# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
# 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_p16001-tri_sq
_database_code_depnum_ccdc_archive 'CCDC 1478886'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H94 I4 O8 U2, 3(C4 H8 O)'
_chemical_formula_sum            'C80 H118 I4 O11 U2'
_chemical_formula_weight         2239.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O4 U2 I4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.8678(6)
_cell_length_b                   16.2835(7)
_cell_length_c                   21.4232(7)
_cell_angle_alpha                68.627(4)
_cell_angle_beta                 71.761(3)
_cell_angle_gamma                62.142(4)
_cell_volume                     4488.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7620
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      20.3080
_cell_measurement_theta_min      3.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.2868
_exptl_crystal_size_mid          0.1113
_exptl_crystal_size_min          0.0164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1353
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   22.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00  -34.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277 -179.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -93.00  -34.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277 -179.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   89.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   38.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   94.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  179.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   61.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -99.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  -49.00   49.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  -48.00   39.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega  -87.00    0.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00   94.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  179.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega  -49.00   49.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 14 omega    2.00   89.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000   90.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0498420000
_diffrn_orient_matrix_UB_12      0.0250660000
_diffrn_orient_matrix_UB_13      0.0116054000
_diffrn_orient_matrix_UB_21      0.0118993000
_diffrn_orient_matrix_UB_22      0.0264111000
_diffrn_orient_matrix_UB_23      0.0134134000
_diffrn_orient_matrix_UB_31      -0.0031056000
_diffrn_orient_matrix_UB_32      0.0357404000
_diffrn_orient_matrix_UB_33      -0.0314425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8754
_reflns_number_total             14234
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         14234
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+62.4357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2113
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) = Uanis(O0AA)
Uanis(C1BA) = Uanis(C1CA)
Uanis(C2BA) = Uanis(C3AA)
Uanis(C9AA) = Uanis(C0AA)
Uanis(C6BA) = Uanis(C3BA)
3. Rigid body (RIGU) restrains
 O6S, C21S, C22S, C23S, C24S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C2BA, C3BA, C9AA, C1BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0AA, C3AA, C6BA, C0AA, C1CA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4S, C16S, C15S, C14S, C13S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3S, C9S, C10S, C11S, C12S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2S, C8S, C7S, C6S, C5S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C9S(H9SA,
 H9SB), C7S(H7SA,H7SB), C5S(H5SA,H5SB), C15S(H15A,H15B), C13S(H13A,H13B),
 C6S(H6SA,H6SB), C10S(H10A,H10B), C8S(H8SA,H8SB), C16S(H16A,H16B), C14S(H14A,
 H14B), C12S(H12A,H12B), C11S(H11A,H11B), C21S(H21A,H21B), C22S(H22A,H22B),
 C23S(H23A,H23B), C24S(H24A,H24B), C1BA(H1BA,H1BB), C9AA(H9AA,H9AB), C3BA(H3BA,
 H3BB), C2BA(H2BA,H2BB), C3AA(H3AA,H3AB), C6BA(H6BA,H6BB), C0AA(H0AA,H0AB),
 C1CA(H1CA,H1CB)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C33(H33), C13(H13), C5(H5), C45(H45), C7(H7), C6(H6),
 C25(H25), C35(H35), C23(H23), C43(H43)
4.d Fitted pentagon refined as free rotating group:
 C4S(O1S,C1S,C2S,C3S), O6S(C21S,C22S,C23S,C24S), O6(C1BA,C9AA,C3BA,C2BA),
 O0AA(C3AA,C6BA,C0AA,C1CA)
4.e Idealised Me refined as rotating group:
 C6AA(H6AA,H6AB,H6AC), C321(H32A,H32B,H32C), C323(H32D,H32E,H32F), C17(H17A,
 H17B,H17C), C7AA(H7AA,H7AB,H7AC), C322(H32G,H32H,H32I), C422(H42A,H42B,H42C),
 C421(H42D,H42E,H42F), C4AA(H4AA,H4AB,H4AC), C440(H44A,H44B,H44C), C423(H42G,
 H42H,H42I), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C8BA(H8BA,H8BB,H8BC),
 C340(H34A,H34B,H34C), C9BA(H9BA,H9BB,H9BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.51933(5) 0.68308(5) 0.55944(3) 0.0415(2) Uani 1 1 d . . . . .
U2 U 0.95813(5) 0.34232(5) 0.86519(3) 0.0405(2) Uani 1 1 d . . . . .
I2 I 0.47007(12) 0.52804(11) 0.66990(7) 0.0731(5) Uani 1 1 d . . . . .
I1 I 0.37628(12) 0.72250(12) 0.47307(7) 0.0764(5) Uani 1 1 d . . . . .
I4 I 1.10521(11) 0.30870(11) 0.73531(7) 0.0724(5) Uani 1 1 d . . . . .
I3 I 1.01602(13) 0.12823(12) 0.91894(8) 0.0928(6) Uani 1 1 d . . . . .
O2 O 0.6420(7) 0.6631(7) 0.5934(5) 0.035(3) Uani 1 1 d . . . . .
O1 O 0.4228(8) 0.7882(8) 0.6103(5) 0.037(3) Uani 1 1 d . . . . .
O3 O 0.8603(7) 0.3601(7) 0.9571(5) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.9240(7) 0.4927(8) 0.8287(5) 0.032(3) Uani 1 1 d . . . . .
C4S C 0.5664(13) 0.8168(9) 0.3929(5) 0.067(6) Uani 1 1 d . U . . .
H4SA H 0.5151 0.8044 0.3858 0.080 Uiso 1 1 calc R . . . .
H4SB H 0.6300 0.7713 0.3751 0.080 Uiso 1 1 calc R . . . .
O1S O 0.5592(8) 0.8041(7) 0.4633(4) 0.050(3) Uani 1 1 d G U . . .
C1S C 0.5441(11) 0.8924(8) 0.4723(5) 0.055(4) Uani 1 1 d G U . . .
H1SA H 0.4822 0.9163 0.5033 0.065 Uiso 1 1 calc R . . . .
H1SB H 0.5971 0.8831 0.4926 0.065 Uiso 1 1 calc R . . . .
C2S C 0.5421(14) 0.9597(7) 0.4075(7) 0.082(7) Uani 1 1 d G U . . .
H2SA H 0.5940 0.9827 0.3967 0.098 Uiso 1 1 calc R . . . .
H2SB H 0.4791 1.0159 0.4074 0.098 Uiso 1 1 calc R . . . .
C3S C 0.5558(17) 0.9130(10) 0.3584(4) 0.176(19) Uani 1 1 d G U . . .
H3SA H 0.4994 0.9467 0.3348 0.212 Uiso 1 1 calc R . . . .
H3SB H 0.6144 0.9136 0.3241 0.212 Uiso 1 1 calc R . . . .
O2S O 0.6347(11) 0.5635(10) 0.4981(6) 0.071(4) Uani 1 1 d . U . . .
C15 C 0.6353(11) 0.8160(12) 0.6853(7) 0.034(4) Uani 1 1 d . . . . .
H15 H 0.5948 0.8441 0.7217 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6724(11) 0.7154(11) 0.6133(7) 0.029(4) Uani 1 1 d . . . . .
O3S O 1.0732(9) 0.3378(9) 0.9191(6) 0.057(3) Uani 1 1 d . U . . .
O4S O 0.8309(9) 0.3624(9) 0.8157(6) 0.054(3) Uani 1 1 d . U . . .
C3 C 0.6243(10) 0.6435(9) 0.8118(6) 0.018(3) Uani 1 1 d . . . . .
H3 H 0.6759 0.6601 0.7823 0.021 Uiso 1 1 calc R . . . .
C21 C 0.3822(12) 0.8396(13) 0.6567(8) 0.038(4) Uani 1 1 d . . . . .
C33 C 0.7314(12) 0.4342(14) 1.1141(7) 0.040(5) Uani 1 1 d . . . . .
H33 H 0.7319 0.4109 1.1617 0.048 Uiso 1 1 calc R . . . .
C36 C 0.7337(11) 0.5067(12) 0.9767(7) 0.033(4) Uani 1 1 d . . . . .
C2 C 0.5426(10) 0.6724(10) 0.7878(7) 0.025(4) Uani 1 1 d . . . . .
C4 C 0.6348(10) 0.5890(10) 0.8801(6) 0.024(3) Uani 1 1 d . . . . .
C26 C 0.4318(12) 0.8154(11) 0.7090(8) 0.035(4) Uani 1 1 d . . . . .
C13 C 0.7750(11) 0.7904(12) 0.5991(7) 0.037(4) Uani 1 1 d . . . . .
H13 H 0.8316 0.8021 0.5756 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6129(11) 0.7550(11) 0.6698(7) 0.028(4) Uani 1 1 d . . . . .
C31 C 0.7959(10) 0.4120(11) 1.0019(7) 0.025(4) Uani 1 1 d . . . . .
C0BA C 0.8356(12) 0.6674(13) 0.5310(8) 0.044(5) Uani 1 1 d . . . . .
C5 C 0.5568(12) 0.5680(12) 0.9203(7) 0.036(4) Uani 1 1 d . . . . .
H5 H 0.5610 0.5324 0.9664 0.043 Uiso 1 1 calc R . . . .
C6AA C 0.2764(14) 0.9664(14) 0.5300(9) 0.068(7) Uani 1 1 d . . . . .
H6AA H 0.2874 1.0239 0.5227 0.103 Uiso 1 1 calc GR . . . .
H6AB H 0.2337 0.9802 0.4996 0.103 Uiso 1 1 calc GR . . . .
H6AC H 0.3384 0.9136 0.5204 0.103 Uiso 1 1 calc GR . . . .
C45 C 0.7389(14) 0.7073(15) 0.8761(8) 0.048(5) Uani 1 1 d . . . . .
H45 H 0.6744 0.7285 0.9001 0.058 Uiso 1 1 calc R . . . .
C1 C 0.5294(11) 0.7273(10) 0.7120(7) 0.029(4) Uani 1 1 d . . . . .
H1 H 0.5270 0.6825 0.6915 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7575(12) 0.7280(13) 0.5809(7) 0.039(4) Uani 1 1 d . . . . .
C46 C 0.7858(11) 0.6147(12) 0.8686(7) 0.026(4) Uani 1 1 d . . . . .
C32 C 0.7915(12) 0.3706(12) 1.0748(8) 0.043(5) Uani 1 1 d . . . . .
C8 C 0.7313(10) 0.5466(11) 0.9005(7) 0.028(4) Uani 1 1 d . . . . .
H8 H 0.7712 0.4902 0.8806 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7148(13) 0.8386(11) 0.6502(8) 0.036(4) Uani 1 1 d . . . . .
C7 C 0.4652(12) 0.6486(11) 0.8295(8) 0.034(4) Uani 1 1 d . . . . .
H7 H 0.4082 0.6674 0.8130 0.041 Uiso 1 1 calc R . . . .
C321 C 0.9588(13) 0.2395(16) 1.0841(8) 0.070(7) Uani 1 1 d . . . . .
H32A H 0.9749 0.2654 1.0349 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.9940 0.1694 1.0960 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.9773 0.2675 1.1084 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.4763(11) 0.5948(11) 0.8980(7) 0.035(4) Uani 1 1 d . . . . .
H6 H 0.4252 0.5778 0.9281 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2871(11) 0.9187(13) 0.6551(9) 0.046(5) Uani 1 1 d . . . . .
C25 C 0.3951(11) 0.8688(11) 0.7566(8) 0.035(4) Uani 1 1 d . . . . .
H25 H 0.4303 0.8518 0.7912 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6725(12) 0.5627(12) 1.0212(7) 0.033(4) Uani 1 1 d . . . . .
H35 H 0.6301 0.6269 1.0036 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2571(14) 0.9690(14) 0.7029(9) 0.054(6) Uani 1 1 d . . . . .
H23 H 0.1971 1.0233 0.7011 0.065 Uiso 1 1 calc R . . . .
C320 C 0.8496(14) 0.2648(13) 1.1042(8) 0.050(5) Uani 1 1 d . . . . .
C9S C 1.0466(13) 0.4099(14) 0.9553(9) 0.054(4) Uani 1 1 d . U . . .
H9SA H 1.0305 0.4749 0.9236 0.065 Uiso 1 1 calc R . . . .
H9SB H 0.9899 0.4100 0.9919 0.065 Uiso 1 1 calc R . . . .
C420 C 1.0187(13) 0.6253(15) 0.7451(9) 0.061(6) Uani 1 1 d . . . . .
C323 C 0.8276(14) 0.2352(15) 1.1834(9) 0.067(6) Uani 1 1 d . . . . .
H32D H 0.8422 0.2739 1.2011 0.100 Uiso 1 1 calc GR . . . .
H32E H 0.8676 0.1669 1.2001 0.100 Uiso 1 1 calc GR . . . .
H32F H 0.7590 0.2463 1.1987 0.100 Uiso 1 1 calc GR . . . .
C7S C 0.7310(18) 0.4874(18) 0.4117(11) 0.085(6) Uani 1 1 d . U . . .
H7SA H 0.7618 0.5279 0.3747 0.102 Uiso 1 1 calc R . . . .
H7SB H 0.7322 0.4383 0.3943 0.102 Uiso 1 1 calc R . . . .
C5S C 0.7068(17) 0.4742(15) 0.5289(10) 0.070(5) Uani 1 1 d . U . . .
H5SA H 0.6782 0.4265 0.5555 0.084 Uiso 1 1 calc R . . . .
H5SB H 0.7344 0.4844 0.5596 0.084 Uiso 1 1 calc R . . . .
C41 C 0.8789(12) 0.5849(12) 0.8312(7) 0.031(4) Uani 1 1 d . . . . .
C24 C 0.3063(13) 0.9473(13) 0.7529(8) 0.045(5) Uani 1 1 d . . . . .
C15S C 0.7223(18) 0.421(2) 0.7399(14) 0.094(7) Uani 1 1 d . U . . .
H15A H 0.6771 0.4864 0.7198 0.113 Uiso 1 1 calc R . . . .
H15B H 0.7408 0.3794 0.7096 0.113 Uiso 1 1 calc R . . . .
C17 C 0.8669(14) 0.5620(14) 0.5675(10) 0.062(6) Uani 1 1 d . . . . .
H17A H 0.9000 0.5476 0.6042 0.094 Uiso 1 1 calc GR . . . .
H17B H 0.9112 0.5236 0.5353 0.094 Uiso 1 1 calc GR . . . .
H17C H 0.8100 0.5461 0.5866 0.094 Uiso 1 1 calc GR . . . .
C7AA C 0.7335(13) 0.9112(13) 0.6659(9) 0.050(5) Uani 1 1 d . . . . .
H7AA H 0.6862 0.9319 0.7052 0.074 Uiso 1 1 calc GR . . . .
H7AB H 0.7276 0.9671 0.6265 0.074 Uiso 1 1 calc GR . . . .
H7AC H 0.7990 0.8818 0.6763 0.074 Uiso 1 1 calc GR . . . .
C2AA C 0.2291(12) 0.9374(14) 0.6038(9) 0.053(5) Uani 1 1 d . . . . .
C322 C 0.8240(15) 0.2036(14) 1.0788(10) 0.068(7) Uani 1 1 d . . . . .
H32G H 0.7536 0.2288 1.0831 0.102 Uiso 1 1 calc GR . . . .
H32H H 0.8481 0.1368 1.1062 0.102 Uiso 1 1 calc GR . . . .
H32I H 0.8541 0.2063 1.0310 0.102 Uiso 1 1 calc GR . . . .
C13S C 0.7565(16) 0.3241(18) 0.8494(12) 0.080(6) Uani 1 1 d . U . . .
H13A H 0.7303 0.3323 0.8962 0.095 Uiso 1 1 calc R . . . .
H13B H 0.7824 0.2550 0.8514 0.095 Uiso 1 1 calc R . . . .
C43 C 0.8768(14) 0.7410(13) 0.8081(8) 0.041(4) Uani 1 1 d . . . . .
H43 H 0.9078 0.7846 0.7874 0.049 Uiso 1 1 calc R . . . .
C422 C 1.0025(15) 0.5985(16) 0.6910(9) 0.067(7) Uani 1 1 d . . . . .
H42A H 1.0579 0.5926 0.6536 0.101 Uiso 1 1 calc GR . . . .
H42B H 0.9435 0.6485 0.6737 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.9955 0.5369 0.7104 0.101 Uiso 1 1 calc GR . . . .
C421 C 1.1030(14) 0.5438(17) 0.7788(10) 0.075(7) Uani 1 1 d . . . . .
H42D H 1.0892 0.4859 0.7993 0.113 Uiso 1 1 calc GR . . . .
H42E H 1.1119 0.5624 0.8141 0.113 Uiso 1 1 calc GR . . . .
H42F H 1.1621 0.5306 0.7445 0.113 Uiso 1 1 calc GR . . . .
C4AA C 0.9242(13) 0.6889(13) 0.5070(8) 0.053(5) Uani 1 1 d . . . . .
H4AA H 0.9070 0.7566 0.4815 0.080 Uiso 1 1 calc GR . . . .
H4AB H 0.9723 0.6477 0.4775 0.080 Uiso 1 1 calc GR . . . .
H4AC H 0.9514 0.6766 0.5464 0.080 Uiso 1 1 calc GR . . . .
C6S C 0.7816(18) 0.4409(18) 0.4726(11) 0.085(6) Uani 1 1 d . U . . .
H6SA H 0.8084 0.3699 0.4824 0.101 Uiso 1 1 calc R . . . .
H6SB H 0.8349 0.4611 0.4643 0.101 Uiso 1 1 calc R . . . .
C440 C 0.7404(19) 0.8691(16) 0.8589(11) 0.087(8) Uani 1 1 d . . . . .
H44A H 0.6990 0.9136 0.8247 0.130 Uiso 1 1 calc GR . . . .
H44B H 0.7905 0.8908 0.8546 0.130 Uiso 1 1 calc GR . . . .
H44C H 0.7010 0.8676 0.9045 0.130 Uiso 1 1 calc GR . . . .
C423 C 1.0470(15) 0.7098(16) 0.7097(10) 0.078(7) Uani 1 1 d . . . . .
H42G H 1.1053 0.6918 0.6753 0.117 Uiso 1 1 calc GR . . . .
H42H H 1.0601 0.7285 0.7431 0.117 Uiso 1 1 calc GR . . . .
H42I H 0.9941 0.7640 0.6876 0.117 Uiso 1 1 calc GR . . . .
C10S C 1.1312(15) 0.3819(17) 0.9839(12) 0.078(6) Uani 1 1 d . U . . .
H10A H 1.1567 0.4328 0.9651 0.094 Uiso 1 1 calc R . . . .
H10B H 1.1149 0.3698 1.0341 0.094 Uiso 1 1 calc R . . . .
C42 C 0.9226(14) 0.6529(14) 0.7973(8) 0.048(5) Uani 1 1 d . . . . .
C34 C 0.6715(13) 0.5277(14) 1.0909(9) 0.047(5) Uani 1 1 d . . . . .
C8S C 0.631(2) 0.546(2) 0.4385(12) 0.100(8) Uani 1 1 d . U . . .
H8SA H 0.6056 0.6081 0.4043 0.120 Uiso 1 1 calc R . . . .
H8SB H 0.5887 0.5121 0.4498 0.120 Uiso 1 1 calc R . . . .
C9 C 0.2670(15) 1.0058(14) 0.8041(11) 0.071(7) Uani 1 1 d . . . . .
H9A H 0.3003 0.9686 0.8433 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.1975 1.0214 0.8192 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.2777 1.0654 0.7830 0.107 Uiso 1 1 calc GR . . . .
C16S C 0.8082(16) 0.4232(17) 0.7508(11) 0.071(5) Uani 1 1 d . U . . .
H16A H 0.8638 0.4012 0.7148 0.086 Uiso 1 1 calc R . . . .
H16B H 0.7955 0.4899 0.7481 0.086 Uiso 1 1 calc R . . . .
C44 C 0.7869(16) 0.7706(15) 0.8480(8) 0.053(5) Uani 1 1 d . . . . .
C18 C 0.7970(15) 0.6890(17) 0.4675(9) 0.074(7) Uani 1 1 d . . . . .
H18A H 0.7440 0.6678 0.4802 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.8491 0.6547 0.4354 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.7731 0.7583 0.4461 0.112 Uiso 1 1 calc GR . . . .
C8BA C 0.2071(15) 0.8510(17) 0.6151(10) 0.075(7) Uani 1 1 d . . . . .
H8BA H 0.1676 0.8657 0.5822 0.112 Uiso 1 1 calc GR . . . .
H8BB H 0.1716 0.8365 0.6614 0.112 Uiso 1 1 calc GR . . . .
H8BC H 0.2678 0.7953 0.6089 0.112 Uiso 1 1 calc GR . . . .
C340 C 0.6061(15) 0.5897(15) 1.1381(9) 0.068(6) Uani 1 1 d . . . . .
H34A H 0.5508 0.5720 1.1615 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.5828 0.6573 1.1121 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.6417 0.5806 1.1718 0.101 Uiso 1 1 calc GR . . . .
C14S C 0.6807(19) 0.383(2) 0.8053(14) 0.110(9) Uani 1 1 d . U . . .
H14A H 0.6515 0.3421 0.8030 0.133 Uiso 1 1 calc R . . . .
H14B H 0.6288 0.4357 0.8249 0.133 Uiso 1 1 calc R . . . .
C9BA C 0.1313(16) 1.0261(17) 0.6115(12) 0.090(8) Uani 1 1 d . . . . .
H9BA H 0.1445 1.0817 0.6061 0.136 Uiso 1 1 calc GR . . . .
H9BB H 0.0933 1.0113 0.6567 0.136 Uiso 1 1 calc GR . . . .
H9BC H 0.0949 1.0409 0.5766 0.136 Uiso 1 1 calc GR . . . .
C12S C 1.1724(15) 0.2754(19) 0.9199(14) 0.092(8) Uani 1 1 d . U . . .
H12A H 1.1806 0.2074 0.9348 0.111 Uiso 1 1 calc R . . . .
H12B H 1.2113 0.2872 0.8739 0.111 Uiso 1 1 calc R . . . .
C11S C 1.2010(19) 0.295(2) 0.9644(17) 0.124(11) Uani 1 1 d . U . . .
H11A H 1.2634 0.3015 0.9434 0.148 Uiso 1 1 calc R . . . .
H11B H 1.2114 0.2404 1.0057 0.148 Uiso 1 1 calc R . . . .
O6S O -0.0600(18) 1.178(3) 0.712(2) 0.270(16) Uani 1 1 d . U . . .
C21S C -0.080(3) 1.103(3) 0.7659(18) 0.270(19) Uani 1 1 d G U . . .
H21A H -0.1084 1.1227 0.8090 0.323 Uiso 1 1 calc R . . . .
H21B H -0.0199 1.0441 0.7726 0.323 Uiso 1 1 calc R . . . .
C22S C -0.147(3) 1.084(2) 0.748(2) 0.27(2) Uani 1 1 d G U . . .
H22A H -0.2070 1.0945 0.7821 0.324 Uiso 1 1 calc R . . . .
H22B H -0.1184 1.0159 0.7458 0.324 Uiso 1 1 calc R . . . .
C23S C -0.168(2) 1.147(3) 0.683(2) 0.269(19) Uani 1 1 d G U . . .
H23A H -0.1494 1.1091 0.6501 0.323 Uiso 1 1 calc R . . . .
H23B H -0.2379 1.1876 0.6865 0.323 Uiso 1 1 calc R . . . .
C24S C -0.114(3) 1.205(2) 0.6613(17) 0.28(2) Uani 1 1 d G U . . .
H24A H -0.0700 1.1949 0.6178 0.334 Uiso 1 1 calc R . . . .
H24B H -0.1585 1.2734 0.6541 0.334 Uiso 1 1 calc R . . . .
O6 O 0.431(2) 0.8217(19) 0.9693(14) 0.216(8) Uani 1 1 d . U . . .
C1BA C 0.331(2) 0.842(3) 0.9854(18) 0.227(9) Uani 1 1 d G U . . .
H1BA H 0.3061 0.8556 0.9441 0.272 Uiso 1 1 calc R . . . .
H1BB H 0.3188 0.7867 1.0195 0.272 Uiso 1 1 calc R . . . .
C9AA C 0.2824(18) 0.924(3) 1.0121(19) 0.243(9) Uani 1 1 d G U . . .
H9AA H 0.2475 0.9077 1.0590 0.291 Uiso 1 1 calc R . . . .
H9AB H 0.2348 0.9767 0.9836 0.291 Uiso 1 1 calc R . . . .
C3BA C 0.353(3) 0.954(2) 1.0125(18) 0.237(9) Uani 1 1 d G U . . .
H3BA H 0.3522 0.9519 1.0595 0.284 Uiso 1 1 calc R . . . .
H3BB H 0.3395 1.0209 0.9841 0.284 Uiso 1 1 calc R . . . .
C2BA C 0.445(2) 0.891(3) 0.9860(18) 0.223(9) Uani 1 1 d G U . . .
H2BA H 0.4755 0.9272 0.9449 0.267 Uiso 1 1 calc R . . . .
H2BB H 0.4882 0.8582 1.0203 0.267 Uiso 1 1 calc R . . . .
O0AA O 0.560(3) 0.7256(18) 1.2581(13) 0.216(8) Uani 1 1 d . U . . .
C3AA C 0.6207(18) 0.776(3) 1.2254(18) 0.223(9) Uani 1 1 d G U . . .
H3AA H 0.6765 0.7415 1.1946 0.267 Uiso 1 1 calc R . . . .
H3AB H 0.6458 0.7826 1.2597 0.267 Uiso 1 1 calc R . . . .
C6BA C 0.565(3) 0.869(2) 1.1877(16) 0.237(9) Uani 1 1 d G U . . .
H6BA H 0.5944 0.8784 1.1388 0.284 Uiso 1 1 calc R . . . .
H6BB H 0.5637 0.9195 1.2039 0.284 Uiso 1 1 calc R . . . .
C0AA C 0.470(3) 0.875(2) 1.1971(18) 0.243(9) Uani 1 1 d G U . . .
H0AA H 0.4228 0.9288 1.2178 0.291 Uiso 1 1 calc R . . . .
H0AB H 0.4535 0.8877 1.1527 0.291 Uiso 1 1 calc R . . . .
C1CA C 0.467(2) 0.787(3) 1.2406(18) 0.227(9) Uani 1 1 d G U . . .
H1CA H 0.4484 0.7566 1.2171 0.272 Uiso 1 1 calc R . . . .
H1CB H 0.4177 0.7977 1.2822 0.272 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 I2 2.9860(14) . ?
U1 I1 3.0643(16) . ?
U1 O2 2.132(12) . ?
U1 O1 2.080(11) . ?
U1 O1S 2.432(8) . ?
U1 O2S 2.428(14) . ?
U2 I4 3.0562(14) . ?
U2 I3 3.0109(18) . ?
U2 O3 2.110(9) . ?
U2 O4 2.129(10) . ?
U2 O3S 2.409(13) . ?
U2 O4S 2.403(13) . ?
O2 C11 1.385(18) . ?
O1 C21 1.345(19) . ?
O3 C31 1.360(17) . ?
O4 C41 1.341(19) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S O1S 1.4200 . ?
C4S C3S 1.4200 . ?
O1S C1S 1.4200 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.4200 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.4200 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
O2S C5S 1.44(2) . ?
O2S C8S 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C15 C14 1.39(2) . ?
C11 C16 1.43(2) . ?
C11 C12 1.38(2) . ?
O3S C9S 1.47(2) . ?
O3S C12S 1.42(2) . ?
O4S C13S 1.46(2) . ?
O4S C16S 1.42(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.355(19) . ?
C3 C4 1.423(17) . ?
C21 C26 1.40(2) . ?
C21 C22 1.46(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.38(2) . ?
C33 C34 1.36(2) . ?
C36 C31 1.40(2) . ?
C36 C8 1.528(19) . ?
C36 C35 1.38(2) . ?
C2 C1 1.568(18) . ?
C2 C7 1.401(19) . ?
C4 C5 1.380(19) . ?
C4 C8 1.49(2) . ?
C26 C1 1.54(2) . ?
C26 C25 1.39(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.37(2) . ?
C13 C14 1.41(2) . ?
C16 C1 1.51(2) . ?
C31 C32 1.451(19) . ?
C0BA C12 1.57(2) . ?
C0BA C17 1.51(2) . ?
C0BA C4AA 1.50(2) . ?
C0BA C18 1.52(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.33(2) . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
C6AA C2AA 1.53(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C45 C44 1.41(2) . ?
C1 H1 1.0000 . ?
C46 C8 1.56(2) . ?
C46 C41 1.39(2) . ?
C32 C320 1.52(2) . ?
C8 H8 1.0000 . ?
C14 C7AA 1.51(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.42(2) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C321 C320 1.53(2) . ?
C6 H6 0.9500 . ?
C22 C23 1.37(3) . ?
C22 C2AA 1.51(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.39(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.37(3) . ?
C320 C323 1.56(2) . ?
C320 C322 1.54(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.46(3) . ?
C420 C422 1.50(3) . ?
C420 C421 1.52(3) . ?
C420 C423 1.51(3) . ?
C420 C42 1.56(3) . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C6S 1.51(3) . ?
C7S C8S 1.47(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.46(3) . ?
C41 C42 1.43(2) . ?
C24 C9 1.51(3) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C15S C16S 1.47(3) . ?
C15S C14S 1.40(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7AA H7AA 0.9800 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9800 . ?
C2AA C8BA 1.52(3) . ?
C2AA C9BA 1.56(3) . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C13S C14S 1.49(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.34(2) . ?
C43 C44 1.38(3) . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C421 H42D 0.9800 . ?
C421 H42E 0.9800 . ?
C421 H42F 0.9800 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C440 H44A 0.9800 . ?
C440 H44B 0.9800 . ?
C440 H44C 0.9800 . ?
C440 C44 1.49(3) . ?
C423 H42G 0.9800 . ?
C423 H42H 0.9800 . ?
C423 H42I 0.9800 . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.44(3) . ?
C34 C340 1.49(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8BA H8BA 0.9800 . ?
C8BA H8BB 0.9800 . ?
C8BA H8BC 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C9BA H9BA 0.9800 . ?
C9BA H9BB 0.9800 . ?
C9BA H9BC 0.9800 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C11S 1.36(3) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
O6S C21S 1.4200 . ?
O6S C24S 1.4200 . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C21S C22S 1.4200 . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C22S C23S 1.4200 . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C23S C24S 1.4200 . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
O6 C1BA 1.4200 . ?
O6 C2BA 1.4200 . ?
C1BA H1BA 0.9900 . ?
C1BA H1BB 0.9900 . ?
C1BA C9AA 1.4200 . ?
C9AA H9AA 0.9900 . ?
C9AA H9AB 0.9900 . ?
C9AA C3BA 1.4200 . ?
C3BA H3BA 0.9900 . ?
C3BA H3BB 0.9900 . ?
C3BA C2BA 1.4200 . ?
C2BA H2BA 0.9900 . ?
C2BA H2BB 0.9900 . ?
O0AA C3AA 1.4200 . ?
O0AA C1CA 1.4200 . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C6BA 1.4200 . ?
C6BA H6BA 0.9900 . ?
C6BA H6BB 0.9900 . ?
C6BA C0AA 1.4200 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1CA 1.4200 . ?
C1CA H1CA 0.9900 . ?
C1CA H1CB 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
I2 U1 I1 94.73(5) . . ?
O2 U1 I2 97.6(3) . . ?
O2 U1 I1 164.6(2) . . ?
O2 U1 O1S 85.1(4) . . ?
O2 U1 O2S 85.0(5) . . ?
O1 U1 I2 92.7(3) . . ?
O1 U1 I1 94.5(3) . . ?
O1 U1 O2 94.1(4) . . ?
O1 U1 O1S 90.5(4) . . ?
O1 U1 O2S 178.2(4) . . ?
O1S U1 I2 175.7(2) . . ?
O1S U1 I1 82.1(2) . . ?
O2S U1 I2 89.0(3) . . ?
O2S U1 I1 86.0(4) . . ?
O2S U1 O1S 87.9(4) . . ?
I3 U2 I4 89.02(5) . . ?
O3 U2 I4 177.7(3) . . ?
O3 U2 I3 89.0(3) . . ?
O3 U2 O4 91.5(4) . . ?
O3 U2 O3S 86.1(4) . . ?
O3 U2 O4S 89.7(4) . . ?
O4 U2 I4 90.4(3) . . ?
O4 U2 I3 176.9(3) . . ?
O4 U2 O3S 85.0(4) . . ?
O4 U2 O4S 90.4(4) . . ?
O3S U2 I4 92.8(3) . . ?
O3S U2 I3 92.0(3) . . ?
O4S U2 I4 91.6(3) . . ?
O4S U2 I3 92.7(3) . . ?
O4S U2 O3S 173.7(4) . . ?
C11 O2 U1 138.7(9) . . ?
C21 O1 U1 161.1(10) . . ?
C31 O3 U2 154.1(9) . . ?
C41 O4 U2 156.0(9) . . ?
H4SA C4S H4SB 108.4 . . ?
O1S C4S H4SA 110.1 . . ?
O1S C4S H4SB 110.1 . . ?
O1S C4S C3S 108.0 . . ?
C3S C4S H4SA 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
C4S O1S U1 128.3(6) . . ?
C4S O1S C1S 108.0 . . ?
C1S O1S U1 120.3(6) . . ?
O1S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.4 . . ?
C2S C1S O1S 108.0 . . ?
C2S C1S H1SA 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
C1S C2S C3S 108.0 . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
C4S C3S C2S 108.0 . . ?
C4S C3S H3SA 110.1 . . ?
C4S C3S H3SB 110.1 . . ?
C2S C3S H3SA 110.1 . . ?
C2S C3S H3SB 110.1 . . ?
H3SA C3S H3SB 108.4 . . ?
C5S O2S U1 123.1(11) . . ?
C8S O2S U1 130.8(14) . . ?
C8S O2S C5S 103.3(16) . . ?
C16 C15 H15 118.6 . . ?
C16 C15 C14 122.9(15) . . ?
C14 C15 H15 118.6 . . ?
O2 C11 C16 117.3(13) . . ?
C12 C11 O2 121.7(14) . . ?
C12 C11 C16 121.0(16) . . ?
C9S O3S U2 121.0(10) . . ?
C12S O3S U2 130.0(13) . . ?
C12S O3S C9S 109.0(15) . . ?
C13S O4S U2 126.5(12) . . ?
C16S O4S U2 125.6(12) . . ?
C16S O4S C13S 107.6(15) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(12) . . ?
C4 C3 H3 119.1 . . ?
O1 C21 C26 119.2(16) . . ?
O1 C21 C22 121.8(15) . . ?
C26 C21 C22 118.9(16) . . ?
C32 C33 H33 117.0 . . ?
C34 C33 H33 117.0 . . ?
C34 C33 C32 125.9(14) . . ?
C31 C36 C8 119.8(14) . . ?
C35 C36 C31 119.7(13) . . ?
C35 C36 C8 120.4(14) . . ?
C3 C2 C1 123.9(12) . . ?
C3 C2 C7 120.9(13) . . ?
C7 C2 C1 115.1(13) . . ?
C3 C4 C8 119.1(12) . . ?
C5 C4 C3 116.0(13) . . ?
C5 C4 C8 124.2(12) . . ?
C21 C26 C1 117.7(15) . . ?
C25 C26 C21 121.6(16) . . ?
C25 C26 C1 120.6(14) . . ?
C12 C13 H13 117.7 . . ?
C12 C13 C14 124.6(15) . . ?
C14 C13 H13 117.7 . . ?
C15 C16 C11 118.2(14) . . ?
C15 C16 C1 121.3(13) . . ?
C11 C16 C1 120.5(15) . . ?
