# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_mr1517
_database_code_depnum_ccdc_archive 'CCDC 1452972'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_audit_creation_date             2015-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C60 H79 N3 O3 S1 U1), 6.5(C H2 Cl2)'
_chemical_formula_sum            'C126.50 H171 Cl13 N6 O6 S2 U2'
_chemical_formula_weight         2872.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'

_cell_length_a                   20.258(5)
_cell_length_b                   20.258(5)
_cell_length_c                   18.302(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6505(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.8670.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2914
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            165921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         1.161
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph curved graphite'
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10199
_reflns_number_total             11217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11217
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+9.1836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          
;
 Refined as a 2-component inversion twin.

 One of the CH2CL2 solvent molecules was situated on a threefold axis and
 was disordered. No hydrogen atoms were included for this disordered
 solvent molecule.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(7) 0.015(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14A,H14B} of C14, {H3A,H3B} of C3, {H10A,H10B} of C100,
  {H11A,H11B} of C110, {H20D,H20E} of C200, {H21C,H21D} of C210, {H15A,H15B} of
  C15, {H16A,H16B} of C16, {H17A,H17B} of C17, {H18A,H18B} of C18, {H19A,H19B}
  of C19, {H21A,H21B} of C21, {H23A,H23B} of C23, {H34A,H34B} of C34, {H35A,
  H35B} of C35, {H36A,H36B} of C36, {H37A,H37B} of C37, {H38A,H38B} of C38,
  {H39A,H39B} of C39
 At 1.5 times of:
  All C(H,H,H) groups, {H2A,H2B} of C2, {H1A,H1B} of C1, {H22A,H22B} of C22,
  All S(H) groups
3. Restrained distances
 C100-Cl11 = C100-Cl12 = C110-Cl13 = C110-Cl14
 1.8 with sigma of 0.01
 Cl11-Cl12 = Cl13-Cl14 = Cl21-Cl22 = Cl23-Cl24
 2.9 with sigma of 0.01
 C200-Cl21 = C200-Cl22 = C210-Cl23 = C210-Cl24
 1.8 with sigma of 0.01
 C300-Cl31
 1.8 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C100 \\sim Cl11 \\sim Cl12 \\sim C110 \\sim Cl13 \\sim Cl14: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C200 \\sim Cl21 \\sim Cl22 \\sim C210 \\sim Cl23 \\sim Cl24: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C300 \\sim Cl31: within 1.7A with sigma of 0.003 and sigma for terminal atoms
of 0.006
Uanis(C100) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(Cl12) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(Cl14) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C200) \\sim Ueq, Uanis(Cl21) \\sim Ueq, Uanis(Cl22) \\sim Ueq,
Uanis(C210) \\sim Ueq, Uanis(Cl23) \\sim Ueq, Uanis(Cl24) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C300) \\sim Ueq, Uanis(Cl31) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
5. Same fragment restrains
{C110, Cl13, Cl14} sigma for 1-2: 0.02, 1-3: 0.04
as
{C100, Cl11, Cl12}
{C110, Cl13, Cl14} sigma for 1-2: 0.02, 1-3: 0.04
as
{C200, Cl21, Cl22}
{C110, Cl13, Cl14} sigma for 1-2: 0.02, 1-3: 0.04
as
{C210, Cl23, Cl24}
6. Others
 Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(Cl13)=Sof(Cl14)=1-FVAR(1)
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(Cl11)=Sof(Cl12)=FVAR(1)
 Sof(C210)=Sof(H21C)=Sof(H21D)=Sof(Cl23)=Sof(Cl24)=1-FVAR(2)
 Sof(C200)=Sof(H20D)=Sof(H20E)=Sof(Cl21)=Sof(Cl22)=FVAR(2)
 Fixed Sof: H1(0.33333) H2(0.33333) C300(0.16667) Cl31(0.33333)
7.a Riding coordinates:
 S1(H1), S2(H2)
7.b Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C31(H31), C32(H32), C33(H33)
7.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C100(H10A,H10B),
 C110(H11A,H11B), C200(H20D,H20E), C210(H21C,H21D)
7.d Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
7.e Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C27(H27), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.6667 0.3333 0.60538(2) 0.01672(8) Uani 1 3 d S T P . .
S1 S 0.6667 0.3333 0.7608(2) 0.0407(7) Uani 1 3 d S T P . .
H1 H 0.6543 0.3084 0.8063 0.061 Uiso 0.3333 1 d R . . . .
O1 O 0.7609(2) 0.3137(2) 0.6200(2) 0.0215(9) Uani 1 1 d . . . . .
N1 N 0.7615(3) 0.3907(3) 0.4911(3) 0.0198(10) Uani 1 1 d . . . . .
C1 C 0.7528(3) 0.3340(3) 0.4340(3) 0.0214(12) Uani 1 1 d . . . . .
H1A H 0.8038 0.3422 0.4209 0.032 Uiso 1 1 calc R . . . .
H1B H 0.7302 0.3426 0.3895 0.032 Uiso 1 1 calc R . . . .
C2 C 0.7475(3) 0.4504(3) 0.4594(4) 0.0228(12) Uani 1 1 d . . . . .
H2A H 0.7823 0.4746 0.4175 0.034 Uiso 1 1 calc R . . . .
H2B H 0.7595 0.4903 0.4966 0.034 Uiso 1 1 calc R . . . .
C3 C 0.8416(3) 0.4310(3) 0.5206(3) 0.0224(12) Uani 1 1 d . . . . .
H3A H 0.8763 0.4645 0.4819 0.027 Uiso 1 1 calc R . . . .
H3B H 0.8443 0.4639 0.5617 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8700(3) 0.3793(3) 0.5467(3) 0.0205(11) Uani 1 1 d . . . . .
C5 C 0.8292(3) 0.3224(3) 0.5992(4) 0.0208(10) Uani 1 1 d . . . . .
C6 C 0.8574(3) 0.2775(3) 0.6275(3) 0.0204(12) Uani 1 1 d . . . . .
C7 C 0.9283(3) 0.2914(3) 0.6000(4) 0.0237(11) Uani 1 1 d . . . . .
H7 H 0.9491 0.2619 0.6185 0.028 Uiso 1 1 calc R . . . .
C8 C 0.9692(3) 0.3460(4) 0.5469(3) 0.0256(13) Uani 1 1 d . . . . .
C9 C 0.9395(3) 0.3899(3) 0.5207(3) 0.0246(13) Uani 1 1 d . . . . .
H9 H 0.9666 0.4276 0.4846 0.030 Uiso 1 1 calc R . . . .
C10 C 0.8144(3) 0.2165(3) 0.6855(3) 0.0218(11) Uani 1 1 d . . . . .
C11 C 0.8105(4) 0.1132(4) 0.7666(4) 0.0331(16) Uani 1 1 d . . . . .
H11 H 0.8394 0.0871 0.7810 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7540(4) 0.1902(4) 0.8111(4) 0.0308(14) Uani 1 1 d . . . . .
H12 H 0.7453 0.2147 0.8546 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6897(4) 0.0952(4) 0.7109(4) 0.0373(16) Uani 1 1 d . . . . .
H13 H 0.6393 0.0572 0.6896 0.045 Uiso 1 1 calc R . . . .
C14 C 0.8561(3) 0.1743(4) 0.7096(3) 0.0253(12) Uani 1 1 d . . . . .
H14A H 0.8650 0.1503 0.6665 0.030 Uiso 1 1 calc R . . . .
H14B H 0.9063 0.2115 0.7303 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7359(3) 0.1555(3) 0.6546(4) 0.0289(13) Uani 1 1 d . . . . .
H15A H 0.7071 0.1806 0.6386 0.035 Uiso 1 1 calc R . . . .
H15B H 0.7439 0.1310 0.6113 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7967(4) 0.1500(5) 0.8353(4) 0.0368(16) Uani 1 1 d . . . . .
H16A H 0.7664 0.1102 0.8719 0.044 Uiso 1 1 calc R . . . .
H16B H 0.8461 0.1870 0.8577 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6771(4) 0.1332(4) 0.7786(4) 0.0389(18) Uani 1 1 d . . . . .
H17A H 0.6491 0.1596 0.7643 0.047 Uiso 1 1 calc R . . . .
H17B H 0.6464 0.0939 0.8154 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8019(3) 0.2529(3) 0.7543(4) 0.0275(12) Uani 1 1 d . . . . .
H18A H 0.7752 0.2808 0.7409 0.033 Uiso 1 1 calc R . . . .
H18B H 0.8518 0.2897 0.7759 0.033 Uiso 1 1 calc R . . . .
C19 C 0.7333(4) 0.0546(4) 0.7351(4) 0.0401(18) Uani 1 1 d . . . . .
H19A H 0.7034 0.0157 0.7725 0.048 Uiso 1 1 calc R . . . .
H19B H 0.7408 0.0287 0.6927 0.048 Uiso 1 1 calc R . . . .
C20 C 1.0450(4) 0.3579(4) 0.5200(4) 0.0381(18) Uani 1 1 d . . . . .
H20A H 1.0565 0.3219 0.5446 0.057 Uiso 1 1 calc R . . . .
H20B H 1.0424 0.3494 0.4671 0.057 Uiso 1 1 calc R . . . .
H20C H 1.0851 0.4102 0.5308 0.057 Uiso 1 1 calc R . . . .
U2 U 1.0000 0.0000 0.50460(2) 0.01010(6) Uani 1 3 d S T P . .
S2 S 1.0000 0.0000 0.35298(13) 0.0245(5) Uani 1 3 d S T P . .
H2 H 1.0176 0.0188 0.3070 0.037 Uiso 0.3333 1 d R . . . .
O2 O 0.88961(19) -0.0069(2) 0.48920(17) 0.0132(7) Uani 1 1 d . . . . .
N2 N 0.9111(2) -0.0747(2) 0.6168(2) 0.0126(8) Uani 1 1 d . . . . .
C21 C 0.9041(3) -0.0253(3) 0.6737(3) 0.0129(10) Uani 1 1 d . . . . .
H21A H 0.9309 -0.0263 0.7185 0.015 Uiso 1 1 calc R . . . .
H21B H 0.8496 -0.0465 0.6860 0.015 Uiso 1 1 calc R . . . .
C22 C 0.9368(3) 0.0566(3) 0.6492(3) 0.0139(10) Uani 1 1 d . . . . .
H22A H 0.9022 0.0592 0.6126 0.021 Uiso 1 1 calc R . . . .
H22B H 0.9393 0.0880 0.6916 0.021 Uiso 1 1 calc R . . . .
C23 C 0.8352(3) -0.1294(3) 0.5840(3) 0.0149(10) Uani 1 1 d . . . . .
H23A H 0.8436 -0.1525 0.5398 0.018 Uiso 1 1 calc R . . . .
H23B H 0.8060 -0.1710 0.6194 0.018 Uiso 1 1 calc R . . . .
C24 C 0.7887(3) -0.0935(3) 0.5635(3) 0.0154(10) Uani 1 1 d . . . . .
C25 C 0.8180(3) -0.0327(3) 0.5132(3) 0.0147(10) Uani 1 1 d . . . . .
C26 C 0.7719(3) -0.0021(3) 0.4912(3) 0.0157(10) Uani 1 1 d . . . . .
C27 C 0.7006(3) -0.0314(3) 0.5240(3) 0.0212(12) Uani 1 1 d . . . . .
H27 H 0.6696 -0.0106 0.5101 0.025 Uiso 1 1 calc R . . . .
C28 C 0.6720(3) -0.0895(4) 0.5761(3) 0.0242(12) Uani 1 1 d . . . . .
C29 C 0.7167(3) -0.1210(3) 0.5942(3) 0.0192(11) Uani 1 1 d . . . . .
H29 H 0.6980 -0.1620 0.6280 0.023 Uiso 1 1 calc R . . . .
C30 C 0.7967(3) 0.0565(3) 0.4288(3) 0.0140(10) Uani 1 1 d . . . . .
C31 C 0.7594(4) 0.1359(4) 0.3493(3) 0.0207(13) Uani 1 1 d . . . . .
H31 H 0.7196 0.1506 0.3410 0.025 Uiso 1 1 calc R . . . .
C32 C 0.8285(3) 0.0740(3) 0.2938(3) 0.0163(10) Uani 1 1 d . . . . .
H32 H 0.8340 0.0489 0.2490 0.020 Uiso 1 1 calc R . . . .
C33 C 0.8974(3) 0.1854(3) 0.3810(3) 0.0199(11) Uani 1 1 d . . . . .
H33 H 0.9471 0.2319 0.3928 0.024 Uiso 1 1 calc R . . . .
C34 C 0.7360(3) 0.0805(3) 0.4137(3) 0.0189(11) Uani 1 1 d . . . . .
H34A H 0.6863 0.0346 0.4028 0.023 Uiso 1 1 calc R . . . .
H34B H 0.7296 0.1050 0.4578 0.023 Uiso 1 1 calc R . . . .
C35 C 0.8727(3) 0.1297(3) 0.4448(3) 0.0157(10) Uani 1 1 d . . . . .
H35A H 0.8671 0.1544 0.4891 0.019 Uiso 1 1 calc R . . . .
H35B H 0.9127 0.1163 0.4545 0.019 Uiso 1 1 calc R . . . .
C36 C 0.7681(3) 0.0981(4) 0.2803(3) 0.0204(11) Uani 1 1 d . . . . .
H36A H 0.7840 0.1342 0.2388 0.024 Uiso 1 1 calc R . . . .
H36B H 0.7186 0.0527 0.2678 0.024 Uiso 1 1 calc R . . . .
C37 C 0.9065(3) 0.1466(3) 0.3120(3) 0.0169(10) Uani 1 1 d . . . . .
H37A H 0.9458 0.1321 0.3206 0.020 Uiso 1 1 calc R . . . .
H37B H 0.9230 0.1825 0.2703 0.020 Uiso 1 1 calc R . . . .
C38 C 0.8052(4) 0.0191(4) 0.3584(2) 0.0150(12) Uani 1 1 d . . . . .
H38A H 0.8441 0.0039 0.3662 0.018 Uiso 1 1 calc R . . . .
H38B H 0.7561 -0.0274 0.3473 0.018 Uiso 1 1 calc R . . . .
C39 C 0.8368(4) 0.2082(4) 0.3663(3) 0.0237(13) Uani 1 1 d . . . . .
H39A H 0.8526 0.2437 0.3243 0.028 Uiso 1 1 calc R . . . .
H39B H 0.8315 0.2345 0.4096 0.028 Uiso 1 1 calc R . . . .
C40 C 0.5945(4) -0.1179(4) 0.6104(5) 0.0428(18) Uani 1 1 d . . . . .
H40A H 0.5716 -0.0889 0.5910 0.064 Uiso 1 1 calc R . . . .
H40B H 0.5616 -0.1720 0.5991 0.064 Uiso 1 1 calc R . . . .
H40C H 0.6001 -0.1111 0.6635 0.064 Uiso 1 1 calc R . . . .
