ?
K1 O7 C50 C49 -58.3(7) . . . . ?
K1 O7 C51 C52 51.4(8) . . . . ?
K1 O8 C52 C51 48.7(8) . . . . ?
K1 O8 C53 C54 -48.1(8) . . . . ?
K1 O9 C56 C55 -46.5(7) . . . . ?
K1 O9 C57 C58 45.9(7) . . . . ?
K1 O10 C61 C62 -143(2) . . . . ?
K1 O10 C61 C65 164(3) . . . . ?
K1 O10 C64 C63 148(2) . . . . ?
K1 O10 C64 C66 177(3) . . . . ?
K1 N1 C43 C44 -42.6(7) . . . . ?
K1 N1 C49 C50 -38.6(8) . . . . ?
K1 N1 C55 C56 -44.1(7) . . . . ?
K1 N2 C48 C47 -40.8(6) . . . . ?
K1 N2 C54 C53 -47.3(8) . . . . ?
K1 N2 C60 C59 -39.0(7) . . . . ?
O00C C58 C57 O9 -62.7(10) . . . . ?
O00C C59 C60 N2 70.6(10) . . . . ?
O5 C44 C43 N1 66.6(10) . . . . ?
O5 C45 C46 O6 -70.0(9) . . . . ?
O6 C47 C48 N2 66.6(9) . . . . ?
O7 C50 C49 N1 67.2(11) . . . . ?
O7 C51 C52 O8 -67.4(10) . . . . ?
O8 C53 C54 N2 65.9(12) . . . . ?
O9 C56 C55 N1 62.8(10) . . . . ?
O10 C61 C62 C63 -27(2) . . . . ?
O10 C61 C65 C66 23(3) . . . . ?
O10 C64 C63 C62 21(2) . . . . ?
O10 C64 C66 C65 23(3) . . . . ?
C61 C62 C63 C64 4(3) . . . . ?
C61 C65 C66 C64 -27(5) . . . . ?
C62 C63 C64 C66 -90(5) . . . . ?
C63 C64 C66 C65 100(4) . . . . ?
N3 N3 C67 C72 179(3) 2_675 . . . ?
N3 N3 C67 C68 -2(4) 2_675 . . . ?
N3 C67 C72 C71 178.6(12) . . . . ?
N3 C67 C68 C69 -178.6(12) . . . . ?
C67 C72 C71 C70 0(2) . . . . ?
C67 C68 C69 C70 -0(2) . . . . ?
C72 C71 C70 C69 -0(2) . . . . ?
C71 C70 C69 C68 0(2) . . . . ?
N4 N4 C73 C78 -6(4) 2_675 . . . ?
N4 N4 C73 C74 178(3) 2_675 . . . ?
N4 C73 C78 C77 -176.3(17) . . . . ?
N4 C73 C74 C75 177.1(15) . . . . ?
C73 C78 C77 C76 0(3) . . . . ?
C73 C74 C75 C76 0(3) . . . . ?
C78 C77 C76 C75 0(3) . . . . ?
C77 C76 C75 C74 -0(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 166 electrons were 
found in a volume of 939Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[C4H8O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.204 -0.190 0.690 922.5 165.9 '4 thf'
2 0.500 0.500 0.500 16.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# end Validation Reply Form
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 5.394
_oxdiff_exptl_absorpt_empirical_full_min 0.162
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C65 C64 1 2.4000 0.0200 0.0536

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C62 C61 1 1
C62 C63 1 1
C63 C64 1 1
C65 C61 1 1
C66 C64 1 1
C66 C65 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4649 0.0194 0.0344

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O10 C61 0.0200
O10 C64 0.0200
C61 C62 0.0200
C61 C65 0.0200
C62 C63 0.0200
C62 C65 0.0200
C62 C66 0.0200
C63 C64 0.0200
C63 C65 0.0200
C63 C66 0.0200
C64 C66 0.0200
C65 C66 0.0200
N3 C67 0.0400
N3 N4 0.0400
N3 C73 0.0400
C67 C72 0.0200
C67 C68 0.0200
C67 N4 0.0400
C67 C73 0.0200
C67 C78 0.0200
C67 C74 0.0200
C72 C71 0.0200
C72 C73 0.0200
C72 C78 0.0200
C72 C77 0.0200
C71 C70 0.0200
C71 C78 0.0200
C71 C77 0.0200
C71 C76 0.0200
C70 C69 0.0200
C70 C77 0.0200
C70 C76 0.0200
C70 C75 0.0200
C69 C68 0.0200
C69 C76 0.0200
C69 C75 0.0200
C69 C74 0.0200
C68 N4 0.0400
C68 C73 0.0200
C68 C75 0.0200
C68 C74 0.0200
N4 C73 0.0400
C73 C78 0.0200
C73 C74 0.0200
C78 C77 0.0200
C77 C76 0.0200
C76 C75 0.0200
C75 C74 0.0200

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7016 25769 7405 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2984 0 7405 nmt 1.0282 0.0119 -0.0664 -0.0475 0.9651 0.1288 0.1138 -0.1438
0.9805

_twin_special_details            
;
Component 2 rotated by 9.2479° 
around [-0.74 -0.53 -0.42] (reciprocal) or [-0.88 -0.47 0.03] (direct)
;
_vrf_PLAT029_ah719               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: Ths is due to twinning treatment
;
# start Validation Reply Form
_vrf_PLAT976_ah719               
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From O2      .      -2.19 eA-3  
RESPONSE: This is due to absorption artifacts
;