O3 C31 C36 118.9(12) . . ?
O3 C31 C32 121.1(14) . . ?
C36 C31 C32 120.0(14) . . ?
C17 C0BA C12 109.2(13) . . ?
C17 C0BA C18 110.6(18) . . ?
C4AA C0BA C12 112.0(16) . . ?
C4AA C0BA C17 107.2(15) . . ?
C4AA C0BA C18 106.5(14) . . ?
C18 C0BA C12 111.2(14) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.5(13) . . ?
C6 C5 H5 118.3 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C2AA C6AA H6AA 109.5 . . ?
C2AA C6AA H6AB 109.5 . . ?
C2AA C6AA H6AC 109.5 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(17) . . ?
C44 C45 H45 120.0 . . ?
C2 C1 H1 107.1 . . ?
C26 C1 C2 110.4(11) . . ?
C26 C1 H1 107.1 . . ?
C16 C1 C2 113.1(12) . . ?
C16 C1 C26 111.5(11) . . ?
C16 C1 H1 107.1 . . ?
C11 C12 C0BA 122.3(16) . . ?
C13 C12 C11 116.9(15) . . ?
C13 C12 C0BA 120.6(15) . . ?
C45 C46 C8 118.8(13) . . ?
C45 C46 C41 119.9(14) . . ?
C41 C46 C8 121.2(14) . . ?
C33 C32 C31 115.1(15) . . ?
C33 C32 C320 123.5(14) . . ?
C31 C32 C320 121.5(16) . . ?
C36 C8 C46 109.4(13) . . ?
C36 C8 H8 105.6 . . ?
C4 C8 C36 116.5(11) . . ?
C4 C8 C46 113.2(12) . . ?
C4 C8 H8 105.6 . . ?
C46 C8 H8 105.6 . . ?
C15 C14 C13 115.8(16) . . ?
C15 C14 C7AA 121.2(15) . . ?
C13 C14 C7AA 123.0(15) . . ?
C2 C7 H7 121.6 . . ?
C2 C7 C6 116.8(14) . . ?
C6 C7 H7 121.6 . . ?
H32A C321 H32B 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C320 C321 H32A 109.5 . . ?
C320 C321 H32B 109.5 . . ?
C320 C321 H32C 109.5 . . ?
C5 C6 C7 121.1(13) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C21 C22 C2AA 118.8(17) . . ?
C23 C22 C21 115.6(17) . . ?
C23 C22 C2AA 125.5(16) . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.3(16) . . ?
C24 C25 H25 120.4 . . ?
C36 C35 H35 119.1 . . ?
C36 C35 C34 121.8(16) . . ?
C34 C35 H35 119.1 . . ?
C22 C23 H23 117.2 . . ?
C24 C23 C22 125.6(18) . . ?
C24 C23 H23 117.2 . . ?
C32 C320 C321 111.6(15) . . ?
C32 C320 C323 112.3(16) . . ?
C32 C320 C322 109.3(16) . . ?
C321 C320 C323 106.4(15) . . ?
C321 C320 C322 109.5(17) . . ?
C322 C320 C323 107.6(15) . . ?
O3S C9S H9SA 110.6 . . ?
O3S C9S H9SB 110.6 . . ?
H9SA C9S H9SB 108.7 . . ?
C10S C9S O3S 105.7(16) . . ?
C10S C9S H9SA 110.6 . . ?
C10S C9S H9SB 110.6 . . ?
C422 C420 C421 110.7(19) . . ?
C422 C420 C423 106.8(16) . . ?
C422 C420 C42 108.6(15) . . ?
C421 C420 C42 112.3(14) . . ?
C423 C420 C421 107.2(16) . . ?
C423 C420 C42 111.0(18) . . ?
C320 C323 H32D 109.5 . . ?
C320 C323 H32E 109.5 . . ?
C320 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
H7SA C7S H7SB 109.0 . . ?
C6S C7S H7SA 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
C8S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
C8S C7S C6S 103.9(19) . . ?
O2S C5S H5SA 110.6 . . ?
O2S C5S H5SB 110.6 . . ?
O2S C5S C6S 105.9(17) . . ?
H5SA C5S H5SB 108.7 . . ?
C6S C5S H5SA 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
O4 C41 C46 118.0(13) . . ?
O4 C41 C42 122.8(15) . . ?
C46 C41 C42 119.2(16) . . ?
C25 C24 C9 119.3(18) . . ?
C23 C24 C25 118.8(17) . . ?
C23 C24 C9 121.9(18) . . ?
H15A C15S H15B 109.0 . . ?
C16S C15S H15A 111.0 . . ?
C16S C15S H15B 111.0 . . ?
C14S C15S H15A 111.0 . . ?
C14S C15S H15B 111.0 . . ?
C14S C15S C16S 104(2) . . ?
C0BA C17 H17A 109.5 . . ?
C0BA C17 H17B 109.5 . . ?
C0BA C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C7AA H7AA 109.5 . . ?
C14 C7AA H7AB 109.5 . . ?
C14 C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C6AA C2AA C9BA 104.0(16) . . ?
C22 C2AA C6AA 113.7(14) . . ?
C22 C2AA C8BA 111.0(15) . . ?
C22 C2AA C9BA 109.0(18) . . ?
C8BA C2AA C6AA 110.1(18) . . ?
C8BA C2AA C9BA 108.6(17) . . ?
C320 C322 H32G 109.5 . . ?
C320 C322 H32H 109.5 . . ?
C320 C322 H32I 109.5 . . ?
H32G C322 H32H 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
O4S C13S H13A 111.1 . . ?
O4S C13S H13B 111.1 . . ?
O4S C13S C14S 103.4(19) . . ?
H13A C13S H13B 109.0 . . ?
C14S C13S H13A 111.1 . . ?
C14S C13S H13B 111.1 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.6(17) . . ?
C44 C43 H43 118.7 . . ?
C420 C422 H42A 109.5 . . ?
C420 C422 H42B 109.5 . . ?
C420 C422 H42C 109.5 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C420 C421 H42D 109.5 . . ?
C420 C421 H42E 109.5 . . ?
C420 C421 H42F 109.5 . . ?
H42D C421 H42E 109.5 . . ?
H42D C421 H42F 109.5 . . ?
H42E C421 H42F 109.5 . . ?
C0BA C4AA H4AA 109.5 . . ?
C0BA C4AA H4AB 109.5 . . ?
C0BA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C7S C6S H6SA 110.7 . . ?
C7S C6S H6SB 110.7 . . ?
C5S C6S C7S 105(2) . . ?
C5S C6S H6SA 110.7 . . ?
C5S C6S H6SB 110.7 . . ?
H6SA C6S H6SB 108.8 . . ?
H44A C440 H44B 109.5 . . ?
H44A C440 H44C 109.5 . . ?
H44B C440 H44C 109.5 . . ?
C44 C440 H44A 109.5 . . ?
C44 C440 H44B 109.5 . . ?
C44 C440 H44C 109.5 . . ?
C420 C423 H42G 109.5 . . ?
C420 C423 H42H 109.5 . . ?
C420 C423 H42I 109.5 . . ?
H42G C423 H42H 109.5 . . ?
H42G C423 H42I 109.5 . . ?
H42H C423 H42I 109.5 . . ?
C9S C10S H10A 110.8 . . ?
C9S C10S H10B 110.8 . . ?
H10A C10S H10B 108.8 . . ?
C11S C10S C9S 105(2) . . ?
C11S C10S H10A 110.8 . . ?
C11S C10S H10B 110.8 . . ?
C41 C42 C420 119.2(18) . . ?
C43 C42 C420 121.5(16) . . ?
C43 C42 C41 119.1(17) . . ?
C33 C34 C35 117.1(17) . . ?
C33 C34 C340 121.8(16) . . ?
C35 C34 C340 121.1(17) . . ?
O2S C8S C7S 107(2) . . ?
O2S C8S H8SA 110.3 . . ?
O2S C8S H8SB 110.3 . . ?
C7S C8S H8SA 110.3 . . ?
C7S C8S H8SB 110.3 . . ?
H8SA C8S H8SB 108.6 . . ?
C24 C9 H9A 109.5 . . ?
C24 C9 H9B 109.5 . . ?
C24 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4S C16S C15S 109.8(19) . . ?
O4S C16S H16A 109.7 . . ?
O4S C16S H16B 109.7 . . ?
C15S C16S H16A 109.7 . . ?
C15S C16S H16B 109.7 . . ?
H16A C16S H16B 108.2 . . ?
C45 C44 C440 121(2) . . ?
C43 C44 C45 118.7(19) . . ?
C43 C44 C440 120.0(18) . . ?
C0BA C18 H18A 109.5 . . ?
C0BA C18 H18B 109.5 . . ?
C0BA C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2AA C8BA H8BA 109.5 . . ?
C2AA C8BA H8BB 109.5 . . ?
C2AA C8BA H8BC 109.5 . . ?
H8BA C8BA H8BB 109.5 . . ?
H8BA C8BA H8BC 109.5 . . ?
H8BB C8BA H8BC 109.5 . . ?
C34 C340 H34A 109.5 . . ?
C34 C340 H34B 109.5 . . ?
C34 C340 H34C 109.5 . . ?
H34A C340 H34B 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
C15S C14S C13S 110(2) . . ?
C15S C14S H14A 109.7 . . ?
C15S C14S H14B 109.7 . . ?
C13S C14S H14A 109.7 . . ?
C13S C14S H14B 109.7 . . ?
H14A C14S H14B 108.2 . . ?
C2AA C9BA H9BA 109.5 . . ?
C2AA C9BA H9BB 109.5 . . ?
C2AA C9BA H9BC 109.5 . . ?
H9BA C9BA H9BB 109.5 . . ?
H9BA C9BA H9BC 109.5 . . ?
H9BB C9BA H9BC 109.5 . . ?
O3S C12S H12A 110.4 . . ?
O3S C12S H12B 110.4 . . ?
H12A C12S H12B 108.6 . . ?
C11S C12S O3S 106(2) . . ?
C11S C12S H12A 110.4 . . ?
C11S C12S H12B 110.4 . . ?
C10S C11S H11A 109.1 . . ?
C10S C11S H11B 109.1 . . ?
C12S C11S C10S 113(2) . . ?
C12S C11S H11A 109.1 . . ?
C12S C11S H11B 109.1 . . ?
H11A C11S H11B 107.8 . . ?
C21S O6S C24S 108.0 . . ?
O6S C21S H21A 110.1 . . ?
O6S C21S H21B 110.1 . . ?
O6S C21S C22S 108.0 . . ?
H21A C21S H21B 108.4 . . ?
C22S C21S H21A 110.1 . . ?
C22S C21S H21B 110.1 . . ?
C21S C22S H22A 110.1 . . ?
C21S C22S H22B 110.1 . . ?
C21S C22S C23S 108.0 . . ?
H22A C22S H22B 108.4 . . ?
C23S C22S H22A 110.1 . . ?
C23S C22S H22B 110.1 . . ?
C22S C23S H23A 110.1 . . ?
C22S C23S H23B 110.1 . . ?
H23A C23S H23B 108.4 . . ?
C24S C23S C22S 108.0 . . ?
C24S C23S H23A 110.1 . . ?
C24S C23S H23B 110.1 . . ?
O6S C24S C23S 108.0 . . ?
O6S C24S H24A 110.1 . . ?
O6S C24S H24B 110.1 . . ?
C23S C24S H24A 110.1 . . ?
C23S C24S H24B 110.1 . . ?
H24A C24S H24B 108.4 . . ?
C1BA O6 C2BA 108.0 . . ?
O6 C1BA H1BA 110.1 . . ?
O6 C1BA H1BB 110.1 . . ?
H1BA C1BA H1BB 108.4 . . ?
C9AA C1BA O6 108.0 . . ?
C9AA C1BA H1BA 110.1 . . ?
C9AA C1BA H1BB 110.1 . . ?
C1BA C9AA H9AA 110.1 . . ?
C1BA C9AA H9AB 110.1 . . ?
C1BA C9AA C3BA 108.0 . . ?
H9AA C9AA H9AB 108.4 . . ?
C3BA C9AA H9AA 110.1 . . ?
C3BA C9AA H9AB 110.1 . . ?
C9AA C3BA H3BA 110.1 . . ?
C9AA C3BA H3BB 110.1 . . ?
C9AA C3BA C2BA 108.0 . . ?
H3BA C3BA H3BB 108.4 . . ?
C2BA C3BA H3BA 110.1 . . ?
C2BA C3BA H3BB 110.1 . . ?
O6 C2BA C3BA 108.0 . . ?
O6 C2BA H2BA 110.1 . . ?
O6 C2BA H2BB 110.1 . . ?
C3BA C2BA H2BA 110.1 . . ?
C3BA C2BA H2BB 110.1 . . ?
H2BA C2BA H2BB 108.4 . . ?
C3AA O0AA C1CA 108.0 . . ?
O0AA C3AA H3AA 110.1 . . ?
O0AA C3AA H3AB 110.1 . . ?
O0AA C3AA C6BA 108.0 . . ?
H3AA C3AA H3AB 108.4 . . ?
C6BA C3AA H3AA 110.1 . . ?
C6BA C3AA H3AB 110.1 . . ?
C3AA C6BA H6BA 110.1 . . ?
C3AA C6BA H6BB 110.1 . . ?
C3AA C6BA C0AA 108.0 . . ?
H6BA C6BA H6BB 108.4 . . ?
C0AA C6BA H6BA 110.1 . . ?
C0AA C6BA H6BB 110.1 . . ?
C6BA C0AA H0AA 110.1 . . ?
C6BA C0AA H0AB 110.1 . . ?
H0AA C0AA H0AB 108.4 . . ?
C1CA C0AA C6BA 108.0 . . ?
C1CA C0AA H0AA 110.1 . . ?
C1CA C0AA H0AB 110.1 . . ?
O0AA C1CA H1CA 110.1 . . ?
O0AA C1CA H1CB 110.1 . . ?
C0AA C1CA O0AA 108.0 . . ?
C0AA C1CA H1CA 110.1 . . ?
C0AA C1CA H1CB 110.1 . . ?
H1CA C1CA H1CB 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C11 C16 58.2(17) . . . . ?
U1 O2 C11 C12 -122.8(14) . . . . ?
U1 O1 C21 C26 4(4) . . . . ?
U1 O1 C21 C22 -175(2) . . . . ?
U1 O1S C1S C2S -160.9(9) . . . . ?
U1 O2S C5S C6S -159.3(14) . . . . ?
U1 O2S C8S C7S 162.2(15) . . . . ?
U2 O3 C31 C36 36(3) . . . . ?
U2 O3 C31 C32 -143.6(17) . . . . ?
U2 O4 C41 C46 -30(3) . . . . ?
U2 O4 C41 C42 149.5(18) . . . . ?
U2 O3S C9S C10S 177.1(13) . . . . ?
U2 O3S C12S C11S -172.4(19) . . . . ?
U2 O4S C13S C14S 162.2(15) . . . . ?
U2 O4S C16S C15S -176.6(14) . . . . ?
O2 C11 C16 C15 -172.6(12) . . . . ?
O2 C11 C16 C1 9.2(19) . . . . ?
O2 C11 C12 C13 172.3(13) . . . . ?
O2 C11 C12 C0BA -13(2) . . . . ?
O1 C21 C26 C1 -3(2) . . . . ?
O1 C21 C26 C25 177.1(13) . . . . ?
O1 C21 C22 C23 -176.0(14) . . . . ?
O1 C21 C22 C2AA 6(2) . . . . ?
O3 C31 C32 C33 172.5(14) . . . . ?
O3 C31 C32 C320 -7(2) . . . . ?
O4 C41 C42 C420 11(2) . . . . ?
O4 C41 C42 C43 -173.1(15) . . . . ?
C4S O1S C1S C2S 0.0 . . . . ?
O1S C4S C3S C2S 0.0 . . . . ?
O1S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C3S C4S O1S U1 158.9(10) . . . . ?
C3S C4S O1S C1S 0.0 . . . . ?
O2S C5S C6S C7S -24(3) . . . . ?
C15 C16 C1 C2 -62.0(18) . . . . ?
C15 C16 C1 C26 63.2(18) . . . . ?
C11 C16 C1 C2 116.2(15) . . . . ?
C11 C16 C1 C26 -118.6(15) . . . . ?
O3S C9S C10S C11S -1(3) . . . . ?
O3S C12S C11S C10S -12(4) . . . . ?
O4S C13S C14S C15S 23(3) . . . . ?
C3 C2 C1 C26 -132.3(15) . . . . ?
C3 C2 C1 C16 -6(2) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C4 C8 C36 168.1(14) . . . . ?
C3 C4 C8 C46 39.9(19) . . . . ?
C21 C26 C1 C2 -144.5(14) . . . . ?
C21 C26 C1 C16 88.9(17) . . . . ?
C21 C26 C25 C24 1(2) . . . . ?
C21 C22 C23 C24 -4(3) . . . . ?
C21 C22 C2AA C6AA -64(2) . . . . ?
C21 C22 C2AA C8BA 61(2) . . . . ?
C21 C22 C2AA C9BA -179.2(15) . . . . ?
C33 C32 C320 C321 -115.0(19) . . . . ?
C33 C32 C320 C323 4(3) . . . . ?
C33 C32 C320 C322 123.7(18) . . . . ?
C36 C31 C32 C33 -7(2) . . . . ?
C36 C31 C32 C320 172.9(16) . . . . ?
C36 C35 C34 C33 -2(3) . . . . ?
C36 C35 C34 C340 179.0(17) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C8 170.6(14) . . . . ?
C2 C7 C6 C5 -1(2) . . . . ?
C4 C3 C2 C1 -176.3(13) . . . . ?
C4 C3 C2 C7 -1(2) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C26 C21 C22 C23 5(2) . . . . ?
C26 C21 C22 C2AA -173.1(14) . . . . ?
C26 C25 C24 C23 1(2) . . . . ?
C26 C25 C24 C9 -179.4(15) . . . . ?
C16 C15 C14 C13 -3(2) . . . . ?
C16 C15 C14 C7AA 176.1(15) . . . . ?
C16 C11 C12 C13 -9(2) . . . . ?
C16 C11 C12 C0BA 165.6(14) . . . . ?
C31 C36 C8 C4 125.7(15) . . . . ?
C31 C36 C8 C46 -104.3(16) . . . . ?
C31 C36 C35 C34 1(2) . . . . ?
C31 C32 C320 C321 65(2) . . . . ?
C31 C32 C320 C323 -175.7(16) . . . . ?
C31 C32 C320 C322 -56(2) . . . . ?
C5 C4 C8 C36 -22(2) . . . . ?
C5 C4 C8 C46 -149.9(15) . . . . ?
C45 C46 C8 C36 -79.3(17) . . . . ?
C45 C46 C8 C4 52.5(18) . . . . ?
C45 C46 C41 O4 176.0(14) . . . . ?
C45 C46 C41 C42 -4(2) . . . . ?
C1 C2 C7 C6 177.2(14) . . . . ?
C1 C26 C25 C24 -179.4(14) . . . . ?
C12 C11 C16 C15 8(2) . . . . ?
C12 C11 C16 C1 -169.8(13) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C12 C13 C14 C7AA -176.4(15) . . . . ?
C46 C45 C44 C43 6(2) . . . . ?
C46 C45 C44 C440 -176.1(17) . . . . ?
C46 C41 C42 C420 -169.2(14) . . . . ?
C46 C41 C42 C43 7(2) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C32 C33 C34 C340 177.4(18) . . . . ?
C8 C36 C31 O3 7(2) . . . . ?
C8 C36 C31 C32 -173.6(14) . . . . ?
C8 C36 C35 C34 178.5(15) . . . . ?
C8 C4 C5 C6 -169.6(16) . . . . ?
C8 C46 C41 O4 -6(2) . . . . ?
C8 C46 C41 C42 174.0(13) . . . . ?
C14 C15 C16 C11 -2(2) . . . . ?
C14 C15 C16 C1 176.1(14) . . . . ?
C14 C13 C12 C11 3(2) . . . . ?
C14 C13 C12 C0BA -171.4(14) . . . . ?
C7 C2 C1 C26 51.8(18) . . . . ?
C7 C2 C1 C16 177.6(13) . . . . ?
C22 C21 C26 C1 176.2(13) . . . . ?
C22 C21 C26 C25 -4(2) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C22 C23 C24 C9 -179.0(17) . . . . ?
C25 C26 C1 C2 35.9(19) . . . . ?
C25 C26 C1 C16 -90.8(16) . . . . ?
C35 C36 C31 O3 -175.5(14) . . . . ?
C35 C36 C31 C32 4(2) . . . . ?
C35 C36 C8 C4 -52(2) . . . . ?
C35 C36 C8 C46 77.7(18) . . . . ?
C23 C22 C2AA C6AA 118(2) . . . . ?
C23 C22 C2AA C8BA -117(2) . . . . ?
C23 C22 C2AA C9BA 3(2) . . . . ?
C9S O3S C12S C11S 11(3) . . . . ?
C9S C10S C11S C12S 8(4) . . . . ?
C5S O2S C8S C7S -37(3) . . . . ?
C41 C46 C8 C36 102.8(16) . . . . ?
C41 C46 C8 C4 -125.4(14) . . . . ?
C17 C0BA C12 C11 -57(2) . . . . ?
C17 C0BA C12 C13 117.3(17) . . . . ?
C2AA C22 C23 C24 174.5(17) . . . . ?
C13S O4S C16S C15S -3(2) . . . . ?
C422 C420 C42 C41 57(2) . . . . ?
C422 C420 C42 C43 -119(2) . . . . ?
C421 C420 C42 C41 -66(2) . . . . ?
C421 C420 C42 C43 118(2) . . . . ?
C4AA C0BA C12 C11 -175.4(15) . . . . ?
C4AA C0BA C12 C13 -1(2) . . . . ?
C6S C7S C8S O2S 22(3) . . . . ?
C423 C420 C42 C41 173.9(16) . . . . ?
C423 C420 C42 C43 -2(2) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C42 C43 C44 C440 179.1(18) . . . . ?
C34 C33 C32 C31 6(3) . . . . ?
C34 C33 C32 C320 -174.1(17) . . . . ?
C8S O2S C5S C6S 38(2) . . . . ?
C8S C7S C6S C5S 2(3) . . . . ?
C16S O4S C13S C14S -11(2) . . . . ?
C16S C15S C14S C13S -24(3) . . . . ?
C44 C45 C46 C8 179.7(13) . . . . ?
C44 C45 C46 C41 -2(2) . . . . ?
C44 C43 C42 C420 172.6(16) . . . . ?
C44 C43 C42 C41 -3(3) . . . . ?
C18 C0BA C12 C11 65(2) . . . . ?
C18 C0BA C12 C13 -120.4(18) . . . . ?
C14S C15S C16S O4S 17(3) . . . . ?
C12S O3S C9S C10S -6(2) . . . . ?
O6S C21S C22S C23S 0.0 . . . . ?
C21S O6S C24S C23S 0.0 . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
C22S C23S C24S O6S 0.0 . . . . ?
C24S O6S C21S C22S 0.0 . . . . ?
O6 C1BA C9AA C3BA 0.0 . . . . ?
C1BA O6 C2BA C3BA 0.0 . . . . ?
C1BA C9AA C3BA C2BA 0.0 . . . . ?
C9AA C3BA C2BA O6 0.0 . . . . ?
C2BA O6 C1BA C9AA 0.0 . . . . ?
O0AA C3AA C6BA C0AA 0.0 . . . . ?
C3AA O0AA C1CA C0AA 0.0 . . . . ?
C3AA C6BA C0AA C1CA 0.0 . . . . ?
C6BA C0AA C1CA O0AA 0.0 . . . . ?
C1CA O0AA C3AA C6BA 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15141amono
_database_code_depnum_ccdc_archive 'CCDC 1478887'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H55 I2 O5 U, C4 H8 O'
_chemical_formula_sum            'C42 H63 I2 O6 U'
_chemical_formula_weight         1155.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H62 O4 U2 I4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1203(2)
_cell_length_b                   15.46388(16)
_cell_length_c                   22.0950(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.6475(13)
_cell_angle_gamma                90
_cell_volume                     4468.12(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19201
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.7120
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.2906
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.1255
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   41.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767  -57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767  -99.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   -2.00   88.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   41.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767  -57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00    4.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767  179.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767  -99.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega   -2.00   50.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767   57.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   -2.00   88.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5767   57.0000   60.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0441819000
_diffrn_orient_matrix_UB_12      0.0080999000
_diffrn_orient_matrix_UB_13      -0.0156112000
_diffrn_orient_matrix_UB_21      0.0124419000
_diffrn_orient_matrix_UB_22      0.0356286000
_diffrn_orient_matrix_UB_23      0.0194306000
_diffrn_orient_matrix_UB_31      0.0288857000
_diffrn_orient_matrix_UB_32      -0.0277316000
_diffrn_orient_matrix_UB_33      0.0204027000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7365
_reflns_number_total             9141
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9141
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+36.4430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10S-C9S \\sim C11S-C12S
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O2S, C5S, C6S, C7S, C8S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C4S, C3S, C2S, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4S, C13S, C14S, C15S, C16S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C9S(H9SA,H9SB), C4S(H4SA,H4SB), C12S(H12D,H12E), C8S(H8SA,H8SB), C10S(H10A,
 H10B), C5S(H5SA,H5SB), C11S(H11A,H11B), C3S(H3SA,H3SB), C1S(H1SA,H1SB),
 C6S(H6SA,H6SB), C2S(H2SA,H2SB), C7S(H7SA,H7SB), C13S(H13A,H13B), C14S(H14D,
 H14E), C15S(H15A,H15B), C16S(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C3(H3), C7(H7), C13(H13), C23(H23)
4.d Idealised Me refined as rotating group:
 C122(H12A,H12B,H12C), C140(H14A,H14B,H14C), C121(H12F,H12G,H12H), C221(H22A,
 H22B,H22C), C223(H22D,H22E,H22F), C123(H12I,H12J,H12K), C240(H24A,H24B,H24C),
 C222(H22G,H22H,H22I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63654(2) 0.29548(2) 0.65844(2) 0.03115(9) Uani 1 1 d . . . . .
I1 I 0.57308(8) 0.36621(6) 0.78102(3) 0.0867(3) Uani 1 1 d . . . . .
I2 I 0.84831(7) 0.36547(7) 0.70980(5) 0.1002(3) Uani 1 1 d . . . . .
O1 O 0.4822(4) 0.2917(3) 0.6236(2) 0.0258(10) Uani 1 1 d . . . . .
O2 O 0.6802(3) 0.2945(3) 0.5683(2) 0.0291(11) Uani 1 1 d . . . . .
O3S O 0.6107(5) 0.4481(3) 0.6298(2) 0.0431(15) Uani 1 1 d . . . . .
O2S O 0.5675(5) 0.1636(4) 0.7093(3) 0.0519(16) Uani 1 1 d . U . . .
C11 C 0.4007(5) 0.2807(4) 0.5811(3) 0.0230(14) Uani 1 1 d . . . . .
C16 C 0.4162(5) 0.2314(4) 0.5300(3) 0.0218(14) Uani 1 1 d . . . . .
O1S O 0.7494(6) 0.1644(4) 0.6512(3) 0.0622(18) Uani 1 1 d . U . . .
C21 C 0.6676(5) 0.2854(4) 0.5066(3) 0.0250(14) Uani 1 1 d . . . . .
C25 C 0.5665(6) 0.2310(5) 0.4195(3) 0.0306(16) Uani 1 1 d . . . . .
H25 H 0.5102 0.1973 0.4032 0.037 Uiso 1 1 calc R . . . .
C1 C 0.5189(5) 0.1869(4) 0.5240(3) 0.0187(13) Uani 1 1 d . . . . .
H1 H 0.5561 0.1890 0.5653 0.022 Uiso 1 1 calc R . . . .
C22 C 0.7372(6) 0.3231(5) 0.4683(4) 0.0348(18) Uani 1 1 d . . . . .
C15 C 0.3366(6) 0.2230(4) 0.4843(3) 0.0298(16) Uani 1 1 d . . . . .
H15 H 0.3474 0.1903 0.4489 0.036 Uiso 1 1 calc R . . . .
C3 C 0.4281(6) 0.0430(4) 0.5297(3) 0.0305(16) Uani 1 1 d . . . . .
H3 H 0.3777 0.0717 0.5508 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5861(5) 0.2363(4) 0.4818(3) 0.0220(14) Uani 1 1 d . . . . .
C9S C 0.5614(6) 0.4742(4) 0.5707(3) 0.0350(18) Uani 1 1 d D . . . .
H9SA H 0.4890 0.4555 0.5666 0.042 Uiso 1 1 calc R . . . .
H9SB H 0.5970 0.4481 0.5373 0.042 Uiso 1 1 calc R . . . .
C14 C 0.2431(6) 0.2611(5) 0.4896(4) 0.0353(17) Uani 1 1 d . . . . .
C2 C 0.5061(5) 0.0906(4) 0.5082(3) 0.0216(14) Uani 1 1 d . . . . .
C12 C 0.3028(6) 0.3152(4) 0.5902(3) 0.0277(15) Uani 1 1 d . . . . .
C24 C 0.6263(7) 0.2731(5) 0.3805(4) 0.0384(18) Uani 1 1 d . . . . .
C7 C 0.5789(6) 0.0468(4) 0.4787(3) 0.0296(16) Uani 1 1 d . . . . .
H7 H 0.6345 0.0776 0.4640 0.036 Uiso 1 1 calc R . . . .
C13 C 0.2293(6) 0.3053(5) 0.5431(4) 0.0348(17) Uani 1 1 d . . . . .
H13 H 0.1642 0.3304 0.5473 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7124(7) 0.3162(5) 0.4064(4) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.7568 0.3424 0.3799 0.049 Uiso 1 1 calc R . . . .
C122 C 0.3041(8) 0.2957(6) 0.7031(4) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.2687 0.2407 0.6948 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.2818 0.3207 0.7406 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.3781 0.2857 0.7079 0.083 Uiso 1 1 calc GR . . . .
C4S C 0.7622(10) 0.1089(7) 0.6001(6) 0.079(3) Uani 1 1 d . U . . .
H4SA H 0.7518 0.1414 0.5616 0.094 Uiso 1 1 calc R . . . .
H4SB H 0.7132 0.0601 0.5991 0.094 Uiso 1 1 calc R . . . .
C220 C 0.8378(6) 0.3653(6) 0.4942(5) 0.050(2) Uani 1 1 d . . . . .
C12S C 0.6324(11) 0.5258(5) 0.6651(5) 0.085(4) Uani 1 1 d D . . . .
H12D H 0.5792 0.5351 0.6938 0.102 Uiso 1 1 calc R . . . .
H12E H 0.6995 0.5207 0.6888 0.102 Uiso 1 1 calc R . . . .
C140 C 0.1580(7) 0.2520(7) 0.4402(5) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.1427 0.3087 0.4217 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.0969 0.2295 0.4574 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.1791 0.2120 0.4091 0.089 Uiso 1 1 calc GR . . . .
C8S C 0.4889(10) 0.1076(7) 0.6853(6) 0.080(3) Uani 1 1 d . U . . .
H8SA H 0.5167 0.0630 0.6590 0.096 Uiso 1 1 calc R . . . .
H8SB H 0.4350 0.1404 0.6612 0.096 Uiso 1 1 calc R . . . .
C121 C 0.3383(8) 0.4432(6) 0.6595(4) 0.055(2) Uani 1 1 d . . . . .
H12F H 0.4118 0.4307 0.6632 0.082 Uiso 1 1 calc GR . . . .
H12G H 0.3194 0.4714 0.6967 0.082 Uiso 1 1 calc GR . . . .
H12H H 0.3220 0.4816 0.6248 0.082 Uiso 1 1 calc GR . . . .
C221 C 0.8173(8) 0.4473(6) 0.5296(5) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.7716 0.4853 0.5044 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.8820 0.4772 0.5405 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.7850 0.4320 0.5666 0.097 Uiso 1 1 calc GR . . . .
C120 C 0.2785(6) 0.3586(6) 0.6500(4) 0.042(2) Uani 1 1 d . . . . .
C223 C 0.8994(7) 0.3016(7) 0.5336(5) 0.061(3) Uani 1 1 d . . . . .
H22D H 0.8640 0.2892 0.5700 0.092 Uiso 1 1 calc GR . . . .
H22E H 0.9669 0.3261 0.5455 0.092 Uiso 1 1 calc GR . . . .
H22F H 0.9075 0.2479 0.5109 0.092 Uiso 1 1 calc GR . . . .
C10S C 0.5684(8) 0.5690(5) 0.5688(4) 0.052(2) Uani 1 1 d D . . . .
H10A H 0.4997 0.5954 0.5688 0.063 Uiso 1 1 calc R . . . .
H10B H 0.6002 0.5880 0.5319 0.063 Uiso 1 1 calc R . . . .
C123 C 0.1648(8) 0.3806(8) 0.6501(5) 0.073(3) Uani 1 1 d . . . . .
H12I H 0.1458 0.4215 0.6172 0.109 Uiso 1 1 calc GR . . . .
H12J H 0.1517 0.4067 0.6891 0.109 Uiso 1 1 calc GR . . . .
H12K H 0.1242 0.3276 0.6440 0.109 Uiso 1 1 calc GR . . . .
C240 C 0.6030(9) 0.2700(8) 0.3125(4) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.5547 0.2230 0.3020 0.101 Uiso 1 1 calc GR . . . .
H24B H 0.6664 0.2598 0.2930 0.101 Uiso 1 1 calc GR . . . .
H24C H 0.5729 0.3251 0.2984 0.101 Uiso 1 1 calc GR . . . .
C5S C 0.5970(12) 0.1322(9) 0.7695(6) 0.105(5) Uani 1 1 d . U . . .
H5SA H 0.6511 0.0877 0.7684 0.126 Uiso 1 1 calc R . . . .
H5SB H 0.6231 0.1801 0.7961 0.126 Uiso 1 1 calc R . . . .
C222 C 0.9046(8) 0.3911(8) 0.4430(6) 0.076(4) Uani 1 1 d . . . . .
H22G H 0.9186 0.3399 0.4189 0.113 Uiso 1 1 calc GR . . . .
H22H H 0.9693 0.4154 0.4607 0.113 Uiso 1 1 calc GR . . . .
H22I H 0.8686 0.4344 0.4169 0.113 Uiso 1 1 calc GR . . . .
C11S C 0.6336(12) 0.5943(6) 0.6248(5) 0.094(5) Uani 1 1 d D . . . .
H11A H 0.7044 0.6062 0.6148 0.112 Uiso 1 1 calc R . . . .
H11B H 0.6060 0.6470 0.6429 0.112 Uiso 1 1 calc R . . . .
C3S C 0.8717(12) 0.0764(11) 0.6102(7) 0.110(5) Uani 1 1 d . U . . .
H3SA H 0.8734 0.0124 0.6105 0.132 Uiso 1 1 calc R . . . .
H3SB H 0.9130 0.0975 0.5776 0.132 Uiso 1 1 calc R . . . .
C1S C 0.8221(12) 0.1319(10) 0.6972(6) 0.108(5) Uani 1 1 d . U . . .
H1SA H 0.8383 0.1764 0.7287 0.129 Uiso 1 1 calc R . . . .
H1SB H 0.7946 0.0802 0.7167 0.129 Uiso 1 1 calc R . . . .
C6S C 0.5081(14) 0.0965(11) 0.7908(7) 0.118(5) Uani 1 1 d . U . . .
H6SA H 0.4707 0.1406 0.8128 0.141 Uiso 1 1 calc R . . . .
H6SB H 0.5256 0.0476 0.8186 0.141 Uiso 1 1 calc R . . . .
C2S C 0.9107(13) 0.1101(11) 0.6680(7) 0.116(5) Uani 1 1 d . U . . .
H2SA H 0.9517 0.0660 0.6915 0.139 Uiso 1 1 calc R . . . .