C100 C 0.5668(11) 0.1922(8) 0.9246(11) 0.104(6) Uani 0.651(11) 1 d D U . A 1
H10A H 0.5952 0.2138 0.8786 0.125 Uiso 0.651(11) 1 calc R . . A 1
H10B H 0.5395 0.2198 0.9374 0.125 Uiso 0.651(11) 1 calc R . . A 1
Cl11 Cl 0.6310(7) 0.2018(9) 0.9963(8) 0.177(6) Uani 0.651(11) 1 d D U . A 1
Cl12 Cl 0.4999(4) 0.0915(4) 0.9137(4) 0.117(3) Uani 0.651(11) 1 d D U . A 1
C110 C 0.5700(10) 0.180(3) 0.9028(11) 0.118(9) Uani 0.349(11) 1 d D U . A 2
H11A H 0.5822 0.2261 0.8744 0.142 Uiso 0.349(11) 1 calc R . . A 2
H11B H 0.5742 0.1432 0.8699 0.142 Uiso 0.349(11) 1 calc R . . A 2
Cl13 Cl 0.4757(7) 0.1381(9) 0.9388(6) 0.126(6) Uani 0.349(11) 1 d D U . A 2
Cl14 Cl 0.6351(8) 0.2038(13) 0.9779(10) 0.102(4) Uani 0.349(11) 1 d D U . A 2
C200 C 0.529(3) 0.0065(18) 0.2585(13) 0.196(11) Uani 0.568(11) 1 d D U . B 1
H20D H 0.5697 -0.0030 0.2774 0.235 Uiso 0.568(11) 1 calc R . . B 1
H20E H 0.4807 -0.0425 0.2565 0.235 Uiso 0.568(11) 1 calc R . . B 1
Cl21 Cl 0.5539(7) 0.0495(11) 0.1714(7) 0.216(6) Uani 0.568(11) 1 d D U . B 1
Cl22 Cl 0.5203(10) 0.0748(8) 0.3155(8) 0.213(6) Uani 0.568(11) 1 d D U . B 1
C210 C 0.544(3) 0.093(3) 0.268(3) 0.193(12) Uani 0.432(11) 1 d D U . B 2
H21C H 0.4925 0.0822 0.2549 0.231 Uiso 0.432(11) 1 calc R . . B 2
H21D H 0.5645 0.1320 0.3069 0.231 Uiso 0.432(11) 1 calc R . . B 2
Cl23 Cl 0.6047(16) 0.1254(17) 0.1903(15) 0.295(11) Uani 0.432(11) 1 d D U . B 2
Cl24 Cl 0.5403(11) 0.0066(12) 0.3003(13) 0.226(8) Uani 0.432(11) 1 d D U . B 2
C300 C 0.6667 0.3333 0.221(8) 0.425(6) Uani 0.5 3 d DS TU P . .
Cl31 Cl 0.7032(6) 0.2682(7) 0.2315(5) 0.099(3) Uani 0.3333 1 d D 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 2.844(4) . ?
U1 O1 2.152(4) . ?
U1 O1 2.152(4) 5_665 ?
U1 O1 2.152(4) 4_655 ?
U1 N1 2.680(5) 4_655 ?
U1 N1 2.680(5) . ?
U1 N1 2.680(5) 5_665 ?
S1 H1 0.9410 . ?
O1 C5 1.358(6) . ?
N1 C1 1.497(7) . ?
N1 C2 1.492(7) . ?
N1 C3 1.505(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(8) 5_665 ?
C2 C1 1.517(8) 4_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.502(8) . ?
C4 C5 1.409(8) . ?
C4 C9 1.396(8) . ?
C5 C6 1.395(7) . ?
C6 C7 1.411(7) . ?
C6 C10 1.529(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(8) . ?
C8 C9 1.385(8) . ?
C8 C20 1.513(8) . ?
C9 H9 0.9500 . ?
C10 C14 1.536(7) . ?
C10 C15 1.552(8) . ?
C10 C18 1.543(9) . ?
C11 H11 1.0000 . ?
C11 C14 1.527(8) . ?
C11 C16 1.555(10) . ?
C11 C19 1.526(10) . ?
C12 H12 1.0000 . ?
C12 C16 1.523(9) . ?
C12 C17 1.520(10) . ?
C12 C18 1.549(9) . ?
C13 H13 1.0000 . ?
C13 C15 1.512(9) . ?
C13 C17 1.546(11) . ?
C13 C19 1.542(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
U2 S2 2.775(2) . ?
U2 O2 2.188(3) . ?
U2 O2 2.188(3) 5_765 ?
U2 O2 2.188(3) 4_645 ?
U2 N2 2.650(4) 4_645 ?
U2 N2 2.651(4) . ?
U2 N2 2.650(4) 5_765 ?
S2 H2 0.9186 . ?
O2 C25 1.347(6) . ?
N2 C21 1.498(6) . ?
N2 C22 1.487(6) 4_645 ?
N2 C23 1.500(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(7) . ?
C22 N2 1.487(6) 5_765 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.499(7) . ?
C24 C25 1.409(7) . ?
C24 C29 1.393(7) . ?
C25 C26 1.413(7) . ?
C26 C27 1.393(7) . ?
C26 C30 1.539(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(8) . ?
C28 C29 1.384(8) . ?
C28 C40 1.512(8) . ?
C29 H29 0.9500 . ?
C30 C34 1.558(7) . ?
C30 C35 1.541(7) . ?
C30 C38 1.546(7) . ?
C31 H31 1.0000 . ?
C31 C34 1.529(8) . ?
C31 C36 1.533(8) . ?
C31 C39 1.550(10) . ?
C32 H32 1.0000 . ?
C32 C36 1.547(8) . ?
C32 C37 1.564(8) . ?
C32 C38 1.527(7) . ?
C33 H33 1.0000 . ?
C33 C35 1.523(8) . ?
C33 C37 1.546(8) . ?
C33 C39 1.535(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 Cl11 1.788(11) . ?
C100 Cl12 1.811(12) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 Cl13 1.785(12) . ?
C110 Cl14 1.796(12) . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
C200 Cl21 1.766(12) . ?
C200 Cl22 1.815(12) . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C210 Cl23 1.777(12) . ?
C210 Cl24 1.803(12) . ?
C300 Cl31 1.817(13) . ?
C300 Cl31 1.817(13) 5_665 ?
C300 Cl31 1.817(13) 4_655 ?

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 82.84(11) . . ?
O1 U1 S1 82.84(11) 5_665 . ?
O1 U1 S1 82.84(11) 4_655 . ?
O1 U1 O1 118.47(5) . 5_665 ?
O1 U1 O1 118.47(5) 5_665 4_655 ?
O1 U1 O1 118.47(5) . 4_655 ?
O1 U1 N1 70.57(14) . . ?
O1 U1 N1 85.67(15) . 5_665 ?
O1 U1 N1 85.67(15) 5_665 4_655 ?
O1 U1 N1 70.57(14) 4_655 4_655 ?
O1 U1 N1 70.57(14) 5_665 5_665 ?
O1 U1 N1 134.42(15) 4_655 5_665 ?
O1 U1 N1 134.42(15) 5_665 . ?
O1 U1 N1 85.67(15) 4_655 . ?
O1 U1 N1 134.42(15) . 4_655 ?
N1 U1 S1 141.28(10) . . ?
N1 U1 S1 141.28(10) 4_655 . ?
N1 U1 S1 141.27(10) 5_665 . ?
N1 U1 N1 65.61(16) . 4_655 ?
N1 U1 N1 65.61(16) 5_665 4_655 ?
N1 U1 N1 65.61(16) 5_665 . ?
U1 S1 H1 152.3 . . ?
C5 O1 U1 151.7(4) . . ?
C1 N1 U1 115.4(3) . . ?
C1 N1 C3 110.4(4) . . ?
C2 N1 U1 105.6(3) . . ?
C2 N1 C1 110.6(5) . . ?
C2 N1 C3 106.9(4) . . ?
C3 N1 U1 107.5(3) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.3(5) . 5_665 ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 5_665 . ?
C2 C1 H1B 109.1 5_665 . ?
N1 C2 C1 112.7(5) . 4_655 ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 4_655 . ?
C1 C2 H2B 109.1 4_655 . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N1 114.9(5) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C5 C4 C3 120.9(5) . . ?
C9 C4 C3 119.5(5) . . ?
C9 C4 C5 119.6(5) . . ?
O1 C5 C4 116.2(5) . . ?
O1 C5 C6 122.3(5) . . ?
C6 C5 C4 121.5(5) . . ?
C5 C6 C7 116.5(5) . . ?
C5 C6 C10 122.1(5) . . ?
C7 C6 C10 121.4(5) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 C6 123.3(5) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C20 120.5(5) . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C20 121.1(6) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C6 C10 C14 113.5(5) . . ?
C6 C10 C15 109.5(5) . . ?
C6 C10 C18 110.1(5) . . ?
C14 C10 C15 107.0(5) . . ?
C14 C10 C18 107.3(5) . . ?
C18 C10 C15 109.3(5) . . ?
C14 C11 H11 109.4 . . ?
C14 C11 C16 110.1(6) . . ?
C16 C11 H11 109.4 . . ?
C19 C11 H11 109.4 . . ?
C19 C11 C14 110.0(5) . . ?
C19 C11 C16 108.6(6) . . ?
C16 C12 H12 108.8 . . ?
C16 C12 C18 110.0(5) . . ?
C17 C12 H12 108.8 . . ?
C17 C12 C16 110.3(6) . . ?
C17 C12 C18 110.2(6) . . ?
C18 C12 H12 108.8 . . ?
C15 C13 H13 109.7 . . ?
C15 C13 C17 109.5(5) . . ?
C15 C13 C19 109.8(6) . . ?
C17 C13 H13 109.7 . . ?
C19 C13 H13 109.7 . . ?
C19 C13 C17 108.4(6) . . ?
C10 C14 H14A 109.3 . . ?
C10 C14 H14B 109.3 . . ?
C11 C14 C10 111.7(5) . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C10 C15 H15A 109.3 . . ?
C10 C15 H15B 109.3 . . ?
C13 C15 C10 111.6(5) . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 H16A 110.1 . . ?
C11 C16 H16B 110.1 . . ?
C12 C16 C11 107.9(6) . . ?
C12 C16 H16A 110.1 . . ?
C12 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C12 C17 C13 109.3(5) . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C13 C17 H17A 109.8 . . ?
C13 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C10 C18 C12 110.0(5) . . ?
C10 C18 H18A 109.7 . . ?
C10 C18 H18B 109.7 . . ?
C12 C18 H18A 109.7 . . ?
C12 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C11 C19 C13 109.4(6) . . ?
C11 C19 H19A 109.8 . . ?
C11 C19 H19B 109.8 . . ?
C13 C19 H19A 109.8 . . ?
C13 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 U2 S2 82.60(8) 5_765 . ?
O2 U2 S2 82.60(8) 4_645 . ?
O2 U2 S2 82.60(8) . . ?
O2 U2 O2 118.37(4) 5_765 . ?
O2 U2 O2 118.37(4) 4_645 . ?
O2 U2 O2 118.37(4) 5_765 4_645 ?
O2 U2 N2 84.46(13) 5_765 4_645 ?
O2 U2 N2 84.46(13) 4_645 . ?
O2 U2 N2 71.49(12) 5_765 5_765 ?
O2 U2 N2 71.49(12) 4_645 4_645 ?
O2 U2 N2 84.46(12) . 5_765 ?
O2 U2 N2 135.51(12) . 4_645 ?
O2 U2 N2 135.51(12) 4_645 5_765 ?
O2 U2 N2 135.50(12) 5_765 . ?
O2 U2 N2 71.49(12) . . ?
N2 U2 S2 140.81(9) . . ?
N2 U2 S2 140.81(9) 4_645 . ?
N2 U2 S2 140.81(9) 5_765 . ?
N2 U2 N2 66.36(14) 4_645 . ?
N2 U2 N2 66.36(14) 5_765 4_645 ?
N2 U2 N2 66.36(14) 5_765 . ?
U2 S2 H2 156.3 . . ?
C25 O2 U2 148.4(3) . . ?
C21 N2 U2 114.9(3) . . ?
C21 N2 C23 111.6(4) . . ?
C22 N2 U2 106.1(3) 4_645 . ?
C22 N2 C21 110.6(4) 4_645 . ?
C22 N2 C23 107.9(4) 4_645 . ?
C23 N2 U2 105.3(3) . . ?
N2 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
N2 C21 C22 113.0(4) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
N2 C22 C21 112.8(4) 5_765 . ?
N2 C22 H22A 109.0 5_765 . ?
N2 C22 H22B 109.0 5_765 . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N2 C23 H23A 108.8 . . ?
N2 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 N2 113.7(4) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C25 C24 C23 119.7(5) . . ?
C29 C24 C23 119.5(5) . . ?
C29 C24 C25 120.8(5) . . ?
O2 C25 C24 117.0(4) . . ?
O2 C25 C26 123.8(4) . . ?
C24 C25 C26 119.2(5) . . ?
C25 C26 C30 121.1(4) . . ?
C27 C26 C25 117.5(5) . . ?
C27 C26 C30 121.2(5) . . ?
C26 C27 H27 118.0 . . ?
C26 C27 C28 124.0(5) . . ?
C28 C27 H27 118.0 . . ?
C27 C28 C40 121.3(5) . . ?
C29 C28 C27 117.4(5) . . ?
C29 C28 C40 121.3(5) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C26 C30 C34 111.6(4) . . ?
C26 C30 C35 112.6(4) . . ?
C26 C30 C38 108.3(4) . . ?
C35 C30 C34 107.4(4) . . ?
C35 C30 C38 109.1(4) . . ?
C38 C30 C34 107.6(4) . . ?
C34 C31 H31 109.6 . . ?
C34 C31 C36 109.8(5) . . ?
C34 C31 C39 109.6(5) . . ?
C36 C31 H31 109.6 . . ?
C36 C31 C39 108.8(5) . . ?
C39 C31 H31 109.6 . . ?
C36 C32 H32 109.7 . . ?
C36 C32 C37 108.9(4) . . ?
C37 C32 H32 109.7 . . ?
C38 C32 H32 109.7 . . ?
C38 C32 C36 110.3(5) . . ?
C38 C32 C37 108.6(4) . . ?
C35 C33 H33 109.6 . . ?
C35 C33 C37 109.1(4) . . ?
C35 C33 C39 110.0(5) . . ?
C37 C33 H33 109.6 . . ?
C39 C33 H33 109.6 . . ?
C39 C33 C37 109.0(5) . . ?
C30 C34 H34A 109.4 . . ?
C30 C34 H34B 109.4 . . ?
C31 C34 C30 111.3(5) . . ?
C31 C34 H34A 109.4 . . ?
C31 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C30 C35 H35A 109.3 . . ?
C30 C35 H35B 109.3 . . ?
C33 C35 C30 111.5(4) . . ?
C33 C35 H35A 109.3 . . ?
C33 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C32 109.5(5) . . ?
C31 C36 H36A 109.8 . . ?
C31 C36 H36B 109.8 . . ?
C32 C36 H36A 109.8 . . ?
C32 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C32 C37 H37A 109.8 . . ?
C32 C37 H37B 109.8 . . ?
C33 C37 C32 109.4(4) . . ?
C33 C37 H37A 109.8 . . ?
C33 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C30 C38 H38A 109.4 . . ?
C30 C38 H38B 109.4 . . ?
C32 C38 C30 111.0(5) . . ?
C32 C38 H38A 109.4 . . ?
C32 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C31 C39 H39A 109.8 . . ?
C31 C39 H39B 109.8 . . ?
C33 C39 C31 109.5(5) . . ?
C33 C39 H39A 109.8 . . ?
C33 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C28 C40 H40A 109.5 . . ?
C28 C40 H40B 109.5 . . ?
C28 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H10A C100 H10B 108.5 . . ?
Cl11 C100 H10A 110.2 . . ?
Cl11 C100 H10B 110.2 . . ?
Cl11 C100 Cl12 107.3(9) . . ?
Cl12 C100 H10A 110.2 . . ?
Cl12 C100 H10B 110.2 . . ?
H11A C110 H11B 108.4 . . ?
Cl13 C110 H11A 110.1 . . ?
Cl13 C110 H11B 110.0 . . ?
Cl13 C110 Cl14 108.2(10) . . ?
Cl14 C110 H11A 110.1 . . ?
Cl14 C110 H11B 110.0 . . ?
H20D C200 H20E 108.9 . . ?
Cl21 C200 H20D 110.8 . . ?
Cl21 C200 H20E 110.8 . . ?
Cl21 C200 Cl22 104.6(9) . . ?
Cl22 C200 H20D 110.8 . . ?
Cl22 C200 H20E 110.8 . . ?
H21C C210 H21D 108.4 . . ?
Cl23 C210 H21C 110.1 . . ?
Cl23 C210 H21D 110.1 . . ?
Cl23 C210 Cl24 108.2(11) . . ?
Cl24 C210 H21C 110.1 . . ?
Cl24 C210 H21D 110.1 . . ?
Cl31 C300 Cl31 118.9(16) . 5_665 ?
Cl31 C300 Cl31 118.8(16) 4_655 5_665 ?
Cl31 C300 Cl31 118.8(16) . 4_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C5 C4 14.2(11) . . . . ?
U1 O1 C5 C6 -165.3(5) . . . . ?
U1 N1 C1 C2 -11.9(6) . . . 5_665 ?