H2SB H 0.9537 0.1618 0.6629 0.139 Uiso 1 1 calc R . . . .
C7S C 0.4476(12) 0.0675(10) 0.7385(7) 0.107(5) Uani 1 1 d . U . . .
H7SA H 0.3754 0.0847 0.7409 0.128 Uiso 1 1 calc R . . . .
H7SB H 0.4508 0.0037 0.7355 0.128 Uiso 1 1 calc R . . . .
O4S O 0.1404(12) 0.0227(13) 0.5444(7) 0.187(6) Uani 1 1 d . U . . .
C13S C 0.1726(13) 0.0686(15) 0.6041(9) 0.131(5) Uani 1 1 d . U . . .
H13A H 0.2020 0.1257 0.5951 0.158 Uiso 1 1 calc R . . . .
H13B H 0.1115 0.0785 0.6266 0.158 Uiso 1 1 calc R . . . .
C14S C 0.2376(16) 0.0259(15) 0.6369(10) 0.142(6) Uani 1 1 d . U . . .
H14D H 0.2464 0.0494 0.6787 0.171 Uiso 1 1 calc R . . . .
H14E H 0.3047 0.0246 0.6194 0.171 Uiso 1 1 calc R . . . .
C15S C 0.1952(15) -0.0508(16) 0.6360(10) 0.144(6) Uani 1 1 d . U . . .
H15A H 0.1495 -0.0542 0.6694 0.172 Uiso 1 1 calc R . . . .
H15B H 0.2496 -0.0947 0.6439 0.172 Uiso 1 1 calc R . . . .
C16S C 0.1377(15) -0.0718(16) 0.5805(10) 0.156(6) Uani 1 1 d . U . . .
H16A H 0.0670 -0.0893 0.5873 0.187 Uiso 1 1 calc R . . . .
H16B H 0.1709 -0.1181 0.5582 0.187 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 I1 3.0970(8) . ?
U1 I2 3.1094(8) . ?
U1 O1 2.108(5) . ?
U1 O2 2.117(5) . ?
U1 O3S 2.460(5) . ?
U1 O2S 2.531(6) . ?
U1 O1S 2.523(6) . ?
O1 C11 1.376(8) . ?
O2 C21 1.367(8) . ?
O3S C9S 1.466(8) . ?
O3S C12S 1.449(9) . ?
O2S C8S 1.417(12) . ?
O2S C5S 1.439(12) . ?
C11 C16 1.391(9) . ?
C11 C12 1.419(10) . ?
C16 C1 1.529(9) . ?
C16 C15 1.398(9) . ?
O1S C4S 1.438(13) . ?
O1S C1S 1.427(13) . ?
C21 C22 1.419(10) . ?
C21 C26 1.387(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(10) . ?
C25 C24 1.375(11) . ?
C1 H1 1.0000 . ?
C1 C26 1.537(9) . ?
C1 C2 1.536(8) . ?
C22 C23 1.385(12) . ?
C22 C220 1.539(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.376(10) . ?
C3 C7 1.402(9) 3_656 ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.469(9) . ?
C14 C13 1.390(11) . ?
C14 C140 1.503(11) . ?
C2 C7 1.377(10) . ?
C12 C13 1.370(11) . ?
C12 C120 1.538(10) . ?
C24 C23 1.394(12) . ?
C24 C240 1.509(12) . ?
C7 C3 1.402(9) 3_656 ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 C120 1.540(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C3S 1.521(17) . ?
C220 C221 1.525(14) . ?
C220 C223 1.506(13) . ?
C220 C222 1.539(13) . ?
C12S H12D 0.9900 . ?
C12S H12E 0.9900 . ?
C12S C11S 1.385(12) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C7S 1.470(16) . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 C120 1.531(12) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C120 C123 1.530(13) . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.498(13) . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.41(2) . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.43(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.42(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.42(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
O4S C13S 1.53(2) . ?
O4S C16S 1.67(3) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C13S C14S 1.26(2) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C14S C15S 1.31(3) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C15S C16S 1.42(3) . ?
C16S H16A 0.9900 . ?
C16S H16B 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
I1 U1 I2 81.58(3) . . ?
O1 U1 I1 90.58(12) . . ?
O1 U1 I2 161.14(12) . . ?
O1 U1 O2 88.96(17) . . ?
O1 U1 O3S 79.87(18) . . ?
O1 U1 O2S 76.82(19) . . ?
O1 U1 O1S 120.4(2) . . ?
O2 U1 I1 159.71(13) . . ?
O2 U1 I2 92.52(12) . . ?
O2 U1 O3S 78.87(19) . . ?
O2 U1 O2S 123.1(2) . . ?
O2 U1 O1S 74.31(19) . . ?
O3S U1 I1 81.08(14) . . ?
O3S U1 I2 81.98(13) . . ?
O3S U1 O2S 147.2(2) . . ?
O3S U1 O1S 145.5(2) . . ?
O2S U1 I1 76.42(15) . . ?
O2S U1 I2 117.38(14) . . ?
O1S U1 I1 122.68(15) . . ?
O1S U1 I2 77.95(19) . . ?
O1S U1 O2S 67.3(2) . . ?
C11 O1 U1 157.4(4) . . ?
C21 O2 U1 156.8(4) . . ?
C9S O3S U1 122.3(4) . . ?
C12S O3S U1 129.8(5) . . ?
C12S O3S C9S 107.8(6) . . ?
C8S O2S U1 127.1(5) . . ?
C8S O2S C5S 105.8(8) . . ?
C5S O2S U1 127.1(7) . . ?
O1 C11 C16 117.8(6) . . ?
O1 C11 C12 121.2(6) . . ?
C16 C11 C12 121.0(6) . . ?
C11 C16 C1 120.3(6) . . ?
C11 C16 C15 119.2(6) . . ?
C15 C16 C1 120.5(6) . . ?
C4S O1S U1 129.5(6) . . ?
C1S O1S U1 126.8(7) . . ?
C1S O1S C4S 103.6(8) . . ?
O2 C21 C22 121.3(6) . . ?
O2 C21 C26 118.4(6) . . ?
C26 C21 C22 120.2(7) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(7) . . ?
C16 C1 H1 106.0 . . ?
C16 C1 C26 112.4(5) . . ?
C16 C1 C2 112.1(5) . . ?
C26 C1 H1 106.0 . . ?
C2 C1 H1 106.0 . . ?
C2 C1 C26 113.6(5) . . ?
C21 C22 C220 121.8(7) . . ?
C23 C22 C21 116.4(7) . . ?
C23 C22 C220 121.7(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C7 121.8(7) . 3_656 ?
C7 C3 H3 119.1 3_656 . ?
C21 C26 C1 119.7(6) . . ?
C25 C26 C21 120.0(6) . . ?
C25 C26 C1 120.3(6) . . ?
O3S C9S H9SA 110.5 . . ?
O3S C9S H9SB 110.5 . . ?
O3S C9S C10S 106.0(6) . . ?
H9SA C9S H9SB 108.7 . . ?
C10S C9S H9SA 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
C15 C14 C13 117.5(7) . . ?
C15 C14 C140 120.8(7) . . ?
C13 C14 C140 121.6(7) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 C7 117.6(6) . . ?
C7 C2 C1 121.2(6) . . ?
C11 C12 C120 122.6(7) . . ?
C13 C12 C11 116.1(6) . . ?
C13 C12 C120 121.3(7) . . ?
C25 C24 C23 117.0(7) . . ?
C25 C24 C240 121.9(8) . . ?
C23 C24 C240 121.0(8) . . ?
C3 C7 H7 119.7 3_656 . ?
C2 C7 C3 120.6(6) . 3_656 ?
C2 C7 H7 119.7 . . ?
C14 C13 H13 117.7 . . ?
C12 C13 C14 124.7(7) . . ?
C12 C13 H13 117.7 . . ?
C22 C23 C24 124.1(7) . . ?
C22 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C120 C122 H12A 109.5 . . ?
C120 C122 H12B 109.5 . . ?
C120 C122 H12C 109.5 . . ?
O1S C4S H4SA 110.8 . . ?
O1S C4S H4SB 110.8 . . ?
O1S C4S C3S 104.6(10) . . ?
H4SA C4S H4SB 108.9 . . ?
C3S C4S H4SA 110.8 . . ?
C3S C4S H4SB 110.8 . . ?
C221 C220 C22 111.2(7) . . ?
C221 C220 C222 107.2(8) . . ?
C223 C220 C22 109.9(7) . . ?
C223 C220 C221 110.9(9) . . ?
C223 C220 C222 106.4(8) . . ?
C222 C220 C22 111.1(9) . . ?
O3S C12S H12D 110.2 . . ?
O3S C12S H12E 110.2 . . ?
H12D C12S H12E 108.5 . . ?
C11S C12S O3S 107.4(8) . . ?
C11S C12S H12D 110.2 . . ?
C11S C12S H12E 110.2 . . ?
C14 C140 H14A 109.5 . . ?
C14 C140 H14B 109.5 . . ?
C14 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O2S C8S H8SA 110.7 . . ?
O2S C8S H8SB 110.7 . . ?
O2S C8S C7S 105.3(10) . . ?
H8SA C8S H8SB 108.8 . . ?
C7S C8S H8SA 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
H12F C121 H12G 109.5 . . ?
H12F C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C120 C121 H12F 109.5 . . ?
C120 C121 H12G 109.5 . . ?
C120 C121 H12H 109.5 . . ?
C220 C221 H22A 109.5 . . ?
C220 C221 H22B 109.5 . . ?
C220 C221 H22C 109.5 . . ?
H22A C221 H22B 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C12 C120 C122 109.3(7) . . ?
C121 C120 C12 110.6(7) . . ?
C121 C120 C122 110.9(8) . . ?
C121 C120 C123 107.4(8) . . ?
C123 C120 C12 111.6(7) . . ?
C123 C120 C122 107.0(8) . . ?
C220 C223 H22D 109.5 . . ?
C220 C223 H22E 109.5 . . ?
C220 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C9S C10S H10A 110.6 . . ?
C9S C10S H10B 110.6 . . ?
C9S C10S C11S 105.7(7) . . ?
H10A C10S H10B 108.7 . . ?
C11S C10S H10A 110.6 . . ?
C11S C10S H10B 110.6 . . ?
C120 C123 H12I 109.5 . . ?
C120 C123 H12J 109.5 . . ?
C120 C123 H12K 109.5 . . ?
H12I C123 H12J 109.5 . . ?
H12I C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C24 C240 H24A 109.5 . . ?
C24 C240 H24B 109.5 . . ?
C24 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
O2S C5S H5SA 110.6 . . ?
O2S C5S H5SB 110.6 . . ?
H5SA C5S H5SB 108.7 . . ?
C6S C5S O2S 105.9(11) . . ?
C6S C5S H5SA 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
C220 C222 H22G 109.5 . . ?
C220 C222 H22H 109.5 . . ?
C220 C222 H22I 109.5 . . ?
H22G C222 H22H 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C12S C11S C10S 107.3(8) . . ?
C12S C11S H11A 110.3 . . ?
C12S C11S H11B 110.3 . . ?
C10S C11S H11A 110.3 . . ?
C10S C11S H11B 110.3 . . ?
H11A C11S H11B 108.5 . . ?
C4S C3S H3SA 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.7 . . ?
C2S C3S C4S 105.9(11) . . ?
C2S C3S H3SA 110.6 . . ?
C2S C3S H3SB 110.6 . . ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
H1SA C1S H1SB 108.6 . . ?
C2S C1S O1S 106.6(11) . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
C5S C6S H6SA 110.5 . . ?
C5S C6S H6SB 110.5 . . ?
C5S C6S C7S 106.0(13) . . ?
H6SA C6S H6SB 108.7 . . ?
C7S C6S H6SA 110.5 . . ?
C7S C6S H6SB 110.5 . . ?
C3S C2S H2SA 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
C1S C2S C3S 104.2(14) . . ?
C1S C2S H2SA 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C8S C7S H7SA 110.2 . . ?
C8S C7S H7SB 110.2 . . ?
C6S C7S C8S 107.4(12) . . ?
C6S C7S H7SA 110.2 . . ?
C6S C7S H7SB 110.2 . . ?
H7SA C7S H7SB 108.5 . . ?
C13S O4S C16S 90.6(14) . . ?
O4S C13S H13A 109.1 . . ?
O4S C13S H13B 109.1 . . ?
H13A C13S H13B 107.9 . . ?
C14S C13S O4S 112(2) . . ?
C14S C13S H13A 109.1 . . ?
C14S C13S H13B 109.1 . . ?
C13S C14S H14D 111.5 . . ?
C13S C14S H14E 111.5 . . ?
C13S C14S C15S 102(2) . . ?
H14D C14S H14E 109.3 . . ?
C15S C14S H14D 111.5 . . ?
C15S C14S H14E 111.5 . . ?
C14S C15S H15A 108.6 . . ?
C14S C15S H15B 108.6 . . ?
C14S C15S C16S 115(2) . . ?
H15A C15S H15B 107.6 . . ?
C16S C15S H15A 108.6 . . ?
C16S C15S H15B 108.6 . . ?
O4S C16S H16A 111.7 . . ?
O4S C16S H16B 111.7 . . ?
C15S C16S O4S 100.5(19) . . ?
C15S C16S H16A 111.7 . . ?
C15S C16S H16B 111.7 . . ?
H16A C16S H16B 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 C11 C16 20.8(14) . . . . ?
U1 O1 C11 C12 -162.0(8) . . . . ?
U1 O2 C21 C22 159.7(8) . . . . ?
U1 O2 C21 C26 -21.8(14) . . . . ?
U1 O3S C9S C10S -175.1(6) . . . . ?
U1 O3S C12S C11S 162.5(9) . . . . ?
U1 O2S C8S C7S -156.2(8) . . . . ?
U1 O2S C5S C6S 146.1(10) . . . . ?
U1 O1S C4S C3S 150.2(9) . . . . ?
U1 O1S C1S C2S -136.6(11) . . . . ?
O1 C11 C16 C1 3.7(9) . . . . ?
O1 C11 C16 C15 -176.4(6) . . . . ?
O1 C11 C12 C13 175.7(6) . . . . ?
O1 C11 C12 C120 -6.2(10) . . . . ?
O2 C21 C22 C23 -174.6(6) . . . . ?
O2 C21 C22 C220 8.5(10) . . . . ?
O2 C21 C26 C25 175.1(6) . . . . ?
O2 C21 C26 C1 -5.8(9) . . . . ?
O3S C9S C10S C11S 6.6(12) . . . . ?
O3S C12S C11S C10S 25.1(16) . . . . ?
O2S C8S C7S C6S -4.2(17) . . . . ?
O2S C5S C6S C7S 28.6(18) . . . . ?
C11 C16 C1 C26 -101.3(7) . . . . ?
C11 C16 C1 C2 129.3(6) . . . . ?
C11 C16 C15 C14 -1.3(10) . . . . ?
C11 C12 C13 C14 3.2(11) . . . . ?
C11 C12 C120 C122 -55.4(10) . . . . ?
C11 C12 C120 C121 67.0(10) . . . . ?
C11 C12 C120 C123 -173.6(8) . . . . ?
C16 C11 C12 C13 -7.1(10) . . . . ?
C16 C11 C12 C120 170.9(7) . . . . ?
C16 C1 C26 C21 103.5(7) . . . . ?
C16 C1 C26 C25 -77.4(8) . . . . ?
C16 C1 C2 C3 -33.3(9) . . . . ?
C16 C1 C2 C7 155.0(6) . . . . ?
C16 C15 C14 C13 -2.6(11) . . . . ?
C16 C15 C14 C140 179.8(8) . . . . ?
O1S C4S C3S C2S 4.2(17) . . . . ?
O1S C1S C2S C3S -36.6(18) . . . . ?
C21 C22 C23 C24 -1.8(11) . . . . ?
C21 C22 C220 C221 -67.6(10) . . . . ?
C21 C22 C220 C223 55.6(11) . . . . ?
C21 C22 C220 C222 173.1(8) . . . . ?
C25 C24 C23 C22 -4.0(12) . . . . ?
C1 C16 C15 C14 178.6(6) . . . . ?
C1 C2 C7 C3 173.1(7) . . . 3_656 ?
C22 C21 C26 C25 -6.4(10) . . . . ?
C22 C21 C26 C1 172.7(6) . . . . ?
C15 C16 C1 C26 78.9(7) . . . . ?
C15 C16 C1 C2 -50.6(8) . . . . ?
C15 C14 C13 C12 1.6(12) . . . . ?
C3 C2 C7 C3 1.1(12) . . . 3_656 ?
C26 C21 C22 C23 7.0(10) . . . . ?
C26 C21 C22 C220 -169.9(7) . . . . ?
C26 C25 C24 C23 4.7(11) . . . . ?
C26 C25 C24 C240 -177.9(8) . . . . ?
C26 C1 C2 C3 -162.1(6) . . . . ?
C26 C1 C2 C7 26.2(9) . . . . ?
C9S O3S C12S C11S -21.1(14) . . . . ?
C9S C10S C11S C12S -19.8(15) . . . . ?
C2 C1 C26 C21 -127.9(6) . . . . ?
C2 C1 C26 C25 51.2(8) . . . . ?
C12 C11 C16 C1 -173.6(6) . . . . ?
C12 C11 C16 C15 6.3(10) . . . . ?
C24 C25 C26 C21 0.3(11) . . . . ?
C24 C25 C26 C1 -178.8(6) . . . . ?
C7 C3 C2 C1 -173.2(7) 3_656 . . . ?
C7 C3 C2 C7 -1.1(12) 3_656 . . . ?
C13 C12 C120 C122 122.5(8) . . . . ?
C13 C12 C120 C121 -115.1(8) . . . . ?
C13 C12 C120 C123 4.4(11) . . . . ?
C23 C22 C220 C221 115.7(9) . . . . ?
C23 C22 C220 C223 -121.1(9) . . . . ?
C23 C22 C220 C222 -3.6(11) . . . . ?
C4S O1S C1S C2S 39.5(16) . . . . ?
C4S C3S C2S C1S 19.1(18) . . . . ?
C220 C22 C23 C24 175.1(8) . . . . ?
C12S O3S C9S C10S 8.1(11) . . . . ?
C140 C14 C13 C12 179.2(8) . . . . ?
C8S O2S C5S C6S -31.6(16) . . . . ?
C120 C12 C13 C14 -174.9(8) . . . . ?
C240 C24 C23 C22 178.6(8) . . . . ?
C5S O2S C8S C7S 21.5(14) . . . . ?
C5S C6S C7S C8S -15(2) . . . . ?
C1S O1S C4S C3S -25.7(14) . . . . ?
O4S C13S C14S C15S -49(2) . . . . ?
C13S O4S C16S C15S -16.7(17) . . . . ?
C13S C14S C15S C16S 33(3) . . . . ?
C14S C15S C16S O4S -7(2) . . . . ?
C16S O4S C13S C14S 40.8(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -22 -1 0.1413 0.9994 -21.9886 -1.0025 -0.1183 -0.7905 0.6182
-1 22 1 0.1413 -0.9994 21.9886 1.0025 0.1183 0.7905 -0.6182
-10 -1 -24 0.0628 -9.9948 -0.9999 -23.9824 -0.0753 -0.6260 -0.7503
10 1 24 0.0628 9.9948 0.9999 23.9824 0.0753 0.6260 0.7503
-17 -2 15 0.0628 -16.9939 -2.0003 14.9898 -1.0010 0.0086 -0.1296
17 2 -15 0.0628 16.9939 2.0003 -14.9898 1.0010 -0.0086 0.1296

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p16021d
_database_code_depnum_ccdc_archive 'CCDC 1478888'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H43 I2 O5 U, 5.5(C6 H6)'
_chemical_formula_sum            'C65 H76 I2 O5 U'
_chemical_formula_weight         1429.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O4 U2 I4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8429(3)
_cell_length_b                   15.6696(4)
_cell_length_c                   15.8357(5)
_cell_angle_alpha                69.881(2)
_cell_angle_beta                 89.136(2)
_cell_angle_gamma                76.2616(19)
_cell_volume                     3124.73(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8889
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.7090
_cell_measurement_theta_min      3.4090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.630
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.5117
_exptl_crystal_size_mid          0.3182
_exptl_crystal_size_min          0.1289
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   52.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6840   38.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6840  -99.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   22.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6840  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   94.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  179.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00   29.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   95.0000 -112.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   49.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega  -48.00   39.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -57.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega  -52.00   58.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -19.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
  9 omega  -87.00    0.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6840  -57.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
 10 omega    2.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00    0.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -99.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega    2.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000 -120.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0047104000
_diffrn_orient_matrix_UB_12      -0.0029623000
_diffrn_orient_matrix_UB_13      -0.0436333000
_diffrn_orient_matrix_UB_21      -0.0522676000
_diffrn_orient_matrix_UB_22      0.0180111000
_diffrn_orient_matrix_UB_23      -0.0096133000
_diffrn_orient_matrix_UB_31      0.0065733000
_diffrn_orient_matrix_UB_32      0.0462856000
_diffrn_orient_matrix_UB_33      -0.0170700000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10213
_reflns_number_total             14313
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         14313
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.033
_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)+(0.0561P)²+11.5426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36S-C35S \\sim C37S-C38S
 with sigma of 0.02
 C35S-C34S \\sim C39S-C38S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24S) = Uanis(C17S)
Uanis(C23S) = Uanis(C16S)
Uanis(C15S) = Uanis(C22S)
Uanis(C14S) = Uanis(C21S)
Uanis(C20S) = Uanis(C13S)
Uanis(C18S) = Uanis(C19S)
Uanis(C18S) = Uanis(C27S)
Uanis(C28S) = Uanis(C17S)
Uanis(C16S) = Uanis(C29S)
Uanis(C15S) = Uanis(C30S)
Uanis(C14S) = Uanis(C25S)
Uanis(C13S) = Uanis(C26S)
Uanis(C26S) = Uanis(C35S)
Uanis(C36S) = Uanis(C27S)
Uanis(C31S) = Uanis(C28S)
Uanis(C29S) = Uanis(C32S)
Uanis(C30S) = Uanis(C33S)
Uanis(C25S) = Uanis(C34S)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C6S(H6SA,H6SB), C5S(H5SA,H5SB), C4S(H4SA,H4SB), C1S(H1SA,H1SB), C3S(H3SA,
 H3SB), C2S(H2SA,H2SB)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C13(H13), C25(H25), C3(H3), C4(H4), C20S(H20S), C9S(H9S),
 C11S(H11S), C10S(H10S), C21S(H21S), C19S(H19S), C12S(H12S), C8S(H8S),
 C22S(H22S), C7S(H7S), C23S(H23S), C30S(H30S), C25S(H25S), C26S(H26S),
 C27S(H27S), C28S(H28S), C29S(H29S), C24S(H24S), C32S(H32S), C33S(H33S),
 C34S(H34S), C35S(H35S), C36S(H36S), C31S(H31S), C14S(H14S), C13S(H13S),
 C18S(H18S), C17S(H17S), C16S(H16S), C15S(H15S), C38S(H38S), C39S(H39S),
 C37S(H37S)
4.d Fitted hexagon refined as free rotating group:
 C30S(C25S,C26S,C27S,C28S,C29S), C32S(C33S,C34S,C35S,C36S,C31S), C14S(C13S,
 C18S,C17S,C16S,C15S)
4.e Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C222(H22A,H22B,H22C), C122(H12D,H12E,H12F), C221(H22D,
 H22E,H22F), C140(H14A,H14B,H14C), C223(H22G,H22H,H22I), C123(H12G,H12H,H12I),
 C240(H24A,H24B,H24C)
;
_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 0.88600(2) 0.22139(2) 0.55581(2) 0.03417(10) Uani 1 1 d . . . . .
I2 I 0.96875(5) 0.08757(6) 0.74136(5) 0.0734(2) Uani 1 1 d . . . . .
I1 I 1.07860(5) 0.28501(5) 0.53537(6) 0.0744(2) Uani 1 1 d . . . . .
O2 O 0.7536(4) 0.1777(3) 0.5770(3) 0.0351(12) Uani 1 1 d . . . . .
O1 O 0.8384(4) 0.3073(4) 0.4227(3) 0.0373(12) Uani 1 1 d . . . . .
O1S O 0.8198(4) 0.3507(4) 0.6098(4) 0.0485(14) Uani 1 1 d . . . . .
O3S O 0.9626(4) 0.0893(3) 0.5071(4) 0.0402(13) Uani 1 1 d . . . . .
C1 C 0.6363(5) 0.3485(5) 0.4560(5) 0.0273(15) Uani 1 1 d . . . . .
H1 H 0.6962 0.3358 0.4950 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6009(5) 0.2592(5) 0.4885(5) 0.0276(15) Uani 1 1 d . . . . .
C16 C 0.6699(5) 0.3726(5) 0.3612(5) 0.0311(16) Uani 1 1 d . . . . .
C2 C 0.5609(5) 0.4278(5) 0.4744(5) 0.0288(15) Uani 1 1 d . . . . .
C15 C 0.6017(6) 0.4129(5) 0.2867(5) 0.0361(17) Uani 1 1 d . . . . .
H15 H 0.5339 0.4266 0.2952 0.043 Uiso 1 1 calc R . . . .
C14 C 0.6324(6) 0.4333(5) 0.1993(5) 0.0396(18) Uani 1 1 d . . . . .
C23 C 0.5251(6) 0.1037(6) 0.5614(6) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.4984 0.0519 0.5856 0.051 Uiso 1 1 calc R . . . .
C22 C 0.6193(6) 0.0987(5) 0.5963(5) 0.0371(18) Uani 1 1 d . . . . .
C12 C 0.8061(6) 0.3781(5) 0.2602(5) 0.0402(19) Uani 1 1 d . . . . .
C13 C 0.7341(7) 0.4161(5) 0.1890(5) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.7550 0.4309 0.1308 0.053 Uiso 1 1 calc R . . . .
C6S C 0.9176(6) 0.0610(5) 0.4420(6) 0.049(2) Uani 1 1 d . . . . .
H6SA H 0.9481 0.0802 0.3852 0.058 Uiso 1 1 calc R . . . .
H6SB H 0.8470 0.0914 0.4315 0.058 Uiso 1 1 calc R . . . .
C120 C 0.9185(6) 0.3690(6) 0.2436(6) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.4691(6) 0.1808(6) 0.4931(5) 0.0406(19) Uani 1 1 d . . . . .
C21 C 0.6609(6) 0.1760(5) 0.5553(5) 0.0303(17) Uani 1 1 d . . . . .
C25 C 0.5072(5) 0.2583(5) 0.4582(5) 0.0358(17) Uani 1 1 d . . . . .
H25 H 0.4696 0.3113 0.4134 0.043 Uiso 1 1 calc R . . . .
C3 C 0.5523(6) 0.5214(5) 0.4236(5) 0.0348(17) Uani 1 1 d . . . . .
H3 H 0.5874 0.5373 0.3722 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4914(6) 0.5921(5) 0.4489(5) 0.0335(16) Uani 1 1 d . . . . .
H4 H 0.4858 0.6544 0.4131 0.040 Uiso 1 1 calc R . . . .
C121 C 0.9789(7) 0.2658(6) 0.2828(7) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.9760 0.2428 0.3471 0.094 Uiso 1 1 calc GR . . . .
H12B H 1.0470 0.2618 0.2683 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.9511 0.2286 0.2573 0.094 Uiso 1 1 calc GR . . . .
C11 C 0.7752(6) 0.3515(4) 0.3497(5) 0.0334(17) Uani 1 1 d . . . . .
C222 C 0.6908(7) 0.0540(6) 0.7531(6) 0.052(2) Uani 1 1 d . . . . .
H22A H 0.7324 0.0970 0.7322 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.7232 0.0027 0.8058 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.6282 0.0857 0.7679 0.079 Uiso 1 1 calc GR . . . .
C5S C 1.0679(6) 0.0430(6) 0.5234(7) 0.051(2) Uani 1 1 d . . . . .
H5SA H 1.0979 0.0616 0.5671 0.061 Uiso 1 1 calc R . . . .
H5SB H 1.1006 0.0620 0.4678 0.061 Uiso 1 1 calc R . . . .
C122 C 0.9587(7) 0.4283(7) 0.2855(8) 0.071(3) Uani 1 1 d . . . . .
H12D H 0.9212 0.4924 0.2599 0.106 Uiso 1 1 calc GR . . . .
H12E H 1.0276 0.4242 0.2738 0.106 Uiso 1 1 calc GR . . . .
H12F H 0.9528 0.4057 0.3495 0.106 Uiso 1 1 calc GR . . . .
C221 C 0.7708(7) -0.0367(5) 0.6555(7) 0.056(2) Uani 1 1 d . . . . .
H22D H 0.7573 -0.0616 0.6106 0.083 Uiso 1 1 calc GR . . . .
H22E H 0.8035 -0.0872 0.7086 0.083 Uiso 1 1 calc GR . . . .
H22F H 0.8131 0.0054 0.6324 0.083 Uiso 1 1 calc GR . . . .
O2S O 0.7375(8) 0.4975(6) 0.6728(6) 0.106(3) Uani 1 1 d . . . . .
C140 C 0.5579(7) 0.4754(6) 0.1184(6) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.5459 0.4263 0.0999 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.5838 0.5182 0.0699 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.4965 0.5083 0.1339 0.085 Uiso 1 1 calc GR . . . .
C220 C 0.6725(6) 0.0166(5) 0.6792(6) 0.045(2) Uani 1 1 d . . . . .
C20S C 0.3029(12) 0.3634(10) 0.7661(9) 0.099(2) Uani 1 1 d . . . . .
H20S H 0.2673 0.4151 0.7793 0.118 Uiso 1 1 calc R . . . .
C9S C 0.7448(8) 0.0071(8) 1.2462(8) 0.072(3) Uani 1 1 d . . . . .
H9S H 0.7666 -0.0446 1.2285 0.087 Uiso 1 1 calc R . . . .
C223 C 0.6075(7) -0.0537(6) 0.7181(7) 0.061(3) Uani 1 1 d . . . . .
H22G H 0.5436 -0.0210 0.7294 0.091 Uiso 1 1 calc GR . . . .
H22H H 0.6397 -0.1007 0.7734 0.091 Uiso 1 1 calc GR . . . .
H22I H 0.5988 -0.0830 0.6755 0.091 Uiso 1 1 calc GR . . . .
C4S C 0.8329(9) 0.4461(7) 0.5662(9) 0.084(4) Uani 1 1 d . . . . .
H4SA H 0.8951 0.4502 0.5901 0.101 Uiso 1 1 calc R . . . .
H4SB H 0.8370 0.4591 0.5019 0.101 Uiso 1 1 calc R . . . .
C123 C 0.9330(8) 0.4039(8) 0.1407(7) 0.082(4) Uani 1 1 d . . . . .
H12G H 0.9102 0.3653 0.1136 0.124 Uiso 1 1 calc GR . . . .
H12H H 1.0024 0.4002 0.1316 0.124 Uiso 1 1 calc GR . . . .
H12I H 0.8954 0.4678 0.1133 0.124 Uiso 1 1 calc GR . . . .
C11S C 0.6653(8) 0.0726(9) 1.3502(7) 0.070(3) Uani 1 1 d . . . . .
H11S H 0.6344 0.0660 1.4039 0.084 Uiso 1 1 calc R . . . .
C10S C 0.6970(8) -0.0020(7) 1.3231(8) 0.066(3) Uani 1 1 d . . . . .
H10S H 0.6859 -0.0598 1.3574 0.079 Uiso 1 1 calc R . . . .
C240 C 0.3662(7) 0.1815(8) 0.4602(7) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.3581 0.1186 0.4804 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.3593 0.2071 0.3955 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.3162 0.2194 0.4839 0.098 Uiso 1 1 calc GR . . . .
C21S C 0.2608(11) 0.3352(11) 0.7056(9) 0.102(2) Uani 1 1 d . . . . .
H21S H 0.1974 0.3674 0.6780 0.123 Uiso 1 1 calc R . . . .
C19S C 0.3940(11) 0.3184(10) 0.8064(9) 0.096(2) Uani 1 1 d . . . . .
H19S H 0.4199 0.3373 0.8489 0.115 Uiso 1 1 calc R . . . .
C12S C 0.6793(9) 0.1575(9) 1.2976(10) 0.088(4) Uani 1 1 d . . . . .
H12S H 0.6566 0.2095 1.3148 0.105 Uiso 1 1 calc R . . . .
C8S C 0.7609(10) 0.0908(9) 1.1952(8) 0.086(4) Uani 1 1 d . . . . .
H8S H 0.7954 0.0967 1.1435 0.103 Uiso 1 1 calc R . . . .
C22S C 0.3134(12) 0.2590(11) 0.6866(10) 0.105(2) Uani 1 1 d . . . . .
H22S H 0.2852 0.2376 0.6472 0.126 Uiso 1 1 calc R . . . .
C1S C 0.7940(10) 0.3362(8) 0.7009(7) 0.087(4) Uani 1 1 d . . . . .
H1SA H 0.7747 0.2772 0.7245 0.105 Uiso 1 1 calc R . . . .
H1SB H 0.8528 0.3304 0.7370 0.105 Uiso 1 1 calc R . . . .
C7S C 0.7257(10) 0.1666(8) 1.2210(9) 0.087(4) Uani 1 1 d . . . . .
H7S H 0.7339 0.2251 1.1851 0.105 Uiso 1 1 calc R . . . .
C23S C 0.4063(15) 0.2152(11) 0.7253(13) 0.133(3) Uani 1 1 d . . . . .
H23S H 0.4423 0.1642 0.7113 0.160 Uiso 1 1 calc R . . . .
C3S C 0.7506(12) 0.5162(8) 0.5809(11) 0.107(5) Uani 1 1 d . . . . .
H3SA H 0.7639 0.5777 0.5546 0.129 Uiso 1 1 calc R . . . .
H3SB H 0.6897 0.5172 0.5508 0.129 Uiso 1 1 calc R . . . .
C30S C 0.7181(7) 0.6333(7) 0.9488(6) 0.105(2) Uani 1 1 d . . . . .
H30S H 0.7613 0.6130 1.0001 0.126 Uiso 1 1 calc R . . . .
C25S C 0.6288(7) 0.6998(7) 0.9405(5) 0.102(2) Uani 1 1 d G . . . .
H25S H 0.6121 0.7240 0.9864 0.123 Uiso 1 1 calc R . . . .
C26S C 0.5643(6) 0.7302(6) 0.8638(6) 0.099(2) Uani 1 1 d G . . . .
H26S H 0.5045 0.7747 0.8583 0.118 Uiso 1 1 calc R . . . .
C27S C 0.5892(7) 0.6941(7) 0.7954(5) 0.096(2) Uani 1 1 d G . . . .
H27S H 0.5460 0.7145 0.7440 0.115 Uiso 1 1 calc R . . . .
C28S C 0.6785(8) 0.6276(7) 0.8036(6) 0.126(3) Uani 1 1 d G . . . .
H28S H 0.6952 0.6035 0.7578 0.151 Uiso 1 1 calc R . . . .
C29S C 0.7430(6) 0.5972(6) 0.8803(7) 0.133(3) Uani 1 1 d G . . . .
H29S H 0.8028 0.5527 0.8858 0.160 Uiso 1 1 calc R . . . .
C24S C 0.4492(10) 0.2444(9) 0.7854(8) 0.098(4) Uani 1 1 d . . . . .
H24S H 0.5139 0.2146 0.8109 0.118 Uiso 1 1 calc R . . . .
C2S C 0.7167(12) 0.4072(9) 0.7113(9) 0.114(5) Uani 1 1 d . . . . .
H2SA H 0.7076 0.3941 0.7749 0.137 Uiso 1 1 calc R . . . .
H2SB H 0.6552 0.4077 0.6824 0.137 Uiso 1 1 calc R . . . .
C32S C 0.8844(8) 0.7356(5) 1.0743(7) 0.133(3) Uani 1 1 d . . . . .
H32S H 0.8786 0.6763 1.1104 0.160 Uiso 1 1 calc R . . . .
C33S C 0.8779(7) 0.8051(7) 1.1114(5) 0.105(2) Uani 1 1 d G . . . .
H33S H 0.8677 0.7923 1.1723 0.126 Uiso 1 1 calc R . . . .
C34S C 0.8865(7) 0.8938(6) 1.0576(6) 0.102(2) Uani 1 1 d DG . . . .
H34S H 0.8821 0.9403 1.0824 0.123 Uiso 1 1 calc R . . . .
C35S C 0.9017(7) 0.9129(5) 0.9666(5) 0.099(2) Uani 1 1 d DG . . . .
H35S H 0.9075 0.9722 0.9306 0.118 Uiso 1 1 calc R . . . .
C36S C 0.9082(7) 0.8434(7) 0.9295(5) 0.096(2) Uani 1 1 d DG . . . .
H36S H 0.9184 0.8562 0.8687 0.115 Uiso 1 1 calc R . . . .
C31S C 0.8996(7) 0.7547(6) 0.9834(7) 0.126(3) Uani 1 1 d G . . . .
H31S H 0.9040 0.7082 0.9586 0.151 Uiso 1 1 calc R . . . .
C14S C 0.8267(6) 0.2755(7) 0.9558(6) 0.102(2) Uani 1 1 d . . . . .
H14S H 0.8850 0.2949 0.9572 0.123 Uiso 1 1 calc R . . . .
C13S C 0.7374(8) 0.3263(5) 0.9743(6) 0.099(2) Uani 1 1 d G . . . .
H13S H 0.7359 0.3796 0.9881 0.118 Uiso 1 1 calc R . . . .
C18S C 0.6503(6) 0.2973(6) 0.9722(6) 0.096(2) Uani 1 1 d G . . . .
H18S H 0.5905 0.3313 0.9846 0.115 Uiso 1 1 calc R . . . .
C17S C 0.6526(7) 0.2175(7) 0.9516(7) 0.126(3) Uani 1 1 d G . . . .
H17S H 0.5943 0.1982 0.9501 0.151 Uiso 1 1 calc R . . . .
C16S C 0.7419(8) 0.1667(6) 0.9330(7) 0.133(3) Uani 1 1 d G . . . .
H16S H 0.7435 0.1134 0.9192 0.160 Uiso 1 1 calc R . . . .
C15S C 0.8290(6) 0.1957(6) 0.9351(6) 0.105(2) Uani 1 1 d G . . . .
H15S H 0.8888 0.1617 0.9227 0.126 Uiso 1 1 calc R . . . .
C38S C 0.5736(14) 0.9429(10) 0.9742(12) 0.111(6) Uani 1 1 d D . . . .
H38S H 0.6247 0.9034 0.9567 0.133 Uiso 1 1 calc R . . . .
C39S C 0.5928(12) 0.9764(14) 1.0396(11) 0.124(6) Uani 1 1 d D . . . .
H39S H 0.6571 0.9598 1.0663 0.149 Uiso 1 1 calc R . . . .
C37S C 0.4799(16) 0.9676(14) 0.9348(12) 0.129(6) Uani 1 1 d D . . . .
H37S H 0.4666 0.9453 0.8900 0.154 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 I2 3.0108(7) . ?
U1 I1 3.0367(7) . ?
U1 O2 2.088(5) . ?
U1 O1 2.087(5) . ?
U1 O1S 2.442(5) . ?
U1 O3S 2.457(4) . ?
O2 C21 1.342(9) . ?
O1 C11 1.332(9) . ?
O1S C4S 1.470(11) . ?
O1S C1S 1.434(11) . ?
O3S C6S 1.453(9) . ?
O3S C5S 1.448(9) . ?
C1 H1 0.9800 . ?
C1 C26 1.512(9) . ?
C1 C16 1.512(9) . ?
C1 C2 1.531(9) . ?
C26 C21 1.440(10) . ?
C26 C25 1.394(10) . ?
C16 C15 1.386(10) . ?
C16 C11 1.439(10) . ?
C2 C3 1.386(10) . ?
C2 C4 1.385(9) 2_666 ?
C15 H15 0.9300 . ?
C15 C14 1.392(10) . ?
C14 C13 1.388(11) . ?
C14 C140 1.508(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.399(11) . ?
C23 C24 1.382(12) . ?
C22 C21 1.414(9) . ?
C22 C220 1.529(12) . ?
C12 C13 1.382(12) . ?
C12 C120 1.555(11) . ?
C12 C11 1.423(10) . ?
C13 H13 0.9300 . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C6S C5S 1.493(11) 2_756 ?
C120 C121 1.543(12) . ?
C120 C122 1.515(14) . ?
C120 C123 1.558(13) . ?
C24 C25 1.376(10) . ?
C24 C240 1.520(11) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.396(9) . ?
C4 C2 1.385(9) 2_666 ?
C4 H4 0.9300 . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C222 C220 1.525(12) . ?
C5S C6S 1.493(11) 2_756 ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C221 H22D 0.9600 . ?
C221 H22E 0.9600 . ?
C221 H22F 0.9600 . ?
C221 C220 1.534(11) . ?
O2S C3S 1.400(15) . ?
O2S C2S 1.431(15) . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C220 C223 1.545(11) . ?
C20S H20S 0.9300 . ?
C20S C21S 1.373(17) . ?
C20S C19S 1.337(18) . ?
C9S H9S 0.9300 . ?
C9S C10S 1.356(14) . ?
C9S C8S 1.352(15) . ?
C223 H22G 0.9600 . ?
C223 H22H 0.9600 . ?
C223 H22I 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C3S 1.461(15) . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C11S H11S 0.9300 . ?
C11S C10S 1.357(14) . ?
C11S C12S 1.362(16) . ?
C10S H10S 0.9300 . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C21S H21S 0.9300 . ?
C21S C22S 1.369(18) . ?
C19S H19S 0.9300 . ?
C19S C24S 1.369(16) . ?
C12S H12S 0.9300 . ?
C12S C7S 1.343(17) . ?
C8S H8S 0.9300 . ?
C8S C7S 1.366(16) . ?
C22S H22S 0.9300 . ?
C22S C23S 1.35(2) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S C2S 1.402(15) . ?
C7S H7S 0.9300 . ?
C23S H23S 0.9300 . ?
C23S C24S 1.39(2) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C30S H30S 0.9300 . ?
C30S C25S 1.3900 . ?
C30S C29S 1.3900 . ?
C25S H25S 0.9300 . ?
C25S C26S 1.3900 . ?
C26S H26S 0.9300 . ?
C26S C27S 1.3900 . ?
C27S H27S 0.9300 . ?
C27S C28S 1.3900 . ?
C28S H28S 0.9300 . ?
C28S C29S 1.3900 . ?
C29S H29S 0.9300 . ?
C24S H24S 0.9300 . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C32S H32S 0.9300 . ?
C32S C33S 1.3900 . ?
C32S C31S 1.3900 . ?
C33S H33S 0.9300 . ?
C33S C34S 1.3900 . ?
C34S H34S 0.9300 . ?
C34S C35S 1.3900 . ?
C35S H35S 0.9300 . ?
C35S C36S 1.3900 . ?
C36S H36S 0.9300 . ?
C36S C31S 1.3900 . ?
C31S H31S 0.9300 . ?
C14S H14S 0.9300 . ?
C14S C13S 1.3900 . ?
C14S C15S 1.3900 . ?
C13S H13S 0.9300 . ?
C13S C18S 1.3900 . ?
C18S H18S 0.9300 . ?
C18S C17S 1.3900 . ?
C17S H17S 0.9300 . ?
C17S C16S 1.3900 . ?
C16S H16S 0.9300 . ?
C16S C15S 1.3900 . ?
C15S H15S 0.9300 . ?
C38S H38S 0.9300 . ?
C38S C39S 1.365(14) . ?
C38S C37S 1.358(15) . ?
C39S H39S 0.9300 . ?
C39S C37S 1.33(2) 2_677 ?
C37S C39S 1.33(2) 2_677 ?
C37S H37S 0.9300 . ?

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
I2 U1 I1 88.06(2) . . ?
O2 U1 I2 89.64(14) . . ?
O2 U1 I1 176.88(14) . . ?
O2 U1 O1S 91.67(18) . . ?
O2 U1 O3S 90.97(17) . . ?
O1 U1 I2 175.02(13) . . ?
O1 U1 I1 89.91(14) . . ?
O1 U1 O2 92.6(2) . . ?
O1 U1 O1S 91.51(19) . . ?
O1 U1 O3S 90.89(18) . . ?
O1S U1 I2 92.90(14) . . ?
O1S U1 I1 86.34(14) . . ?
O1S U1 O3S 176.34(18) . . ?
O3S U1 I2 84.60(13) . . ?
O3S U1 I1 90.91(12) . . ?
C21 O2 U1 155.8(5) . . ?
C11 O1 U1 157.0(5) . . ?
C4S O1S U1 123.9(5) . . ?
C1S O1S U1 122.7(5) . . ?
C1S O1S C4S 110.4(7) . . ?
C6S O3S U1 125.8(4) . . ?
C5S O3S U1 123.1(4) . . ?
C5S O3S C6S 109.6(5) . . ?
C26 C1 H1 105.5 . . ?
C26 C1 C16 113.8(5) . . ?
C26 C1 C2 110.4(5) . . ?
C16 C1 H1 105.5 . . ?
C16 C1 C2 115.2(6) . . ?
C2 C1 H1 105.5 . . ?
C21 C26 C1 120.2(6) . . ?
C25 C26 C1 120.3(6) . . ?
C25 C26 C21 119.4(6) . . ?
C15 C16 C1 121.3(6) . . ?
C15 C16 C11 120.3(7) . . ?
C11 C16 C1 118.3(6) . . ?
C3 C2 C1 122.2(6) . . ?
C4 C2 C1 119.7(6) 2_666 . ?
C4 C2 C3 117.5(6) 2_666 . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.5(7) . . ?
C14 C15 H15 119.3 . . ?
C15 C14 C140 121.3(8) . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 C140 121.0(7) . . ?
C22 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C24 C23 C22 124.1(7) . . ?
C23 C22 C21 117.1(8) . . ?
C23 C22 C220 121.8(7) . . ?
C21 C22 C220 121.0(7) . . ?
C13 C12 C120 121.0(7) . . ?
C13 C12 C11 118.7(7) . . ?
C11 C12 C120 120.3(8) . . ?
C14 C13 H13 118.1 . . ?
C12 C13 C14 123.8(7) . . ?
C12 C13 H13 118.1 . . ?
O3S C6S H6SA 109.7 . . ?
O3S C6S H6SB 109.7 . . ?
O3S C6S C5S 109.9(7) . 2_756 ?
H6SA C6S H6SB 108.2 . . ?
C5S C6S H6SA 109.7 2_756 . ?
C5S C6S H6SB 109.7 2_756 . ?
C12 C120 C123 110.5(8) . . ?
C121 C120 C12 111.2(7) . . ?
C121 C120 C123 106.7(7) . . ?
C122 C120 C12 109.3(7) . . ?
C122 C120 C121 110.3(8) . . ?
C122 C120 C123 108.6(8) . . ?
C23 C24 C240 120.9(8) . . ?
C25 C24 C23 118.2(7) . . ?
C25 C24 C240 120.8(8) . . ?
O2 C21 C26 117.2(6) . . ?
O2 C21 C22 123.6(7) . . ?
C22 C21 C26 119.2(7) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.5(8) . . ?
C24 C25 H25 119.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C4 C3 121.9(7) 2_666 . ?
C2 C4 H4 119.0 2_666 . ?
C3 C4 H4 119.0 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
O1 C11 C16 118.7(6) . . ?
O1 C11 C12 123.4(7) . . ?
C12 C11 C16 117.9(7) . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C220 C222 H22A 109.5 . . ?
C220 C222 H22B 109.5 . . ?
C220 C222 H22C 109.5 . . ?
O3S C5S C6S 110.2(7) . 2_756 ?
O3S C5S H5SA 109.6 . . ?
O3S C5S H5SB 109.6 . . ?
C6S C5S H5SA 109.6 2_756 . ?
C6S C5S H5SB 109.6 2_756 . ?
H5SA C5S H5SB 108.1 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C220 C221 H22D 109.5 . . ?
C220 C221 H22E 109.5 . . ?
C220 C221 H22F 109.5 . . ?
C3S O2S C2S 109.2(9) . . ?
C14 C140 H14A 109.5 . . ?
C14 C140 H14B 109.5 . . ?
C14 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C22 C220 C221 110.8(7) . . ?
C22 C220 C223 111.5(7) . . ?
C222 C220 C22 109.0(6) . . ?
C222 C220 C221 110.9(8) . . ?
C222 C220 C223 106.7(7) . . ?
C221 C220 C223 108.0(6) . . ?
C21S C20S H20S 119.3 . . ?
C19S C20S H20S 119.3 . . ?
C19S C20S C21S 121.4(14) . . ?
C10S C9S H9S 119.8 . . ?
C8S C9S H9S 119.8 . . ?
C8S C9S C10S 120.5(10) . . ?
C220 C223 H22G 109.5 . . ?
C220 C223 H22H 109.5 . . ?
C220 C223 H22I 109.5 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
O1S C4S H4SA 109.3 . . ?
O1S C4S H4SB 109.3 . . ?
H4SA C4S H4SB 108.0 . . ?
C3S C4S O1S 111.6(9) . . ?
C3S C4S H4SA 109.3 . . ?
C3S C4S H4SB 109.3 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C10S C11S H11S 120.6 . . ?
C10S C11S C12S 118.9(10) . . ?
C12S C11S H11S 120.6 . . ?
C9S C10S C11S 120.5(10) . . ?
C9S C10S H10S 119.7 . . ?
C11S C10S H10S 119.7 . . ?
C24 C240 H24A 109.5 . . ?
C24 C240 H24B 109.5 . . ?
C24 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C20S C21S H21S 120.5 . . ?
C22S C21S C20S 119.1(15) . . ?
C22S C21S H21S 120.5 . . ?
C20S C19S H19S 119.9 . . ?
C20S C19S C24S 120.3(13) . . ?
C24S C19S H19S 119.9 . . ?
C11S C12S H12S 119.7 . . ?
C7S C12S C11S 120.5(10) . . ?
C7S C12S H12S 119.7 . . ?
C9S C8S H8S 120.6 . . ?
C9S C8S C7S 118.9(11) . . ?
C7S C8S H8S 120.6 . . ?
C21S C22S H22S 120.3 . . ?
C23S C22S C21S 119.5(16) . . ?
C23S C22S H22S 120.3 . . ?
O1S C1S H1SA 108.5 . . ?
O1S C1S H1SB 108.5 . . ?
H1SA C1S H1SB 107.5 . . ?
C2S C1S O1S 114.9(10) . . ?
C2S C1S H1SA 108.5 . . ?
C2S C1S H1SB 108.5 . . ?
C12S C7S C8S 120.7(11) . . ?
C12S C7S H7S 119.7 . . ?
C8S C7S H7S 119.7 . . ?
C22S C23S H23S 119.3 . . ?
C22S C23S C24S 121.4(15) . . ?
C24S C23S H23S 119.3 . . ?
O2S C3S C4S 111.7(12) . . ?
O2S C3S H3SA 109.3 . . ?
O2S C3S H3SB 109.3 . . ?
C4S C3S H3SA 109.3 . . ?
C4S C3S H3SB 109.3 . . ?
H3SA C3S H3SB 107.9 . . ?
C25S C30S H30S 120.0 . . ?
C25S C30S C29S 120.0 . . ?
C29S C30S H30S 120.0 . . ?
C30S C25S H25S 120.0 . . ?
C30S C25S C26S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C27S C26S C25S 120.0 . . ?
C27S C26S H26S 120.0 . . ?
C26S C27S H27S 120.0 . . ?
C26S C27S C28S 120.0 . . ?
C28S C27S H27S 120.0 . . ?
C27S C28S H28S 120.0 . . ?
C29S C28S C27S 120.0 . . ?
C29S C28S H28S 120.0 . . ?
C30S C29S H29S 120.0 . . ?
C28S C29S C30S 120.0 . . ?
C28S C29S H29S 120.0 . . ?
C19S C24S C23S 118.3(14) . . ?
C19S C24S H24S 120.9 . . ?
C23S C24S H24S 120.9 . . ?
O2S C2S H2SA 109.3 . . ?
O2S C2S H2SB 109.3 . . ?
C1S C2S O2S 111.7(12) . . ?
C1S C2S H2SA 109.3 . . ?
C1S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 108.0 . . ?
C33S C32S H32S 120.0 . . ?
C33S C32S C31S 120.0 . . ?
C31S C32S H32S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C34S C33S C32S 120.0 . . ?
C34S C33S H33S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C35S C36S H36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C31S C36S H36S 120.0 . . ?
C32S C31S H31S 120.0 . . ?
C36S C31S C32S 120.0 . . ?
C36S C31S H31S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C18S C13S C14S 120.0 . . ?
C18S C13S H13S 120.0 . . ?
C13S C18S H18S 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S H18S 120.0 . . ?
C18S C17S H17S 120.0 . . ?
C18S C17S C16S 120.0 . . ?
C16S C17S H17S 120.0 . . ?
C17S C16S H16S 120.0 . . ?
C15S C16S C17S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C39S C38S H38S 120.1 . . ?
C37S C38S H38S 120.1 . . ?
C37S C38S C39S 119.8(14) . . ?
C38S C39S H39S 119.8 . . ?
C37S C39S C38S 120.3(14) 2_677 . ?
C37S C39S H39S 119.8 2_677 . ?
C38S C37S H37S 120.1 . . ?
C39S C37S C38S 119.8(15) 2_677 . ?
C39S C37S H37S 120.1 2_677 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C21 C26 -26.0(13) . . . . ?
U1 O2 C21 C22 156.0(8) . . . . ?
U1 O1 C11 C16 24.7(15) . . . . ?
U1 O1 C11 C12 -154.4(8) . . . . ?
U1 O1S C4S C3S 151.5(9) . . . . ?
U1 O1S C1S C2S -150.2(10) . . . . ?
U1 O3S C6S C5S -134.8(5) . . . 2_756 ?
U1 O3S C5S C6S 134.2(6) . . . 2_756 ?
O1S C4S C3S O2S 55.3(15) . . . . ?
O1S C1S C2S O2S -54.8(17) . . . . ?
C1 C26 C21 O2 -9.2(8) . . . . ?
C1 C26 C21 C22 168.9(6) . . . . ?
C1 C26 C25 C24 -173.6(6) . . . . ?
C1 C16 C15 C14 -178.6(6) . . . . ?
C1 C16 C11 O1 3.5(9) . . . . ?
C1 C16 C11 C12 -177.4(6) . . . . ?
C1 C2 C3 C4 -172.3(7) . . . . ?
C26 C1 C16 C15 78.2(8) . . . . ?
C26 C1 C16 C11 -100.9(7) . . . . ?
C26 C1 C2 C3 -154.3(7) . . . . ?
C26 C1 C2 C4 34.7(9) . . . 2_666 ?
C16 C1 C26 C21 107.7(7) . . . . ?
C16 C1 C26 C25 -76.3(8) . . . . ?
C16 C1 C2 C3 -23.6(10) . . . . ?
C16 C1 C2 C4 165.4(6) . . . 2_666 ?
C16 C15 C14 C13 -3.0(10) . . . . ?
C16 C15 C14 C140 178.7(7) . . . . ?
C2 C1 C26 C21 -120.8(6) . . . . ?
C2 C1 C26 C25 55.1(8) . . . . ?
C2 C1 C16 C15 -50.8(9) . . . . ?
C2 C1 C16 C11 130.0(6) . . . . ?
C2 C3 C4 C2 1.1(13) . . . 2_666 ?
C15 C16 C11 O1 -175.7(6) . . . . ?
C15 C16 C11 C12 3.4(10) . . . . ?
C15 C14 C13 C12 1.4(11) . . . . ?
C23 C22 C21 O2 -174.6(6) . . . . ?
C23 C22 C21 C26 7.5(9) . . . . ?
C23 C22 C220 C222 -119.7(8) . . . . ?
C23 C22 C220 C221 118.1(8) . . . . ?
C23 C22 C220 C223 -2.2(10) . . . . ?
C23 C24 C25 C26 1.8(10) . . . . ?
C22 C23 C24 C25 -1.2(11) . . . . ?
C22 C23 C24 C240 -178.6(7) . . . . ?
C13 C12 C120 C121 -120.5(8) . . . . ?
C13 C12 C120 C122 117.4(9) . . . . ?
C13 C12 C120 C123 -2.1(11) . . . . ?
C13 C12 C11 O1 174.2(7) . . . . ?
C13 C12 C11 C16 -4.8(10) . . . . ?
C6S O3S C5S C6S -59.0(10) . . . 2_756 ?
C120 C12 C13 C14 -174.4(7) . . . . ?
C120 C12 C11 O1 -8.8(11) . . . . ?
C120 C12 C11 C16 172.1(6) . . . . ?
C24 C23 C22 C21 -3.4(10) . . . . ?
C24 C23 C22 C220 172.6(7) . . . . ?
C21 C26 C25 C24 2.4(10) . . . . ?
C21 C22 C220 C222 56.2(9) . . . . ?
C21 C22 C220 C221 -66.0(9) . . . . ?
C21 C22 C220 C223 173.7(6) . . . . ?
C25 C26 C21 O2 174.8(6) . . . . ?
C25 C26 C21 C22 -7.1(9) . . . . ?
C4 C2 C3 C4 -1.1(12) 2_666 . . . ?
C11 C16 C15 C14 0.5(10) . . . . ?
C11 C12 C13 C14 2.5(12) . . . . ?
C11 C12 C120 C121 62.6(10) . . . . ?
C11 C12 C120 C122 -59.5(10) . . . . ?
C11 C12 C120 C123 -179.0(8) . . . . ?
C5S O3S C6S C5S 58.8(10) . . . 2_756 ?
C140 C14 C13 C12 179.8(7) . . . . ?
C220 C22 C21 O2 9.4(10) . . . . ?
C220 C22 C21 C26 -168.6(6) . . . . ?
C20S C21S C22S C23S -2(2) . . . . ?
C20S C19S C24S C23S -3(2) . . . . ?
C9S C8S C7S C12S 3(2) . . . . ?
C4S O1S C1S C2S 48.6(15) . . . . ?
C11S C12S C7S C8S -1(2) . . . . ?
C10S C9S C8S C7S -2(2) . . . . ?
C10S C11S C12S C7S -1.4(18) . . . . ?
C240 C24 C25 C26 179.1(7) . . . . ?
C21S C20S C19S C24S 2(2) . . . . ?
C21S C22S C23S C24S 1(2) . . . . ?
C19S C20S C21S C22S 0(2) . . . . ?
C12S C11S C10S C9S 2.1(17) . . . . ?
C8S C9S C10S C11S -0.4(18) . . . . ?
C22S C23S C24S C19S 1(2) . . . . ?
C1S O1S C4S C3S -47.6(14) . . . . ?
C3S O2S C2S C1S 58.9(16) . . . . ?
C30S C25S C26S C27S 0.0 . . . . ?
C25S C30S C29S C28S 0.0 . . . . ?
C25S C26S C27S C28S 0.0 . . . . ?
C26S C27S C28S C29S 0.0 . . . . ?
C27S C28S C29S C30S 0.0 . . . . ?
C29S C30S C25S C26S 0.0 . . . . ?
C2S O2S C3S C4S -59.7(15) . . . . ?
C32S C33S C34S C35S 0.0 . . . . ?
C33S C32S C31S C36S 0.0 . . . . ?
C33S C34S C35S C36S 0.0 . . . . ?
C34S C35S C36S C31S 0.0 . . . . ?
C35S C36S C31S C32S 0.0 . . . . ?
C31S C32S C33S C34S 0.0 . . . . ?
C14S C13S C18S C17S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C13S C18S C17S C16S 0.0 . . . . ?
C18S C17S C16S C15S 0.0 . . . . ?
C17S C16S C15S C14S 0.0 . . . . ?
C15S C14S C13S C18S 0.0 . . . . ?
C39S C38S C37S C39S 0(3) . . . 2_677 ?
C37S C38S C39S C37S 0(3) . . . 2_677 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 21 0.1591 -0.0000 1.0000 21.0000 -0.9193 -0.1839 -0.3122
0 -1 -21 0.1591 0.0000 -1.0000 -21.0000 0.9193 0.1839 0.3122
-7 -21 0 0.1919 -7.0000 -21.0000 -0.0000 0.0292 -0.0124 -1.0180
7 21 0 0.1919 7.0000 21.0000 0.0000 -0.0292 0.0124 1.0180
-19 1 2 0.0644 -19.0000 1.0000 2.0000 -0.1797 0.9919 -0.1127
19 -1 -2 0.0644 19.0000 -1.0000 -2.0000 0.1797 -0.9919 0.1127
-14 -17 1 0.1431 -14.0000 -17.0000 1.0000 -0.0592 0.4159 -0.8960
14 17 -1 0.1431 14.0000 17.0000 -1.0000 0.0592 -0.4159 0.8960

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15180_tri
_database_code_depnum_ccdc_archive 'CCDC 1478889'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H67 I2 O4 U, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H83 I2 O6 U'
_chemical_formula_weight         1488.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H120 O4 U2 I2'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4316(3)
_cell_length_b                   15.1187(3)
_cell_length_c                   16.3119(3)
_cell_angle_alpha                90.4479(17)
_cell_angle_beta                 92.5407(16)
_cell_angle_gamma                118.010(2)
_cell_volume                     3137.41(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19342
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.1100
_cell_measurement_theta_min      3.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense green'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.3262
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.0853
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   19.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  179.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega  -88.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  179.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518 -157.0000  -29.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   -4.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   38.0000 -180.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0154670000
_diffrn_orient_matrix_UB_12      0.0028351000
_diffrn_orient_matrix_UB_13      0.0422304000
_diffrn_orient_matrix_UB_21      0.0530251000
_diffrn_orient_matrix_UB_22      0.0315730000
_diffrn_orient_matrix_UB_23      -0.0090238000
_diffrn_orient_matrix_UB_31      -0.0075789000
_diffrn_orient_matrix_UB_32      0.0426841000
_diffrn_orient_matrix_UB_33      0.0056310000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12061
_reflns_number_total             14372
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.548
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         14372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+14.1643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2S) = Uanis(C8S) = Uanis(C7S) = Uanis(C6S) = Uanis(C5S)
Uanis(C15S) = Uanis(C16S) = Uanis(O4S) = Uanis(C13S) = Uanis(C14S)
Uanis(C12S) = Uanis(C11S) = Uanis(C10S) = Uanis(C9S) = Uanis(O3S)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C8S(H8SA,H8SB), C7S(H7SA,H7SB), C6S(H6SA,H6SB), C5S(H5SA,H5SB), C4S(H4SA,
 H4SB), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C12S(H12G,H12H),
 C11S(H11A,H11B), C10S(H10A,H10B), C9S(H9SA,H9SB), C15S(H15A,H15B), C16S(H16A,
 H16B), C13S(H13A,H13B), C14S(H14G,H14H)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C25(H25), C13(H13), C3(H3), C144(H144), C4(H4),
 C226(H226), C145(H145), C143(H143), C146(H146), C142(H142), C242(H242),
 C222(H222), C225(H225), C224(H224), C246(H246), C245(H245), C122(H122),
 C243(H243), C126(H126), C244(H244), C223(H223), C125(H125), C124(H124),
 C123(H123)
3.d Fitted pentagon refined as free rotating group:
 O2S(C8S,C7S,C6S,C5S), C12S(C11S,C10S,C9S,O3S), C15S(C16S,O4S,C13S,C14S)
3.e Idealised Me refined as rotating group:
 C127(H12A,H12B,H12C), C248(H24A,H24B,H24C), C228(H22A,H22B,H22C), C227(H22D,
 H22E,H22F), C128(H12D,H12E,H12F), C147(H14A,H14B,H14C), C148(H14D,H14E,H14F),
 C247(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.89839(2) 0.57192(2) 0.19874(2) 0.02511(7) Uani 1 1 d . . . . .
I1 I 1.00104(3) 0.43598(3) 0.21666(3) 0.04898(13) Uani 1 1 d . . . . .
I2 I 1.11354(4) 0.72535(4) 0.14540(4) 0.06065(16) Uani 1 1 d . . . A 1
O1 O 0.7477(3) 0.4596(3) 0.2254(2) 0.0246(8) Uani 1 1 d . . . . .
O2 O 0.8488(3) 0.6825(3) 0.2033(2) 0.0257(8) Uani 1 1 d . . . . .
O1S O 0.9377(3) 0.5997(3) 0.3449(2) 0.0335(9) Uani 1 1 d . . . . .
C16 C 0.5921(4) 0.4788(4) 0.2175(3) 0.0202(10) Uani 1 1 d . . . . .
C1 C 0.6368(4) 0.5569(4) 0.1520(3) 0.0201(10) Uani 1 1 d . . . . .
H1 H 0.6996 0.5543 0.1346 0.024 Uiso 1 1 calc R . . . .
C15 C 0.4907(4) 0.4492(4) 0.2433(3) 0.0233(10) Uani 1 1 d . . . . .
H15 H 0.4559 0.4845 0.2252 0.028 Uiso 1 1 calc R . . . .
O2S O 0.8491(5) 0.5262(5) 0.0569(3) 0.0961(16) Uani 1 1 d . . . . .
C8S C 0.7870(6) 0.4230(5) 0.0349(4) 0.0961(16) Uani 1 1 d G . . . .
H8SA H 0.7361 0.3898 0.0759 0.115 Uiso 1 1 calc R . . . .
H8SB H 0.8313 0.3909 0.0316 0.115 Uiso 1 1 calc R . . . .
C7S C 0.7346(6) 0.4158(5) -0.0426(4) 0.0961(16) Uani 1 1 d G . . . .
H7SA H 0.7543 0.3803 -0.0822 0.115 Uiso 1 1 calc R . . . .
H7SB H 0.6591 0.3793 -0.0380 0.115 Uiso 1 1 calc R . . . .
C6S C 0.7644(7) 0.5146(6) -0.0685(3) 0.0961(16) Uani 1 1 d G . . . .
H6SA H 0.7029 0.5245 -0.0760 0.115 Uiso 1 1 calc R . . . .
H6SB H 0.7981 0.5255 -0.1203 0.115 Uiso 1 1 calc R . . . .
C5S C 0.8352(6) 0.5828(5) -0.0070(4) 0.0961(16) Uani 1 1 d G . . . .
H5SA H 0.9021 0.6258 -0.0299 0.115 Uiso 1 1 calc R . . . .
H5SB H 0.8069 0.6247 0.0143 0.115 Uiso 1 1 calc R . . . .
C24 C 0.6381(4) 0.7976(4) 0.2270(3) 0.0261(11) Uani 1 1 d . . . . .
C26 C 0.6753(4) 0.6633(4) 0.1860(3) 0.0213(10) Uani 1 1 d . . . . .
C23 C 0.7443(4) 0.8562(4) 0.2475(3) 0.0279(11) Uani 1 1 d . . . . .
H23 H 0.7670 0.9213 0.2675 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6053(4) 0.7011(4) 0.1962(3) 0.0229(10) Uani 1 1 d . . . . .
H25 H 0.5344 0.6605 0.1819 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4952(4) 0.3186(4) 0.3187(3) 0.0275(11) Uani 1 1 d . . . . .
H13 H 0.4627 0.2653 0.3534 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4405(4) 0.3709(4) 0.2936(3) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.5620(4) 0.5279(4) 0.0754(3) 0.0201(10) Uani 1 1 d . . . . .
C11 C 0.6464(4) 0.4272(4) 0.2472(3) 0.0231(10) Uani 1 1 d . . . . .
C22 C 0.8191(4) 0.8231(4) 0.2399(3) 0.0254(11) Uani 1 1 d . . . . .
C3 C 0.4971(4) 0.4287(4) 0.0524(3) 0.0247(11) Uani 1 1 d . . . . .
H3 H 0.4941 0.3791 0.0872 0.030 Uiso 1 1 calc R . . . .
C144 C 0.3163(6) 0.3224(6) 0.5807(4) 0.0486(18) Uani 1 1 d . . . . .
H144 H 0.3158 0.3215 0.6377 0.058 Uiso 1 1 calc R . . . .
C127 C 0.7457(5) 0.3202(5) 0.3613(4) 0.0392(14) Uani 1 1 d . . . . .
H12A H 0.7980 0.3736 0.3317 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.7690 0.2716 0.3737 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.7348 0.3468 0.4115 0.059 Uiso 1 1 calc GR . . . .
C141 C 0.3196(4) 0.3252(4) 0.4085(4) 0.0275(11) Uani 1 1 d . . . . .
C12 C 0.5952(4) 0.3423(4) 0.2945(3) 0.0259(11) Uani 1 1 d . . . . .
C4 C 0.4361(4) 0.4005(4) -0.0209(3) 0.0243(11) Uani 1 1 d . . . . .
H4 H 0.3933 0.3328 -0.0339 0.029 Uiso 1 1 calc R . . . .
C226 C 0.9538(5) 1.0682(5) 0.2346(5) 0.0437(16) Uani 1 1 d . . . . .
H226 H 0.9479 1.0524 0.1788 0.052 Uiso 1 1 calc R . . . .
C240 C 0.5573(5) 0.8366(4) 0.2342(4) 0.0329(13) Uani 1 1 d . . . . .
C120 C 0.6419(5) 0.2699(4) 0.3086(4) 0.0306(12) Uani 1 1 d . . . . .
C221 C 0.9516(5) 0.9992(4) 0.2913(4) 0.0359(14) Uani 1 1 d . . . . .
C140 C 0.3255(4) 0.3299(5) 0.3160(3) 0.0304(12) Uani 1 1 d . . . . .
C21 C 0.7826(4) 0.7237(4) 0.2090(3) 0.0227(10) Uani 1 1 d . . . . .
C145 C 0.2669(6) 0.2355(6) 0.5351(5) 0.0481(17) Uani 1 1 d . . . . .
H145 H 0.2324 0.1750 0.5614 0.058 Uiso 1 1 calc R . . . .
C248 C 0.5168(6) 0.8436(6) 0.1478(5) 0.0502(18) Uani 1 1 d . . . . .
H24A H 0.5741 0.8906 0.1176 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.4647 0.8657 0.1510 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.4862 0.7789 0.1204 0.075 Uiso 1 1 calc GR . . . .
C228 C 1.0007(6) 0.9092(5) 0.1853(5) 0.0502(18) Uani 1 1 d . . . . .
H22A H 0.9938 0.8456 0.1676 0.075 Uiso 1 1 calc GR . . . .
H22B H 1.0735 0.9549 0.1984 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.9745 0.9356 0.1420 0.075 Uiso 1 1 calc GR . . . .
C227 C 0.9797(5) 0.8517(5) 0.3293(5) 0.0465(17) Uani 1 1 d . . . . .
H22D H 0.9332 0.8308 0.3737 0.070 Uiso 1 1 calc GR . . . .
H22E H 1.0483 0.9017 0.3493 0.070 Uiso 1 1 calc GR . . . .
H22F H 0.9843 0.7950 0.3069 0.070 Uiso 1 1 calc GR . . . .
C128 C 0.5676(6) 0.1763(5) 0.3535(5) 0.0444(16) Uani 1 1 d . . . . .
H12D H 0.5981 0.1321 0.3591 0.067 Uiso 1 1 calc GR . . . .
H12E H 0.5014 0.1425 0.3227 0.067 Uiso 1 1 calc GR . . . .
H12F H 0.5568 0.1957 0.4070 0.067 Uiso 1 1 calc GR . . . .