U1 N1 C2 C1 -60.2(5) . . . 4_655 ?
U1 N1 C3 C4 74.3(5) . . . . ?
O1 C5 C6 C7 178.6(5) . . . . ?
O1 C5 C6 C10 -1.6(9) . . . . ?
N1 C3 C4 C5 -54.9(7) . . . . ?
N1 C3 C4 C9 127.8(6) . . . . ?
C1 N1 C2 C1 65.3(6) . . . 4_655 ?
C1 N1 C3 C4 -52.4(6) . . . . ?
C2 N1 C1 C2 -131.7(5) . . . 5_665 ?
C2 N1 C3 C4 -172.8(5) . . . . ?
C3 N1 C1 C2 110.2(5) . . . 5_665 ?
C3 N1 C2 C1 -174.5(5) . . . 4_655 ?
C3 C4 C5 O1 4.9(8) . . . . ?
C3 C4 C5 C6 -175.6(5) . . . . ?
C3 C4 C9 C8 176.2(6) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C4 C5 C6 C10 179.0(5) . . . . ?
C5 C4 C9 C8 -1.1(9) . . . . ?
C5 C6 C7 C8 -0.5(9) . . . . ?
C5 C6 C10 C14 -179.4(5) . . . . ?
C5 C6 C10 C15 61.2(7) . . . . ?
C5 C6 C10 C18 -59.0(7) . . . . ?
C6 C7 C8 C9 1.1(10) . . . . ?
C6 C7 C8 C20 179.9(6) . . . . ?
C6 C10 C14 C11 -179.1(5) . . . . ?
C6 C10 C15 C13 -177.9(5) . . . . ?
C6 C10 C18 C12 176.5(5) . . . . ?
C7 C6 C10 C14 0.5(8) . . . . ?
C7 C6 C10 C15 -118.9(6) . . . . ?
C7 C6 C10 C18 120.8(6) . . . . ?
C7 C8 C9 C4 -0.2(9) . . . . ?
C9 C4 C5 O1 -177.8(5) . . . . ?
C9 C4 C5 C6 1.7(9) . . . . ?
C10 C6 C7 C8 179.6(6) . . . . ?
C14 C10 C15 C13 58.7(7) . . . . ?
C14 C10 C18 C12 -59.5(6) . . . . ?
C14 C11 C16 C12 58.8(7) . . . . ?
C14 C11 C19 C13 -58.3(7) . . . . ?
C15 C10 C14 C11 -58.2(7) . . . . ?
C15 C10 C18 C12 56.2(6) . . . . ?
C15 C13 C17 C12 -60.2(7) . . . . ?
C15 C13 C19 C11 58.6(8) . . . . ?
C16 C11 C14 C10 -59.7(7) . . . . ?
C16 C11 C19 C13 62.3(7) . . . . ?
C16 C12 C17 C13 -61.1(7) . . . . ?
C16 C12 C18 C10 62.5(7) . . . . ?
C17 C12 C16 C11 61.5(7) . . . . ?
C17 C12 C18 C10 -59.3(6) . . . . ?
C17 C13 C15 C10 58.8(7) . . . . ?
C17 C13 C19 C11 -60.9(7) . . . . ?
C18 C10 C14 C11 59.0(7) . . . . ?
C18 C10 C15 C13 -57.2(6) . . . . ?
C18 C12 C16 C11 -60.3(8) . . . . ?
C18 C12 C17 C13 60.6(7) . . . . ?
C19 C11 C14 C10 59.9(7) . . . . ?
C19 C11 C16 C12 -61.7(7) . . . . ?
C19 C13 C15 C10 -60.1(8) . . . . ?
C19 C13 C17 C12 59.5(7) . . . . ?
C20 C8 C9 C4 -179.0(6) . . . . ?
U2 O2 C25 C24 -18.1(9) . . . . ?
U2 O2 C25 C26 161.4(4) . . . . ?
U2 N2 C21 C22 11.2(5) . . . . ?
U2 N2 C23 C24 -79.3(4) . . . . ?
O2 C25 C26 C27 -176.1(5) . . . . ?
O2 C25 C26 C30 9.0(8) . . . . ?
N2 C21 C22 N2 -48.3(6) . . . 5_765 ?
N2 C23 C24 C25 58.8(6) . . . . ?
N2 C23 C24 C29 -121.6(5) . . . . ?
C21 N2 C23 C24 46.0(5) . . . . ?
C22 N2 C21 C22 131.2(4) 4_645 . . . ?
C22 N2 C23 C24 167.7(4) 4_645 . . . ?
C23 N2 C21 C22 -108.6(5) . . . . ?
C23 C24 C25 O2 -3.9(7) . . . . ?
C23 C24 C25 C26 176.5(5) . . . . ?
C23 C24 C29 C28 -179.6(5) . . . . ?
C24 C25 C26 C27 3.5(7) . . . . ?
C24 C25 C26 C30 -171.5(5) . . . . ?
C25 C24 C29 C28 0.1(8) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C25 C26 C30 C34 178.9(5) . . . . ?
C25 C26 C30 C35 -60.2(6) . . . . ?
C25 C26 C30 C38 60.5(6) . . . . ?
C26 C27 C28 C29 -2.0(9) . . . . ?
C26 C27 C28 C40 179.1(6) . . . . ?
C26 C30 C34 C31 -177.4(5) . . . . ?
C26 C30 C35 C33 177.9(4) . . . . ?
C26 C30 C38 C32 179.1(5) . . . . ?
C27 C26 C30 C34 4.2(7) . . . . ?
C27 C26 C30 C35 125.1(5) . . . . ?
C27 C26 C30 C38 -114.2(6) . . . . ?
C27 C28 C29 C24 2.4(9) . . . . ?
C29 C24 C25 O2 176.5(5) . . . . ?
C29 C24 C25 C26 -3.1(8) . . . . ?
C30 C26 C27 C28 174.0(5) . . . . ?
C34 C30 C35 C33 -58.8(5) . . . . ?
C34 C30 C38 C32 58.2(6) . . . . ?
C34 C31 C36 C32 -58.6(6) . . . . ?
C34 C31 C39 C33 58.3(6) . . . . ?
C35 C30 C34 C31 58.7(6) . . . . ?
C35 C30 C38 C32 -58.0(6) . . . . ?
C35 C33 C37 C32 60.1(6) . . . . ?
C35 C33 C39 C31 -58.5(6) . . . . ?
C36 C31 C34 C30 60.0(6) . . . . ?
C36 C31 C39 C33 -61.7(6) . . . . ?
C36 C32 C37 C33 59.7(6) . . . . ?
C36 C32 C38 C30 -59.5(6) . . . . ?
C37 C32 C36 C31 -60.5(6) . . . . ?
C37 C32 C38 C30 59.8(6) . . . . ?
C37 C33 C35 C30 -59.3(6) . . . . ?
C37 C33 C39 C31 61.1(6) . . . . ?
C38 C30 C34 C31 -58.7(6) . . . . ?
C38 C30 C35 C33 57.6(6) . . . . ?
C38 C32 C36 C31 58.6(6) . . . . ?
C38 C32 C37 C33 -60.5(6) . . . . ?
C39 C31 C34 C30 -59.5(6) . . . . ?
C39 C31 C36 C32 61.3(6) . . . . ?
C39 C33 C35 C30 60.2(6) . . . . ?
C39 C33 C37 C32 -60.1(6) . . . . ?
C40 C28 C29 C24 -178.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(7)
2 0.015(7)

# start Validation Reply Form
_vrf_PLAT415_mr1517              
;
PROBLEM: Short Inter D-H..H-X       H21A   ..  H2      ..       1.89 Ang.  
RESPONSE: H2 is the tentative hydrogen attached to S2. Due to the position
of the molecule on a threefold axis this hydrogen is disordered over three 
sites.
;
_vrf_PLAT987_mr1517              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: A refinement as inversion twin has been done, please refer to the 
corresponding section in the CIF.
;
# end Validation Reply Form


#===END OF ALL DATA


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/n-pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr1520
_database_code_depnum_ccdc_archive 'CCDC 1452973'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_audit_creation_date             2015-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C80 H102 K N3 O9 S U, 0.62(C6 H6), 0.38(C4 H10 O)'
_chemical_formula_sum            'C85.23 H109.53 K N3 O9.38 S U'
_chemical_formula_weight         1635.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.017(2)
_cell_length_b                   12.8557(12)
_cell_length_c                   28.173(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.271(3)
_cell_angle_gamma                90
_cell_volume                     7465.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            233649
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         0.988
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15242
_reflns_number_total             17883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         17883
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+19.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H11A,H11B,H11C} of C111, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, {H42A,H42B,H42C} of C42, {H24A,H24B,H24C} of C24,
   {H11H,H11I,H11J} of C115
2. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C111 \\sim C112 \\sim O113 \\sim C114 \\sim C115: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
3. Others
 Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C111)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C112)=Sof(H11D)=Sof(H11E)=Sof(O113)=Sof(C114)=Sof(H11F)=Sof(H11G)=
 Sof(C115)=Sof(H11H)=Sof(H11I)=Sof(H11J)=1-FVAR(1)
 Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=
 Sof(C103)=Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(H105)=Sof(C106)=
 Sof(H106)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C33(H33), C34(H34), C35(H35), C51(H51),
 C52(H52), C53(H53)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C64(H64A,H64B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,
 H74B), C112(H11D,H11E), C114(H11F,H11G)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C29(H29), C31(H31), C47(H47), C49(H49), C66(H66),
 C67(H67), C68(H68), C69(H69), C76(H76), C77(H77), C78(H78), C79(H79),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106)
4.d Fitted hexagon refined as free rotating group:
 C101(C102,C103,C104,C105,C106)
4.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C60(H60A,H60B,H60C), C60(H60D,H60E,
 H60F), C111(H11A,H11B,H11C), C115(H11H,H11I,H11J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.74063(2) 0.69399(2) -0.06122(2) 0.02037(4) Uani 1 1 d . . . . .
K1 K 0.79173(5) 0.91303(7) 0.10299(3) 0.0329(2) Uani 1 1 d . . . . .
S1 S 0.76246(5) 0.84920(8) -0.00656(4) 0.0299(2) Uani 1 1 d . . . . .
O1 O 0.67980(12) 0.6351(2) -0.01066(9) 0.0233(6) Uani 1 1 d . . . . .
O2 O 0.67847(12) 0.78134(19) -0.11894(10) 0.0259(6) Uani 1 1 d . . . . .
O3 O 0.84716(11) 0.6930(2) -0.06230(10) 0.0257(6) Uani 1 1 d . . . . .
O4 O 0.67876(14) 1.0186(2) 0.10195(10) 0.0320(7) Uani 1 1 d . . . . .
O5 O 0.77765(13) 1.1210(2) 0.06835(11) 0.0321(7) Uani 1 1 d . . . . .
O6 O 0.89678(14) 1.0543(2) 0.11518(12) 0.0389(8) Uani 1 1 d . . . . .
O7 O 0.90201(15) 0.9174(3) 0.18455(11) 0.0395(7) Uani 1 1 d . . . . .
O8 O 0.81403(16) 0.7492(3) 0.16660(12) 0.0427(8) Uani 1 1 d . . . . .
O9 O 0.69912(15) 0.8582(2) 0.15920(11) 0.0341(7) Uani 1 1 d . . . . .
N1 N 0.75299(14) 0.4862(2) -0.04779(12) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.64348(14) 0.5640(2) -0.11897(11) 0.0199(6) Uani 1 1 d . . . . .
N3 N 0.77360(14) 0.5766(2) -0.13964(12) 0.0234(7) Uani 1 1 d . . . . .
C1 C 0.69505(17) 0.4191(3) -0.06527(15) 0.0244(8) Uani 1 1 d . . . . .
H1A H 0.6871 0.3756 -0.0380 0.029 Uiso 1 1 calc R . . . .
H1B H 0.7049 0.3717 -0.0906 0.029 Uiso 1 1 calc R . . . .
C2 C 0.63306(17) 0.4791(3) -0.08593(14) 0.0229(8) Uani 1 1 d . . . . .
H2A H 0.6005 0.4301 -0.1036 0.027 Uiso 1 1 calc R . . . .
H2B H 0.6152 0.5088 -0.0589 0.027 Uiso 1 1 calc R . . . .
C3 C 0.65841(17) 0.5209(3) -0.16447(14) 0.0236(8) Uani 1 1 d . . . . .
H3A H 0.6199 0.5289 -0.1908 0.028 Uiso 1 1 calc R . . . .
H3B H 0.6678 0.4457 -0.1602 0.028 Uiso 1 1 calc R . . . .
C4 C 0.71581(18) 0.5746(3) -0.17888(14) 0.0245(8) Uani 1 1 d . . . . .
H4A H 0.7268 0.5384 -0.2072 0.029 Uiso 1 1 calc R . . . .
H4B H 0.7035 0.6469 -0.1887 0.029 Uiso 1 1 calc R . . . .
C5 C 0.79708(18) 0.4706(3) -0.12441(15) 0.0276(9) Uani 1 1 d . . . . .
H5A H 0.8382 0.4577 -0.1355 0.033 Uiso 1 1 calc R . . . .
H5B H 0.7649 0.4190 -0.1404 0.033 Uiso 1 1 calc R . . . .
C6 C 0.80828(18) 0.4542(3) -0.06978(15) 0.0273(9) Uani 1 1 d . . . . .
H6A H 0.8174 0.3797 -0.0627 0.033 Uiso 1 1 calc R . . . .
H6B H 0.8472 0.4941 -0.0544 0.033 Uiso 1 1 calc R . . . .
C7 C 0.77476(19) 0.4804(3) 0.00599(15) 0.0296(9) Uani 1 1 d . . . . .
H7A H 0.8071 0.5362 0.0160 0.036 Uiso 1 1 calc R . . . .
H7B H 0.7973 0.4131 0.0139 0.036 Uiso 1 1 calc R . . . .
C8 C 0.72317(18) 0.4899(3) 0.03594(14) 0.0254(8) Uani 1 1 d . . . . .
C9 C 0.67740(18) 0.5706(3) 0.02609(14) 0.0239(8) Uani 1 1 d . . . . .
C10 C 0.62889(19) 0.5803(3) 0.05510(14) 0.0256(8) Uani 1 1 d . . . . .
C11 C 0.6319(2) 0.5104(3) 0.09322(15) 0.0300(9) Uani 1 1 d . . . . .
H11 H 0.6002 0.5163 0.1130 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6781(2) 0.4329(3) 0.10416(15) 0.0330(10) Uani 1 1 d . . . . .
C13 C 0.7228(2) 0.4227(3) 0.07435(15) 0.0334(9) Uani 1 1 d . . . . .
H13 H 0.7540 0.3684 0.0803 0.040 Uiso 1 1 calc R . . . .
C14 C 0.57614(19) 0.6635(3) 0.04418(15) 0.0255(8) Uani 1 1 d . . . . .
C15 C 0.48500(19) 0.7314(3) -0.02131(16) 0.0307(9) Uani 1 1 d . . . . .
H15 H 0.4611 0.7203 -0.0553 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5533(2) 0.8561(3) 0.03469(17) 0.0338(10) Uani 1 1 d . . . . .
H16 H 0.5738 0.9266 0.0375 0.041 Uiso 1 1 calc R . . . .
C17 C 0.4743(2) 0.7408(3) 0.06522(17) 0.0355(10) Uani 1 1 d . . . . .
H17 H 0.4434 0.7358 0.0880 0.043 Uiso 1 1 calc R . . . .
C18 C 0.53691(18) 0.6485(3) -0.00776(15) 0.0255(8) Uani 1 1 d . . . . .
H18A H 0.5668 0.6509 -0.0309 0.031 Uiso 1 1 calc R . . . .
H18B H 0.5161 0.5790 -0.0104 0.031 Uiso 1 1 calc R . . . .
C19 C 0.5276(2) 0.6588(3) 0.07887(16) 0.0305(9) Uani 1 1 d . . . . .
H19A H 0.5077 0.5888 0.0774 0.037 Uiso 1 1 calc R . . . .
H19B H 0.5509 0.6709 0.1125 0.037 Uiso 1 1 calc R . . . .
C20 C 0.5178(2) 0.8397(3) -0.01667(17) 0.0356(10) Uani 1 1 d . . . . .