C4S C 0.8594(6) 0.5964(5) 0.3991(4) 0.0433(15) Uani 1 1 d . . . . .
H4SA H 0.7950 0.5335 0.3913 0.052 Uiso 1 1 calc R . . . .
H4SB H 0.8436 0.6511 0.3888 0.052 Uiso 1 1 calc R . . . .
C220 C 0.9371(5) 0.8958(4) 0.2619(4) 0.0339(13) Uani 1 1 d . . . . .
C143 C 0.3673(5) 0.4120(6) 0.5415(4) 0.0448(16) Uani 1 1 d . . . . .
H143 H 0.4006 0.4720 0.5721 0.054 Uiso 1 1 calc R . . . .
C147 C 0.2785(5) 0.3969(6) 0.2849(4) 0.0486(18) Uani 1 1 d . . . . .
H14A H 0.3184 0.4630 0.3092 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.2068 0.3692 0.2998 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.2810 0.4003 0.2262 0.073 Uiso 1 1 calc GR . . . .
C121 C 0.6525(5) 0.2311(4) 0.2230(4) 0.0357(13) Uani 1 1 d . . . . .
C146 C 0.2669(5) 0.2353(5) 0.4494(4) 0.0374(14) Uani 1 1 d . . . . .
H146 H 0.2317 0.1750 0.4193 0.045 Uiso 1 1 calc R . . . .
C142 C 0.3689(5) 0.4129(5) 0.4569(4) 0.0367(14) Uani 1 1 d . . . . .
H142 H 0.4040 0.4739 0.4315 0.044 Uiso 1 1 calc R . . . .
C242 C 0.4960(5) 0.7510(5) 0.3677(4) 0.0426(15) Uani 1 1 d . . . . .
H242 H 0.5659 0.7851 0.3872 0.051 Uiso 1 1 calc R . . . .
C241 C 0.4703(5) 0.7656(4) 0.2881(4) 0.0319(13) Uani 1 1 d . . . . .
C1S C 1.0343(6) 0.6229(7) 0.3925(5) 0.059(2) Uani 1 1 d . . . . .
H1SA H 1.0944 0.6747 0.3667 0.071 Uiso 1 1 calc R . . . .
H1SB H 1.0439 0.5637 0.3970 0.071 Uiso 1 1 calc R . . . .
C222 C 0.9615(6) 1.0258(5) 0.3726(5) 0.0506(18) Uani 1 1 d . . . . .
H222 H 0.9620 0.9816 0.4117 0.061 Uiso 1 1 calc R . . . .
C225 C 0.9646(6) 1.1601(5) 0.2602(5) 0.0507(18) Uani 1 1 d . . . . .
H225 H 0.9666 1.2057 0.2214 0.061 Uiso 1 1 calc R . . . .
C224 C 0.9724(6) 1.1846(5) 0.3417(6) 0.055(2) Uani 1 1 d . . . . .
H224 H 0.9785 1.2462 0.3583 0.066 Uiso 1 1 calc R . . . .
C246 C 0.3651(5) 0.7138(6) 0.2616(5) 0.0491(18) Uani 1 1 d . . . . .
H246 H 0.3445 0.7224 0.2087 0.059 Uiso 1 1 calc R . . . .
C245 C 0.2905(6) 0.6495(7) 0.3130(7) 0.068(3) Uani 1 1 d . . . . .
H245 H 0.2207 0.6140 0.2937 0.082 Uiso 1 1 calc R . . . .
C122 C 0.7362(6) 0.2147(5) 0.2063(5) 0.0461(16) Uani 1 1 d . . . . .
H122 H 0.7897 0.2290 0.2463 0.055 Uiso 1 1 calc R . . . .
C243 C 0.4212(7) 0.6872(7) 0.4196(5) 0.060(2) Uani 1 1 d . . . . .
H243 H 0.4406 0.6783 0.4727 0.072 Uiso 1 1 calc R . . . .
C148 C 0.2612(6) 0.2261(6) 0.2734(5) 0.0515(19) Uani 1 1 d . . . . .
H14D H 0.2620 0.2330 0.2150 0.077 Uiso 1 1 calc GR . . . .
H14E H 0.1900 0.1969 0.2898 0.077 Uiso 1 1 calc GR . . . .
H14F H 0.2914 0.1836 0.2889 0.077 Uiso 1 1 calc GR . . . .
C126 C 0.5729(7) 0.2059(6) 0.1630(5) 0.056(2) Uani 1 1 d . . . . .
H126 H 0.5150 0.2148 0.1737 0.068 Uiso 1 1 calc R . . . .
C244 C 0.3176(7) 0.6374(6) 0.3909(7) 0.069(3) Uani 1 1 d . . . . .
H244 H 0.2662 0.5953 0.4251 0.083 Uiso 1 1 calc R . . . .
C247 C 0.6064(6) 0.9426(5) 0.2737(5) 0.0507(19) Uani 1 1 d . . . . .
H24D H 0.6350 0.9421 0.3278 0.076 Uiso 1 1 calc GR . . . .
H24E H 0.5535 0.9637 0.2770 0.076 Uiso 1 1 calc GR . . . .
H24F H 0.6614 0.9881 0.2408 0.076 Uiso 1 1 calc GR . . . .
C223 C 0.9712(7) 1.1191(6) 0.3985(6) 0.060(2) Uani 1 1 d . . . . .
H223 H 0.9767 1.1356 0.4542 0.072 Uiso 1 1 calc R . . . .
C125 C 0.5785(9) 0.1669(8) 0.0861(6) 0.081(3) Uani 1 1 d . . . . .
H125 H 0.5245 0.1500 0.0461 0.097 Uiso 1 1 calc R . . . .
C124 C 0.6639(9) 0.1538(8) 0.0701(6) 0.078(3) Uani 1 1 d . . . . .
H124 H 0.6690 0.1294 0.0189 0.094 Uiso 1 1 calc R . . . .
C2S C 1.0229(8) 0.6578(9) 0.4736(5) 0.077(3) Uani 1 1 d . . . . .
H2SA H 1.0509 0.7300 0.4758 0.092 Uiso 1 1 calc R . . . .
H2SB H 1.0590 0.6391 0.5161 0.092 Uiso 1 1 calc R . . . .
C3S C 0.9067(7) 0.6060(9) 0.4835(5) 0.081(3) Uani 1 1 d . . . . .
H3SA H 0.8841 0.5406 0.5066 0.097 Uiso 1 1 calc R . . . .
H3SB H 0.8870 0.6454 0.5190 0.097 Uiso 1 1 calc R . . . .
C123 C 0.7406(7) 0.1768(7) 0.1295(6) 0.068(3) Uani 1 1 d . . . . .
H123 H 0.7979 0.1670 0.1188 0.081 Uiso 1 1 calc R . . . .
C12S C 0.2966(13) -0.0647(11) 0.3425(7) 0.192(4) Uani 1 1 d . . . . .
H12G H 0.2375 -0.1175 0.3113 0.231 Uiso 1 1 calc R . . . .
H12H H 0.3529 -0.0301 0.3058 0.231 Uiso 1 1 calc R . . . .
C11S C 0.3311(13) -0.1060(11) 0.4075(9) 0.192(4) Uani 1 1 d G . . . .
H11A H 0.4035 -0.0909 0.4013 0.231 Uiso 1 1 calc R . . . .
H11B H 0.2881 -0.1783 0.4068 0.231 Uiso 1 1 calc R . . . .
C10S C 0.3222(14) -0.0633(12) 0.4827(7) 0.192(4) Uani 1 1 d G . . . .
H10A H 0.3905 -0.0281 0.5117 0.231 Uiso 1 1 calc R . . . .
H10B H 0.2750 -0.1155 0.5173 0.231 Uiso 1 1 calc R . . . .
C9S C 0.2822(13) 0.0044(11) 0.4641(7) 0.192(4) Uani 1 1 d G . . . .
H9SA H 0.2163 -0.0159 0.4900 0.231 Uiso 1 1 calc R . . . .
H9SB H 0.3317 0.0714 0.4845 0.231 Uiso 1 1 calc R . . . .
O3S O 0.2664(11) 0.0036(9) 0.3775(8) 0.192(4) Uani 1 1 d G . . . .
C15S C 0.2741(12) 0.0391(12) 0.0566(11) 0.203(4) Uani 1 1 d . . . . .
H15A H 0.3309 0.0362 0.0291 0.243 Uiso 1 1 calc R . . . .
H15B H 0.2727 0.0152 0.1117 0.243 Uiso 1 1 calc R . . . .
C16S C 0.1768(13) -0.0214(8) 0.0126(10) 0.203(4) Uani 1 1 d G . . . .
H16A H 0.1879 -0.0527 -0.0354 0.243 Uiso 1 1 calc R . . . .
H16B H 0.1297 -0.0738 0.0472 0.243 Uiso 1 1 calc R . . . .
O4S O 0.1322(10) 0.0412(10) -0.0114(8) 0.203(4) Uani 1 1 d G . . . .
C13S C 0.2020(13) 0.1404(9) 0.0176(10) 0.203(4) Uani 1 1 d G . . . .
H13A H 0.1669 0.1640 0.0545 0.243 Uiso 1 1 calc R . . . .
H13B H 0.2251 0.1851 -0.0280 0.243 Uiso 1 1 calc R . . . .
C14S C 0.2897(11) 0.1391(10) 0.0597(11) 0.203(4) Uani 1 1 d G . . . .
H14G H 0.3539 0.1832 0.0337 0.243 Uiso 1 1 calc R . . . .
H14H H 0.2957 0.1621 0.1163 0.243 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 I1 3.0553(4) . ?
U1 I2 3.0472(5) . ?
U1 O1 2.105(4) . ?
U1 O2 2.106(4) . ?
U1 O1S 2.412(4) . ?
U1 O2S 2.388(5) . ?
O1 C11 1.371(6) . ?
O2 C21 1.369(6) . ?
O1S C4S 1.449(7) . ?
O1S C1S 1.453(8) . ?
C16 C1 1.523(7) . ?
C16 C15 1.400(7) . ?
C16 C11 1.415(7) . ?
C1 H1 0.9800 . ?
C1 C26 1.523(7) . ?
C1 C2 1.531(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.365(8) . ?
O2S C8S 1.4200 . ?
O2S C5S 1.4200 . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
C8S C7S 1.4200 . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C7S C6S 1.4200 . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C6S C5S 1.4200 . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C24 C23 1.386(8) . ?
C24 C25 1.387(7) . ?
C24 C240 1.542(7) . ?
C26 C25 1.390(7) . ?
C26 C21 1.410(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.397(7) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.406(8) . ?
C13 C12 1.392(8) . ?
C14 C140 1.537(7) . ?
C2 C3 1.381(7) . ?
C2 C4 1.398(7) 2_665 ?
C11 C12 1.401(7) . ?
C22 C21 1.419(7) . ?
C22 C220 1.555(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(7) . ?
C144 H144 0.9300 . ?
C144 C145 1.359(11) . ?
C144 C143 1.381(11) . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C127 C120 1.539(9) . ?
C141 C140 1.516(8) . ?
C141 C146 1.400(8) . ?
C141 C142 1.390(9) . ?
C12 C120 1.545(7) . ?
C4 C2 1.398(7) 2_665 ?
C4 H4 0.9300 . ?
C226 H226 0.9300 . ?
C226 C221 1.390(10) . ?
C226 C225 1.382(9) . ?
C240 C248 1.524(9) . ?
C240 C241 1.533(9) . ?
C240 C247 1.536(8) . ?
C120 C128 1.534(9) . ?
C120 C121 1.551(9) . ?
C221 C220 1.546(8) . ?
C221 C222 1.365(10) . ?
C140 C147 1.538(9) . ?
C140 C148 1.537(9) . ?
C145 H145 0.9300 . ?
C145 C146 1.398(10) . ?
C248 H24A 0.9600 . ?
C248 H24B 0.9600 . ?
C248 H24C 0.9600 . ?
C228 H22A 0.9600 . ?
C228 H22B 0.9600 . ?
C228 H22C 0.9600 . ?
C228 C220 1.543(10) . ?
C227 H22D 0.9600 . ?
C227 H22E 0.9600 . ?
C227 H22F 0.9600 . ?
C227 C220 1.539(9) . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C3S 1.484(11) . ?
C143 H143 0.9300 . ?
C143 C142 1.382(9) . ?
C147 H14A 0.9600 . ?
C147 H14B 0.9600 . ?
C147 H14C 0.9600 . ?
C121 C122 1.381(9) . ?
C121 C126 1.380(10) . ?
C146 H146 0.9300 . ?
C142 H142 0.9300 . ?
C242 H242 0.9300 . ?
C242 C241 1.383(9) . ?
C242 C243 1.388(11) . ?
C241 C246 1.387(9) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S C2S 1.465(11) . ?
C222 H222 0.9300 . ?
C222 C223 1.409(10) . ?
C225 H225 0.9300 . ?
C225 C224 1.363(12) . ?
C224 H224 0.9300 . ?
C224 C223 1.357(12) . ?
C246 H246 0.9300 . ?
C246 C245 1.385(12) . ?
C245 H245 0.9300 . ?
C245 C244 1.351(14) . ?
C122 H122 0.9300 . ?
C122 C123 1.389(11) . ?
C243 H243 0.9300 . ?
C243 C244 1.377(13) . ?
C148 H14D 0.9600 . ?
C148 H14E 0.9600 . ?
C148 H14F 0.9600 . ?
C126 H126 0.9300 . ?
C126 C125 1.404(11) . ?
C244 H244 0.9300 . ?
C247 H24D 0.9600 . ?
C247 H24E 0.9600 . ?
C247 H24F 0.9600 . ?
C223 H223 0.9300 . ?
C125 H125 0.9300 . ?
C125 C124 1.372(13) . ?
C124 H124 0.9300 . ?
C124 C123 1.349(13) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.499(13) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C123 H123 0.9300 . ?
C12S H12G 0.9700 . ?
C12S H12H 0.9700 . ?
C12S C11S 1.4200 . ?
C12S O3S 1.4200 . ?
C11S H11A 0.9700 . ?
C11S H11B 0.9700 . ?
C11S C10S 1.4200 . ?
C10S H10A 0.9700 . ?
C10S H10B 0.9700 . ?
C10S C9S 1.4200 . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C9S O3S 1.4200 . ?
C15S H15A 0.9700 . ?
C15S H15B 0.9700 . ?
C15S C16S 1.4200 . ?
C15S C14S 1.4200 . ?
C16S H16A 0.9700 . ?
C16S H16B 0.9700 . ?
C16S O4S 1.4200 . ?
O4S C13S 1.4200 . ?
C13S H13A 0.9700 . ?
C13S H13B 0.9700 . ?
C13S C14S 1.4200 . ?
C14S H14G 0.9700 . ?
C14S H14H 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 U1 I1 84.088(14) . . ?
O1 U1 I1 94.56(10) . . ?
O1 U1 I2 174.94(10) . . ?
O1 U1 O2 91.27(14) . . ?
O1 U1 O1S 87.52(14) . . ?
O1 U1 O2S 87.7(2) . . ?
O2 U1 I1 169.35(10) . . ?
O2 U1 I2 90.84(10) . . ?
O2 U1 O1S 87.62(14) . . ?
O2 U1 O2S 96.1(2) . . ?
O1S U1 I1 83.75(10) . . ?
O1S U1 I2 97.16(10) . . ?
O2S U1 I1 93.05(17) . . ?
O2S U1 I2 87.54(17) . . ?
O2S U1 O1S 174.0(2) . . ?
C11 O1 U1 152.9(3) . . ?
C21 O2 U1 159.1(3) . . ?
C4S O1S U1 120.6(4) . . ?
C4S O1S C1S 109.6(5) . . ?
C1S O1S U1 129.8(4) . . ?
C15 C16 C1 119.9(4) . . ?
C15 C16 C11 118.4(5) . . ?
C11 C16 C1 121.3(4) . . ?
C16 C1 H1 105.6 . . ?
C16 C1 C26 112.5(4) . . ?
C16 C1 C2 111.3(4) . . ?
C26 C1 H1 105.6 . . ?
C26 C1 C2 115.3(4) . . ?
C2 C1 H1 105.6 . . ?
C16 C15 H15 118.5 . . ?
C14 C15 C16 123.1(5) . . ?
C14 C15 H15 118.5 . . ?
C8S O2S U1 118.2(4) . . ?
C5S O2S U1 129.1(4) . . ?
C5S O2S C8S 108.0 . . ?
O2S C8S H8SA 110.1 . . ?
O2S C8S H8SB 110.1 . . ?
O2S C8S C7S 108.0 . . ?
H8SA C8S H8SB 108.4 . . ?
C7S C8S H8SA 110.1 . . ?
C7S C8S H8SB 110.1 . . ?
C8S C7S H7SA 110.1 . . ?
C8S C7S H7SB 110.1 . . ?
H7SA C7S H7SB 108.4 . . ?
C6S C7S C8S 108.0 . . ?
C6S C7S H7SA 110.1 . . ?
C6S C7S H7SB 110.1 . . ?
C7S C6S H6SA 110.1 . . ?
C7S C6S H6SB 110.1 . . ?
C7S C6S C5S 108.0 . . ?
H6SA C6S H6SB 108.4 . . ?
C5S C6S H6SA 110.1 . . ?
C5S C6S H6SB 110.1 . . ?
O2S C5S C6S 108.0 . . ?
O2S C5S H5SA 110.1 . . ?
O2S C5S H5SB 110.1 . . ?
C6S C5S H5SA 110.1 . . ?
C6S C5S H5SB 110.1 . . ?
H5SA C5S H5SB 108.4 . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C240 122.8(5) . . ?
C25 C24 C240 119.6(5) . . ?
C25 C26 C1 120.6(5) . . ?
C25 C26 C21 119.3(5) . . ?
C21 C26 C1 120.0(4) . . ?
C24 C23 H23 118.1 . . ?
C24 C23 C22 123.7(5) . . ?
C22 C23 H23 118.1 . . ?
C24 C25 C26 122.0(5) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.6(5) . . ?
C15 C14 C13 116.7(5) . . ?
C15 C14 C140 124.3(5) . . ?
C13 C14 C140 118.6(5) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C4 116.6(5) . 2_665 ?
C4 C2 C1 121.7(5) 2_665 . ?
O1 C11 C16 118.4(5) . . ?
O1 C11 C12 121.3(5) . . ?
C12 C11 C16 120.2(5) . . ?
C23 C22 C21 117.1(5) . . ?
C23 C22 C220 119.9(5) . . ?
C21 C22 C220 123.0(5) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(5) . . ?
C4 C3 H3 118.9 . . ?
C145 C144 H144 120.4 . . ?
C145 C144 C143 119.2(6) . . ?
C143 C144 H144 120.4 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C120 C127 H12A 109.5 . . ?
C120 C127 H12B 109.5 . . ?
C120 C127 H12C 109.5 . . ?
C146 C141 C140 123.0(5) . . ?
C142 C141 C140 120.0(5) . . ?
C142 C141 C146 117.0(6) . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 C120 121.1(5) . . ?
C11 C12 C120 120.7(5) . . ?
C2 C4 H4 119.5 2_665 . ?
C3 C4 C2 121.1(5) . 2_665 ?
C3 C4 H4 119.5 . . ?
C221 C226 H226 119.6 . . ?
C225 C226 H226 119.6 . . ?
C225 C226 C221 120.9(7) . . ?
C248 C240 C24 108.2(5) . . ?
C248 C240 C241 113.2(5) . . ?
C248 C240 C247 106.6(6) . . ?
C241 C240 C24 108.3(5) . . ?
C241 C240 C247 108.3(5) . . ?
C247 C240 C24 112.3(5) . . ?
C127 C120 C12 111.4(5) . . ?
C127 C120 C121 113.8(5) . . ?
C12 C120 C121 107.4(5) . . ?
C128 C120 C127 106.6(5) . . ?
C128 C120 C12 112.1(5) . . ?
C128 C120 C121 105.5(5) . . ?
C226 C221 C220 120.4(6) . . ?
C222 C221 C226 117.7(6) . . ?
C222 C221 C220 122.0(6) . . ?
C14 C140 C147 111.6(5) . . ?
C141 C140 C14 109.4(4) . . ?
C141 C140 C147 108.2(5) . . ?
C141 C140 C148 112.1(5) . . ?
C148 C140 C14 108.1(5) . . ?
C148 C140 C147 107.4(6) . . ?
O2 C21 C26 118.2(4) . . ?
O2 C21 C22 121.5(4) . . ?
C26 C21 C22 120.2(5) . . ?
C144 C145 H145 119.4 . . ?
C144 C145 C146 121.2(7) . . ?
C146 C145 H145 119.4 . . ?
C240 C248 H24A 109.5 . . ?
C240 C248 H24B 109.5 . . ?
C240 C248 H24C 109.5 . . ?
H24A C248 H24B 109.5 . . ?
H24A C248 H24C 109.5 . . ?
H24B C248 H24C 109.5 . . ?
H22A C228 H22B 109.5 . . ?
H22A C228 H22C 109.5 . . ?
H22B C228 H22C 109.5 . . ?
C220 C228 H22A 109.5 . . ?
C220 C228 H22B 109.5 . . ?
C220 C228 H22C 109.5 . . ?
H22D C227 H22E 109.5 . . ?
H22D C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
C220 C227 H22D 109.5 . . ?
C220 C227 H22E 109.5 . . ?
C220 C227 H22F 109.5 . . ?
C120 C128 H12D 109.5 . . ?
C120 C128 H12E 109.5 . . ?
C120 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
O1S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
O1S C4S C3S 105.5(6) . . ?
H4SA C4S H4SB 108.8 . . ?
C3S C4S H4SA 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
C221 C220 C22 110.5(5) . . ?
C228 C220 C22 109.2(5) . . ?
C228 C220 C221 109.0(5) . . ?
C227 C220 C22 110.2(5) . . ?
C227 C220 C221 109.9(5) . . ?
C227 C220 C228 108.0(6) . . ?
C144 C143 H143 119.9 . . ?
C144 C143 C142 120.2(7) . . ?
C142 C143 H143 119.9 . . ?
C140 C147 H14A 109.5 . . ?
C140 C147 H14B 109.5 . . ?
C140 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C122 C121 C120 122.0(6) . . ?
C126 C121 C120 119.5(6) . . ?
C126 C121 C122 118.4(6) . . ?
C141 C146 H146 119.8 . . ?
C145 C146 C141 120.4(6) . . ?
C145 C146 H146 119.8 . . ?
C141 C142 H142 119.0 . . ?
C143 C142 C141 122.0(6) . . ?
C143 C142 H142 119.0 . . ?
C241 C242 H242 118.9 . . ?
C241 C242 C243 122.2(7) . . ?
C243 C242 H242 118.9 . . ?
C242 C241 C240 119.4(6) . . ?
C242 C241 C246 117.1(6) . . ?
C246 C241 C240 123.5(6) . . ?
O1S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
O1S C1S C2S 105.9(6) . . ?
H1SA C1S H1SB 108.7 . . ?
C2S C1S H1SA 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
C221 C222 H222 119.3 . . ?
C221 C222 C223 121.4(7) . . ?
C223 C222 H222 119.3 . . ?
C226 C225 H225 119.7 . . ?
C224 C225 C226 120.6(7) . . ?
C224 C225 H225 119.7 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 C225 119.9(7) . . ?
C223 C224 H224 120.0 . . ?
C241 C246 H246 119.7 . . ?
C245 C246 C241 120.7(8) . . ?
C245 C246 H246 119.7 . . ?
C246 C245 H245 119.5 . . ?
C244 C245 C246 121.1(8) . . ?
C244 C245 H245 119.5 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 119.9(7) . . ?
C123 C122 H122 120.0 . . ?
C242 C243 H243 120.6 . . ?
C244 C243 C242 118.8(9) . . ?
C244 C243 H243 120.6 . . ?
C140 C148 H14D 109.5 . . ?
C140 C148 H14E 109.5 . . ?
C140 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C121 C126 H126 119.7 . . ?
C121 C126 C125 120.7(8) . . ?
C125 C126 H126 119.7 . . ?
C245 C244 C243 120.0(8) . . ?
C245 C244 H244 120.0 . . ?
C243 C244 H244 120.0 . . ?
C240 C247 H24D 109.5 . . ?
C240 C247 H24E 109.5 . . ?
C240 C247 H24F 109.5 . . ?
H24D C247 H24E 109.5 . . ?
H24D C247 H24F 109.5 . . ?
H24E C247 H24F 109.5 . . ?
C222 C223 H223 120.2 . . ?
C224 C223 C222 119.5(8) . . ?
C224 C223 H223 120.2 . . ?
C126 C125 H125 120.1 . . ?
C124 C125 C126 119.8(9) . . ?
C124 C125 H125 120.1 . . ?
C125 C124 H124 120.4 . . ?
C123 C124 C125 119.3(8) . . ?
C123 C124 H124 120.4 . . ?
C1S C2S H2SA 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
C1S C2S C3S 104.2(7) . . ?
H2SA C2S H2SB 108.9 . . ?
C3S C2S H2SA 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
C4S C3S C2S 104.7(7) . . ?
C4S C3S H3SA 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
C2S C3S H3SA 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
H3SA C3S H3SB 108.9 . . ?
C122 C123 H123 119.1 . . ?
C124 C123 C122 121.8(8) . . ?
C124 C123 H123 119.1 . . ?
H12G C12S H12H 108.4 . . ?
C11S C12S H12G 110.1 . . ?
C11S C12S H12H 110.1 . . ?
C11S C12S O3S 108.0 . . ?
O3S C12S H12G 110.1 . . ?
O3S C12S H12H 110.1 . . ?
C12S C11S H11A 110.1 . . ?
C12S C11S H11B 110.1 . . ?
C12S C11S C10S 108.0 . . ?
H11A C11S H11B 108.4 . . ?
C10S C11S H11A 110.1 . . ?
C10S C11S H11B 110.1 . . ?
C11S C10S H10A 110.1 . . ?
C11S C10S H10B 110.1 . . ?
C11S C10S C9S 108.0 . . ?
H10A C10S H10B 108.4 . . ?
C9S C10S H10A 110.1 . . ?
C9S C10S H10B 110.1 . . ?
C10S C9S H9SA 110.1 . . ?
C10S C9S H9SB 110.1 . . ?
H9SA C9S H9SB 108.4 . . ?
O3S C9S C10S 108.0 . . ?
O3S C9S H9SA 110.1 . . ?
O3S C9S H9SB 110.1 . . ?
C12S O3S C9S 108.0 . . ?
H15A C15S H15B 108.4 . . ?
C16S C15S H15A 110.1 . . ?
C16S C15S H15B 110.1 . . ?
C16S C15S C14S 108.0 . . ?
C14S C15S H15A 110.1 . . ?
C14S C15S H15B 110.1 . . ?
C15S C16S H16A 110.1 . . ?
C15S C16S H16B 110.1 . . ?
H16A C16S H16B 108.4 . . ?
O4S C16S C15S 108.0 . . ?
O4S C16S H16A 110.1 . . ?
O4S C16S H16B 110.1 . . ?
C16S O4S C13S 108.0 . . ?
O4S C13S H13A 110.1 . . ?
O4S C13S H13B 110.1 . . ?
O4S C13S C14S 108.0 . . ?
H13A C13S H13B 108.4 . . ?
C14S C13S H13A 110.1 . . ?
C14S C13S H13B 110.1 . . ?
C15S C14S C13S 108.0 . . ?
C15S C14S H14G 110.1 . . ?
C15S C14S H14H 110.1 . . ?
C13S C14S H14G 110.1 . . ?
C13S C14S H14H 110.1 . . ?
H14G C14S H14H 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C11 C16 36.2(10) . . . . ?
U1 O1 C11 C12 -146.6(6) . . . . ?
U1 O2 C21 C26 -24.5(12) . . . . ?
U1 O2 C21 C22 153.4(7) . . . . ?
U1 O1S C4S C3S 174.3(6) . . . . ?
U1 O1S C1S C2S 165.3(6) . . . . ?
U1 O2S C8S C7S 157.9(5) . . . . ?
U1 O2S C5S C6S -154.7(5) . . . . ?
O1 C11 C12 C13 175.6(5) . . . . ?
O1 C11 C12 C120 -12.8(8) . . . . ?
O1S C4S C3S C2S 23.9(10) . . . . ?
O1S C1S C2S C3S 28.0(11) . . . . ?
C16 C1 C26 C25 -82.2(6) . . . . ?
C16 C1 C26 C21 96.5(6) . . . . ?
C16 C1 C2 C3 -30.7(6) . . . . ?
C16 C1 C2 C4 156.1(5) . . . 2_665 ?
C16 C15 C14 C13 -0.8(8) . . . . ?
C16 C15 C14 C140 -173.6(5) . . . . ?
C16 C11 C12 C13 -7.3(8) . . . . ?
C16 C11 C12 C120 164.3(5) . . . . ?
C1 C16 C15 C14 171.3(5) . . . . ?
C1 C16 C11 O1 10.2(7) . . . . ?
C1 C16 C11 C12 -167.0(5) . . . . ?
C1 C26 C25 C24 -180.0(5) . . . . ?
C1 C26 C21 O2 -2.8(7) . . . . ?
C1 C26 C21 C22 179.3(5) . . . . ?
C1 C2 C3 C4 -173.7(5) . . . . ?
C15 C16 C1 C26 78.2(6) . . . . ?
C15 C16 C1 C2 -52.8(6) . . . . ?
C15 C16 C11 O1 -176.6(4) . . . . ?
C15 C16 C11 C12 6.2(7) . . . . ?
C15 C14 C140 C141 -127.9(6) . . . . ?
C15 C14 C140 C147 -8.1(8) . . . . ?
C15 C14 C140 C148 109.8(6) . . . . ?
O2S C8S C7S C6S 0.0 . . . . ?
C8S O2S C5S C6S 0.0 . . . . ?
C8S C7S C6S C5S 0.0 . . . . ?
C7S C6S C5S O2S 0.0 . . . . ?
C5S O2S C8S C7S 0.0 . . . . ?
C24 C23 C22 C21 0.2(8) . . . . ?
C24 C23 C22 C220 178.0(5) . . . . ?
C24 C240 C241 C242 59.2(7) . . . . ?
C24 C240 C241 C246 -120.7(6) . . . . ?
C26 C1 C2 C3 -160.3(5) . . . . ?
C26 C1 C2 C4 26.5(7) . . . 2_665 ?
C23 C24 C25 C26 0.1(8) . . . . ?
C23 C24 C240 C248 112.1(7) . . . . ?
C23 C24 C240 C241 -124.8(6) . . . . ?
C23 C24 C240 C247 -5.3(9) . . . . ?
C23 C22 C21 O2 -176.6(5) . . . . ?
C23 C22 C21 C26 1.2(8) . . . . ?
C23 C22 C220 C221 0.5(8) . . . . ?
C23 C22 C220 C228 -119.3(6) . . . . ?
C23 C22 C220 C227 122.1(6) . . . . ?
C25 C24 C23 C22 -0.9(9) . . . . ?
C25 C24 C240 C248 -65.7(7) . . . . ?
C25 C24 C240 C241 57.4(7) . . . . ?
C25 C24 C240 C247 176.9(6) . . . . ?
C25 C26 C21 O2 175.9(5) . . . . ?
C25 C26 C21 C22 -2.0(8) . . . . ?
C13 C14 C140 C141 59.4(7) . . . . ?
C13 C14 C140 C147 179.2(5) . . . . ?
C13 C14 C140 C148 -62.9(7) . . . . ?
C13 C12 C120 C127 -121.6(6) . . . . ?
C13 C12 C120 C128 -2.2(8) . . . . ?
C13 C12 C120 C121 113.2(6) . . . . ?
C14 C13 C12 C11 4.6(8) . . . . ?
C14 C13 C12 C120 -167.0(5) . . . . ?
C2 C1 C26 C25 46.8(6) . . . . ?
C2 C1 C26 C21 -134.5(5) . . . . ?
C2 C3 C4 C2 0.2(9) . . . 2_665 ?
C11 C16 C1 C26 -108.7(5) . . . . ?
C11 C16 C1 C2 120.3(5) . . . . ?
C11 C16 C15 C14 -2.0(8) . . . . ?
C11 C12 C120 C127 67.1(7) . . . . ?
C11 C12 C120 C128 -173.5(5) . . . . ?
C11 C12 C120 C121 -58.1(7) . . . . ?
C144 C145 C146 C141 0.9(10) . . . . ?
C144 C143 C142 C141 0.5(10) . . . . ?
C127 C120 C121 C122 19.2(8) . . . . ?
C127 C120 C121 C126 -165.1(6) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C12 C13 C14 C140 172.7(5) . . . . ?
C12 C120 C121 C122 143.0(6) . . . . ?
C12 C120 C121 C126 -41.3(8) . . . . ?
C4 C2 C3 C4 -0.2(9) 2_665 . . . ?
C226 C221 C220 C22 -80.4(7) . . . . ?
C226 C221 C220 C228 39.6(8) . . . . ?
C226 C221 C220 C227 157.8(6) . . . . ?
C226 C221 C222 C223 1.5(11) . . . . ?
C226 C225 C224 C223 1.1(12) . . . . ?
C240 C24 C23 C22 -178.7(6) . . . . ?
C240 C24 C25 C26 178.0(5) . . . . ?
C240 C241 C246 C245 178.9(6) . . . . ?
C120 C121 C122 C123 177.9(7) . . . . ?
C120 C121 C126 C125 -177.5(8) . . . . ?
C221 C226 C225 C224 -0.6(11) . . . . ?
C221 C222 C223 C224 -1.1(13) . . . . ?
C140 C141 C146 C145 178.0(6) . . . . ?
C140 C141 C142 C143 -178.7(6) . . . . ?
C21 C26 C25 C24 1.3(8) . . . . ?
C21 C22 C220 C221 178.2(5) . . . . ?
C21 C22 C220 C228 58.4(7) . . . . ?
C21 C22 C220 C227 -60.2(7) . . . . ?
C145 C144 C143 C142 -0.8(10) . . . . ?
C248 C240 C241 C242 179.1(5) . . . . ?
C248 C240 C241 C246 -0.8(8) . . . . ?
C128 C120 C121 C122 -97.3(7) . . . . ?
C128 C120 C121 C126 78.4(7) . . . . ?
C4S O1S C1S C2S -13.5(10) . . . . ?
C220 C22 C21 O2 5.7(8) . . . . ?
C220 C22 C21 C26 -176.5(5) . . . . ?
C220 C221 C222 C223 -177.9(7) . . . . ?
C143 C144 C145 C146 0.1(11) . . . . ?
C121 C122 C123 C124 -0.9(14) . . . . ?
C121 C126 C125 C124 -0.1(16) . . . . ?
C146 C141 C140 C14 -115.9(6) . . . . ?
C146 C141 C140 C147 122.2(6) . . . . ?
C146 C141 C140 C148 3.9(8) . . . . ?
C146 C141 C142 C143 0.5(9) . . . . ?
C142 C141 C140 C14 63.3(7) . . . . ?
C142 C141 C140 C147 -58.6(7) . . . . ?
C142 C141 C140 C148 -176.9(6) . . . . ?
C142 C141 C146 C145 -1.2(9) . . . . ?
C242 C241 C246 C245 -1.0(10) . . . . ?
C242 C243 C244 C245 1.2(12) . . . . ?
C241 C242 C243 C244 -0.5(11) . . . . ?
C241 C246 C245 C244 1.7(12) . . . . ?
C1S O1S C4S C3S -6.8(9) . . . . ?
C1S C2S C3S C4S -32.1(11) . . . . ?
C222 C221 C220 C22 98.9(7) . . . . ?
C222 C221 C220 C228 -141.1(7) . . . . ?
C222 C221 C220 C227 -22.9(8) . . . . ?
C225 C226 C221 C220 178.7(6) . . . . ?
C225 C226 C221 C222 -0.6(10) . . . . ?
C225 C224 C223 C222 -0.2(13) . . . . ?
C246 C245 C244 C243 -1.9(13) . . . . ?
C122 C121 C126 C125 -1.7(13) . . . . ?
C243 C242 C241 C240 -179.5(6) . . . . ?
C243 C242 C241 C246 0.4(9) . . . . ?
C126 C121 C122 C123 2.2(11) . . . . ?
C126 C125 C124 C123 1.4(17) . . . . ?
C247 C240 C241 C242 -62.9(7) . . . . ?
C247 C240 C241 C246 117.2(7) . . . . ?
C125 C124 C123 C122 -0.9(17) . . . . ?
C12S C11S C10S C9S 0.0 . . . . ?
C11S C12S O3S C9S 0.0 . . . . ?
C11S C10S C9S O3S 0.0 . . . . ?
C10S C9S O3S C12S 0.0 . . . . ?
O3S C12S C11S C10S 0.0 . . . . ?
C15S C16S O4S C13S 0.0 . . . . ?
C16S C15S C14S C13S 0.0 . . . . ?
C16S O4S C13S C14S 0.0 . . . . ?
O4S C13S C14S C15S 0.0 . . . . ?
C14S C15S C16S O4S 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18 0 6 0.0765 -17.9958 0.0099 6.0044 -0.0247 -1.0081 0.1706
18 0 -6 0.0765 17.9958 -0.0099 -6.0044 0.0247 1.0081 -0.1706
2 -20 0 0.1226 2.0047 -19.9893 0.0064 -0.0254 -0.5249 -0.8684
-2 20 0 0.1226 -2.0047 19.9893 -0.0064 0.0254 0.5249 0.8684
1 -2 23 0.0426 1.0078 -1.9957 22.9966 0.9811 -0.2171 0.0367
-1 2 -23 0.0426 -1.0078 1.9957 -22.9966 -0.9811 0.2171 -0.0367

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p16033_tri077
_database_code_depnum_ccdc_archive 'CCDC 1478890'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H134 N4 O4 Si8 U2, C3 H7'
_chemical_formula_sum            'C79 H141 N4 O4 Si8 U2'
_chemical_formula_weight         1911.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 O4 U2 N4 Si8'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9013(3)
_cell_length_b                   18.8759(4)
_cell_length_c                   21.4638(4)
_cell_angle_alpha                65.3765(19)
_cell_angle_beta                 88.1786(17)
_cell_angle_gamma                88.3450(17)
_cell_volume                     4748.51(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11460
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22.0760
_cell_measurement_theta_min      3.1220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.3216
_exptl_crystal_size_mid          0.0754
_exptl_crystal_size_min          0.0229
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.875
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -57.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   38.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -19.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
  6 omega    2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega  -93.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277 -179.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -99.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega  -48.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 12 omega    3.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465 -135.0000  165.8975 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  179.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -99.0000  -60.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0245853000
_diffrn_orient_matrix_UB_12      -0.0138781000
_diffrn_orient_matrix_UB_13      0.0328525000
_diffrn_orient_matrix_UB_21      0.0471811000
_diffrn_orient_matrix_UB_22      0.0034533000
_diffrn_orient_matrix_UB_23      0.0145160000
_diffrn_orient_matrix_UB_31      -0.0140057000
_diffrn_orient_matrix_UB_32      0.0387897000
_diffrn_orient_matrix_UB_33      -0.0056643000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11693
_reflns_number_total             16783
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         16783
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+12.2734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C3S \\sim C2S-C1S
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C2S(H2SA,H2SB)
3.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C25(H25), C35(H35), C3(H3), C5(H5), C7(H7), C15(H15), C6(H6),
 C43(H43), C13(H13), C23(H23), C33(H33)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C123(H12A,H12B,H12C), C122(H12D,H12E,H12F), C69(H69A,
 H69B,H69C), C322(H32A,H32B,H32C), C57(H57A,H57B,H57C), C55(H55A,H55B,H55C),
 C440(H44A,H44B,H44C), C68(H68A,H68B,H68C), C121(H12G,H12H,H12I), C140(H14A,
 H14B,H14C), C56(H56A,H56B,H56C), C340(H34A,H34B,H34C), C323(H32D,H32E,H32F),
 C73(H73A,H73B,H73C), C64(H64A,H64B,H64C), C240(H24A,H24B,H24C), C65(H65A,H65B,
 H65C), C222(H22A,H22B,H22C), C321(H32G,H32H,H32I), C422(H42A,H42B,H42C),
 C223(H22D,H22E,H22F), C61(H61A,H61B,H61C), C58(H58A,H58B,H58C), C70(H70A,H70B,
 H70C), C423(H42D,H42E,H42F), C72(H72A,H72B,H72C), C54(H54A,H54B,H54C),
 C221(H22G,H22H,H22I), C421(H42G,H42H,H42I), C53(H53A,H53B,H53C), C60(H60A,H60B,
 H60C), C66(H66A,H66B,H66C), C50(H50A,H50B,H50C), C59(H59A,H59B,H59C), C52(H52A,
 H52B,H52C), C67(H67A,H67B,H67C), C62(H62A,H62B,H62C), C71(H71A,H71B,H71C),
 C63(H63A,H63B,H63C), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.11119(2) 0.67094(2) 0.10217(2) 0.02420(8) Uani 1 1 d . . . . .
U2 U 0.37762(2) 0.21329(2) 0.54608(2) 0.02659(9) Uani 1 1 d . . . . .
Si7 Si 0.43346(17) 0.03740(12) 0.66530(11) 0.0362(5) Uani 1 1 d . . . . .
Si3 Si -0.10980(18) 0.68479(14) 0.02031(11) 0.0404(6) Uani 1 1 d . . . . .
Si2 Si 0.32848(19) 0.73540(14) 0.16079(13) 0.0461(6) Uani 1 1 d . . . . .
Si8 Si 0.21639(19) 0.09559(14) 0.68581(12) 0.0469(6) Uani 1 1 d . . . . .
Si4 Si 0.0083(2) 0.83859(14) -0.02694(13) 0.0511(7) Uani 1 1 d . . . . .
Si1 Si 0.1098(2) 0.76293(14) 0.20279(13) 0.0474(6) Uani 1 1 d . . . . .
Si6 Si 0.2237(2) 0.38543(15) 0.47726(13) 0.0533(7) Uani 1 1 d . . . . .
Si5 Si 0.3477(2) 0.34601(14) 0.60691(13) 0.0560(7) Uani 1 1 d . . . . .
O1 O 0.0889(3) 0.5656(2) 0.1915(2) 0.0237(11) Uani 1 1 d . . . . .
O2 O 0.2066(3) 0.6241(3) 0.0464(2) 0.0266(11) Uani 1 1 d . . . . .
O4 O 0.3316(3) 0.1780(3) 0.4700(2) 0.0261(11) Uani 1 1 d . . . . .
O3 O 0.5270(3) 0.2575(3) 0.5044(2) 0.0281(11) Uani 1 1 d . . . . .
N4 N 0.3346(5) 0.1071(3) 0.6421(3) 0.0315(15) Uani 1 1 d . . . . .
N2 N -0.0069(5) 0.7401(3) 0.0237(3) 0.0311(15) Uani 1 1 d . . . . .
N3 N 0.3036(5) 0.3233(3) 0.5417(3) 0.0385(16) Uani 1 1 d . . . . .
C1 C 0.2764(5) 0.4958(4) 0.1646(3) 0.0193(15) Uani 1 1 d . . . . .
H1 H 0.2637 0.5488 0.1610 0.023 Uiso 1 1 calc R . . . .
C16 C 0.1769(5) 0.4511(4) 0.1941(3) 0.0168(14) Uani 1 1 d . . . . .
N1 N 0.1956(5) 0.7349(3) 0.1537(3) 0.0344(15) Uani 1 1 d . . . . .
C12 C 0.0074(5) 0.4401(4) 0.2525(3) 0.0219(15) Uani 1 1 d . . . . .
C36 C 0.5680(5) 0.2544(4) 0.3960(3) 0.0218(15) Uani 1 1 d . . . . .
C4 C 0.4632(5) 0.3646(4) 0.3064(3) 0.0170(14) Uani 1 1 d . . . . .
C2 C 0.3720(5) 0.4633(4) 0.2105(3) 0.0168(14) Uani 1 1 d . . . . .
C45 C 0.4039(5) 0.2225(4) 0.2926(3) 0.0256(16) Uani 1 1 d . . . . .
H45 H 0.4451 0.2578 0.2578 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3576(5) 0.4463(4) 0.0805(3) 0.0235(16) Uani 1 1 d . . . . .
H25 H 0.3830 0.4040 0.1182 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3000(5) 0.5037(4) 0.0909(3) 0.0196(15) Uani 1 1 d . . . . .
C8 C 0.4609(5) 0.2866(4) 0.3685(3) 0.0205(15) Uani 1 1 d . . . . .
H8 H 0.4239 0.2960 0.4050 0.025 Uiso 1 1 calc R . . . .
C31 C 0.6007(5) 0.2491(4) 0.4597(3) 0.0251(16) Uani 1 1 d . . . . .
C35 C 0.6385(5) 0.2339(4) 0.3557(3) 0.0231(16) Uani 1 1 d . . . . .
H35 H 0.6166 0.2351 0.3144 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3740(5) 0.3940(4) 0.2687(3) 0.0182(15) Uani 1 1 d . . . . .
H3 H 0.3132 0.3659 0.2833 0.022 Uiso 1 1 calc R . . . .
C51 C -0.0245(6) 0.7389(5) 0.1874(4) 0.047(2) Uani 1 1 d . . . . .
H51A H -0.0375 0.7629 0.1391 0.070 Uiso 1 1 calc GR . . . .
H51B H -0.0742 0.7583 0.2110 0.070 Uiso 1 1 calc GR . . . .
H51C H -0.0305 0.6835 0.2041 0.070 Uiso 1 1 calc GR . . . .
C46 C 0.3982(5) 0.2263(4) 0.3561(3) 0.0211(15) Uani 1 1 d . . . . .
C24 C 0.3784(5) 0.4501(4) 0.0158(3) 0.0239(16) Uani 1 1 d . . . . .
C11 C 0.0904(5) 0.4862(4) 0.2129(3) 0.0213(15) Uani 1 1 d . . . . .
C120 C -0.0782(5) 0.4738(4) 0.2848(4) 0.0267(17) Uani 1 1 d . . . . .
C5 C 0.5516(5) 0.4104(4) 0.2861(3) 0.0243(16) Uani 1 1 d . . . . .
H5 H 0.6117 0.3936 0.3113 0.029 Uiso 1 1 calc R . . . .
C123 C -0.1482(5) 0.5320(4) 0.2303(4) 0.0347(19) Uani 1 1 d . . . . .
H12A H -0.1067 0.5723 0.1971 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.1975 0.5545 0.2516 0.052 Uiso 1 1 calc GR . . . .
H12C H -0.1844 0.5056 0.2080 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.0871(5) 0.3278(4) 0.2394(3) 0.0218(15) Uani 1 1 d . . . . .
C21 C 0.2637(5) 0.5688(4) 0.0347(3) 0.0224(15) Uani 1 1 d . . . . .
C44 C 0.3506(5) 0.1684(4) 0.2800(3) 0.0263(17) Uani 1 1 d . . . . .
C41 C 0.3347(5) 0.1734(4) 0.4077(3) 0.0224(15) Uani 1 1 d . . . . .
C42 C 0.2771(5) 0.1180(4) 0.3966(4) 0.0273(17) Uani 1 1 d . . . . .
C7 C 0.4625(5) 0.5051(4) 0.1906(3) 0.0252(16) Uani 1 1 d . . . . .
H7 H 0.4640 0.5508 0.1506 0.030 Uiso 1 1 calc R . . . .
C22 C 0.2853(5) 0.5757(4) -0.0327(3) 0.0271(17) Uani 1 1 d . . . . .
C15 C 0.1708(5) 0.3727(4) 0.2059(3) 0.0239(16) Uani 1 1 d . . . . .
H15 H 0.2251 0.3501 0.1907 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5503(5) 0.4804(4) 0.2290(3) 0.0278(17) Uani 1 1 d . . . . .
H6 H 0.6091 0.5110 0.2163 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2893(5) 0.1173(4) 0.3323(4) 0.0300(17) Uani 1 1 d . . . . .
H43 H 0.2539 0.0800 0.3240 0.036 Uiso 1 1 calc R . . . .
C13 C 0.0086(5) 0.3628(4) 0.2634(3) 0.0257(16) Uani 1 1 d . . . . .
H13 H -0.0463 0.3321 0.2883 0.031 Uiso 1 1 calc R . . . .
C122 C -0.0278(6) 0.5137(4) 0.3262(4) 0.038(2) Uani 1 1 d . . . . .
H12D H 0.0102 0.4755 0.3633 0.057 Uiso 1 1 calc GR . . . .
H12E H -0.0809 0.5371 0.3441 0.057 Uiso 1 1 calc GR . . . .
H12F H 0.0186 0.5531 0.2967 0.057 Uiso 1 1 calc GR . . . .
C69 C 0.5163(6) 0.0566(4) 0.5864(4) 0.040(2) Uani 1 1 d . . . . .
H69A H 0.4751 0.0521 0.5518 0.060 Uiso 1 1 calc GR . . . .
H69B H 0.5725 0.0192 0.5976 0.060 Uiso 1 1 calc GR . . . .
H69C H 0.5436 0.1082 0.5696 0.060 Uiso 1 1 calc GR . . . .
C32 C 0.7059(5) 0.2342(4) 0.4776(3) 0.0271(17) Uani 1 1 d . . . . .
C34 C 0.7397(5) 0.2118(4) 0.3745(4) 0.0274(17) Uani 1 1 d . . . . .
C322 C 0.7060(6) 0.1843(4) 0.6075(4) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.6318 0.1893 0.6085 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.7340 0.1930 0.6446 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.7253 0.1329 0.6120 0.064 Uiso 1 1 calc GR . . . .
C57 C -0.0656(6) 0.5803(4) 0.0568(4) 0.045(2) Uani 1 1 d . . . . .
H57A H -0.0095 0.5739 0.0290 0.068 Uiso 1 1 calc GR . . . .
H57B H -0.1222 0.5481 0.0574 0.068 Uiso 1 1 calc GR . . . .
H57C H -0.0425 0.5654 0.1027 0.068 Uiso 1 1 calc GR . . . .
C55 C 0.3914(7) 0.7278(5) 0.0839(4) 0.056(2) Uani 1 1 d . . . . .
H55A H 0.3693 0.6811 0.0811 0.083 Uiso 1 1 calc GR . . . .
H55B H 0.4654 0.7261 0.0879 0.083 Uiso 1 1 calc GR . . . .
H55C H 0.3716 0.7722 0.0432 0.083 Uiso 1 1 calc GR . . . .
C440 C 0.3578(6) 0.1665(4) 0.2100(4) 0.0362(19) Uani 1 1 d . . . . .
H44A H 0.3524 0.2186 0.1750 0.054 Uiso 1 1 calc GR . . . .
H44B H 0.3024 0.1360 0.2057 0.054 Uiso 1 1 calc GR . . . .
H44C H 0.4232 0.1436 0.2049 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.3415(5) 0.5148(4) -0.0382(4) 0.0301(18) Uani 1 1 d . . . . .
H23 H 0.3553 0.5180 -0.0821 0.036 Uiso 1 1 calc R . . . .
C68 C 0.5159(7) 0.0433(5) 0.7325(4) 0.058(3) Uani 1 1 d . . . . .
H68A H 0.5384 0.0959 0.7182 0.088 Uiso 1 1 calc GR . . . .
H68B H 0.5754 0.0093 0.7392 0.088 Uiso 1 1 calc GR . . . .
H68C H 0.4766 0.0277 0.7747 0.088 Uiso 1 1 calc GR . . . .
C121 C -0.1485(6) 0.4093(4) 0.3347(4) 0.049(2) Uani 1 1 d . . . . .
H12G H -0.1818 0.3839 0.3104 0.074 Uiso 1 1 calc GR . . . .
H12H H -0.2002 0.4318 0.3545 0.074 Uiso 1 1 calc GR . . . .
H12I H -0.1074 0.3718 0.3704 0.074 Uiso 1 1 calc GR . . . .
C140 C 0.0815(5) 0.2429(4) 0.2523(4) 0.0320(18) Uani 1 1 d . . . . .
H14A H 0.1407 0.2291 0.2312 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.0192 0.2346 0.2331 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.0811 0.2112 0.3008 0.048 Uiso 1 1 calc GR . . . .
C56 C -0.2244(6) 0.6963(5) 0.0711(5) 0.060(3) Uani 1 1 d . . . . .
H56A H -0.2720 0.6550 0.0796 0.089 Uiso 1 1 calc GR . . . .
H56B H -0.2583 0.7456 0.0458 0.089 Uiso 1 1 calc GR . . . .
H56C H -0.2016 0.6943 0.1140 0.089 Uiso 1 1 calc GR . . . .
C340 C 0.8144(6) 0.1882(4) 0.3309(4) 0.0372(19) Uani 1 1 d . . . . .
H34A H 0.7788 0.1581 0.3119 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.8701 0.1576 0.3585 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.8418 0.2340 0.2944 0.056 Uiso 1 1 calc GR . . . .
C323 C 0.8669(6) 0.2363(5) 0.5420(4) 0.052(2) Uani 1 1 d . . . . .
H32D H 0.8869 0.1831 0.5530 0.079 Uiso 1 1 calc GR . . . .
H32E H 0.8916 0.2512 0.5765 0.079 Uiso 1 1 calc GR . . . .
H32F H 0.8966 0.2695 0.4983 0.079 Uiso 1 1 calc GR . . . .
C320 C 0.7490(5) 0.2446(4) 0.5394(4) 0.0349(19) Uani 1 1 d . . . . .
C33 C 0.7707(5) 0.2144(4) 0.4350(3) 0.0266(16) Uani 1 1 d . . . . .
H33 H 0.8395 0.2021 0.4474 0.032 Uiso 1 1 calc R . . . .
C73 C 0.1264(6) 0.1779(5) 0.6351(5) 0.063(3) Uani 1 1 d . . . . .
H73A H 0.1609 0.2266 0.6222 0.094 Uiso 1 1 calc GR . . . .
H73B H 0.0657 0.1769 0.6624 0.094 Uiso 1 1 calc GR . . . .
H73C H 0.1066 0.1725 0.5946 0.094 Uiso 1 1 calc GR . . . .
C64 C 0.4515(6) 0.2730(5) 0.6514(4) 0.049(2) Uani 1 1 d . . . . .
H64A H 0.4244 0.2214 0.6675 0.074 Uiso 1 1 calc GR . . . .
H64B H 0.4751 0.2817 0.6896 0.074 Uiso 1 1 calc GR . . . .
H64C H 0.5085 0.2784 0.6200 0.074 Uiso 1 1 calc GR . . . .
C240 C 0.4402(5) 0.3876(4) 0.0055(4) 0.0344(19) Uani 1 1 d . . . . .
H24A H 0.5123 0.4008 -0.0004 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.4170 0.3828 -0.0346 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.4313 0.3390 0.0448 0.052 Uiso 1 1 calc GR . . . .
C65 C 0.1670(7) 0.3296(5) 0.4330(4) 0.058(3) Uani 1 1 d . . . . .
H65A H 0.2216 0.3037 0.4187 0.087 Uiso 1 1 calc GR . . . .
H65B H 0.1299 0.3647 0.3937 0.087 Uiso 1 1 calc GR . . . .
H65C H 0.1203 0.2916 0.4640 0.087 Uiso 1 1 calc GR . . . .
C220 C 0.2521(6) 0.6472(4) -0.0966(4) 0.039(2) Uani 1 1 d . . . . .
C222 C 0.2980(7) 0.7212(5) -0.0961(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.2761 0.7260 -0.0548 0.084 Uiso 1 1 calc GR . . . .
H22B H 0.2741 0.7660 -0.1351 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.3723 0.7179 -0.0980 0.084 Uiso 1 1 calc GR . . . .
C321 C 0.7206(6) 0.3276(4) 0.5318(4) 0.044(2) Uani 1 1 d . . . . .
H32G H 0.7537 0.3650 0.4912 0.067 Uiso 1 1 calc GR . . . .
H32H H 0.7437 0.3343 0.5711 0.067 Uiso 1 1 calc GR . . . .
H32I H 0.6468 0.3353 0.5285 0.067 Uiso 1 1 calc GR . . . .
C422 C 0.2616(7) 0.0101(4) 0.5158(4) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.3140 -0.0199 0.5045 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.2136 -0.0243 0.5489 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.2935 0.0420 0.5347 0.072 Uiso 1 1 calc GR . . . .
C420 C 0.2040(6) 0.0621(4) 0.4513(4) 0.039(2) Uani 1 1 d . . . . .
C223 C 0.1332(6) 0.6556(5) -0.0994(4) 0.050(2) Uani 1 1 d . . . . .
H22D H 0.1042 0.6083 -0.0971 0.075 Uiso 1 1 calc GR . . . .
H22E H 0.1139 0.6981 -0.1416 0.075 Uiso 1 1 calc GR . . . .
H22F H 0.1072 0.6656 -0.0614 0.075 Uiso 1 1 calc GR . . . .
C61 C 0.1420(8) 0.8656(5) -0.0146(5) 0.076(3) Uani 1 1 d . . . . .
H61A H 0.1502 0.8557 0.0326 0.115 Uiso 1 1 calc GR . . . .
H61B H 0.1524 0.9199 -0.0428 0.115 Uiso 1 1 calc GR . . . .
H61C H 0.1921 0.8351 -0.0273 0.115 Uiso 1 1 calc GR . . . .
C58 C -0.1557(7) 0.7058(5) -0.0669(4) 0.061(3) Uani 1 1 d . . . . .
H58A H -0.1855 0.7575 -0.0868 0.091 Uiso 1 1 calc GR . . . .
H58B H -0.2070 0.6687 -0.0639 0.091 Uiso 1 1 calc GR . . . .
H58C H -0.0982 0.7023 -0.0950 0.091 Uiso 1 1 calc GR . . . .
C70 C 0.3901(7) -0.0652(4) 0.6960(5) 0.054(2) Uani 1 1 d . . . . .
H70A H 0.3519 -0.0795 0.7385 0.081 Uiso 1 1 calc GR . . . .
H70B H 0.4495 -0.0992 0.7029 0.081 Uiso 1 1 calc GR . . . .
H70C H 0.3465 -0.0697 0.6625 0.081 Uiso 1 1 calc GR . . . .
C423 C 0.1470(7) 0.0088(5) 0.4263(4) 0.059(3) Uani 1 1 d . . . . .
H42D H 0.1077 0.0401 0.3866 0.088 Uiso 1 1 calc GR . . . .
H42E H 0.1009 -0.0241 0.4620 0.088 Uiso 1 1 calc GR . . . .
H42F H 0.1966 -0.0228 0.4147 0.088 Uiso 1 1 calc GR . . . .
C72 C 0.1442(7) 0.0063(5) 0.6954(5) 0.076(3) Uani 1 1 d . . . . .
H72A H 0.1398 0.0046 0.6515 0.114 Uiso 1 1 calc GR . . . .
H72B H 0.0755 0.0082 0.7134 0.114 Uiso 1 1 calc GR . . . .
H72C H 0.1803 -0.0394 0.7263 0.114 Uiso 1 1 calc GR . . . .
C54 C 0.3736(7) 0.8270(6) 0.1639(6) 0.075(3) Uani 1 1 d . . . . .
H54A H 0.3484 0.8711 0.1249 0.112 Uiso 1 1 calc GR . . . .
H54B H 0.4481 0.8270 0.1632 0.112 Uiso 1 1 calc GR . . . .
H54C H 0.3477 0.8298 0.2052 0.112 Uiso 1 1 calc GR . . . .
C221 C 0.2888(8) 0.6425(5) -0.1629(4) 0.068(3) Uani 1 1 d . . . . .
H22G H 0.3631 0.6375 -0.1635 0.102 Uiso 1 1 calc GR . . . .
H22H H 0.2676 0.6890 -0.2013 0.102 Uiso 1 1 calc GR . . . .
H22I H 0.2589 0.5980 -0.1658 0.102 Uiso 1 1 calc GR . . . .
C421 C 0.1198(6) 0.1099(5) 0.4697(4) 0.051(2) Uani 1 1 d . . . . .
H42G H 0.1519 0.1442 0.4858 0.077 Uiso 1 1 calc GR . . . .
H42H H 0.0746 0.0753 0.5050 0.077 Uiso 1 1 calc GR . . . .
H42I H 0.0803 0.1401 0.4298 0.077 Uiso 1 1 calc GR . . . .
C53 C 0.3743(7) 0.6527(6) 0.2397(5) 0.069(3) Uani 1 1 d . . . . .
H53A H 0.3559 0.6626 0.2790 0.104 Uiso 1 1 calc GR . . . .
H53B H 0.4483 0.6472 0.2369 0.104 Uiso 1 1 calc GR . . . .
H53C H 0.3425 0.6055 0.2439 0.104 Uiso 1 1 calc GR . . . .
C60 C -0.0002(10) 0.8670(6) -0.1206(5) 0.095(4) Uani 1 1 d . . . . .
H60A H 0.0294 0.8263 -0.1315 0.143 Uiso 1 1 calc GR . . . .
H60B H 0.0372 0.9143 -0.1451 0.143 Uiso 1 1 calc GR . . . .
H60C H -0.0716 0.8753 -0.1335 0.143 Uiso 1 1 calc GR . . . .
C66 C 0.2965(9) 0.4683(5) 0.4116(5) 0.086(4) Uani 1 1 d . . . . .
H66A H 0.3168 0.5029 0.4312 0.129 Uiso 1 1 calc GR . . . .
H66B H 0.2529 0.4960 0.3732 0.129 Uiso 1 1 calc GR . . . .
H66C H 0.3571 0.4486 0.3965 0.129 Uiso 1 1 calc GR . . . .
C50 C 0.1302(8) 0.7096(6) 0.2959(5) 0.080(3) Uani 1 1 d . . . . .
H50A H 0.1310 0.6546 0.3081 0.120 Uiso 1 1 calc GR . . . .
H50B H 0.0750 0.7225 0.3207 0.120 Uiso 1 1 calc GR . . . .
H50C H 0.1953 0.7242 0.3073 0.120 Uiso 1 1 calc GR . . . .
C59 C -0.0868(9) 0.8998(5) -0.0031(6) 0.099(4) Uani 1 1 d . . . . .
H59A H -0.1559 0.8875 -0.0101 0.148 Uiso 1 1 calc GR . . . .
H59B H -0.0743 0.9539 -0.0312 0.148 Uiso 1 1 calc GR . . . .
H59C H -0.0791 0.8896 0.0442 0.148 Uiso 1 1 calc GR . . . .
C52 C 0.1085(8) 0.8699(6) 0.1809(6) 0.090(4) Uani 1 1 d . . . . .
H52A H 0.1737 0.8840 0.1925 0.136 Uiso 1 1 calc GR . . . .
H52B H 0.0535 0.8819 0.2063 0.136 Uiso 1 1 calc GR . . . .
H52C H 0.0976 0.8985 0.1327 0.136 Uiso 1 1 calc GR . . . .
C67 C 0.1147(9) 0.4258(7) 0.5131(5) 0.100(4) Uani 1 1 d . . . . .
H67A H 0.0772 0.3837 0.5475 0.149 Uiso 1 1 calc GR . . . .
H67B H 0.0689 0.4565 0.4770 0.149 Uiso 1 1 calc GR . . . .
H67C H 0.1423 0.4579 0.5333 0.149 Uiso 1 1 calc GR . . . .
C62 C 0.2467(9) 0.3334(7) 0.6757(5) 0.097(4) Uani 1 1 d . . . . .
H62A H 0.1901 0.3694 0.6565 0.145 Uiso 1 1 calc GR . . . .
H62B H 0.2768 0.3433 0.7116 0.145 Uiso 1 1 calc GR . . . .
H62C H 0.2216 0.2811 0.6941 0.145 Uiso 1 1 calc GR . . . .
C71 C 0.2323(8) 0.0919(6) 0.7734(4) 0.083(4) Uani 1 1 d . . . . .
H71A H 0.2700 0.0453 0.8010 0.124 Uiso 1 1 calc GR . . . .
H71B H 0.1652 0.0919 0.7941 0.124 Uiso 1 1 calc GR . . . .
H71C H 0.2698 0.1366 0.7699 0.124 Uiso 1 1 calc GR . . . .
C63 C 0.4036(12) 0.4433(6) 0.5782(6) 0.130(6) Uani 1 1 d . . . . .
H63A H 0.4557 0.4502 0.5432 0.195 Uiso 1 1 calc GR . . . .
H63B H 0.4345 0.4482 0.6163 0.195 Uiso 1 1 calc GR . . . .
H63C H 0.3500 0.4823 0.5600 0.195 Uiso 1 1 calc GR . . . .
C3S C 0.4978(14) 1.0239(8) 0.0215(8) 0.157(8) Uani 1 1 d D . . . .
H3SA H 0.5063 0.9875 0.0689 0.189 Uiso 1 1 calc R . . . .
H3SB H 0.5582 1.0568 0.0085 0.189 Uiso 1 1 calc R . . . .
C1S C 0.421(2) 1.1115(11) 0.0685(8) 0.253(14) Uani 1 1 d D . . . .
H1SA H 0.3903 1.1629 0.0490 0.379 Uiso 1 1 calc GR . . . .
H1SB H 0.4930 1.1149 0.0762 0.379 Uiso 1 1 calc GR . . . .
H1SC H 0.3863 1.0810 0.1113 0.379 Uiso 1 1 calc GR . . . .
C2S C 0.4094(18) 1.0733(11) 0.0198(10) 0.233(11) Uani 1 1 d D . . . .
H2SA H 0.3472 1.0424 0.0321 0.280 Uiso 1 1 calc R . . . .
H2SB H 0.4018 1.1133 -0.0264 0.280 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 Si3 3.343(2) . ?
U1 Si1 3.286(2) . ?
U1 O1 2.130(4) . ?
U1 O2 2.110(4) . ?
U1 N2 2.254(6) . ?
U1 N1 2.265(5) . ?
U2 Si7 3.315(2) . ?
U2 Si5 3.281(2) . ?
U2 O4 2.112(4) . ?
U2 O3 2.139(5) . ?
U2 N4 2.264(6) . ?
U2 N3 2.228(5) . ?
Si7 N4 1.733(6) . ?
Si7 C69 1.881(8) . ?
Si7 C68 1.860(8) . ?
Si7 C70 1.863(8) . ?
Si3 N2 1.734(6) . ?
Si3 C57 1.872(8) . ?
Si3 C56 1.870(8) . ?
Si3 C58 1.857(8) . ?
Si2 N1 1.727(6) . ?
Si2 C55 1.874(8) . ?
Si2 C54 1.867(8) . ?
Si2 C53 1.861(9) . ?
Si8 N4 1.735(6) . ?
Si8 C73 1.875(8) . ?
Si8 C72 1.881(9) . ?
Si8 C71 1.869(9) . ?
Si4 N2 1.731(6) . ?
Si4 C61 1.871(9) . ?
Si4 C60 1.857(9) . ?
Si4 C59 1.863(10) . ?
Si1 N1 1.723(6) . ?
Si1 C51 1.877(8) . ?
Si1 C50 1.849(9) . ?
Si1 C52 1.872(9) . ?
Si6 N3 1.738(6) . ?
Si6 C65 1.862(8) . ?
Si6 C66 1.865(11) . ?
Si6 C67 1.873(9) . ?
Si5 N3 1.740(6) . ?
Si5 C64 1.867(8) . ?
Si5 C62 1.881(10) . ?
Si5 C63 1.838(11) . ?
O1 C11 1.372(7) . ?
O2 C21 1.363(7) . ?
O4 C41 1.374(7) . ?
O3 C31 1.381(8) . ?
C1 H1 0.9800 . ?
C1 C16 1.527(9) . ?
C1 C2 1.549(8) . ?
C1 C26 1.546(8) . ?
C16 C11 1.413(8) . ?
C16 C15 1.398(8) . ?
C12 C11 1.416(9) . ?
C12 C120 1.544(8) . ?
C12 C13 1.379(9) . ?
C36 C8 1.526(8) . ?
C36 C31 1.406(9) . ?
C36 C35 1.390(9) . ?
C4 C8 1.520(9) . ?
C4 C3 1.391(8) . ?
C4 C5 1.396(9) . ?
C2 C3 1.382(8) . ?
C2 C7 1.381(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.394(9) . ?
C45 C44 1.369(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(8) . ?
C25 C24 1.377(9) . ?
C26 C21 1.397(9) . ?
C8 H8 0.9800 . ?
C8 C46 1.530(9) . ?
C31 C32 1.410(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(9) . ?
C3 H3 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C46 C41 1.401(9) . ?
C24 C23 1.373(9) . ?
C24 C240 1.493(9) . ?
C120 C123 1.526(9) . ?
C120 C122 1.548(9) . ?
C120 C121 1.539(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(9) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C14 C15 1.377(9) . ?
C14 C13 1.393(9) . ?
C14 C140 1.510(9) . ?
C21 C22 1.416(9) . ?
C44 C43 1.379(10) . ?
C44 C440 1.518(9) . ?
C41 C42 1.402(9) . ?
C42 C43 1.390(9) . ?
C42 C420 1.529(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(9) . ?
C22 C23 1.387(9) . ?
C22 C220 1.533(10) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C43 H43 0.9300 . ?
C13 H13 0.9300 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C32 C320 1.542(9) . ?
C32 C33 1.375(9) . ?
C34 C340 1.506(9) . ?
C34 C33 1.392(9) . ?
C322 H32A 0.9600 . ?
C322 H32B 0.9600 . ?
C322 H32C 0.9600 . ?
C322 C320 1.528(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C440 H44A 0.9600 . ?
C440 H44B 0.9600 . ?
C440 H44C 0.9600 . ?
C23 H23 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C121 H12G 0.9600 . ?
C121 H12H 0.9600 . ?
C121 H12I 0.9600 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C340 H34A 0.9600 . ?
C340 H34B 0.9600 . ?
C340 H34C 0.9600 . ?
C323 H32D 0.9600 . ?
C323 H32E 0.9600 . ?
C323 H32F 0.9600 . ?
C323 C320 1.525(10) . ?
C320 C321 1.542(10) . ?
C33 H33 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C220 C222 1.537(11) . ?
C220 C223 1.539(10) . ?
C220 C221 1.524(10) . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C321 H32G 0.9600 . ?
C321 H32H 0.9600 . ?
C321 H32I 0.9600 . ?
C422 H42A 0.9600 . ?
C422 H42B 0.9600 . ?
C422 H42C 0.9600 . ?
C422 C420 1.524(11) . ?
C420 C423 1.534(10) . ?
C420 C421 1.538(10) . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C423 H42D 0.9600 . ?
C423 H42E 0.9600 . ?
C423 H42F 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C221 H22G 0.9600 . ?
C221 H22H 0.9600 . ?
C221 H22I 0.9600 . ?
C421 H42G 0.9600 . ?
C421 H42H 0.9600 . ?
C421 H42I 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C3S C3S 1.54(3) 2_675 ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C2S 1.443(16) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S C2S 1.509(18) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 U1 Si3 115.12(6) . . ?
O1 U1 Si3 101.33(12) . . ?
O1 U1 Si1 87.90(12) . . ?
O1 U1 N2 127.92(19) . . ?
O1 U1 N1 96.68(19) . . ?
O2 U1 Si3 98.14(12) . . ?
O2 U1 Si1 144.62(13) . . ?
O2 U1 O1 97.46(16) . . ?
O2 U1 N2 101.72(18) . . ?
O2 U1 N1 115.30(19) . . ?
N2 U1 Si3 28.45(15) . . ?