H20A H 0.5487 0.8443 -0.0390 0.043 Uiso 1 1 calc R . . . .
H20B H 0.4846 0.8945 -0.0257 0.043 Uiso 1 1 calc R . . . .
C21 C 0.5045(2) 0.8498(3) 0.06885(19) 0.0387(11) Uani 1 1 d . . . . .
H21A H 0.5269 0.8636 0.1026 0.046 Uiso 1 1 calc R . . . .
H21B H 0.4701 0.9028 0.0596 0.046 Uiso 1 1 calc R . . . .
C22 C 0.60605(19) 0.7740(3) 0.04848(15) 0.0265(8) Uani 1 1 d . . . . .
H22A H 0.6293 0.7860 0.0821 0.032 Uiso 1 1 calc R . . . .
H22B H 0.6378 0.7799 0.0269 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4378(2) 0.7227(3) 0.01401(17) 0.0362(11) Uani 1 1 d . . . . .
H23A H 0.4028 0.7749 0.0056 0.043 Uiso 1 1 calc R . . . .
H23B H 0.4178 0.6527 0.0115 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6791(3) 0.3630(4) 0.14750(17) 0.0464(12) Uani 1 1 d . . . . .
H24A H 0.6350 0.3389 0.1479 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.6958 0.4019 0.1773 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.7072 0.3029 0.1454 0.070 Uiso 1 1 calc GR . . . .
C25 C 0.58356(17) 0.6288(3) -0.12992(14) 0.0222(8) Uani 1 1 d . . . . .
H25A H 0.5770 0.6623 -0.0996 0.027 Uiso 1 1 calc R . . . .
H25B H 0.5460 0.5825 -0.1412 0.027 Uiso 1 1 calc R . . . .
C26 C 0.58428(17) 0.7116(3) -0.16726(13) 0.0204(7) Uani 1 1 d . . . . .
C27 C 0.63207(17) 0.7894(3) -0.15845(13) 0.0212(8) Uani 1 1 d . . . . .
C28 C 0.63052(17) 0.8743(3) -0.19085(14) 0.0224(8) Uani 1 1 d . . . . .
C29 C 0.58216(19) 0.8727(3) -0.23275(14) 0.0250(8) Uani 1 1 d . . . . .
H29 H 0.5815 0.9271 -0.2557 0.030 Uiso 1 1 calc R . . . .
C30 C 0.53491(18) 0.7955(3) -0.24258(13) 0.0260(8) Uani 1 1 d . . . . .
C31 C 0.53630(17) 0.7165(3) -0.20911(13) 0.0216(8) Uani 1 1 d . . . . .
H31 H 0.5038 0.6642 -0.2148 0.026 Uiso 1 1 calc R . . . .
C32 C 0.6769(2) 0.9668(3) -0.17790(15) 0.0286(9) Uani 1 1 d . . . . .
C33 C 0.7111(3) 1.1452(4) -0.2018(2) 0.0644(18) Uani 1 1 d . . . . .
H33 H 0.7028 1.1996 -0.2276 0.077 Uiso 1 1 calc R . . . .
C34 C 0.7104(2) 1.1086(3) -0.11485(17) 0.0385(11) Uani 1 1 d . . . . .
H34 H 0.7017 1.1391 -0.0841 0.046 Uiso 1 1 calc R . . . .
C35 C 0.7937(3) 1.0278(5) -0.1547(2) 0.0609(16) Uani 1 1 d . . . . .
H35 H 0.8400 1.0051 -0.1498 0.073 Uiso 1 1 calc R . . . .
C36 C 0.6653(3) 1.0521(4) -0.21685(17) 0.0442(12) Uani 1 1 d . . . . .
H36A H 0.6197 1.0759 -0.2217 0.053 Uiso 1 1 calc R . . . .
H36B H 0.6728 1.0233 -0.2479 0.053 Uiso 1 1 calc R . . . .
C37 C 0.7487(2) 0.9327(4) -0.1703(2) 0.0431(12) Uani 1 1 d . . . . .
H37A H 0.7578 0.9032 -0.2008 0.052 Uiso 1 1 calc R . . . .
H37B H 0.7573 0.8782 -0.1451 0.052 Uiso 1 1 calc R . . . .
C38 C 0.6984(3) 1.1905(4) -0.15480(18) 0.0537(14) Uani 1 1 d . . . . .
H38A H 0.6530 1.2151 -0.1595 0.064 Uiso 1 1 calc R . . . .
H38B H 0.7274 1.2508 -0.1452 0.064 Uiso 1 1 calc R . . . .
C39 C 0.7796(2) 1.0699(4) -0.1070(2) 0.0501(13) Uani 1 1 d . . . . .
H39A H 0.7862 1.0141 -0.0822 0.060 Uiso 1 1 calc R . . . .
H39B H 0.8099 1.1275 -0.0951 0.060 Uiso 1 1 calc R . . . .
C40 C 0.6644(2) 1.0159(3) -0.13036(14) 0.0267(8) Uani 1 1 d . . . . .
H40A H 0.6189 1.0400 -0.1351 0.032 Uiso 1 1 calc R . . . .
H40B H 0.6711 0.9628 -0.1044 0.032 Uiso 1 1 calc R . . . .
C41 C 0.7808(3) 1.1109(5) -0.1945(2) 0.076(2) Uani 1 1 d . . . . .
H41A H 0.8099 1.1712 -0.1852 0.092 Uiso 1 1 calc R . . . .
H41B H 0.7898 1.0820 -0.2251 0.092 Uiso 1 1 calc R . . . .
C42 C 0.4826(2) 0.8008(4) -0.28771(14) 0.0363(10) Uani 1 1 d . . . . .
H42A H 0.4915 0.8590 -0.3079 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.4403 0.8113 -0.2786 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.4819 0.7357 -0.3059 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.82418(18) 0.6363(3) -0.15845(15) 0.0280(9) Uani 1 1 d . . . . .
H43A H 0.8103 0.7100 -0.1623 0.034 Uiso 1 1 calc R . . . .
H43B H 0.8264 0.6094 -0.1910 0.034 Uiso 1 1 calc R . . . .
C44 C 0.89092(18) 0.6327(3) -0.12772(16) 0.0277(9) Uani 1 1 d . . . . .
C45 C 0.89955(18) 0.6653(3) -0.07962(15) 0.0247(8) Uani 1 1 d . . . . .
C46 C 0.96327(18) 0.6676(3) -0.05072(16) 0.0271(9) Uani 1 1 d . . . . .
C47 C 1.01380(19) 0.6315(3) -0.07215(17) 0.0336(10) Uani 1 1 d . . . . .
H47 H 1.0564 0.6314 -0.0531 0.040 Uiso 1 1 calc R . . . .
C48 C 1.0058(2) 0.5961(4) -0.11934(18) 0.0380(11) Uani 1 1 d . . . . .
C49 C 0.9432(2) 0.5974(4) -0.14700(17) 0.0349(10) Uani 1 1 d . . . . .
H49 H 0.9360 0.5739 -0.1796 0.042 Uiso 1 1 calc R . . . .
C50 C 0.97593(17) 0.7117(3) 0.00016(16) 0.0278(9) Uani 1 1 d . . . . .
C51 C 1.0599(2) 0.7532(4) 0.07590(19) 0.0438(12) Uani 1 1 d . . . . .
H51 H 1.1071 0.7485 0.0908 0.053 Uiso 1 1 calc R . . . .
C52 C 0.9484(2) 0.7004(5) 0.08341(17) 0.0503(13) Uani 1 1 d . . . . .
H52 H 0.9219 0.6622 0.1037 0.060 Uiso 1 1 calc R . . . .
C53 C 0.9671(2) 0.8741(4) 0.04869(18) 0.0404(11) Uani 1 1 d . . . . .
H53 H 0.9531 0.9486 0.0465 0.048 Uiso 1 1 calc R . . . .
C54 C 1.04865(19) 0.7054(3) 0.02527(17) 0.0349(10) Uani 1 1 d . . . . .
H54A H 1.0626 0.6317 0.0276 0.042 Uiso 1 1 calc R . . . .
H54B H 1.0753 0.7428 0.0054 0.042 Uiso 1 1 calc R . . . .
C55 C 0.95567(19) 0.8271(3) -0.00190(16) 0.0301(9) Uani 1 1 d . . . . .
H55A H 0.9811 0.8661 -0.0221 0.036 Uiso 1 1 calc R . . . .
H55B H 0.9092 0.8331 -0.0170 0.036 Uiso 1 1 calc R . . . .
C56 C 1.0208(2) 0.6935(5) 0.10732(19) 0.0545(14) Uani 1 1 d . . . . .
H56A H 1.0279 0.7241 0.1402 0.065 Uiso 1 1 calc R . . . .
H56B H 1.0348 0.6199 0.1102 0.065 Uiso 1 1 calc R . . . .
C57 C 0.9271(2) 0.8143(5) 0.07859(18) 0.0492(13) Uani 1 1 d . . . . .
H57A H 0.8807 0.8182 0.0630 0.059 Uiso 1 1 calc R . . . .
H57B H 0.9323 0.8460 0.1111 0.059 Uiso 1 1 calc R . . . .
C58 C 0.9379(2) 0.6514(4) 0.03277(16) 0.0362(10) Uani 1 1 d . . . . .
H58A H 0.8911 0.6523 0.0181 0.043 Uiso 1 1 calc R . . . .
H58B H 0.9525 0.5781 0.0354 0.043 Uiso 1 1 calc R . . . .
C59 C 1.0395(2) 0.8676(4) 0.07228(19) 0.0423(12) Uani 1 1 d . . . . .
H59A H 1.0657 0.9063 0.0525 0.051 Uiso 1 1 calc R . . . .
H59B H 1.0469 0.8991 0.1050 0.051 Uiso 1 1 calc R . . . .
C60 C 1.0634(2) 0.5581(5) -0.1397(2) 0.0557(15) Uani 1 1 d . . . . .
H60A H 1.0844 0.6174 -0.1521 0.084 Uiso 0.617(6) 1 calc GR . P A 1
H60B H 1.0484 0.5088 -0.1661 0.084 Uiso 0.617(6) 1 calc GR . P A 1
H60C H 1.0944 0.5235 -0.1142 0.084 Uiso 0.617(6) 1 calc GR . P A 1
H60D H 1.0546 0.4877 -0.1527 0.084 Uiso 0.383(6) 1 calc GR . P A 2
H60E H 1.1022 0.5572 -0.1140 0.084 Uiso 0.383(6) 1 calc GR . P A 2
H60F H 1.0705 0.6049 -0.1657 0.084 Uiso 0.383(6) 1 calc GR . P A 2
C61 C 0.6660(2) 1.1045(3) 0.06858(15) 0.0320(9) Uani 1 1 d . . . . .
H61A H 0.6681 1.1709 0.0866 0.038 Uiso 1 1 calc R . . . .
H61B H 0.6221 1.0977 0.0483 0.038 Uiso 1 1 calc R . . . .
C62 C 0.71610(19) 1.1031(3) 0.03748(15) 0.0304(9) Uani 1 1 d . . . . .
H62A H 0.7160 1.0349 0.0211 0.036 Uiso 1 1 calc R . . . .
H62B H 0.7069 1.1581 0.0125 0.036 Uiso 1 1 calc R . . . .
C63 C 0.8296(2) 1.1154(4) 0.04313(17) 0.0365(10) Uani 1 1 d . . . . .
H63A H 0.8241 1.1685 0.0172 0.044 Uiso 1 1 calc R . . . .
H63B H 0.8308 1.0459 0.0282 0.044 Uiso 1 1 calc R . . . .
C64 C 0.8911(2) 1.1346(4) 0.07903(18) 0.0416(11) Uani 1 1 d . . . . .
H64A H 0.9288 1.1324 0.0627 0.050 Uiso 1 1 calc R . . . .
H64B H 0.8898 1.2038 0.0942 0.050 Uiso 1 1 calc R . . . .
C65 C 0.9535(2) 1.0523(4) 0.14932(18) 0.0401(11) Uani 1 1 d . . . . .
C66 C 1.0052(2) 1.1192(4) 0.1495(2) 0.0497(13) Uani 1 1 d . . . . .
H66 H 1.0025 1.1717 0.1254 0.060 Uiso 1 1 calc R . . . .
C67 C 1.0606(3) 1.1094(5) 0.1846(2) 0.0598(16) Uani 1 1 d . . . . .
H67 H 1.0960 1.1554 0.1846 0.072 Uiso 1 1 calc R . . . .
C68 C 1.0650(3) 1.0344(5) 0.2192(2) 0.0643(17) Uani 1 1 d . . . . .
H68 H 1.1037 1.0276 0.2429 0.077 Uiso 1 1 calc R . . . .
C69 C 1.0134(3) 0.9680(5) 0.21984(18) 0.0506(13) Uani 1 1 d . . . . .
H69 H 1.0169 0.9161 0.2442 0.061 Uiso 1 1 calc R . . . .
C70 C 0.9568(2) 0.9763(4) 0.18540(17) 0.0397(11) Uani 1 1 d . . . . .
C71 C 0.9090(3) 0.8247(4) 0.21336(18) 0.0508(14) Uani 1 1 d . . . . .
H71A H 0.9312 0.8408 0.2469 0.061 Uiso 1 1 calc R . . . .
H71B H 0.9353 0.7728 0.1998 0.061 Uiso 1 1 calc R . . . .
C72 C 0.8422(3) 0.7824(4) 0.21305(18) 0.0509(14) Uani 1 1 d . . . . .
H72A H 0.8451 0.7233 0.2359 0.061 Uiso 1 1 calc R . . . .
H72B H 0.8150 0.8370 0.2237 0.061 Uiso 1 1 calc R . . . .
C73 C 0.7533(2) 0.6975(4) 0.16330(19) 0.0456(12) Uani 1 1 d . . . . .
H73A H 0.7607 0.6310 0.1813 0.055 Uiso 1 1 calc R . . . .
H73B H 0.7360 0.6805 0.1289 0.055 Uiso 1 1 calc R . . . .
C74 C 0.7026(2) 0.7588(4) 0.18258(18) 0.0422(12) Uani 1 1 d . . . . .
H74A H 0.6601 0.7231 0.1750 0.051 Uiso 1 1 calc R . . . .
H74B H 0.7153 0.7668 0.2181 0.051 Uiso 1 1 calc R . . . .
C75 C 0.6478(2) 0.9206(3) 0.16444(16) 0.0343(10) Uani 1 1 d . . . . .
C76 C 0.6075(2) 0.9039(4) 0.19692(17) 0.0416(11) Uani 1 1 d . . . . .
H76 H 0.6151 0.8465 0.2185 0.050 Uiso 1 1 calc R . . . .
C77 C 0.5561(3) 0.9705(4) 0.19820(18) 0.0509(14) Uani 1 1 d . . . . .
H77 H 0.5284 0.9579 0.2205 0.061 Uiso 1 1 calc R . . . .
C78 C 0.5447(3) 1.0545(4) 0.16761(18) 0.0506(14) Uani 1 1 d . . . . .
H78 H 0.5091 1.0996 0.1686 0.061 Uiso 1 1 calc R . . . .
C79 C 0.5854(2) 1.0735(4) 0.13512(17) 0.0425(12) Uani 1 1 d . . . . .
H79 H 0.5778 1.1319 0.1141 0.051 Uiso 1 1 calc R . . . .
C80 C 0.6368(2) 1.0076(3) 0.13334(15) 0.0327(10) Uani 1 1 d . . . . .