N2 U1 Si1 102.24(14) . . ?
N2 U1 N1 117.0(2) . . ?
N1 U1 Si3 139.38(16) . . ?
N1 U1 Si1 29.48(16) . . ?
Si5 U2 Si7 113.30(6) . . ?
O4 U2 Si7 97.28(13) . . ?
O4 U2 Si5 145.10(13) . . ?
O4 U2 O3 98.81(16) . . ?
O4 U2 N4 100.55(19) . . ?
O4 U2 N3 115.4(2) . . ?
O3 U2 Si7 102.85(13) . . ?
O3 U2 Si5 90.67(13) . . ?
O3 U2 N4 129.92(19) . . ?
O3 U2 N3 98.6(2) . . ?
N4 U2 Si7 29.12(15) . . ?
N4 U2 Si5 98.68(15) . . ?
N3 U2 Si7 137.26(16) . . ?
N3 U2 Si5 29.68(16) . . ?
N3 U2 N4 113.4(2) . . ?
N4 Si7 U2 39.5(2) . . ?
N4 Si7 C69 107.3(3) . . ?
N4 Si7 C68 111.8(3) . . ?
N4 Si7 C70 115.0(3) . . ?
C69 Si7 U2 70.5(2) . . ?
C68 Si7 U2 111.2(3) . . ?
C68 Si7 C69 108.6(4) . . ?
C68 Si7 C70 107.7(4) . . ?
C70 Si7 U2 139.8(3) . . ?
C70 Si7 C69 106.0(4) . . ?
N2 Si3 U1 38.27(19) . . ?
N2 Si3 C57 107.7(3) . . ?
N2 Si3 C56 111.1(3) . . ?
N2 Si3 C58 115.6(4) . . ?
C57 Si3 U1 72.1(3) . . ?
C56 Si3 U1 111.3(3) . . ?
C56 Si3 C57 109.5(4) . . ?
C58 Si3 U1 139.9(3) . . ?
C58 Si3 C57 105.5(4) . . ?
C58 Si3 C56 107.1(4) . . ?
N1 Si2 C55 108.6(3) . . ?
N1 Si2 C54 112.4(4) . . ?
N1 Si2 C53 111.6(4) . . ?
C54 Si2 C55 107.8(4) . . ?
C53 Si2 C55 109.2(4) . . ?
C53 Si2 C54 107.2(5) . . ?
N4 Si8 C73 109.3(3) . . ?
N4 Si8 C72 114.3(4) . . ?
N4 Si8 C71 111.4(4) . . ?
C73 Si8 C72 103.5(5) . . ?
C71 Si8 C73 110.2(4) . . ?
C71 Si8 C72 107.8(5) . . ?
N2 Si4 C61 108.2(4) . . ?
N2 Si4 C60 114.8(4) . . ?
N2 Si4 C59 112.1(4) . . ?
C60 Si4 C61 105.0(5) . . ?
C60 Si4 C59 108.0(5) . . ?
C59 Si4 C61 108.4(5) . . ?
N1 Si1 U1 40.30(19) . . ?
N1 Si1 C51 108.0(3) . . ?
N1 Si1 C50 113.2(4) . . ?
N1 Si1 C52 114.3(4) . . ?
C51 Si1 U1 67.9(2) . . ?
C50 Si1 U1 121.1(3) . . ?
C50 Si1 C51 106.1(4) . . ?
C50 Si1 C52 108.3(5) . . ?
C52 Si1 U1 130.1(4) . . ?
C52 Si1 C51 106.4(4) . . ?
N3 Si6 C65 108.9(3) . . ?
N3 Si6 C66 112.0(4) . . ?
N3 Si6 C67 111.3(4) . . ?
C65 Si6 C66 107.7(4) . . ?
C65 Si6 C67 108.3(5) . . ?
C66 Si6 C67 108.6(5) . . ?
N3 Si5 U2 39.35(19) . . ?
N3 Si5 C64 106.9(3) . . ?
N3 Si5 C62 113.4(4) . . ?
N3 Si5 C63 115.0(4) . . ?
C64 Si5 U2 67.7(2) . . ?
C64 Si5 C62 104.6(4) . . ?
C62 Si5 U2 120.0(4) . . ?
C63 Si5 U2 130.8(4) . . ?
C63 Si5 C64 107.4(5) . . ?
C63 Si5 C62 108.8(6) . . ?
C11 O1 U1 141.5(4) . . ?
C21 O2 U1 157.1(4) . . ?
C41 O4 U2 157.1(4) . . ?
C31 O3 U2 138.5(4) . . ?
Si7 N4 U2 111.4(3) . . ?
Si7 N4 Si8 124.2(3) . . ?
Si8 N4 U2 124.4(3) . . ?
Si3 N2 U1 113.3(3) . . ?
Si4 N2 U1 121.4(3) . . ?
Si4 N2 Si3 125.4(4) . . ?
Si6 N3 U2 125.6(3) . . ?
Si6 N3 Si5 123.0(3) . . ?
Si5 N3 U2 111.0(3) . . ?
C16 C1 H1 106.4 . . ?
C16 C1 C2 114.3(5) . . ?
C16 C1 C26 111.5(5) . . ?
C2 C1 H1 106.4 . . ?
C26 C1 H1 106.4 . . ?
C26 C1 C2 111.1(5) . . ?
C11 C16 C1 121.5(6) . . ?
C15 C16 C1 120.3(5) . . ?
C15 C16 C11 118.2(6) . . ?
Si2 N1 U1 125.2(3) . . ?
Si1 N1 U1 110.2(3) . . ?
Si1 N1 Si2 122.9(3) . . ?
C11 C12 C120 121.7(6) . . ?
C13 C12 C11 117.0(6) . . ?
C13 C12 C120 121.2(6) . . ?
C31 C36 C8 121.9(6) . . ?
C35 C36 C8 119.8(6) . . ?
C35 C36 C31 118.2(6) . . ?
C3 C4 C8 120.0(6) . . ?
C3 C4 C5 117.5(6) . . ?
C5 C4 C8 122.5(6) . . ?
C3 C2 C1 124.5(6) . . ?
C7 C2 C1 117.7(6) . . ?
C7 C2 C3 117.7(6) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 121.9(6) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(6) . . ?
C25 C26 C1 120.0(6) . . ?
C25 C26 C21 119.9(6) . . ?
C21 C26 C1 120.1(5) . . ?
C36 C8 H8 106.3 . . ?
C36 C8 C46 111.4(5) . . ?
C4 C8 C36 114.0(5) . . ?
C4 C8 H8 106.3 . . ?
C4 C8 C46 112.1(5) . . ?
C46 C8 H8 106.3 . . ?
O3 C31 C36 118.3(6) . . ?
O3 C31 C32 121.2(6) . . ?
C36 C31 C32 120.5(6) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 C36 122.7(6) . . ?
C34 C35 H35 118.6 . . ?
C4 C3 H3 118.6 . . ?
C2 C3 C4 122.7(6) . . ?
C2 C3 H3 118.6 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C46 C8 120.2(6) . . ?
C45 C46 C41 118.3(6) . . ?
C41 C46 C8 121.5(6) . . ?
C25 C24 C240 121.3(6) . . ?
C23 C24 C25 116.6(6) . . ?
C23 C24 C240 122.0(6) . . ?
O1 C11 C16 118.4(6) . . ?
O1 C11 C12 121.1(6) . . ?
C16 C11 C12 120.4(6) . . ?
C12 C120 C122 109.5(5) . . ?
C123 C120 C12 111.4(6) . . ?
C123 C120 C122 110.0(5) . . ?
C123 C120 C121 106.9(6) . . ?
C121 C120 C12 111.4(6) . . ?
C121 C120 C122 107.5(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C120 C123 H12A 109.5 . . ?
C120 C123 H12B 109.5 . . ?
C120 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C15 C14 C13 117.4(6) . . ?
C15 C14 C140 121.9(6) . . ?
C13 C14 C140 120.7(6) . . ?
O2 C21 C26 118.7(6) . . ?
O2 C21 C22 121.4(6) . . ?
C26 C21 C22 119.9(6) . . ?
C45 C44 C43 117.8(6) . . ?
C45 C44 C440 120.5(7) . . ?
C43 C44 C440 121.7(6) . . ?
O4 C41 C46 117.0(6) . . ?
O4 C41 C42 121.3(6) . . ?
C46 C41 C42 121.7(6) . . ?
C41 C42 C420 122.5(6) . . ?
C43 C42 C41 116.0(6) . . ?
C43 C42 C420 121.5(6) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
C21 C22 C220 122.6(6) . . ?
C23 C22 C21 116.3(6) . . ?
C23 C22 C220 121.1(6) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.3(6) . . ?
C14 C15 H15 118.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.9 . . ?
C44 C43 C42 124.2(7) . . ?
C44 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
C12 C13 C14 124.0(6) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si7 C69 H69A 109.5 . . ?
Si7 C69 H69B 109.5 . . ?
Si7 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C31 C32 C320 122.0(6) . . ?
C33 C32 C31 117.2(6) . . ?
C33 C32 C320 120.7(6) . . ?
C35 C34 C340 121.9(6) . . ?
C35 C34 C33 116.7(6) . . ?
C33 C34 C340 121.3(6) . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C320 C322 H32A 109.5 . . ?
C320 C322 H32B 109.5 . . ?
C320 C322 H32C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C440 H44A 109.5 . . ?
C44 C440 H44B 109.5 . . ?
C44 C440 H44C 109.5 . . ?
H44A C440 H44B 109.5 . . ?
H44A C440 H44C 109.5 . . ?
H44B C440 H44C 109.5 . . ?
C24 C23 C22 125.2(6) . . ?
C24 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
Si7 C68 H68A 109.5 . . ?
Si7 C68 H68B 109.5 . . ?
Si7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C120 C121 H12G 109.5 . . ?
C120 C121 H12H 109.5 . . ?
C120 C121 H12I 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C14 C140 H14A 109.5 . . ?
C14 C140 H14B 109.5 . . ?
C14 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C34 C340 H34A 109.5 . . ?
C34 C340 H34B 109.5 . . ?
C34 C340 H34C 109.5 . . ?
H34A C340 H34B 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C320 C323 H32D 109.5 . . ?
C320 C323 H32E 109.5 . . ?
C320 C323 H32F 109.5 . . ?
C322 C320 C32 111.9(6) . . ?
C322 C320 C321 110.2(6) . . ?
C323 C320 C32 112.0(6) . . ?
C323 C320 C322 107.1(6) . . ?
C323 C320 C321 107.3(6) . . ?
C321 C320 C32 108.3(6) . . ?
C32 C33 C34 124.1(6) . . ?
C32 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
Si8 C73 H73A 109.5 . . ?
Si8 C73 H73B 109.5 . . ?
Si8 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si5 C64 H64A 109.5 . . ?
Si5 C64 H64B 109.5 . . ?
Si5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C24 C240 H24A 109.5 . . ?
C24 C240 H24B 109.5 . . ?
C24 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
Si6 C65 H65A 109.5 . . ?
Si6 C65 H65B 109.5 . . ?
Si6 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C22 C220 C222 110.0(6) . . ?
C22 C220 C223 110.8(6) . . ?
C222 C220 C223 109.4(6) . . ?
C221 C220 C22 112.6(6) . . ?
C221 C220 C222 107.4(7) . . ?
C221 C220 C223 106.6(7) . . ?
C220 C222 H22A 109.5 . . ?
C220 C222 H22B 109.5 . . ?
C220 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C320 C321 H32G 109.5 . . ?
C320 C321 H32H 109.5 . . ?
C320 C321 H32I 109.5 . . ?
H32G C321 H32H 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C420 C422 H42A 109.5 . . ?
C420 C422 H42B 109.5 . . ?
C420 C422 H42C 109.5 . . ?
C42 C420 C423 112.8(6) . . ?
C42 C420 C421 108.8(6) . . ?
C422 C420 C42 111.6(6) . . ?
C422 C420 C423 107.7(7) . . ?
C422 C420 C421 109.3(7) . . ?
C423 C420 C421 106.4(7) . . ?
C220 C223 H22D 109.5 . . ?
C220 C223 H22E 109.5 . . ?
C220 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C58 H58A 109.5 . . ?
Si3 C58 H58B 109.5 . . ?
Si3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C420 C423 H42D 109.5 . . ?
C420 C423 H42E 109.5 . . ?
C420 C423 H42F 109.5 . . ?
H42D C423 H42E 109.5 . . ?
H42D C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
Si8 C72 H72A 109.5 . . ?
Si8 C72 H72B 109.5 . . ?
Si8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C220 C221 H22G 109.5 . . ?
C220 C221 H22H 109.5 . . ?
C220 C221 H22I 109.5 . . ?
H22G C221 H22H 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
C420 C421 H42G 109.5 . . ?
C420 C421 H42H 109.5 . . ?
C420 C421 H42I 109.5 . . ?
H42G C421 H42H 109.5 . . ?
H42G C421 H42I 109.5 . . ?
H42H C421 H42I 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si6 C66 H66A 109.5 . . ?
Si6 C66 H66B 109.5 . . ?
Si6 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C67 H67A 109.5 . . ?
Si6 C67 H67B 109.5 . . ?
Si6 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si5 C62 H62A 109.5 . . ?
Si5 C62 H62B 109.5 . . ?
Si5 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si8 C71 H71A 109.5 . . ?
Si8 C71 H71B 109.5 . . ?
Si8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si5 C63 H63A 109.5 . . ?
Si5 C63 H63B 109.5 . . ?
Si5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C3S C3S H3SA 107.0 2_675 . ?
C3S C3S H3SB 107.0 2_675 . ?
H3SA C3S H3SB 106.7 . . ?
C2S C3S C3S 121(2) . 2_675 ?
C2S C3S H3SA 107.0 . . ?
C2S C3S H3SB 107.0 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C2S C1S 112(2) . . ?
C3S C2S H2SA 109.3 . . ?
C3S C2S H2SB 109.3 . . ?
C1S C2S H2SA 109.3 . . ?
C1S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 107.9 . . ?

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 Si3 N2 Si4 179.8(6) . . . . ?
U1 Si1 N1 Si2 -165.7(6) . . . . ?
U1 O1 C11 C16 49.1(9) . . . . ?
U1 O1 C11 C12 -130.5(6) . . . . ?
U1 O2 C21 C26 -21.1(14) . . . . ?
U1 O2 C21 C22 158.1(8) . . . . ?
U2 Si7 N4 Si8 178.4(6) . . . . ?
U2 Si5 N3 Si6 -173.4(7) . . . . ?
U2 O4 C41 C46 -12.0(14) . . . . ?
U2 O4 C41 C42 167.6(7) . . . . ?
U2 O3 C31 C36 48.5(9) . . . . ?
U2 O3 C31 C32 -130.3(6) . . . . ?
O2 C21 C22 C23 -178.2(6) . . . . ?
O2 C21 C22 C220 3.7(10) . . . . ?
O4 C41 C42 C43 -177.8(6) . . . . ?
O4 C41 C42 C420 3.0(10) . . . . ?
O3 C31 C32 C320 -14.0(10) . . . . ?
O3 C31 C32 C33 170.0(6) . . . . ?
C1 C16 C11 O1 13.1(9) . . . . ?
C1 C16 C11 C12 -167.3(6) . . . . ?
C1 C16 C15 C14 172.7(6) . . . . ?
C1 C2 C3 C4 176.1(5) . . . . ?
C1 C2 C7 C6 179.5(6) . . . . ?
C1 C26 C21 O2 -0.7(9) . . . . ?
C1 C26 C21 C22 -179.9(6) . . . . ?
C16 C1 C2 C3 8.7(8) . . . . ?
C16 C1 C2 C7 -173.7(5) . . . . ?
C16 C1 C26 C25 -88.5(7) . . . . ?
C16 C1 C26 C21 91.8(7) . . . . ?
C36 C8 C46 C45 -90.1(7) . . . . ?
C36 C8 C46 C41 89.4(7) . . . . ?
C36 C31 C32 C320 167.2(6) . . . . ?
C36 C31 C32 C33 -8.8(10) . . . . ?
C36 C35 C34 C340 178.7(6) . . . . ?
C36 C35 C34 C33 -3.0(10) . . . . ?
C4 C8 C46 C45 38.9(8) . . . . ?
C4 C8 C46 C41 -141.6(6) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C2 C1 C16 C11 115.1(6) . . . . ?
C2 C1 C16 C15 -62.3(7) . . . . ?
C2 C1 C26 C25 40.3(8) . . . . ?
C2 C1 C26 C21 -139.4(6) . . . . ?
C2 C7 C6 C5 4.0(10) . . . . ?
C45 C46 C41 O4 179.2(5) . . . . ?
C45 C46 C41 C42 -0.4(9) . . . . ?
C45 C44 C43 C42 0.9(10) . . . . ?
C25 C26 C21 O2 179.6(6) . . . . ?
C25 C26 C21 C22 0.4(9) . . . . ?
C25 C24 C23 C22 -0.3(10) . . . . ?
C26 C1 C16 C11 -117.8(6) . . . . ?
C26 C1 C16 C15 64.8(7) . . . . ?
C26 C1 C2 C3 -118.6(6) . . . . ?
C26 C1 C2 C7 59.0(7) . . . . ?
C26 C25 C24 C23 1.7(10) . . . . ?
C26 C25 C24 C240 -179.7(6) . . . . ?
C26 C21 C22 C23 1.0(10) . . . . ?
C26 C21 C22 C220 -177.2(6) . . . . ?
C8 C36 C31 O3 14.0(9) . . . . ?
C8 C36 C31 C32 -167.2(6) . . . . ?
C8 C36 C35 C34 173.3(6) . . . . ?
C8 C4 C3 C2 -178.0(5) . . . . ?
C8 C4 C5 C6 179.4(6) . . . . ?
C8 C46 C41 O4 -0.3(9) . . . . ?
C8 C46 C41 C42 -179.9(6) . . . . ?
C31 C36 C8 C4 111.4(7) . . . . ?
C31 C36 C8 C46 -120.6(7) . . . . ?
C31 C36 C35 C34 -2.7(10) . . . . ?
C31 C32 C320 C322 68.1(9) . . . . ?
C31 C32 C320 C323 -171.7(7) . . . . ?
C31 C32 C320 C321 -53.5(9) . . . . ?
C31 C32 C33 C34 3.0(10) . . . . ?
C35 C36 C8 C4 -64.5(8) . . . . ?
C35 C36 C8 C46 63.5(8) . . . . ?
C35 C36 C31 O3 -170.1(6) . . . . ?
C35 C36 C31 C32 8.8(10) . . . . ?
C35 C34 C33 C32 2.9(10) . . . . ?
C3 C4 C8 C36 168.5(5) . . . . ?
C3 C4 C8 C46 40.9(8) . . . . ?
C3 C4 C5 C6 -2.9(9) . . . . ?
C3 C2 C7 C6 -2.7(9) . . . . ?
C51 Si1 N1 U1 -5.9(4) . . . . ?
C51 Si1 N1 Si2 -171.7(4) . . . . ?
C46 C45 C44 C43 0.6(10) . . . . ?
C46 C45 C44 C440 179.4(6) . . . . ?
C46 C41 C42 C43 1.8(9) . . . . ?
C46 C41 C42 C420 -177.4(6) . . . . ?
C24 C25 C26 C1 178.4(6) . . . . ?
C24 C25 C26 C21 -1.8(10) . . . . ?
C11 C16 C15 C14 -4.7(9) . . . . ?
C11 C12 C120 C123 70.2(8) . . . . ?
C11 C12 C120 C122 -51.8(8) . . . . ?
C11 C12 C120 C121 -170.6(6) . . . . ?
C11 C12 C13 C14 1.6(10) . . . . ?
C120 C12 C11 O1 -11.6(9) . . . . ?
C120 C12 C11 C16 168.8(6) . . . . ?
C120 C12 C13 C14 -175.8(6) . . . . ?
C5 C4 C8 C36 -13.8(8) . . . . ?
C5 C4 C8 C46 -141.5(6) . . . . ?
C5 C4 C3 C2 4.3(9) . . . . ?
C21 C22 C23 C24 -1.1(11) . . . . ?
C21 C22 C220 C222 57.6(9) . . . . ?
C21 C22 C220 C223 -63.4(9) . . . . ?
C21 C22 C220 C221 177.3(7) . . . . ?
C44 C45 C46 C8 178.6(6) . . . . ?
C44 C45 C46 C41 -0.9(10) . . . . ?
C41 C42 C43 C44 -2.1(10) . . . . ?
C41 C42 C420 C422 -60.6(9) . . . . ?
C41 C42 C420 C423 178.0(7) . . . . ?
C41 C42 C420 C421 60.2(9) . . . . ?
C7 C2 C3 C4 -1.5(9) . . . . ?
C15 C16 C11 O1 -169.5(5) . . . . ?
C15 C16 C11 C12 10.1(9) . . . . ?
C15 C14 C13 C12 3.6(10) . . . . ?
C43 C42 C420 C422 120.3(7) . . . . ?
C43 C42 C420 C423 -1.2(10) . . . . ?
C43 C42 C420 C421 -119.0(7) . . . . ?
C13 C12 C11 O1 171.0(6) . . . . ?
C13 C12 C11 C16 -8.6(9) . . . . ?
C13 C12 C120 C123 -112.5(7) . . . . ?
C13 C12 C120 C122 125.5(7) . . . . ?
C13 C12 C120 C121 6.7(9) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C69 Si7 N4 U2 -21.8(4) . . . . ?
C69 Si7 N4 Si8 156.6(4) . . . . ?
C57 Si3 N2 U1 -22.1(4) . . . . ?
C57 Si3 N2 Si4 157.7(4) . . . . ?
C55 Si2 N1 U1 31.7(5) . . . . ?
C55 Si2 N1 Si1 -164.7(4) . . . . ?
C440 C44 C43 C42 -177.8(6) . . . . ?
C23 C22 C220 C222 -120.5(7) . . . . ?
C23 C22 C220 C223 118.5(7) . . . . ?
C23 C22 C220 C221 -0.8(11) . . . . ?
C68 Si7 N4 U2 97.3(4) . . . . ?
C68 Si7 N4 Si8 -84.4(5) . . . . ?
C140 C14 C15 C16 -179.6(6) . . . . ?
C140 C14 C13 C12 -178.7(6) . . . . ?
C56 Si3 N2 U1 97.9(4) . . . . ?
C56 Si3 N2 Si4 -82.3(5) . . . . ?
C340 C34 C33 C32 -178.8(6) . . . . ?
C320 C32 C33 C34 -173.1(6) . . . . ?
C33 C32 C320 C322 -116.1(7) . . . . ?
C33 C32 C320 C323 4.2(10) . . . . ?
C33 C32 C320 C321 122.3(7) . . . . ?
C73 Si8 N4 U2 7.1(5) . . . . ?
C73 Si8 N4 Si7 -171.0(4) . . . . ?
C64 Si5 N3 U2 5.4(5) . . . . ?
C64 Si5 N3 Si6 -168.1(4) . . . . ?
C240 C24 C23 C22 -178.8(7) . . . . ?
C65 Si6 N3 U2 22.6(5) . . . . ?
C65 Si6 N3 Si5 -165.0(5) . . . . ?
C220 C22 C23 C24 177.1(7) . . . . ?
C420 C42 C43 C44 177.1(7) . . . . ?
C61 Si4 N2 U1 10.0(5) . . . . ?
C61 Si4 N2 Si3 -169.8(5) . . . . ?
C58 Si3 N2 U1 -139.7(4) . . . . ?
C58 Si3 N2 Si4 40.1(6) . . . . ?
C70 Si7 N4 U2 -139.4(4) . . . . ?
C70 Si7 N4 Si8 39.0(6) . . . . ?
C72 Si8 N4 U2 122.6(5) . . . . ?
C72 Si8 N4 Si7 -55.6(6) . . . . ?
C54 Si2 N1 U1 150.9(4) . . . . ?
C54 Si2 N1 Si1 -45.5(6) . . . . ?
C53 Si2 N1 U1 -88.6(5) . . . . ?
C53 Si2 N1 Si1 75.0(5) . . . . ?
C60 Si4 N2 U1 126.8(5) . . . . ?
C60 Si4 N2 Si3 -52.9(6) . . . . ?
C66 Si6 N3 U2 -96.4(5) . . . . ?
C66 Si6 N3 Si5 76.1(5) . . . . ?
C50 Si1 N1 U1 111.3(4) . . . . ?
C50 Si1 N1 Si2 -54.5(6) . . . . ?
C59 Si4 N2 U1 -109.4(5) . . . . ?
C59 Si4 N2 Si3 70.8(6) . . . . ?
C52 Si1 N1 U1 -124.1(5) . . . . ?
C52 Si1 N1 Si2 70.1(6) . . . . ?
C67 Si6 N3 U2 141.8(5) . . . . ?
C67 Si6 N3 Si5 -45.8(7) . . . . ?
C62 Si5 N3 U2 -109.4(4) . . . . ?
C62 Si5 N3 Si6 77.2(6) . . . . ?
C71 Si8 N4 U2 -114.9(5) . . . . ?
C71 Si8 N4 Si7 67.0(5) . . . . ?
C63 Si5 N3 U2 124.6(6) . . . . ?
C63 Si5 N3 Si6 -48.9(7) . . . . ?
C3S C3S C2S C1S 177.5(18) 2_675 . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -4 -29 0.0377 -1.0000 -4.0001 -29.0001 -0.8726 -0.4820 0.0231
1 4 29 0.0377 1.0000 4.0001 29.0001 0.8726 0.4820 -0.0231
4 -25 -8 0.0115 4.0000 -25.0000 -8.0000 -0.0142 -0.0137 -0.9805
-4 25 8 0.0115 -4.0000 25.0000 8.0000 0.0142 0.0137 0.9805
18 6 -2 0.1557 18.0000 6.0000 -2.0000 -0.5915 0.8409 -0.0080
-18 -6 2 0.1557 -18.0000 -6.0000 2.0000 0.5915 -0.8409 0.0080

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15043
_database_code_depnum_ccdc_archive 'CCDC 1478891'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H67 N2 O2 Si4 U, 1.92(C3.13 H3.13)'
_chemical_formula_sum            'C44 H73 N2 O2 Si4 U'
_chemical_formula_weight         1012.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H62N4O4U2Si8
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'
Si Si 0.0817 0.0704 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.89502(11)
_cell_length_b                   17.73106(18)
_cell_length_c                   20.67049(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.3765(8)
_cell_angle_gamma                90
_cell_volume                     5077.81(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38407
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.4700
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.5367
_exptl_crystal_size_mid          0.3065
_exptl_crystal_size_min          0.1279
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  111.0000 -169.1318 96

#__ type_ start__ end____ width___ exp.time_
  2 omega -111.00  -34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632 -179.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069   57.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -37.0000 -180.0000 118

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega  -97.00    5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -57.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -99.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -99.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega  -46.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 11 omega   -3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  179.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   -3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069   57.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 14 omega -102.00  -62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -37.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega  -50.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -37.0000   60.0000 118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0184402000
_diffrn_orient_matrix_UB_12      -0.0346933000
_diffrn_orient_matrix_UB_13      -0.0108407000
_diffrn_orient_matrix_UB_21      -0.0435222000
_diffrn_orient_matrix_UB_22      -0.0061440000
_diffrn_orient_matrix_UB_23      -0.0195176000
_diffrn_orient_matrix_UB_31      0.0196599000
_diffrn_orient_matrix_UB_32      0.0189416000
_diffrn_orient_matrix_UB_33      -0.0261948000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10176
_reflns_number_total             11616
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         11616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.035
_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)+(0.0183P)²+2.5319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C6S)=Sof(H6S)=1-FVAR(1)
 Sof(C7S)=Sof(H7S)=FVAR(1)
 Sof(C5S)=Sof(H5S)=1-FVAR(2)
 Sof(C12S)=Sof(H12S)=FVAR(2)
 Sof(C4S)=Sof(H4S)=1-FVAR(3)
 Sof(C11S)=Sof(H11S)=FVAR(3)
 Sof(C3S)=Sof(H3S)=1-FVAR(4)
 Sof(C10S)=Sof(H10S)=FVAR(4)
 Sof(C2S)=Sof(H2S)=1-FVAR(5)
 Sof(C9S)=Sof(H9S)=FVAR(5)
 Sof(C1S)=Sof(H1S)=1-FVAR(6)
 Sof(C8S)=Sof(H8S)=FVAR(6)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C6(H6), C25(H25), C13(H13), C23(H23), C12S(H12S),
 C11S(H11S), C9S(H9S), C8S(H8S), C7S(H7S), C10S(H10S), C6S(H6S), C5S(H5S),
 C4S(H4S), C3S(H3S), C2S(H2S), C1S(H1S)
3.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C121(H12A,H12B,
 H12C), C122(H12D,H12E,H12F), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C),
 C123(H12G,H12H,H12I), C140(H14A,H14B,H14C), C54(H54A,H54B,H54C), C221(H22A,
 H22B,H22C), C52(H52A,H52B,H52C), C223(H22D,H22E,H22F), C59(H59A,H59B,H59C),
 C58(H58A,H58B,H58C), C51(H51A,H51B,H51C), C57(H57A,H57B,H57C), C240(H24A,H24B,
 H24C), C222(H22G,H22H,H22I), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.51437(2) 0.32047(2) 0.26821(2) 0.02028(3) Uani 1 1 d . . . . .
Si1 Si 0.61002(5) 0.50902(4) 0.29238(3) 0.03366(14) Uani 1 1 d . . . . .
Si3 Si 0.51373(5) 0.29804(4) 0.10324(3) 0.03709(15) Uani 1 1 d . . . . .
Si4 Si 0.43509(5) 0.16687(4) 0.17848(3) 0.03575(15) Uani 1 1 d . . . . .
Si2 Si 0.73665(4) 0.36929(4) 0.30324(4) 0.03841(16) Uani 1 1 d . . . . .
O2 O 0.53597(10) 0.26150(8) 0.35827(6) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.37568(9) 0.36354(8) 0.27977(6) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.62545(12) 0.41202(10) 0.28880(8) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.48500(12) 0.25613(10) 0.17509(8) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.42445(13) 0.37740(11) 0.41439(9) 0.0207(4) Uani 1 1 d . . . . .
H1 H 0.4669 0.3799 0.3775 0.025 Uiso 1 1 calc R . . . .
C0AA C 0.50120(13) 0.24586(11) 0.41705(9) 0.0212(4) Uani 1 1 d . . . . .
C26 C 0.44131(14) 0.29912(11) 0.44437(9) 0.0217(4) Uani 1 1 d . . . . .
C11 C 0.30201(13) 0.38210(11) 0.31682(10) 0.0222(4) Uani 1 1 d . . . . .
C16 C 0.32208(13) 0.38832(11) 0.38410(9) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.20844(14) 0.39493(12) 0.28739(10) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.53846(14) 0.42883(11) 0.50588(10) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.5658 0.3798 0.5103 0.030 Uiso 1 1 calc R . . . .
C15 C 0.24694(14) 0.40500(11) 0.42265(10) 0.0258(4) Uani 1 1 d . . . . .
H15 H 0.2601 0.4091 0.4683 0.031 Uiso 1 1 calc R . . . .
C53 C 0.72585(16) 0.27105(14) 0.26691(12) 0.0392(6) Uani 1 1 d . . . . .
H53A H 0.7052 0.2748 0.2206 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.6781 0.2420 0.2890 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.7886 0.2457 0.2723 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.57772(14) 0.48667(11) 0.54407(10) 0.0253(4) Uani 1 1 d . . . . .
H6 H 0.6311 0.4766 0.5743 0.030 Uiso 1 1 calc R . . . .
C22 C 0.52633(15) 0.17793(12) 0.45037(10) 0.0267(4) Uani 1 1 d . . . . .
C2 C 0.45978(14) 0.44037(11) 0.46106(9) 0.0213(4) Uani 1 1 d . . . . .
C120 C 0.18614(15) 0.39226(14) 0.21342(10) 0.0320(5) Uani 1 1 d . . . . .
C25 C 0.39977(15) 0.28133(12) 0.50151(10) 0.0292(5) Uani 1 1 d . . . . .
H25 H 0.3584 0.3170 0.5195 0.035 Uiso 1 1 calc R . . . .
C14 C 0.15350(15) 0.41578(12) 0.39598(11) 0.0289(5) Uani 1 1 d . . . . .
C50 C 0.47930(19) 0.53305(14) 0.28143(14) 0.0467(6) Uani 1 1 d . . . . .
H50A H 0.4447 0.5072 0.3146 0.070 Uiso 1 1 calc GR . . . .
H50B H 0.4532 0.5169 0.2383 0.070 Uiso 1 1 calc GR . . . .
H50C H 0.4712 0.5877 0.2857 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.13662(14) 0.41081(12) 0.32895(10) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.0727 0.4187 0.3105 0.034 Uiso 1 1 calc R . . . .
C60 C 0.37204(19) 0.15964(15) 0.25529(14) 0.0465(6) Uani 1 1 d . . . . .
H60A H 0.3142 0.1915 0.2519 0.070 Uiso 1 1 calc GR . . . .
H60B H 0.4156 0.1766 0.2920 0.070 Uiso 1 1 calc GR . . . .
H60C H 0.3534 0.1071 0.2622 0.070 Uiso 1 1 calc GR . . . .
C121 C 0.20473(19) 0.31341(15) 0.18714(12) 0.0442(6) Uani 1 1 d . . . . .
H12A H 0.1668 0.2764 0.2096 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.2735 0.3014 0.1945 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.1857 0.3120 0.1405 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.48150(16) 0.16374(13) 0.50689(11) 0.0337(5) Uani 1 1 d . . . . .
H23 H 0.4956 0.1177 0.5291 0.040 Uiso 1 1 calc R . . . .
C122 C 0.24834(18) 0.45011(15) 0.18022(11) 0.0427(6) Uani 1 1 d . . . . .
H12D H 0.3167 0.4371 0.1887 0.064 Uiso 1 1 calc GR . . . .
H12E H 0.2368 0.5005 0.1975 0.064 Uiso 1 1 calc GR . . . .
H12F H 0.2312 0.4496 0.1334 0.064 Uiso 1 1 calc GR . . . .
C3AA C 0.60332(17) 0.12360(13) 0.42759(11) 0.0347(5) Uani 1 1 d . . . . .
C56 C 0.5732(2) 0.39039(16) 0.12392(13) 0.0579(8) Uani 1 1 d . . . . .
H56A H 0.6302 0.3820 0.1540 0.087 Uiso 1 1 calc GR . . . .
H56B H 0.5278 0.4234 0.1444 0.087 Uiso 1 1 calc GR . . . .
H56C H 0.5929 0.4142 0.0842 0.087 Uiso 1 1 calc GR . . . .
C61 C 0.53289(19) 0.09432(14) 0.17905(14) 0.0497(7) Uani 1 1 d . . . . .
H61A H 0.5840 0.1071 0.2125 0.075 Uiso 1 1 calc GR . . . .
H61B H 0.5597 0.0932 0.1365 0.075 Uiso 1 1 calc GR . . . .
H61C H 0.5062 0.0447 0.1884 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.41683(17) 0.21355(14) 0.53275(11) 0.0350(5) Uani 1 1 d . . . . .
C123 C 0.08046(17) 0.41192(18) 0.19427(12) 0.0533(8) Uani 1 1 d . . . . .
H12G H 0.0663 0.4624 0.2103 0.080 Uiso 1 1 calc GR . . . .
H12H H 0.0384 0.3750 0.2134 0.080 Uiso 1 1 calc GR . . . .
H12I H 0.0690 0.4109 0.1469 0.080 Uiso 1 1 calc GR . . . .
C140 C 0.07234(17) 0.43346(15) 0.43836(12) 0.0430(6) Uani 1 1 d . . . . .