C101 C 0.7892(3) 0.3495(7) 0.7008(3) 0.086(3) Uani 0.617(6) 1 d . U P A 1
H101 H 0.7471 0.3617 0.6822 0.104 Uiso 0.617(6) 1 calc R . P A 1
C102 C 0.8332(4) 0.2887(7) 0.6821(2) 0.085(3) Uani 0.617(6) 1 d G U P A 1
H102 H 0.8211 0.2593 0.6507 0.101 Uiso 0.617(6) 1 calc R . P A 1
C103 C 0.8948(4) 0.2708(7) 0.7094(3) 0.086(3) Uani 0.617(6) 1 d G U P A 1
H103 H 0.9248 0.2292 0.6966 0.103 Uiso 0.617(6) 1 calc R . P A 1
C104 C 0.9125(3) 0.3138(8) 0.7554(3) 0.084(3) Uani 0.617(6) 1 d G U P A 1
H104 H 0.9546 0.3016 0.7740 0.100 Uiso 0.617(6) 1 calc R . P A 1
C105 C 0.8685(4) 0.3747(7) 0.7740(2) 0.081(2) Uani 0.617(6) 1 d G U P A 1
H105 H 0.8806 0.4041 0.8055 0.097 Uiso 0.617(6) 1 calc R . P A 1
C106 C 0.8069(4) 0.3925(7) 0.7468(3) 0.089(3) Uani 0.617(6) 1 d G U P A 1
H106 H 0.7769 0.4341 0.7595 0.106 Uiso 0.617(6) 1 calc R . P A 1
C111 C 0.8988(9) 0.2949(17) 0.7503(6) 0.068(4) Uani 0.383(6) 1 d . U P A 2
H11A H 0.9378 0.3139 0.7382 0.082 Uiso 0.383(6) 1 calc GR . P A 2
H11B H 0.8920 0.2196 0.7473 0.082 Uiso 0.383(6) 1 calc GR . P A 2
H11C H 0.9042 0.3149 0.7845 0.082 Uiso 0.383(6) 1 calc GR . P A 2
C112 C 0.8477(7) 0.3442(13) 0.7247(5) 0.058(3) Uani 0.383(6) 1 d . U P A 2
H11D H 0.8442 0.3258 0.6902 0.070 Uiso 0.383(6) 1 calc R . P A 2
H11E H 0.8557 0.4200 0.7278 0.070 Uiso 0.383(6) 1 calc R . P A 2
O113 O 0.7891(5) 0.3231(8) 0.7377(4) 0.058(2) Uani 0.383(6) 1 d . U P A 2
C114 C 0.7389(7) 0.3826(11) 0.7161(5) 0.050(3) Uani 0.383(6) 1 d . U P A 2
H11F H 0.7313 0.3713 0.6806 0.060 Uiso 0.383(6) 1 calc R . P A 2
H11G H 0.7499 0.4569 0.7223 0.060 Uiso 0.383(6) 1 calc R . P A 2
C115 C 0.6787(8) 0.3581(12) 0.7339(5) 0.058(4) Uani 0.383(6) 1 d . U P A 2
H11H H 0.6443 0.4065 0.7195 0.086 Uiso 0.383(6) 1 calc GR . P A 2
H11I H 0.6869 0.3648 0.7692 0.086 Uiso 0.383(6) 1 calc GR . P A 2
H11J H 0.6651 0.2867 0.7248 0.086 Uiso 0.383(6) 1 calc GR . 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 S1 2.5074(11) . ?
U1 O1 2.225(3) . ?
U1 O2 2.187(3) . ?
U1 O3 2.245(2) . ?
U1 N1 2.704(3) . ?
U1 N2 2.883(3) . ?
U1 N3 2.870(3) . ?
K1 S1 3.1361(14) . ?
K1 O4 2.730(3) . ?
K1 O5 2.842(3) . ?
K1 O6 2.828(3) . ?
K1 O7 2.928(3) . ?
K1 O8 2.746(3) . ?
K1 O9 2.828(3) . ?
K1 C57 3.309(5) . ?
K1 C62 3.280(4) . ?
K1 C63 3.281(4) . ?
K1 C72 3.504(5) . ?
K1 C73 3.429(5) . ?
O1 C9 1.335(4) . ?
O2 C27 1.333(4) . ?
O3 C45 1.337(4) . ?
O4 C61 1.441(5) . ?
O4 C80 1.373(5) . ?
O5 C62 1.429(5) . ?
O5 C63 1.416(5) . ?
O6 C64 1.438(5) . ?
O6 C65 1.377(5) . ?
O7 C70 1.375(6) . ?
O7 C71 1.433(6) . ?
O8 C72 1.394(6) . ?
O8 C73 1.427(6) . ?
O9 C74 1.434(5) . ?
O9 C75 1.374(5) . ?
N1 C1 1.495(5) . ?
N1 C6 1.478(5) . ?
N1 C7 1.497(5) . ?
N2 C2 1.478(5) . ?
N2 C3 1.485(5) . ?
N2 C25 1.491(5) . ?
N3 C4 1.474(5) . ?
N3 C5 1.484(5) . ?
N3 C43 1.490(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.503(6) . ?
C8 C9 1.405(5) . ?
C8 C13 1.386(6) . ?
C9 C10 1.431(5) . ?
C10 C11 1.392(6) . ?
C10 C14 1.528(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(6) . ?
C12 C13 1.384(6) . ?
C12 C24 1.513(6) . ?
C13 H13 0.9500 . ?
C14 C18 1.545(6) . ?
C14 C19 1.547(5) . ?
C14 C22 1.549(5) . ?
C15 H15 1.0000 . ?
C15 C18 1.520(5) . ?
C15 C20 1.547(6) . ?
C15 C23 1.540(6) . ?
C16 H16 1.0000 . ?
C16 C20 1.508(7) . ?
C16 C21 1.539(6) . ?
C16 C22 1.525(6) . ?
C17 H17 1.0000 . ?
C17 C19 1.531(6) . ?
C17 C21 1.533(6) . ?
C17 C23 1.514(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.499(5) . ?
C26 C27 1.405(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.419(5) . ?
C28 C29 1.399(5) . ?
C28 C32 1.535(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(6) . ?
C30 C31 1.382(5) . ?
C30 C42 1.512(5) . ?
C31 H31 0.9500 . ?
C32 C36 1.537(6) . ?
C32 C37 1.546(6) . ?
C32 C40 1.548(6) . ?
C33 H33 1.0000 . ?
C33 C36 1.543(7) . ?
C33 C38 1.517(8) . ?
C33 C41 1.505(10) . ?
C34 H34 1.0000 . ?
C34 C38 1.526(7) . ?
C34 C39 1.512(7) . ?
C34 C40 1.543(6) . ?
C35 H35 1.0000 . ?
C35 C37 1.555(6) . ?
C35 C39 1.531(8) . ?
C35 C41 1.534(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.498(5) . ?
C44 C45 1.396(6) . ?
C44 C49 1.394(6) . ?
C45 C46 1.425(5) . ?
C46 C47 1.399(6) . ?
C46 C50 1.516(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(6) . ?
C48 C49 1.391(6) . ?
C48 C60 1.519(6) . ?
C49 H49 0.9500 . ?
C50 C54 1.556(5) . ?
C50 C55 1.541(5) . ?
C50 C58 1.540(6) . ?
C51 H51 1.0000 . ?
C51 C54 1.528(7) . ?
C51 C56 1.527(7) . ?
C51 C59 1.530(7) . ?
C52 H52 1.0000 . ?
C52 C56 1.542(6) . ?
C52 C57 1.529(8) . ?
C52 C58 1.535(7) . ?
C53 H53 1.0000 . ?
C53 C55 1.523(6) . ?
C53 C57 1.511(7) . ?
C53 C59 1.540(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.497(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.498(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.386(7) . ?
C65 C70 1.402(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.362(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.504(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.508(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.380(6) . ?
C75 C80 1.411(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.384(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.381(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C112 1.33(2) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 O113 1.378(17) . ?
O113 C114 1.349(17) . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C114 C115 1.48(2) . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 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
S1 U1 N1 134.38(7) . . ?
S1 U1 N2 146.34(6) . . ?
S1 U1 N3 148.04(7) . . ?
O1 U1 S1 86.37(7) . . ?
O1 U1 O3 134.92(10) . . ?
O1 U1 N1 68.02(9) . . ?
O1 U1 N2 74.44(9) . . ?
O1 U1 N3 124.72(9) . . ?
O2 U1 S1 93.39(7) . . ?
O2 U1 O1 108.45(10) . . ?
O2 U1 O3 116.45(10) . . ?
O2 U1 N1 129.69(9) . . ?
O2 U1 N2 67.90(9) . . ?
O2 U1 N3 84.06(10) . . ?
O3 U1 S1 87.12(7) . . ?
O3 U1 N1 85.83(10) . . ?
O3 U1 N2 125.96(9) . . ?
O3 U1 N3 66.11(9) . . ?
N1 U1 N2 62.88(9) . . ?
N1 U1 N3 63.72(10) . . ?
N3 U1 N2 60.77(8) . . ?
S1 K1 C57 72.92(9) . . ?
S1 K1 C62 70.17(8) . . ?
S1 K1 C63 73.88(9) . . ?
S1 K1 C72 135.46(10) . . ?
S1 K1 C73 104.86(10) . . ?
O4 K1 S1 96.70(7) . . ?
O4 K1 O5 59.78(8) . . ?
O4 K1 O6 109.80(9) . . ?
O4 K1 O7 123.52(9) . . ?
O4 K1 O8 115.17(10) . . ?
O4 K1 O9 55.77(8) . . ?
O4 K1 C57 165.95(12) . . ?
O4 K1 C62 45.48(9) . . ?
O4 K1 C63 84.15(10) . . ?
O4 K1 C72 111.11(11) . . ?
O4 K1 C73 96.79(10) . . ?
O5 K1 S1 85.47(7) . . ?
O5 K1 O7 105.36(9) . . ?
O5 K1 C57 109.01(12) . . ?
O5 K1 C62 25.75(9) . . ?
O5 K1 C63 25.46(10) . . ?
O5 K1 C72 138.43(12) . . ?
O5 K1 C73 155.74(11) . . ?
O6 K1 S1 106.61(8) . . ?
O6 K1 O5 57.57(8) . . ?
O6 K1 O7 54.05(9) . . ?
O6 K1 O9 134.31(10) . . ?
O6 K1 C57 65.73(12) . . ?
O6 K1 C62 82.57(10) . . ?
O6 K1 C63 44.86(10) . . ?
O6 K1 C72 96.09(12) . . ?
O6 K1 C73 135.49(11) . . ?
O7 K1 S1 138.61(7) . . ?
O7 K1 C57 65.76(10) . . ?
O7 K1 C62 130.51(10) . . ?
O7 K1 C63 98.86(11) . . ?
O7 K1 C72 42.11(11) . . ?
O7 K1 C73 81.59(11) . . ?
O8 K1 S1 114.67(8) . . ?
O8 K1 O5 159.86(10) . . ?
O8 K1 O6 112.57(10) . . ?
O8 K1 O7 59.63(10) . . ?
O8 K1 O9 59.45(9) . . ?
O8 K1 C57 78.30(13) . . ?
O8 K1 C62 160.20(10) . . ?
O8 K1 C63 156.34(11) . . ?
O8 K1 C72 21.73(12) . . ?
O8 K1 C73 23.56(10) . . ?
O9 K1 S1 117.51(7) . . ?
O9 K1 O5 112.94(9) . . ?
O9 K1 O7 95.23(9) . . ?
O9 K1 C57 137.29(12) . . ?
O9 K1 C62 100.94(9) . . ?
O9 K1 C63 138.40(10) . . ?
O9 K1 C72 60.50(11) . . ?
O9 K1 C73 42.81(10) . . ?
C57 K1 C72 82.87(13) . . ?
C57 K1 C73 95.08(13) . . ?
C62 K1 C57 120.72(13) . . ?
C62 K1 C63 42.24(10) . . ?
C62 K1 C72 152.23(12) . . ?
C62 K1 C73 138.21(11) . . ?
C63 K1 C57 83.84(13) . . ?
C63 K1 C72 140.61(13) . . ?
C63 K1 C73 178.53(13) . . ?
C73 K1 C72 40.01(13) . . ?
U1 S1 K1 142.16(5) . . ?
C9 O1 U1 145.2(2) . . ?
C27 O2 U1 153.4(2) . . ?
C45 O3 U1 154.3(2) . . ?
C61 O4 K1 116.0(2) . . ?
C80 O4 K1 127.5(2) . . ?
C80 O4 C61 115.9(3) . . ?
C62 O5 K1 94.5(2) . . ?
C63 O5 K1 94.9(2) . . ?
C63 O5 C62 112.4(3) . . ?
C64 O6 K1 114.8(2) . . ?
C65 O6 K1 128.4(3) . . ?
C65 O6 C64 116.7(4) . . ?
C70 O7 K1 123.8(3) . . ?
C70 O7 C71 117.1(4) . . ?
C71 O7 K1 114.0(3) . . ?
C72 O8 K1 111.4(3) . . ?
C72 O8 C73 114.5(4) . . ?
C73 O8 K1 106.2(2) . . ?
C74 O9 K1 120.0(2) . . ?
C75 O9 K1 123.7(2) . . ?
C75 O9 C74 116.2(3) . . ?
C1 N1 U1 118.3(2) . . ?
C1 N1 C7 111.9(3) . . ?
C6 N1 U1 106.1(2) . . ?
C6 N1 C1 111.0(3) . . ?
C6 N1 C7 107.5(3) . . ?
C7 N1 U1 101.1(2) . . ?
C2 N2 U1 104.4(2) . . ?
C2 N2 C3 110.5(3) . . ?
C2 N2 C25 108.7(3) . . ?
C3 N2 U1 117.2(2) . . ?
C3 N2 C25 110.0(3) . . ?
C25 N2 U1 105.6(2) . . ?
C4 N3 U1 107.4(2) . . ?
C4 N3 C5 112.3(3) . . ?
C4 N3 C43 106.4(3) . . ?
C5 N3 U1 112.1(2) . . ?
C5 N3 C43 110.9(3) . . ?
C43 N3 U1 107.4(2) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.4(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N2 C2 C1 113.1(3) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 112.1(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N3 C4 C3 113.0(3) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
N3 C5 C6 113.3(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N1 C6 C5 113.9(3) . . ?
N1 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
N1 C7 C8 116.9(3) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C9 C8 C7 119.3(4) . . ?
C13 C8 C7 120.1(4) . . ?
C13 C8 C9 120.5(4) . . ?
O1 C9 C8 118.9(3) . . ?
O1 C9 C10 121.8(3) . . ?
C8 C9 C10 119.2(4) . . ?
C9 C10 C14 121.0(3) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C14 121.9(4) . . ?
C10 C11 H11 118.0 . . ?
C12 C11 C10 124.0(4) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C24 120.4(4) . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 C24 122.0(4) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.5(4) . . ?
C12 C13 H13 119.3 . . ?
C10 C14 C18 109.6(3) . . ?
C10 C14 C19 112.8(3) . . ?
C10 C14 C22 111.0(3) . . ?
C18 C14 C19 107.3(3) . . ?
C18 C14 C22 108.8(3) . . ?
C19 C14 C22 107.1(3) . . ?
C18 C15 H15 110.0 . . ?
C18 C15 C20 108.9(3) . . ?
C18 C15 C23 107.9(3) . . ?
C20 C15 H15 110.0 . . ?
C23 C15 H15 110.0 . . ?
C23 C15 C20 110.1(4) . . ?
C20 C16 H16 109.1 . . ?
C20 C16 C21 109.1(4) . . ?
C20 C16 C22 110.2(4) . . ?
C21 C16 H16 109.1 . . ?
C22 C16 H16 109.1 . . ?
C22 C16 C21 110.2(3) . . ?
C19 C17 H17 109.2 . . ?
C19 C17 C21 109.9(4) . . ?
C21 C17 H17 109.2 . . ?
C23 C17 H17 109.2 . . ?
C23 C17 C19 110.0(4) . . ?
C23 C17 C21 109.3(4) . . ?
C14 C18 H18A 109.2 . . ?
C14 C18 H18B 109.2 . . ?
C15 C18 C14 112.0(3) . . ?
C15 C18 H18A 109.2 . . ?
C15 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C17 C19 C14 110.8(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
C16 C20 C15 109.6(3) . . ?
C16 C20 H20A 109.7 . . ?
C16 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C16 C21 H21A 109.9 . . ?
C16 C21 H21B 109.9 . . ?
C17 C21 C16 108.9(4) . . ?
C17 C21 H21A 109.9 . . ?
C17 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C16 C22 C14 110.6(3) . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C15 C23 H23A 109.8 . . ?
C15 C23 H23B 109.8 . . ?
C17 C23 C15 109.5(3) . . ?
C17 C23 H23A 109.8 . . ?
C17 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
C12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 108.6 . . ?
N2 C25 H25B 108.6 . . ?
N2 C25 C26 114.7(3) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C27 C26 C25 119.1(3) . . ?
C31 C26 C25 121.4(3) . . ?
C31 C26 C27 119.4(3) . . ?
O2 C27 C26 118.3(3) . . ?
O2 C27 C28 121.2(3) . . ?
C26 C27 C28 120.5(3) . . ?
C27 C28 C32 120.6(3) . . ?
C29 C28 C27 116.9(3) . . ?
C29 C28 C32 122.3(4) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.4(4) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C42 120.6(4) . . ?
C31 C30 C29 117.9(3) . . ?
C31 C30 C42 121.5(4) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 H31 119.2 . . ?
C28 C32 C36 112.2(3) . . ?
C28 C32 C37 111.7(3) . . ?
C28 C32 C40 108.4(3) . . ?
C36 C32 C37 108.3(4) . . ?
C36 C32 C40 107.3(3) . . ?
C37 C32 C40 108.8(3) . . ?
C36 C33 H33 109.3 . . ?
C38 C33 H33 109.3 . . ?
C38 C33 C36 109.3(4) . . ?
C41 C33 H33 109.3 . . ?
C41 C33 C36 110.4(5) . . ?
C41 C33 C38 109.1(5) . . ?
C38 C34 H34 109.7 . . ?
C38 C34 C40 108.6(4) . . ?
C39 C34 H34 109.7 . . ?
C39 C34 C38 110.6(4) . . ?
C39 C34 C40 108.6(4) . . ?
C40 C34 H34 109.7 . . ?
C37 C35 H35 109.4 . . ?
C39 C35 H35 109.4 . . ?
C39 C35 C37 108.4(4) . . ?
C39 C35 C41 111.1(5) . . ?
C41 C35 H35 109.4 . . ?
C41 C35 C37 109.3(5) . . ?
C32 C36 C33 110.7(4) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C32 C37 C35 109.8(4) . . ?
C32 C37 H37A 109.7 . . ?
C32 C37 H37B 109.7 . . ?
C35 C37 H37A 109.7 . . ?
C35 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C33 C38 C34 110.3(5) . . ?
C33 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C34 C38 H38A 109.6 . . ?
C34 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C34 C39 C35 109.4(4) . . ?
C34 C39 H39A 109.8 . . ?
C34 C39 H39B 109.8 . . ?
C35 C39 H39A 109.8 . . ?
C35 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
C34 C40 C32 110.9(3) . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C33 C41 C35 109.3(5) . . ?
C33 C41 H41A 109.8 . . ?
C33 C41 H41B 109.8 . . ?
C35 C41 H41A 109.8 . . ?
C35 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C30 C42 H42A 109.5 . . ?
C30 C42 H42B 109.5 . . ?
C30 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 108.4 . . ?
N3 C43 H43B 108.4 . . ?
N3 C43 C44 115.5(3) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C45 C44 C43 118.7(3) . . ?
C49 C44 C43 120.4(4) . . ?
C49 C44 C45 120.9(4) . . ?
O3 C45 C44 118.3(3) . . ?
O3 C45 C46 122.3(4) . . ?
C44 C45 C46 119.3(4) . . ?
C45 C46 C50 121.3(3) . . ?
C47 C46 C45 117.0(4) . . ?
C47 C46 C50 121.6(4) . . ?
C46 C47 H47 117.9 . . ?
C48 C47 C46 124.3(4) . . ?
C48 C47 H47 117.9 . . ?
C47 C48 C49 117.3(4) . . ?
C47 C48 C60 120.8(4) . . ?
C49 C48 C60 121.8(4) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.1(4) . . ?
C48 C49 H49 119.4 . . ?
C46 C50 C54 112.7(3) . . ?
C46 C50 C55 109.2(3) . . ?
C46 C50 C58 111.1(3) . . ?
C55 C50 C54 107.8(3) . . ?
C58 C50 C54 106.3(3) . . ?
C58 C50 C55 109.6(3) . . ?
C54 C51 H51 109.1 . . ?
C54 C51 C59 109.5(4) . . ?
C56 C51 H51 109.1 . . ?
C56 C51 C54 109.7(4) . . ?
C56 C51 C59 110.2(5) . . ?
C59 C51 H51 109.1 . . ?
C56 C52 H52 109.5 . . ?
C57 C52 H52 109.5 . . ?
C57 C52 C56 109.9(4) . . ?
C57 C52 C58 108.9(4) . . ?
C58 C52 H52 109.5 . . ?
C58 C52 C56 109.4(4) . . ?
C55 C53 H53 109.4 . . ?
C55 C53 C59 110.1(4) . . ?
C57 C53 H53 109.4 . . ?
C57 C53 C55 108.5(4) . . ?
C57 C53 C59 110.0(4) . . ?
C59 C53 H53 109.4 . . ?
C50 C54 H54A 109.4 . . ?
C50 C54 H54B 109.4 . . ?
C51 C54 C50 111.3(4) . . ?
C51 C54 H54A 109.4 . . ?
C51 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C53 C55 C50 110.8(4) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C51 C56 C52 108.4(4) . . ?
C51 C56 H56A 110.0 . . ?
C51 C56 H56B 110.0 . . ?
C52 C56 H56A 110.0 . . ?
C52 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
K1 C57 H57A 42.2 . . ?
K1 C57 H57B 66.0 . . ?
C52 C57 K1 126.7(3) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C53 C57 K1 121.0(3) . . ?
C53 C57 C52 110.6(4) . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
C52 C58 C50 110.5(4) . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C51 C59 C53 108.7(4) . . ?
C51 C59 H59A 109.9 . . ?
C51 C59 H59B 109.9 . . ?
C53 C59 H59A 109.9 . . ?
C53 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
C48 C60 H60D 109.5 . . ?
C48 C60 H60E 109.5 . . ?
C48 C60 H60F 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
O4 C61 H61A 110.1 . . ?
O4 C61 H61B 110.1 . . ?
O4 C61 C62 108.0(3) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
K1 C62 H62A 63.9 . . ?
K1 C62 H62B 159.8 . . ?
O5 C62 K1 59.75(19) . . ?
O5 C62 C61 107.4(3) . . ?
O5 C62 H62A 110.2 . . ?
O5 C62 H62B 110.2 . . ?
C61 C62 K1 89.9(2) . . ?
C61 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
K1 C63 H63A 157.1 . . ?
K1 C63 H63B 62.1 . . ?
O5 C63 K1 59.6(2) . . ?
O5 C63 H63A 110.2 . . ?
O5 C63 H63B 110.2 . . ?
O5 C63 C64 107.5(4) . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 K1 92.7(3) . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
O6 C64 C63 107.5(3) . . ?
O6 C64 H64A 110.2 . . ?
O6 C64 H64B 110.2 . . ?
C63 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O6 C65 C66 124.2(5) . . ?
O6 C65 C70 115.7(4) . . ?
C66 C65 C70 120.2(4) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(5) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(6) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
O7 C70 C65 116.7(4) . . ?
O7 C70 C69 124.9(5) . . ?
C69 C70 C65 118.4(5) . . ?
O7 C71 H71A 110.2 . . ?
O7 C71 H71B 110.2 . . ?
O7 C71 C72 107.7(4) . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
K1 C72 H72A 155.9 . . ?
K1 C72 H72B 80.5 . . ?
O8 C72 K1 46.8(2) . . ?
O8 C72 C71 110.0(4) . . ?
O8 C72 H72A 109.7 . . ?
O8 C72 H72B 109.7 . . ?
C71 C72 K1 87.3(3) . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
K1 C73 H73A 157.2 . . ?
K1 C73 H73B 76.7 . . ?
O8 C73 K1 50.3(2) . . ?
O8 C73 H73A 108.6 . . ?
O8 C73 H73B 108.6 . . ?
O8 C73 C74 114.8(4) . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 K1 90.5(3) . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
O9 C74 C73 106.1(4) . . ?
O9 C74 H74A 110.5 . . ?
O9 C74 H74B 110.5 . . ?
C73 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
O9 C75 C76 125.2(4) . . ?
O9 C75 C80 115.7(4) . . ?
C76 C75 C80 119.1(4) . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.3(4) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.8(4) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.7(4) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(4) . . ?
C80 C79 H79 119.9 . . ?
O4 C80 C75 115.6(4) . . ?
O4 C80 C79 124.4(4) . . ?
C79 C80 C75 119.9(4) . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C106 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
C111 C112 H11D 108.4 . . ?
C111 C112 H11E 108.4 . . ?
C111 C112 O113 115.5(15) . . ?
H11D C112 H11E 107.5 . . ?
O113 C112 H11D 108.4 . . ?
O113 C112 H11E 108.4 . . ?
C114 O113 C112 115.4(12) . . ?
O113 C114 H11F 109.3 . . ?
O113 C114 H11G 109.3 . . ?
O113 C114 C115 111.7(12) . . ?
H11F C114 H11G 107.9 . . ?
C115 C114 H11F 109.3 . . ?
C115 C114 H11G 109.3 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11I 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 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 O1 C9 C8 -17.3(6) . . . . ?
U1 O1 C9 C10 163.8(3) . . . . ?
U1 O2 C27 C26 25.8(7) . . . . ?
U1 O2 C27 C28 -154.4(4) . . . . ?
U1 O3 C45 C44 22.2(8) . . . . ?
U1 O3 C45 C46 -157.5(4) . . . . ?
U1 N1 C1 C2 -4.2(4) . . . . ?
U1 N1 C6 C5 -64.2(3) . . . . ?
U1 N1 C7 C8 80.2(3) . . . . ?
U1 N2 C2 C1 -57.6(3) . . . . ?
U1 N2 C3 C4 -14.2(4) . . . . ?
U1 N2 C25 C26 74.7(3) . . . . ?
U1 N3 C4 C3 -62.3(3) . . . . ?
U1 N3 C5 C6 -9.0(4) . . . . ?
U1 N3 C43 C44 75.3(4) . . . . ?
K1 O4 C61 C62 7.9(4) . . . . ?
K1 O4 C80 C75 -11.3(6) . . . . ?
K1 O4 C80 C79 170.2(4) . . . . ?
K1 O5 C62 C61 79.4(3) . . . . ?
K1 O5 C63 C64 -82.7(3) . . . . ?
K1 O6 C64 C63 -2.3(5) . . . . ?
K1 O6 C65 C66 173.1(4) . . . . ?
K1 O6 C65 C70 -6.7(6) . . . . ?
K1 O7 C70 C65 12.6(5) . . . . ?
K1 O7 C70 C69 -169.5(4) . . . . ?
K1 O7 C71 C72 -32.9(5) . . . . ?
K1 O8 C72 C71 -65.8(4) . . . . ?
K1 O8 C73 C74 -68.2(4) . . . . ?
K1 O9 C74 C73 -9.1(5) . . . . ?
K1 O9 C75 C76 -169.9(4) . . . . ?
K1 O9 C75 C80 10.5(6) . . . . ?
K1 C63 C64 O6 1.8(4) . . . . ?
K1 C73 C74 O9 6.5(4) . . . . ?
O1 C9 C10 C11 -178.5(3) . . . . ?
O1 C9 C10 C14 1.9(6) . . . . ?
O2 C27 C28 C29 176.3(3) . . . . ?
O2 C27 C28 C32 -8.2(5) . . . . ?
O3 C45 C46 C47 176.7(4) . . . . ?
O3 C45 C46 C50 -6.1(6) . . . . ?
O4 C61 C62 K1 -5.9(3) . . . . ?
O4 C61 C62 O5 -64.0(4) . . . . ?
O5 C63 C64 O6 60.8(5) . . . . ?
O6 C65 C66 C67 -178.4(5) . . . . ?
O6 C65 C70 O7 -4.1(6) . . . . ?
O6 C65 C70 C69 177.8(4) . . . . ?
O7 C71 C72 K1 24.5(4) . . . . ?
O7 C71 C72 O8 66.3(5) . . . . ?
O8 C73 C74 O9 52.1(5) . . . . ?
O9 C75 C76 C77 -178.3(5) . . . . ?
O9 C75 C80 O4 -0.1(6) . . . . ?
O9 C75 C80 C79 178.5(4) . . . . ?
N1 C1 C2 N2 45.0(4) . . . . ?
N1 C7 C8 C9 -47.9(5) . . . . ?
N1 C7 C8 C13 135.2(4) . . . . ?
N2 C3 C4 N3 52.6(4) . . . . ?
N2 C25 C26 C27 -60.7(4) . . . . ?
N2 C25 C26 C31 123.1(4) . . . . ?
N3 C5 C6 N1 50.1(4) . . . . ?
N3 C43 C44 C45 -56.9(5) . . . . ?
N3 C43 C44 C49 123.0(4) . . . . ?
C1 N1 C6 C5 65.6(4) . . . . ?
C1 N1 C7 C8 -46.7(5) . . . . ?
C2 N2 C3 C4 -133.6(3) . . . . ?
C2 N2 C25 C26 -173.8(3) . . . . ?
C3 N2 C2 C1 69.2(4) . . . . ?
C3 N2 C25 C26 -52.7(4) . . . . ?
C4 N3 C5 C6 -130.0(3) . . . . ?
C4 N3 C43 C44 -169.9(3) . . . . ?
C5 N3 C4 C3 61.4(4) . . . . ?
C5 N3 C43 C44 -47.5(4) . . . . ?
C6 N1 C1 C2 -127.2(3) . . . . ?
C6 N1 C7 C8 -168.8(3) . . . . ?
C7 N1 C1 C2 112.7(4) . . . . ?
C7 N1 C6 C5 -171.8(3) . . . . ?
C7 C8 C9 O1 1.9(5) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C7 C8 C13 C12 176.5(4) . . . . ?
C8 C9 C10 C11 2.6(5) . . . . ?
C8 C9 C10 C14 -177.0(4) . . . . ?
C9 C8 C13 C12 -0.3(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C9 C10 C14 C18 58.9(5) . . . . ?
C9 C10 C14 C19 178.4(4) . . . . ?
C9 C10 C14 C22 -61.3(5) . . . . ?
C10 C11 C12 C13 -2.0(6) . . . . ?
C10 C11 C12 C24 177.7(4) . . . . ?
C10 C14 C18 C15 -178.1(3) . . . . ?
C10 C14 C19 C17 -177.8(3) . . . . ?
C10 C14 C22 C16 176.7(3) . . . . ?
C11 C10 C14 C18 -120.7(4) . . . . ?
C11 C10 C14 C19 -1.2(5) . . . . ?
C11 C10 C14 C22 119.1(4) . . . . ?
C11 C12 C13 C8 2.4(6) . . . . ?
C13 C8 C9 O1 178.8(4) . . . . ?
C13 C8 C9 C10 -2.3(6) . . . . ?
C14 C10 C11 C12 179.1(4) . . . . ?
C18 C14 C19 C17 -57.0(4) . . . . ?
C18 C14 C22 C16 56.1(4) . . . . ?
C18 C15 C20 C16 -59.9(4) . . . . ?
C18 C15 C23 C17 60.7(4) . . . . ?
C19 C14 C18 C15 59.0(4) . . . . ?
C19 C14 C22 C16 -59.6(4) . . . . ?
C19 C17 C21 C16 58.8(5) . . . . ?
C19 C17 C23 C15 -60.7(4) . . . . ?
C20 C15 C18 C14 58.4(4) . . . . ?
C20 C15 C23 C17 -58.1(4) . . . . ?
C20 C16 C21 C17 62.1(5) . . . . ?
C20 C16 C22 C14 -59.8(4) . . . . ?
C21 C16 C20 C15 -60.0(4) . . . . ?
C21 C16 C22 C14 60.7(5) . . . . ?
C21 C17 C19 C14 -60.7(5) . . . . ?
C21 C17 C23 C15 60.1(4) . . . . ?
C22 C14 C18 C15 -56.5(4) . . . . ?
C22 C14 C19 C17 59.7(4) . . . . ?
C22 C16 C20 C15 61.1(4) . . . . ?
C22 C16 C21 C17 -59.1(5) . . . . ?
C23 C15 C18 C14 -61.1(4) . . . . ?
C23 C15 C20 C16 58.3(4) . . . . ?
C23 C17 C19 C14 59.6(4) . . . . ?
C23 C17 C21 C16 -62.0(5) . . . . ?
C24 C12 C13 C8 -177.3(4) . . . . ?
C25 N2 C2 C1 -170.0(3) . . . . ?
C25 N2 C3 C4 106.4(3) . . . . ?
C25 C26 C27 O2 5.7(5) . . . . ?
C25 C26 C27 C28 -174.0(3) . . . . ?
C25 C26 C31 C30 176.9(3) . . . . ?
C26 C27 C28 C29 -3.9(5) . . . . ?
C26 C27 C28 C32 171.5(3) . . . . ?
C27 C26 C31 C30 0.7(5) . . . . ?
C27 C28 C29 C30 2.9(6) . . . . ?
C27 C28 C32 C36 -177.6(4) . . . . ?
C27 C28 C32 C37 60.5(5) . . . . ?
C27 C28 C32 C40 -59.3(5) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C28 C29 C30 C42 177.7(4) . . . . ?
C28 C32 C36 C33 178.1(4) . . . . ?
C28 C32 C37 C35 -177.1(4) . . . . ?
C28 C32 C40 C34 179.0(3) . . . . ?
C29 C28 C32 C36 -2.4(5) . . . . ?
C29 C28 C32 C37 -124.4(4) . . . . ?
C29 C28 C32 C40 115.8(4) . . . . ?
C29 C30 C31 C26 -1.7(5) . . . . ?
C31 C26 C27 O2 -178.1(3) . . . . ?
C31 C26 C27 C28 2.2(5) . . . . ?
C32 C28 C29 C30 -172.4(4) . . . . ?
C36 C32 C37 C35 58.8(5) . . . . ?
C36 C32 C40 C34 -59.6(4) . . . . ?
C36 C33 C38 C34 60.0(6) . . . . ?
C36 C33 C41 C35 -60.0(6) . . . . ?
C37 C32 C36 C33 -58.0(5) . . . . ?
C37 C32 C40 C34 57.4(4) . . . . ?
C37 C35 C39 C34 -63.3(6) . . . . ?
C37 C35 C41 C33 60.5(6) . . . . ?
C38 C33 C36 C32 -60.4(6) . . . . ?
C38 C33 C41 C35 60.2(6) . . . . ?
C38 C34 C39 C35 -56.4(5) . . . . ?
C38 C34 C40 C32 60.2(5) . . . . ?
C39 C34 C38 C33 59.3(5) . . . . ?
C39 C34 C40 C32 -60.1(5) . . . . ?
C39 C35 C37 C32 60.7(6) . . . . ?
C39 C35 C41 C33 -59.0(6) . . . . ?
C40 C32 C36 C33 59.2(5) . . . . ?
C40 C32 C37 C35 -57.5(5) . . . . ?
C40 C34 C38 C33 -59.8(6) . . . . ?
C40 C34 C39 C35 62.7(5) . . . . ?
C41 C33 C36 C32 59.6(6) . . . . ?
C41 C33 C38 C34 -60.8(6) . . . . ?
C41 C35 C37 C32 -60.5(6) . . . . ?
C41 C35 C39 C34 56.7(5) . . . . ?
C42 C30 C31 C26 -179.6(4) . . . . ?
C43 N3 C4 C3 -177.1(3) . . . . ?
C43 N3 C5 C6 111.1(4) . . . . ?
C43 C44 C45 O3 3.6(6) . . . . ?
C43 C44 C45 C46 -176.7(4) . . . . ?
C43 C44 C49 C48 178.3(4) . . . . ?
C44 C45 C46 C47 -3.0(6) . . . . ?
C44 C45 C46 C50 174.3(4) . . . . ?
C45 C44 C49 C48 -1.7(7) . . . . ?
C45 C46 C47 C48 1.2(6) . . . . ?
C45 C46 C50 C54 179.4(4) . . . . ?
C45 C46 C50 C55 -60.7(5) . . . . ?
C45 C46 C50 C58 60.2(5) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C46 C47 C48 C60 -179.9(5) . . . . ?
C46 C50 C54 C51 178.5(4) . . . . ?
C46 C50 C55 C53 179.5(3) . . . . ?
C46 C50 C58 C52 -177.1(4) . . . . ?
C47 C46 C50 C54 -3.4(5) . . . . ?
C47 C46 C50 C55 116.4(4) . . . . ?
C47 C46 C50 C58 -122.6(4) . . . . ?
C47 C48 C49 C44 -0.2(7) . . . . ?
C49 C44 C45 O3 -176.4(4) . . . . ?
C49 C44 C45 C46 3.3(6) . . . . ?
C50 C46 C47 C48 -176.1(4) . . . . ?
C54 C50 C55 C53 -57.8(4) . . . . ?
C54 C50 C58 C52 59.9(5) . . . . ?
C54 C51 C56 C52 -59.7(6) . . . . ?
C54 C51 C59 C53 59.9(5) . . . . ?
C55 C50 C54 C51 57.9(5) . . . . ?
C55 C50 C58 C52 -56.4(5) . . . . ?
C55 C53 C57 K1 -104.2(3) . . . . ?
C55 C53 C57 C52 61.9(5) . . . . ?
C55 C53 C59 C51 -60.4(6) . . . . ?
C56 C51 C54 C50 61.0(5) . . . . ?
C56 C51 C59 C53 -60.9(5) . . . . ?
C56 C52 C57 K1 -136.1(4) . . . . ?
C56 C52 C57 C53 58.8(5) . . . . ?
C56 C52 C58 C50 -62.3(5) . . . . ?
C57 C52 C56 C51 -59.1(6) . . . . ?
C57 C52 C58 C50 57.8(5) . . . . ?
C57 C53 C55 C50 -60.0(4) . . . . ?
C57 C53 C59 C51 59.1(5) . . . . ?
C58 C50 C54 C51 -59.6(5) . . . . ?
C58 C50 C55 C53 57.6(4) . . . . ?
C58 C52 C56 C51 60.4(6) . . . . ?
C58 C52 C57 K1 104.0(4) . . . . ?
C58 C52 C57 C53 -61.0(5) . . . . ?
C59 C51 C54 C50 -60.0(5) . . . . ?
C59 C51 C56 C52 60.9(5) . . . . ?
C59 C53 C55 C50 60.5(5) . . . . ?
C59 C53 C57 K1 135.3(3) . . . . ?
C59 C53 C57 C52 -58.6(5) . . . . ?
C60 C48 C49 C44 -179.9(5) . . . . ?
C61 O4 C80 C75 177.3(4) . . . . ?
C61 O4 C80 C79 -1.3(7) . . . . ?
C62 O5 C63 K1 -96.9(3) . . . . ?
C62 O5 C63 C64 -179.6(3) . . . . ?
C63 O5 C62 K1 97.2(3) . . . . ?
C63 O5 C62 C61 176.6(3) . . . . ?
C64 O6 C65 C66 -2.8(7) . . . . ?
C64 O6 C65 C70 177.4(4) . . . . ?
C65 O6 C64 C63 174.2(4) . . . . ?
C65 C66 C67 C68 0.1(9) . . . . ?
C66 C65 C70 O7 176.0(4) . . . . ?
C66 C65 C70 C69 -2.0(7) . . . . ?
C66 C67 C68 C69 -1.0(10) . . . . ?
C67 C68 C69 C70 0.4(9) . . . . ?
C68 C69 C70 O7 -176.7(5) . . . . ?
C68 C69 C70 C65 1.1(8) . . . . ?
C70 O7 C71 C72 171.4(4) . . . . ?
C70 C65 C66 C67 1.4(8) . . . . ?
C71 O7 C70 C65 165.7(4) . . . . ?
C71 O7 C70 C69 -16.4(7) . . . . ?
C72 O8 C73 K1 123.4(4) . . . . ?
C72 O8 C73 C74 55.2(5) . . . . ?
C73 O8 C72 K1 -120.5(4) . . . . ?
C73 O8 C72 C71 173.7(4) . . . . ?
C74 O9 C75 C76 12.7(7) . . . . ?
C74 O9 C75 C80 -167.0(4) . . . . ?
C75 O9 C74 C73 168.5(4) . . . . ?
C75 C76 C77 C78 -0.6(9) . . . . ?
C76 C75 C80 O4 -179.7(4) . . . . ?
C76 C75 C80 C79 -1.2(7) . . . . ?
C76 C77 C78 C79 -0.3(9) . . . . ?
C77 C78 C79 C80 0.5(9) . . . . ?
C78 C79 C80 O4 178.7(5) . . . . ?
C78 C79 C80 C75 0.2(8) . . . . ?
C80 O4 C61 C62 -179.6(4) . . . . ?
C80 C75 C76 C77 1.4(8) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C111 C112 O113 C114 172.0(16) . . . . ?
C112 O113 C114 C115 -177.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT413_mr1520              
;
PROBLEM: Short Inter XH3 .. XHn     H33    ..  H11J    ..       1.81 Ang.  
RESPONSE: This apparent short contact is between a hydrogen of a methyl group
of the minor component of a disordered solvent and a hydrogen of one of the 
adamantyl groups. Slightly higher anisotropic displacement parameters of the 
carbon atoms of this adamantyl group indicate very weak disorder. However, 
attempts to refine a split model here remained unsuccessful. 
;
# end Validation Reply Form




#===END OF ALL DATA

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether/benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr1523
_database_code_depnum_ccdc_archive 'CCDC 1452974'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H78 N3 O3 S U, C18 H36 K N2 O6'
_chemical_formula_sum            'C78 H114 K N5 O9 S U'
_chemical_formula_weight         1574.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   14.9009(19)
_cell_length_b                   14.9009(19)
_cell_length_c                   19.249(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3701.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0835 after correction.
The Ratio of minimum to maximum transmission is 0.8376.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1475
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.919
_diffrn_reflns_theta_min         1.578
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4066
_reflns_number_total             5903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 1752 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0090P)²+1.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14A,H14B} of C14, {H15A,H15B} of C15, {H16A,H16B} of C16,
   {H17A,H17B} of C17, {H18A,H18B} of C18, {H19A,H19B} of C19, {H21A,H21B} of
  C21, {H22A,H22B} of C22, {H23A,H23B} of C23, {H24A,H24B} of C24, {H25A,H25B}
  of C25, {H26A,H26B} of C26, {H3A,H3B} of C3
 At 1.5 times of:
  All C(H,H,H) groups, {H2A,H2B} of C2, {H1A,H1B} of C1
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.74921(3) 0.01433(8) Uani 1 3 d S T P . .
S1 S 0.0000 0.0000 0.88095(12) 0.0208(5) Uani 1 3 d S T P . .
O1 O -0.0201(3) 0.1379(3) 0.7537(4) 0.0188(8) Uani 1 1 d . . . . .
N1 N -0.1031(4) 0.0168(4) 0.6296(3) 0.0156(11) Uani 1 1 d . . . . .
C1 C -0.1618(5) -0.0881(5) 0.5998(3) 0.0159(13) Uani 1 1 d . . . . .
H1A H -0.2037 -0.0870 0.5602 0.024 Uiso 1 1 calc R . . . .
H1B H -0.2101 -0.1359 0.6353 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0360(5) 0.0928(5) 0.5749(3) 0.0167(13) Uani 1 1 d . . . . .
H2A H -0.0661 0.1362 0.5614 0.025 Uiso 1 1 calc R . . . .
H2B H -0.0351 0.0543 0.5332 0.025 Uiso 1 1 calc R . . . .
C3 C -0.1783(5) 0.0454(5) 0.6576(3) 0.0183(14) Uani 1 1 d . . . . .
H3A H -0.2114 0.0032 0.6995 0.022 Uiso 1 1 calc R . . . .
H3B H -0.2333 0.0278 0.6226 0.022 Uiso 1 1 calc R . . . .
C4 C -0.1308(5) 0.1580(5) 0.6762(3) 0.0163(13) Uani 1 1 d . . . . .
C5 C -0.0552(5) 0.1977(5) 0.7291(3) 0.0183(15) Uani 1 1 d . . . . .
C6 C -0.0178(4) 0.3016(4) 0.7524(5) 0.0164(11) Uani 1 1 d . . . . .
C7 C -0.0470(5) 0.3620(5) 0.7148(3) 0.0200(14) Uani 1 1 d . . . . .
H7 H -0.0198 0.4322 0.7284 0.024 Uiso 1 1 calc R . . . .
C8 C -0.1144(5) 0.3256(5) 0.6579(3) 0.0212(14) Uani 1 1 d . . . . .
C9 C -0.1580(6) 0.2225(6) 0.6414(4) 0.0210(18) Uani 1 1 d . . . . .
H9 H -0.2080 0.1947 0.6052 0.025 Uiso 1 1 calc R . . . .
C10 C 0.0474(5) 0.3405(4) 0.8187(3) 0.0167(13) Uani 1 1 d . . . . .
C11 C 0.2193(5) 0.3932(6) 0.8752(4) 0.0194(16) Uani 1 1 d . . . . .
H11 H 0.2895 0.4018 0.8673 0.023 Uiso 1 1 calc R . . . .
C12 C 0.0568(5) 0.3001(5) 0.9454(3) 0.0182(14) Uani 1 1 d . . . . .
H12 H 0.0206 0.2479 0.9830 0.022 Uiso 1 1 calc R . . . .
C13 C 0.1228(5) 0.4837(5) 0.9093(4) 0.0226(15) Uani 1 1 d . . . . .
H13 H 0.1300 0.5517 0.9228 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1563(5) 0.3549(5) 0.8086(3) 0.0204(14) Uani 1 1 d . . . . .
H14A H 0.1502 0.2881 0.7947 0.024 Uiso 1 1 calc R . . . .
H14B H 0.1925 0.4055 0.7708 0.024 Uiso 1 1 calc R . . . .
C15 C 0.0611(5) 0.4467(5) 0.8416(3) 0.0208(14) Uani 1 1 d . . . . .
H15A H 0.0976 0.4987 0.8047 0.025 Uiso 1 1 calc R . . . .
H15B H -0.0079 0.4400 0.8483 0.025 Uiso 1 1 calc R . . . .
C16 C 0.1643(5) 0.3131(5) 0.9331(3) 0.0188(14) Uani 1 1 d . . . . .
H16A H 0.1574 0.2459 0.9195 0.023 Uiso 1 1 calc R . . . .
H16B H 0.2056 0.3366 0.9764 0.023 Uiso 1 1 calc R . . . .
C17 C 0.0668(5) 0.4050(5) 0.9671(4) 0.0237(15) Uani 1 1 d . . . . .
H17A H -0.0028 0.3964 0.9746 0.028 Uiso 1 1 calc R . . . .
H17B H 0.1065 0.4297 1.0109 0.028 Uiso 1 1 calc R . . . .
C18 C -0.0065(4) 0.2634(5) 0.8789(3) 0.0161(13) Uani 1 1 d . . . . .
H18A H -0.0757 0.2554 0.8871 0.019 Uiso 1 1 calc R . . . .
H18B H -0.0163 0.1947 0.8659 0.019 Uiso 1 1 calc R . . . .
C19 C 0.2314(5) 0.4977(5) 0.8975(4) 0.0262(19) Uani 1 1 d . . . . .
H19A H 0.2682 0.5502 0.8609 0.031 Uiso 1 1 calc R . . . .
H19B H 0.2724 0.5218 0.9408 0.031 Uiso 1 1 calc R . . . .
C20 C -0.1392(6) 0.3972(5) 0.6172(4) 0.0317(18) Uani 1 1 d . . . . .
H20A H -0.2118 0.3592 0.6022 0.048 Uiso 1 1 calc GR . . . .
H20B H -0.0941 0.4232 0.5763 0.048 Uiso 1 1 calc GR . . . .
H20C H -0.1279 0.4556 0.6466 0.048 Uiso 1 1 calc GR . . . .
K1 K 0.6667 0.3333 0.97486(12) 0.0186(5) Uani 1 3 d S T P . .
O2 O 0.8029(4) 0.5161(4) 0.9041(3) 0.0324(14) Uani 1 1 d . . . . .
O3 O 0.8281(4) 0.5056(4) 1.0475(3) 0.0399(14) Uani 1 1 d . . . . .
N2 N 0.6667 0.3333 0.8236(6) 0.029(2) Uani 1 3 d S T P . .
N3 N 0.6667 0.3333 1.1298(6) 0.048(3) Uani 1 3 d S T P . .
C21 C 0.7141(6) 0.4412(6) 0.7989(4) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.6656 0.4670 0.8084 0.048 Uiso 1 1 calc R . . . .
H21B H 0.7230 0.4417 0.7479 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8182(6) 0.5156(6) 0.8314(4) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.8689 0.4927 0.8214 0.045 Uiso 1 1 calc R . . . .
H22B H 0.8453 0.5861 0.8121 0.045 Uiso 1 1 calc R . . . .
C23 C 0.8963(6) 0.5877(6) 0.9379(5) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.9286 0.6551 0.9133 0.051 Uiso 1 1 calc R . . . .
H23B H 0.9456 0.5615 0.9373 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8726(6) 0.6014(5) 1.0105(5) 0.048(3) Uani 1 1 d . . . . .
H24A H 0.9371 0.6529 1.0340 0.057 Uiso 1 1 calc R . . . .
H24B H 0.8237 0.6281 1.0107 0.057 Uiso 1 1 calc R . . . .
C25 C 0.8035(9) 0.5187(9) 1.1156(6) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.7484 0.5374 1.1151 0.067 Uiso 1 1 calc R . . . .
H25B H 0.8654 0.5754 1.1386 0.067 Uiso 1 1 calc R . . . .
C26 C 0.7669(8) 0.4190(8) 1.1550(5) 0.063(3) Uani 1 1 d . . . . .
H26A H 0.8200 0.3978 1.1511 0.076 Uiso 1 1 calc R . . . .
H26B H 0.7601 0.4313 1.2048 0.076 Uiso 1 1 calc R . . . .


_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 2.536(2) . ?
U1 O1 2.222(3) 2 ?
U1 O1 2.222(3) . ?
U1 O1 2.222(3) 3 ?
U1 N1 2.848(5) 2 ?
U1 N1 2.848(5) 3 ?
U1 N1 2.848(5) . ?
O1 C5 1.326(7) . ?
N1 C1 1.473(7) . ?
N1 C2 1.502(8) . ?
N1 C3 1.484(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(8) 2 ?
C2 C1 1.510(8) 3 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.504(8) . ?
C4 C5 1.410(8) . ?
C4 C9 1.388(9) . ?
C5 C6 1.431(8) . ?
C6 C7 1.384(9) . ?
C6 C10 1.531(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(9) . ?
C8 C9 1.373(10) . ?
C8 C20 1.511(9) . ?
C9 H9 0.9500 . ?
C10 C14 1.540(8) . ?
C10 C15 1.556(8) . ?
C10 C18 1.545(8) . ?
C11 H11 1.0000 . ?
C11 C14 1.523(9) . ?
C11 C16 1.536(9) . ?
C11 C19 1.535(10) . ?
C12 H12 1.0000 . ?
C12 C16 1.533(8) . ?
C12 C17 1.551(8) . ?
C12 C18 1.520(8) . ?
C13 H13 1.0000 . ?
C13 C15 1.529(9) . ?
C13 C17 1.526(9) . ?
C13 C19 1.542(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
K1 O2 2.805(5) 3_665 ?
K1 O2 2.805(5) 2_655 ?
K1 O2 2.805(6) . ?
K1 O3 2.856(5) . ?
K1 O3 2.856(5) 2_655 ?
K1 O3 2.856(5) 3_665 ?
K1 N2 2.911(11) . ?
K1 N3 2.983(11) . ?
O2 C22 1.418(9) . ?
O2 C23 1.419(9) . ?
O3 C24 1.427(9) . ?
O3 C25 1.402(11) . ?
N2 C21 1.475(8) . ?
N2 C21 1.475(8) 3_665 ?
N2 C21 1.475(8) 2_655 ?
N3 C26 1.480(10) . ?
N3 C26 1.480(9) 2_655 ?
N3 C26 1.480(9) 3_665 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.480(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 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
S1 U1 N1 143.95(11) . 3 ?
S1 U1 N1 143.95(10) . 2 ?
S1 U1 N1 143.95(10) . . ?
O1 U1 S1 87.79(18) 2 . ?
O1 U1 S1 87.79(18) . . ?
O1 U1 S1 87.79(18) 3 . ?
O1 U1 O1 119.85(3) . 3 ?
O1 U1 O1 119.85(2) 2 3 ?
O1 U1 O1 119.85(2) 2 . ?
O1 U1 N1 127.0(2) 2 3 ?
O1 U1 N1 82.57(19) 2 . ?
O1 U1 N1 82.57(19) . 3 ?
O1 U1 N1 67.76(19) 2 2 ?
O1 U1 N1 127.0(2) . 2 ?
O1 U1 N1 67.76(19) 3 3 ?
O1 U1 N1 67.76(19) . . ?
O1 U1 N1 127.0(2) 3 . ?
O1 U1 N1 82.57(19) 3 2 ?
N1 U1 N1 61.28(17) . 2 ?
N1 U1 N1 61.28(17) 2 3 ?
N1 U1 N1 61.28(17) . 3 ?
C5 O1 U1 152.7(5) . . ?
C1 N1 U1 106.4(3) . . ?
C1 N1 C2 110.2(5) . . ?
C1 N1 C3 108.2(5) . . ?
C2 N1 U1 116.6(3) . . ?
C3 N1 U1 104.5(4) . . ?
C3 N1 C2 110.6(5) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.8(5) . 2 ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 2 . ?
C2 C1 H1B 109.0 2 . ?
N1 C2 C1 112.2(5) . 3 ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 3 . ?
C1 C2 H2B 109.2 3 . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
N1 C3 C4 113.9(5) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C5 C4 C3 118.1(6) . . ?
C9 C4 C3 121.4(6) . . ?
C9 C4 C5 120.5(6) . . ?
O1 C5 C4 118.5(6) . . ?
O1 C5 C6 122.9(6) . . ?
C4 C5 C6 118.6(6) . . ?
C5 C6 C10 120.1(5) . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 C10 122.4(5) . . ?
C6 C7 H7 118.1 . . ?
C6 C7 C8 123.8(6) . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C20 120.9(6) . . ?
C9 C8 C7 117.5(6) . . ?
C9 C8 C20 121.5(6) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.6(6) . . ?
C8 C9 H9 119.2 . . ?
C6 C10 C14 111.9(5) . . ?
C6 C10 C15 110.9(5) . . ?
C6 C10 C18 110.4(5) . . ?
C14 C10 C15 107.5(5) . . ?
C14 C10 C18 108.5(5) . . ?
C18 C10 C15 107.4(5) . . ?
C14 C11 H11 109.2 . . ?
C14 C11 C16 109.3(6) . . ?
C14 C11 C19 110.7(6) . . ?
C16 C11 H11 109.2 . . ?
C19 C11 H11 109.2 . . ?
C19 C11 C16 109.4(6) . . ?
C16 C12 H12 109.4 . . ?
C16 C12 C17 110.3(5) . . ?
C17 C12 H12 109.4 . . ?
C18 C12 H12 109.4 . . ?
C18 C12 C16 109.6(5) . . ?
C18 C12 C17 108.6(5) . . ?
C15 C13 H13 109.2 . . ?
C15 C13 C19 109.0(6) . . ?
C17 C13 H13 109.2 . . ?
C17 C13 C15 110.2(5) . . ?
C17 C13 C19 110.2(6) . . ?
C19 C13 H13 109.2 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C11 C14 C10 110.8(5) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C13 C15 C10 110.9(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C12 C16 C11 109.2(5) . . ?
C12 C16 H16A 109.8 . . ?
C12 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C12 C17 H17A 110.0 . . ?
C12 C17 H17B 110.0 . . ?
C13 C17 C12 108.5(5) . . ?
C13 C17 H17A 110.0 . . ?
C13 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C10 C18 H18A 109.3 . . ?
C10 C18 H18B 109.3 . . ?
C12 C18 C10 111.5(5) . . ?
C12 C18 H18A 109.3 . . ?
C12 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C11 C19 C13 108.7(5) . . ?
C11 C19 H19A 109.9 . . ?
C11 C19 H19B 109.9 . . ?
C13 C19 H19A 109.9 . . ?
C13 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 K1 O2 98.39(17) 3_665 2_655 ?
O2 K1 O2 98.39(17) 3_665 . ?
O2 K1 O2 98.39(17) . 2_655 ?
O2 K1 O3 59.30(18) 3_665 3_665 ?
O2 K1 O3 59.30(18) . . ?
O2 K1 O3 119.10(15) . 2_655 ?
O2 K1 O3 137.52(15) . 3_665 ?
O2 K1 O3 137.52(16) 3_665 2_655 ?
O2 K1 O3 119.09(16) 2_655 3_665 ?
O2 K1 O3 59.30(18) 2_655 2_655 ?
O2 K1 O3 119.09(16) 3_665 . ?
O2 K1 O3 137.52(15) 2_655 . ?
O2 K1 N2 60.93(13) . . ?
O2 K1 N2 60.93(13) 2_655 . ?
O2 K1 N2 60.93(13) 3_665 . ?
O2 K1 N3 119.07(13) . . ?
O2 K1 N3 119.07(13) 2_655 . ?
O2 K1 N3 119.07(13) 3_665 . ?
O3 K1 O3 98.10(16) . 2_655 ?
O3 K1 O3 98.10(17) 3_665 2_655 ?
O3 K1 O3 98.10(17) 3_665 . ?
O3 K1 N2 119.29(13) 3_665 . ?
O3 K1 N2 119.29(13) . . ?
O3 K1 N2 119.29(13) 2_655 . ?
O3 K1 N3 60.71(13) . . ?
O3 K1 N3 60.71(13) 2_655 . ?
O3 K1 N3 60.71(13) 3_665 . ?
N2 K1 N3 180.0 . . ?
C22 O2 K1 121.0(4) . . ?
C22 O2 C23 110.9(6) . . ?
C23 O2 K1 118.0(5) . . ?
C24 O3 K1 114.6(5) . . ?
C25 O3 K1 114.9(5) . . ?
C25 O3 C24 110.5(7) . . ?
C21 N2 K1 108.9(5) . . ?
C21 N2 K1 108.9(5) 2_655 . ?
C21 N2 K1 108.9(5) 3_665 . ?
C21 N2 C21 110.1(5) 3_665 2_655 ?
C21 N2 C21 110.1(5) 3_665 . ?
C21 N2 C21 110.1(5) 2_655 . ?
C26 N3 K1 109.1(6) . . ?
C26 N3 K1 109.1(6) 3_665 . ?
C26 N3 K1 109.1(6) 2_655 . ?
C26 N3 C26 109.8(6) . 2_655 ?
C26 N3 C26 109.8(6) 3_665 . ?
C26 N3 C26 109.8(6) 3_665 2_655 ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N2 C21 C22 114.8(6) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
O2 C22 C21 107.5(6) . . ?
O2 C22 H22A 110.2 . . ?
O2 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
O2 C23 H23A 109.9 . . ?
O2 C23 H23B 109.9 . . ?
O2 C23 C24 108.9(6) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
O3 C24 C23 110.9(6) . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
O3 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
O3 C25 C26 108.9(9) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
N3 C26 C25 113.4(8) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C5 C4 14.1(13) . . . . ?
U1 O1 C5 C6 -164.1(7) . . . . ?
U1 N1 C1 C2 -63.5(5) . . . 2 ?
U1 N1 C2 C1 -10.8(6) . . . 3 ?
U1 N1 C3 C4 79.0(5) . . . . ?
O1 C5 C6 C7 169.2(6) . . . . ?
O1 C5 C6 C10 -13.9(9) . . . . ?
N1 C3 C4 C5 -62.8(7) . . . . ?
N1 C3 C4 C9 115.5(7) . . . . ?
C1 N1 C2 C1 -132.1(5) . . . 3 ?
C1 N1 C3 C4 -168.0(5) . . . . ?
C2 N1 C1 C2 63.7(6) . . . 2 ?
C2 N1 C3 C4 -47.2(7) . . . . ?
C3 N1 C1 C2 -175.3(5) . . . 2 ?
C3 N1 C2 C1 108.3(5) . . . 3 ?
C3 C4 C5 O1 8.4(9) . . . . ?
C3 C4 C5 C6 -173.3(6) . . . . ?
C3 C4 C9 C8 -179.6(6) . . . . ?
C4 C5 C6 C7 -9.1(9) . . . . ?
C4 C5 C6 C10 167.9(5) . . . . ?
C5 C4 C9 C8 -1.3(10) . . . . ?
C5 C6 C7 C8 3.1(10) . . . . ?
C5 C6 C10 C14 71.0(7) . . . . ?
C5 C6 C10 C15 -169.0(6) . . . . ?
C5 C6 C10 C18 -50.0(7) . . . . ?
C6 C7 C8 C9 3.8(10) . . . . ?
C6 C7 C8 C20 -177.2(6) . . . . ?
C6 C10 C14 C11 -179.9(5) . . . . ?
C6 C10 C15 C13 177.9(5) . . . . ?
C6 C10 C18 C12 179.9(5) . . . . ?
C7 C6 C10 C14 -112.2(7) . . . . ?
C7 C6 C10 C15 7.8(8) . . . . ?
C7 C6 C10 C18 126.8(6) . . . . ?
C7 C8 C9 C4 -4.7(10) . . . . ?
C9 C4 C5 O1 -169.9(6) . . . . ?
C9 C4 C5 C6 8.4(9) . . . . ?
C10 C6 C7 C8 -173.8(6) . . . . ?
C14 C10 C15 C13 -59.5(7) . . . . ?
C14 C10 C18 C12 57.0(6) . . . . ?
C14 C11 C16 C12 -60.8(7) . . . . ?
C14 C11 C19 C13 59.6(8) . . . . ?
C15 C10 C14 C11 58.1(7) . . . . ?
C15 C10 C18 C12 -59.0(6) . . . . ?
C15 C13 C17 C12 60.4(7) . . . . ?
C15 C13 C19 C11 -59.8(7) . . . . ?
C16 C11 C14 C10 60.6(7) . . . . ?
C16 C11 C19 C13 -60.9(7) . . . . ?
C16 C12 C17 C13 59.2(7) . . . . ?
C16 C12 C18 C10 -58.8(6) . . . . ?
C17 C12 C16 C11 -59.7(7) . . . . ?
C17 C12 C18 C10 61.8(6) . . . . ?
C17 C13 C15 C10 -59.8(7) . . . . ?
C17 C13 C19 C11 61.3(7) . . . . ?
C18 C10 C14 C11 -57.7(6) . . . . ?
C18 C10 C15 C13 57.2(7) . . . . ?
C18 C12 C16 C11 59.9(7) . . . . ?
C18 C12 C17 C13 -60.9(6) . . . . ?
C19 C11 C14 C10 -59.9(7) . . . . ?
C19 C11 C16 C12 60.5(7) . . . . ?
C19 C13 C15 C10 61.2(7) . . . . ?
C19 C13 C17 C12 -59.8(7) . . . . ?
C20 C8 C9 C4 176.3(6) . . . . ?
K1 O2 C22 C21 38.2(7) . . . . ?
K1 O2 C23 C24 -45.6(8) . . . . ?
K1 O3 C24 C23 -46.7(7) . . . . ?
K1 O3 C25 C26 54.0(9) . . . . ?
K1 N2 C21 C22 50.4(7) . . . . ?
K1 N3 C26 C25 43.1(9) . . . . ?
O2 C23 C24 O3 60.9(8) . . . . ?
O3 C25 C26 N3 -67.4(11) . . . . ?
N2 C21 C22 O2 -60.2(8) . . . . ?
C21 N2 C21 C22 -68.9(11) 3_665 . . . ?
C21 N2 C21 C22 169.6(6) 2_655 . . . ?
C22 O2 C23 C24 168.7(6) . . . . ?
C23 O2 C22 C21 -177.3(6) . . . . ?
C24 O3 C25 C26 -174.4(7) . . . . ?
C25 O3 C24 C23 -178.5(7) . . . . ?
C26 N3 C26 C25 -76.5(14) 2_655 . . . ?
C26 N3 C26 C25 162.7(9) 3_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END OF ALL DATA


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pyridin'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