H14A H 0.0402 0.4801 0.4233 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.0986 0.4398 0.4834 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.0257 0.3919 0.4358 0.064 Uiso 1 1 calc GR . . . .
C54 C 0.7760(2) 0.36207(19) 0.39123(16) 0.0672(9) Uani 1 1 d . . . . .
H54A H 0.8287 0.3254 0.3974 0.101 Uiso 1 1 calc GR . . . .
H54B H 0.7216 0.3456 0.4152 0.101 Uiso 1 1 calc GR . . . .
H54C H 0.7985 0.4115 0.4074 0.101 Uiso 1 1 calc GR . . . .
C221 C 0.5732(2) 0.09058(16) 0.36114(14) 0.0530(7) Uani 1 1 d . . . . .
H22A H 0.5670 0.1312 0.3290 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.5110 0.0648 0.3626 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.6221 0.0545 0.3490 0.079 Uiso 1 1 calc GR . . . .
C52 C 0.6617(2) 0.54905(16) 0.37099(13) 0.0534(7) Uani 1 1 d . . . . .
H52A H 0.7316 0.5407 0.3752 0.080 Uiso 1 1 calc GR . . . .
H52B H 0.6322 0.5242 0.4069 0.080 Uiso 1 1 calc GR . . . .
H52C H 0.6484 0.6033 0.3721 0.080 Uiso 1 1 calc GR . . . .
C223 C 0.69852(18) 0.16574(16) 0.42499(15) 0.0505(7) Uani 1 1 d . . . . .
H22D H 0.7203 0.1835 0.4686 0.076 Uiso 1 1 calc GR . . . .
H22E H 0.6894 0.2090 0.3957 0.076 Uiso 1 1 calc GR . . . .
H22F H 0.7471 0.1318 0.4091 0.076 Uiso 1 1 calc GR . . . .
C59 C 0.3442(2) 0.14355(18) 0.11016(15) 0.0611(8) Uani 1 1 d . . . . .
H59A H 0.3752 0.1447 0.0691 0.092 Uiso 1 1 calc GR . . . .
H59B H 0.2918 0.1807 0.1086 0.092 Uiso 1 1 calc GR . . . .
H59C H 0.3179 0.0931 0.1168 0.092 Uiso 1 1 calc GR . . . .
C58 C 0.5976(2) 0.23941(18) 0.05911(14) 0.0601(8) Uani 1 1 d . . . . .
H58A H 0.5640 0.1940 0.0424 0.090 Uiso 1 1 calc GR . . . .
H58B H 0.6529 0.2248 0.0887 0.090 Uiso 1 1 calc GR . . . .
H58C H 0.6203 0.2684 0.0229 0.090 Uiso 1 1 calc GR . . . .
C51 C 0.6694(2) 0.55923(15) 0.22637(14) 0.0537(7) Uani 1 1 d . . . . .
H51A H 0.7396 0.5571 0.2352 0.081 Uiso 1 1 calc GR . . . .
H51B H 0.6484 0.6120 0.2247 0.081 Uiso 1 1 calc GR . . . .
H51C H 0.6512 0.5349 0.1847 0.081 Uiso 1 1 calc GR . . . .
C57 C 0.4048(2) 0.3207(2) 0.04869(15) 0.0693(10) Uani 1 1 d . . . . .
H57A H 0.3554 0.3432 0.0741 0.104 Uiso 1 1 calc GR . . . .
H57B H 0.3794 0.2743 0.0279 0.104 Uiso 1 1 calc GR . . . .
H57C H 0.4221 0.3564 0.0153 0.104 Uiso 1 1 calc GR . . . .
C240 C 0.3688(2) 0.19315(17) 0.59356(14) 0.0600(9) Uani 1 1 d . . . . .
H24A H 0.3047 0.1720 0.5817 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.3624 0.2384 0.6201 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.4082 0.1557 0.6184 0.090 Uiso 1 1 calc GR . . . .
C222 C 0.6228(2) 0.05766(17) 0.47482(15) 0.0643(9) Uani 1 1 d . . . . .
H22G H 0.5639 0.0275 0.4766 0.096 Uiso 1 1 calc GR . . . .
H22H H 0.6422 0.0773 0.5182 0.096 Uiso 1 1 calc GR . . . .
H22I H 0.6745 0.0260 0.4599 0.096 Uiso 1 1 calc GR . . . .
C55 C 0.8353(2) 0.41428(19) 0.2606(2) 0.0793(12) Uani 1 1 d . . . . .
H55A H 0.8506 0.4637 0.2800 0.119 Uiso 1 1 calc GR . . . .
H55B H 0.8143 0.4206 0.2145 0.119 Uiso 1 1 calc GR . . . .
H55C H 0.8928 0.3822 0.2648 0.119 Uiso 1 1 calc GR . . . .
C12S C 0.7322(9) 0.3339(10) -0.0933(7) 0.046(3) Uani 0.49(2) 1 d . . P A 1
H12S H 0.7942 0.3116 -0.0946 0.055 Uiso 0.49(2) 1 calc R . P A 1
C11S C 0.6468(19) 0.3008(13) -0.1247(12) 0.051(7) Uani 0.40(4) 1 d . . P A 1
H11S H 0.6512 0.2542 -0.1471 0.062 Uiso 0.40(4) 1 calc R . P A 1
C9S C 0.544(2) 0.4034(15) -0.0929(13) 0.080(5) Uani 0.56(6) 1 d . . P A 1
H9S H 0.4843 0.4294 -0.0913 0.096 Uiso 0.56(6) 1 calc R . P A 1
C8S C 0.633(2) 0.4287(8) -0.0646(8) 0.080(6) Uani 0.68(5) 1 d . . P A 1
H8S H 0.6292 0.4763 -0.0438 0.096 Uiso 0.68(5) 1 calc R . P A 1
C7S C 0.7177(18) 0.4005(11) -0.0611(7) 0.063(4) Uani 0.50(4) 1 d . . P A 1
H7S H 0.7696 0.4249 -0.0368 0.076 Uiso 0.50(4) 1 calc R . P A 1
C10S C 0.555(2) 0.3370(16) -0.1228(13) 0.082(8) Uani 0.50(6) 1 d . . P A 1
H10S H 0.4996 0.3132 -0.1435 0.098 Uiso 0.50(6) 1 calc R . P A 1
C6S C 0.7124(15) 0.357(2) -0.0860(12) 0.091(16) Uani 0.50(4) 1 d . . P A 2
H6S H 0.7804 0.3566 -0.0768 0.110 Uiso 0.50(4) 1 calc R . P A 2
C5S C 0.6792(17) 0.2964(14) -0.1175(12) 0.067(6) Uani 0.51(2) 1 d . . P A 2
H5S H 0.7197 0.2566 -0.1299 0.081 Uiso 0.51(2) 1 calc R . P A 2
C4S C 0.584(3) 0.2963(11) -0.1303(7) 0.090(6) Uani 0.60(4) 1 d . . P A 2
H4S H 0.5561 0.2565 -0.1559 0.108 Uiso 0.60(4) 1 calc R . P A 2
C3S C 0.5239(19) 0.352(2) -0.1080(11) 0.100(8) Uani 0.50(6) 1 d . . P A 2
H3S H 0.4556 0.3491 -0.1148 0.120 Uiso 0.50(6) 1 calc R . P A 2
C2S C 0.573(3) 0.4144(17) -0.0736(15) 0.070(8) Uani 0.44(6) 1 d . . P A 2
H2S H 0.5380 0.4550 -0.0566 0.084 Uiso 0.44(6) 1 calc R . P A 2
C1S C 0.674(3) 0.412(3) -0.0669(19) 0.075(17) Uani 0.32(5) 1 d . . P A 2
H1S H 0.7108 0.4520 -0.0476 0.091 Uiso 0.32(5) 1 calc R . 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 Si3 3.4326(6) . ?
U1 Si4 3.4291(6) . ?
U1 Si2 3.2361(6) . ?
U1 O2 2.1362(13) . ?
U1 O1 2.1033(13) . ?
U1 N1 2.2580(16) . ?
U1 N2 2.2479(17) . ?
U1 C53 3.069(2) . ?
Si1 N1 1.7354(18) . ?
Si1 C50 1.862(3) . ?
Si1 C52 1.866(3) . ?
Si1 C51 1.873(3) . ?
Si3 N2 1.7345(19) . ?
Si3 C56 1.869(3) . ?
Si3 C58 1.853(3) . ?
Si3 C57 1.861(3) . ?
Si4 N2 1.7314(19) . ?
Si4 C60 1.875(3) . ?
Si4 C61 1.871(3) . ?
Si4 C59 1.868(3) . ?
Si2 N1 1.7264(19) . ?
Si2 C53 1.898(2) . ?
Si2 C54 1.863(3) . ?
Si2 C55 1.865(3) . ?
O2 C0AA 1.370(2) . ?
O1 C11 1.365(2) . ?
C1 H1 1.0000 . ?
C1 C26 1.531(3) . ?
C1 C16 1.522(3) . ?
C1 C2 1.532(3) . ?
C0AA C26 1.405(3) . ?
C0AA C22 1.418(3) . ?
C26 C25 1.390(3) . ?
C11 C16 1.402(3) . ?
C11 C12 1.411(3) . ?
C16 C15 1.393(3) . ?
C12 C120 1.537(3) . ?
C12 C13 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(3) . ?
C7 C2 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C2 1.396(3) 3_666 ?
C22 C23 1.388(3) . ?
C22 C3AA 1.540(3) . ?
C2 C6 1.396(3) 3_666 ?
C120 C121 1.529(3) . ?
C120 C122 1.536(3) . ?
C120 C123 1.532(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(3) . ?
C14 C13 1.390(3) . ?
C14 C140 1.513(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C13 H13 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.395(3) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C3AA C221 1.522(3) . ?
C3AA C223 1.524(3) . ?
C3AA C222 1.534(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C24 C240 1.511(3) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C12S H12S 0.9500 . ?
C12S C11S 1.43(3) . ?
C12S C7S 1.38(2) . ?
C11S H11S 0.9500 . ?
C11S C10S 1.43(4) . ?
C9S H9S 0.9500 . ?
C9S C8S 1.40(4) . ?
C9S C10S 1.34(5) . ?
C8S H8S 0.9500 . ?
C8S C7S 1.28(4) . ?
C7S H7S 0.9500 . ?
C10S H10S 0.9500 . ?
C6S H6S 0.9500 . ?
C6S C5S 1.32(5) . ?
C6S C1S 1.19(7) . ?
C5S H5S 0.9500 . ?
C5S C4S 1.32(3) . ?
C4S H4S 0.9500 . ?
C4S C3S 1.40(3) . ?
C3S H3S 0.9500 . ?
C3S C2S 1.46(5) . ?
C2S H2S 0.9500 . ?
C2S C1S 1.40(5) . ?
C1S H1S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 U1 Si3 52.719(17) . . ?
Si2 U1 Si3 100.563(18) . . ?
Si2 U1 Si4 126.526(16) . . ?
O2 U1 Si3 142.99(4) . . ?
O2 U1 Si4 95.77(4) . . ?
O2 U1 Si2 82.40(4) . . ?
O2 U1 N1 97.99(6) . . ?
O2 U1 N2 120.13(6) . . ?
O2 U1 C53 78.28(6) . . ?
O1 U1 Si3 102.83(4) . . ?
O1 U1 Si4 95.19(4) . . ?
O1 U1 Si2 138.12(4) . . ?
O1 U1 O2 98.49(5) . . ?
O1 U1 N1 109.67(6) . . ?
O1 U1 N2 99.99(6) . . ?
O1 U1 C53 172.29(6) . . ?
N1 U1 Si3 102.73(4) . . ?
N1 U1 Si4 149.28(4) . . ?
N1 U1 Si2 30.51(5) . . ?
N1 U1 C53 64.26(6) . . ?
N2 U1 Si3 26.36(5) . . ?
N2 U1 Si4 26.36(5) . . ?
N2 U1 Si2 115.79(5) . . ?
N2 U1 N1 127.09(6) . . ?
N2 U1 C53 87.65(6) . . ?
C53 U1 Si3 83.57(5) . . ?
C53 U1 Si4 92.11(5) . . ?
C53 U1 Si2 34.92(5) . . ?
N1 Si1 C50 110.12(10) . . ?
N1 Si1 C52 111.93(12) . . ?
N1 Si1 C51 112.17(11) . . ?
C50 Si1 C52 109.01(13) . . ?
C50 Si1 C51 106.40(13) . . ?
C52 Si1 C51 106.98(13) . . ?
N2 Si3 U1 35.14(6) . . ?
N2 Si3 C56 107.83(11) . . ?
N2 Si3 C58 112.06(12) . . ?
N2 Si3 C57 112.41(12) . . ?
C56 Si3 U1 72.76(9) . . ?
C58 Si3 U1 126.87(11) . . ?
C58 Si3 C56 108.70(14) . . ?
C58 Si3 C57 109.62(15) . . ?
C57 Si3 U1 121.14(11) . . ?
C57 Si3 C56 105.95(15) . . ?
N2 Si4 U1 35.20(6) . . ?
N2 Si4 C60 108.13(10) . . ?
N2 Si4 C61 109.62(11) . . ?
N2 Si4 C59 114.94(12) . . ?
C60 Si4 U1 75.40(8) . . ?
C61 Si4 U1 109.85(9) . . ?
C61 Si4 C60 109.50(13) . . ?
C59 Si4 U1 139.08(10) . . ?
C59 Si4 C60 107.00(14) . . ?
C59 Si4 C61 107.54(13) . . ?
N1 Si2 U1 41.61(6) . . ?
N1 Si2 C53 106.96(9) . . ?
N1 Si2 C54 113.02(12) . . ?
N1 Si2 C55 114.25(14) . . ?
C53 Si2 U1 67.71(7) . . ?
C54 Si2 U1 113.83(11) . . ?
C54 Si2 C53 109.37(14) . . ?
C54 Si2 C55 108.64(17) . . ?
C55 Si2 U1 137.05(13) . . ?
C55 Si2 C53 104.14(13) . . ?
C0AA O2 U1 146.77(12) . . ?
C11 O1 U1 152.17(12) . . ?
Si1 N1 U1 129.46(9) . . ?
Si2 N1 U1 107.87(9) . . ?
Si2 N1 Si1 122.65(10) . . ?
Si3 N2 U1 118.50(9) . . ?
Si4 N2 U1 118.45(9) . . ?
Si4 N2 Si3 123.05(10) . . ?
C26 C1 H1 105.6 . . ?
C26 C1 C2 111.97(16) . . ?
C16 C1 H1 105.6 . . ?
C16 C1 C26 113.03(15) . . ?
C16 C1 C2 114.26(15) . . ?
C2 C1 H1 105.6 . . ?
O2 C0AA C26 118.70(17) . . ?
O2 C0AA C22 120.82(17) . . ?
C26 C0AA C22 120.47(18) . . ?
C0AA C26 C1 121.57(17) . . ?
C25 C26 C1 119.29(17) . . ?
C25 C26 C0AA 119.08(18) . . ?
O1 C11 C16 118.34(17) . . ?
O1 C11 C12 120.19(17) . . ?
C16 C11 C12 121.47(18) . . ?
C11 C16 C1 120.46(17) . . ?
C15 C16 C1 120.64(17) . . ?
C15 C16 C11 118.90(18) . . ?
C11 C12 C120 122.20(17) . . ?
C13 C12 C11 116.50(18) . . ?
C13 C12 C120 121.30(18) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C2 121.79(18) . . ?
C2 C7 H7 119.1 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.51(19) . . ?
C14 C15 H15 119.2 . . ?
U1 C53 H53A 77.3 . . ?
U1 C53 H53B 57.5 . . ?
U1 C53 H53C 167.0 . . ?
Si2 C53 U1 77.37(7) . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C2 121.07(18) . 3_666 ?
C2 C6 H6 119.5 3_666 . ?
C0AA C22 C3AA 122.28(18) . . ?
C23 C22 C0AA 116.94(18) . . ?
C23 C22 C3AA 120.71(19) . . ?
C7 C2 C1 120.62(17) . . ?
C7 C2 C6 117.14(18) . 3_666 ?
C6 C2 C1 121.87(17) 3_666 . ?
C121 C120 C12 110.78(18) . . ?
C121 C120 C122 109.6(2) . . ?
C121 C120 C123 107.5(2) . . ?
C122 C120 C12 110.24(18) . . ?
C123 C120 C12 111.50(18) . . ?
C123 C120 C122 107.1(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119.0 . . ?
C15 C14 C13 118.02(19) . . ?
C15 C14 C140 121.1(2) . . ?
C13 C14 C140 120.9(2) . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C12 C13 H13 118.2 . . ?
C14 C13 C12 123.54(19) . . ?
C14 C13 H13 118.2 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(2) . . ?
C24 C23 H23 118.3 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C221 C3AA C22 111.53(19) . . ?
C221 C3AA C223 109.7(2) . . ?
C221 C3AA C222 107.7(2) . . ?
C223 C3AA C22 109.22(19) . . ?
C223 C3AA C222 106.6(2) . . ?
C222 C3AA C22 112.02(19) . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C25 C24 C23 117.8(2) . . ?
C25 C24 C240 121.9(2) . . ?
C23 C24 C240 120.3(2) . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C14 C140 H14A 109.5 . . ?
C14 C140 H14B 109.5 . . ?
C14 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C3AA C221 H22A 109.5 . . ?
C3AA C221 H22B 109.5 . . ?
C3AA C221 H22C 109.5 . . ?
H22A C221 H22B 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3AA C223 H22D 109.5 . . ?
C3AA C223 H22E 109.5 . . ?
C3AA C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si3 C58 H58A 109.5 . . ?
Si3 C58 H58B 109.5 . . ?
Si3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C24 C240 H24A 109.5 . . ?
C24 C240 H24B 109.5 . . ?
C24 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C3AA C222 H22G 109.5 . . ?
C3AA C222 H22H 109.5 . . ?
C3AA C222 H22I 109.5 . . ?
H22G C222 H22H 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C11S C12S H12S 122.5 . . ?
C7S C12S H12S 122.5 . . ?
C7S C12S C11S 115.1(14) . . ?
C12S C11S H11S 119.6 . . ?
C10S C11S C12S 120.8(16) . . ?
C10S C11S H11S 119.6 . . ?
C8S C9S H9S 124.9 . . ?
C10S C9S H9S 124.9 . . ?
C10S C9S C8S 110(2) . . ?
C9S C8S H8S 113.6 . . ?
C7S C8S C9S 132.7(18) . . ?
C7S C8S H8S 113.6 . . ?
C12S C7S H7S 120.8 . . ?
C8S C7S C12S 118.4(13) . . ?
C8S C7S H7S 120.8 . . ?
C11S C10S H10S 118.7 . . ?
C9S C10S C11S 122.6(19) . . ?
C9S C10S H10S 118.7 . . ?
C5S C6S H6S 113.6 . . ?
C1S C6S H6S 113.6 . . ?
C1S C6S C5S 133(2) . . ?
C6S C5S H5S 123.1 . . ?
C6S C5S C4S 114(2) . . ?
C4S C5S H5S 123.1 . . ?
C5S C4S H4S 118.3 . . ?
C5S C4S C3S 123(3) . . ?
C3S C4S H4S 118.3 . . ?
C4S C3S H3S 122.4 . . ?
C4S C3S C2S 115(3) . . ?
C2S C3S H3S 122.4 . . ?
C3S C2S H2S 121.7 . . ?
C1S C2S C3S 117(3) . . ?
C1S C2S H2S 121.7 . . ?
C6S C1S C2S 118(3) . . ?
C6S C1S H1S 121.1 . . ?
C2S C1S H1S 121.1 . . ?

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 Si3 N2 Si4 -179.78(19) . . . . ?
U1 Si4 N2 Si3 179.78(19) . . . . ?
U1 Si2 N1 Si1 178.87(17) . . . . ?
U1 O2 C0AA C26 -27.0(3) . . . . ?
U1 O2 C0AA C22 154.14(17) . . . . ?
U1 O1 C11 C16 16.9(4) . . . . ?
U1 O1 C11 C12 -163.42(19) . . . . ?
O2 C0AA C26 C1 -7.6(3) . . . . ?
O2 C0AA C26 C25 175.14(17) . . . . ?
O2 C0AA C22 C23 -174.73(18) . . . . ?
O2 C0AA C22 C3AA 8.2(3) . . . . ?
O1 C11 C16 C1 2.2(3) . . . . ?
O1 C11 C16 C15 -178.08(17) . . . . ?
O1 C11 C12 C120 -2.8(3) . . . . ?
O1 C11 C12 C13 177.65(18) . . . . ?
N1 Si2 C53 U1 -14.13(8) . . . . ?
C1 C26 C25 C24 -176.2(2) . . . . ?
C1 C16 C15 C14 179.43(19) . . . . ?
C0AA C26 C25 C24 1.1(3) . . . . ?
C0AA C22 C23 C24 -2.2(3) . . . . ?
C0AA C22 C3AA C221 -63.7(3) . . . . ?
C0AA C22 C3AA C223 57.7(3) . . . . ?
C0AA C22 C3AA C222 175.5(2) . . . . ?
C26 C1 C16 C11 -100.5(2) . . . . ?
C26 C1 C16 C15 79.8(2) . . . . ?
C26 C1 C2 C7 31.4(2) . . . . ?
C26 C1 C2 C6 -155.80(18) . . . 3_666 ?
C26 C0AA C22 C23 6.4(3) . . . . ?
C26 C0AA C22 C3AA -170.65(19) . . . . ?
C26 C25 C24 C23 3.0(3) . . . . ?
C26 C25 C24 C240 -177.8(2) . . . . ?
C11 C16 C15 C14 -0.3(3) . . . . ?
C11 C12 C120 C121 63.1(3) . . . . ?
C11 C12 C120 C122 -58.4(3) . . . . ?
C11 C12 C120 C123 -177.2(2) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C16 C1 C26 C0AA 110.8(2) . . . . ?
C16 C1 C26 C25 -71.9(2) . . . . ?
C16 C1 C2 C7 161.54(18) . . . . ?
C16 C1 C2 C6 -25.7(3) . . . 3_666 ?
C16 C11 C12 C120 176.87(19) . . . . ?
C16 C11 C12 C13 -2.7(3) . . . . ?
C16 C15 C14 C13 -1.1(3) . . . . ?
C16 C15 C14 C140 179.7(2) . . . . ?
C12 C11 C16 C1 -177.45(18) . . . . ?
C12 C11 C16 C15 2.3(3) . . . . ?
C15 C14 C13 C12 0.6(3) . . . . ?
C53 Si2 N1 U1 19.89(12) . . . . ?
C53 Si2 N1 Si1 -161.24(12) . . . . ?
C6 C7 C2 C1 173.51(18) . . . . ?
C6 C7 C2 C6 0.4(3) . . . 3_666 ?
C22 C0AA C26 C1 171.28(18) . . . . ?
C22 C0AA C26 C25 -5.9(3) . . . . ?
C22 C23 C24 C25 -2.4(4) . . . . ?
C22 C23 C24 C240 178.3(3) . . . . ?
C2 C1 C26 C0AA -118.40(19) . . . . ?
C2 C1 C26 C25 58.8(2) . . . . ?
C2 C1 C16 C11 129.89(19) . . . . ?
C2 C1 C16 C15 -49.8(2) . . . . ?
C2 C7 C6 C2 -0.4(3) . . . 3_666 ?
C120 C12 C13 C14 -178.3(2) . . . . ?
C50 Si1 N1 U1 3.72(16) . . . . ?
C50 Si1 N1 Si2 -174.89(13) . . . . ?
C13 C12 C120 C121 -117.4(2) . . . . ?
C13 C12 C120 C122 121.1(2) . . . . ?
C13 C12 C120 C123 2.3(3) . . . . ?
C60 Si4 N2 U1 22.42(14) . . . . ?
C60 Si4 N2 Si3 -157.79(13) . . . . ?
C23 C22 C3AA C221 119.4(2) . . . . ?
C23 C22 C3AA C223 -119.3(2) . . . . ?
C23 C22 C3AA C222 -1.5(3) . . . . ?
C3AA C22 C23 C24 174.9(2) . . . . ?
C56 Si3 N2 U1 3.72(15) . . . . ?
C56 Si3 N2 Si4 -176.06(14) . . . . ?
C61 Si4 N2 U1 -96.89(13) . . . . ?
C61 Si4 N2 Si3 82.89(15) . . . . ?
C140 C14 C13 C12 179.8(2) . . . . ?
C54 Si2 N1 U1 -100.53(13) . . . . ?
C54 Si2 N1 Si1 78.34(17) . . . . ?
C54 Si2 C53 U1 108.59(12) . . . . ?
C52 Si1 N1 U1 125.15(13) . . . . ?
C52 Si1 N1 Si2 -53.46(16) . . . . ?
C59 Si4 N2 U1 141.86(13) . . . . ?
C59 Si4 N2 Si3 -38.35(18) . . . . ?
C58 Si3 N2 U1 123.30(13) . . . . ?
C58 Si3 N2 Si4 -56.48(17) . . . . ?
C51 Si1 N1 U1 -114.58(14) . . . . ?
C51 Si1 N1 Si2 66.81(16) . . . . ?
C57 Si3 N2 U1 -112.70(15) . . . . ?
C57 Si3 N2 Si4 67.52(18) . . . . ?
C55 Si2 N1 U1 134.56(14) . . . . ?
C55 Si2 N1 Si1 -46.57(18) . . . . ?
C55 Si2 C53 U1 -135.44(14) . . . . ?
C12S C11S C10S C9S 1(4) . . . . ?
C11S C12S C7S C8S -4(2) . . . . ?
C9S C8S C7S C12S 4(3) . . . . ?
C8S C9S C10S C11S -1(3) . . . . ?
C7S C12S C11S C10S 1(3) . . . . ?
C10S C9S C8S C7S -2(3) . . . . ?
C6S C5S C4S C3S -5(3) . . . . ?
C5S C6S C1S C2S 5(5) . . . . ?
C5S C4S C3S C2S 5(3) . . . . ?
C4S C3S C2S C1S 0(3) . . . . ?
C3S C2S C1S C6S -4(4) . . . . ?
C1S C6S C5S C4S 0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12 19 8 0.1169 -11.9858 18.9717 8.0086 -0.9660 0.2488 -0.0861
12 -19 -8 0.1169 11.9858 -18.9717 -8.0086 0.9660 -0.2488 0.0861
-6 -16 21 0.2489 -5.9923 -15.9746 20.9861 0.2162 -0.0507 -0.9701
6 16 -21 0.2489 5.9923 15.9746 -20.9861 -0.2162 0.0507 0.9701
8 16 18 0.0639 7.9944 15.9867 17.9710 -0.6020 -0.7969 -0.0108
-8 -16 -18 0.0639 -7.9944 -15.9867 -17.9710 0.6020 0.7969 0.0108

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15149c
_database_code_depnum_ccdc_archive 'CCDC 1478892'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H87 N2 O2 Si4 U, C4 H8 O, C3 H3'
_chemical_formula_sum            'C71 H98 N2 O3 Si4 U'
_chemical_formula_weight         1377.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H120 O4 N4 Si8 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1696(3)
_cell_length_b                   13.7113(3)
_cell_length_c                   20.4909(4)
_cell_angle_alpha                105.6517(16)
_cell_angle_beta                 103.7133(17)
_cell_angle_gamma                95.6555(16)
_cell_volume                     3408.69(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18700
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.8340
_cell_measurement_theta_min      3.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.5693
_exptl_crystal_size_mid          0.1736
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -99.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  179.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   -2.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330 -127.0000  -41.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   -2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   -2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega  -37.00   52.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767   57.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -99.0000 -180.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0173830000
_diffrn_orient_matrix_UB_12      0.0122058000
_diffrn_orient_matrix_UB_13      0.0372283000
_diffrn_orient_matrix_UB_21      -0.0147319000
_diffrn_orient_matrix_UB_22      -0.0524420000
_diffrn_orient_matrix_UB_23      -0.0027761000
_diffrn_orient_matrix_UB_31      0.0514776000
_diffrn_orient_matrix_UB_32      -0.0087661000
_diffrn_orient_matrix_UB_33      -0.0021149000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12437
_reflns_number_total             13932
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13932
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.057
_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)+(0.0312P)²+2.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C1S \\sim C2S-C3S
 with sigma of 0.02
 C3S_$1-C1S \\sim C2S-C1S \\sim C2S-C3S \\sim C3S-C1S_$1 \\sim C2S_$1-C1S_$1
\\sim C2S_$1-C3S_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7S) = Uanis(C6S) = Uanis(C5S) = Uanis(C4S) = Uanis(O1S) = Uanis(O2S)
Uanis(C1S) = Uanis(C2S) = Uanis(C3S)
4. Others
 Sof(O2S)=1-FVAR(1)
 Sof(O1S)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C7S(H7SA,H7SB), C6S(H6SA,H6SB), C5S(H5SA,H5SB)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C3(H3), C15(H15), C7(H7), C126(H126), C13(H13),
 C142(H142), C222(H222), C122(H122), C246(H246), C124(H124), C242(H242),
 C123(H123), C125(H125), C223(H223), C244(H244), C245(H245), C226(H226),
 C243(H243), C224(H224), C143(H143), C225(H225), C146(H146), C144(H144),
 C145(H145), C1S(H1S), C3S(H3S), C2S(H2S)
5.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C128(H12A,H12B,H12C), C51(H51A,H51B,
 H51C), C228(H22A,H22B,H22C), C60(H60A,H60B,H60C), C55(H55A,H55B,H55C),
 C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C247(H24A,H24B,H24C), C58(H58A,H58B,
 H58C), C227(H22D,H22E,H22F), C59(H59A,H59B,H59C), C248(H24D,H24E,H24F),
 C61(H61A,H61B,H61C), C127(H12D,H12E,H12F), C52(H52A,H52B,H52C), C148(H14A,H14B,
 H14C), C62(H62A,H62B,H62C), C147(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.21482(2) 0.69596(2) 0.30373(2) 0.01621(4) Uani 1 1 d . . . . .
Si3 Si 0.31321(7) 0.72604(7) 0.47126(5) 0.0251(2) Uani 1 1 d . . . . .
Si4 Si 0.19599(8) 0.90120(7) 0.45114(5) 0.0274(2) Uani 1 1 d . . . . .
Si1 Si 0.33409(8) 0.87815(7) 0.25834(5) 0.0288(2) Uani 1 1 d . . . . .
Si2 Si 0.09928(7) 0.81963(7) 0.17790(5) 0.0254(2) Uani 1 1 d . . . . .
O2 O 0.06798(15) 0.59665(15) 0.28130(10) 0.0182(4) Uani 1 1 d . . . . .
O1 O 0.28691(15) 0.58715(15) 0.23993(10) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.2383(2) 0.78662(19) 0.41810(13) 0.0209(6) Uani 1 1 d . . . . .
N1 N 0.2083(2) 0.81017(19) 0.24156(13) 0.0205(5) Uani 1 1 d . . . . .
C21 C -0.0034(2) 0.5081(2) 0.24555(15) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.0820(2) 0.4918(2) 0.14490(14) 0.0148(6) Uani 1 1 d . . . . .
H1 H 0.1085 0.5642 0.1723 0.018 Uiso 1 1 calc R . . . .
C26 C -0.0004(2) 0.4531(2) 0.17752(15) 0.0144(6) Uani 1 1 d . . . . .
C23 C -0.1464(2) 0.3783(2) 0.23700(16) 0.0197(6) Uani 1 1 d . . . . .
H23 H -0.1964 0.3534 0.2566 0.024 Uiso 1 1 calc R . . . .
C16 C 0.1780(2) 0.4374(2) 0.15347(15) 0.0155(6) Uani 1 1 d . . . . .
C24 C -0.1421(2) 0.3198(2) 0.17108(16) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.2786(2) 0.4909(2) 0.19571(15) 0.0166(6) Uani 1 1 d . . . . .
C57 C 0.3232(3) 0.6001(3) 0.40943(18) 0.0313(8) Uani 1 1 d . . . . .
H57A H 0.2533 0.5643 0.3819 0.047 Uiso 1 1 calc GR . . . .
H57B H 0.3571 0.5589 0.4362 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.3641 0.6130 0.3787 0.047 Uiso 1 1 calc GR . . . .
C22 C -0.0802(2) 0.4718(2) 0.27537(15) 0.0175(6) Uani 1 1 d . . . . .
C25 C -0.0699(2) 0.3606(2) 0.14149(15) 0.0174(6) Uani 1 1 d . . . . .
H25 H -0.0681 0.3251 0.0963 0.021 Uiso 1 1 calc R . . . .
C3 C 0.1030(2) 0.4862(2) 0.02358(15) 0.0181(6) Uani 1 1 d . . . . .
H3 H 0.1727 0.4769 0.0389 0.022 Uiso 1 1 calc R . . . .
C2 C 0.0375(2) 0.4903(2) 0.06839(15) 0.0150(6) Uani 1 1 d . . . . .
C54 C -0.0228(3) 0.7440(3) 0.18238(19) 0.0317(8) Uani 1 1 d . . . . .
H54A H -0.0124 0.6747 0.1789 0.048 Uiso 1 1 calc GR . . . .
H54B H -0.0815 0.7437 0.1441 0.048 Uiso 1 1 calc GR . . . .
H54C H -0.0376 0.7747 0.2264 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.1660(2) 0.3339(2) 0.11529(15) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.0984 0.2981 0.0893 0.023 Uiso 1 1 calc R . . . .
C7 C -0.0664(2) 0.5042(2) 0.04313(15) 0.0179(6) Uani 1 1 d . . . . .
H7 H -0.1121 0.5072 0.0717 0.021 Uiso 1 1 calc R . . . .
C220 C -0.0902(2) 0.5333(2) 0.34786(16) 0.0221(7) Uani 1 1 d . . . . .
C121 C 0.5153(2) 0.5298(3) 0.30335(16) 0.0230(7) Uani 1 1 d . . . . .
C12 C 0.3693(2) 0.4447(2) 0.19008(15) 0.0200(6) Uani 1 1 d . . . . .
C126 C 0.5754(2) 0.6233(3) 0.34881(18) 0.0280(7) Uani 1 1 d . . . . .
H126 H 0.5901 0.6768 0.3308 0.034 Uiso 1 1 calc R . . . .
C128 C 0.4906(3) 0.6025(3) 0.19820(18) 0.0298(8) Uani 1 1 d . . . . .
H12A H 0.4452 0.6469 0.2165 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.4689 0.5823 0.1476 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.5626 0.6384 0.2151 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.2513(2) 0.2834(2) 0.11506(15) 0.0191(6) Uani 1 1 d . . . . .
C240 C -0.2173(2) 0.2169(2) 0.13010(16) 0.0222(7) Uani 1 1 d . . . . .
C241 C -0.2579(3) 0.1700(2) 0.18115(17) 0.0241(7) Uani 1 1 d . . . . .
C13 C 0.3517(2) 0.3420(2) 0.15001(16) 0.0227(7) Uani 1 1 d . . . . .
H13 H 0.4104 0.3107 0.1463 0.027 Uiso 1 1 calc R . . . .
C51 C 0.4255(3) 0.8372(3) 0.32849(19) 0.0345(8) Uani 1 1 d . . . . .
H51A H 0.4050 0.8574 0.3715 0.052 Uiso 1 1 calc GR . . . .
H51B H 0.4972 0.8696 0.3364 0.052 Uiso 1 1 calc GR . . . .
H51C H 0.4207 0.7639 0.3131 0.052 Uiso 1 1 calc GR . . . .
C228 C -0.1760(3) 0.4749(3) 0.36985(17) 0.0307(8) Uani 1 1 d . . . . .
H22A H -0.2432 0.4635 0.3354 0.046 Uiso 1 1 calc GR . . . .
H22B H -0.1809 0.5150 0.4150 0.046 Uiso 1 1 calc GR . . . .
H22C H -0.1574 0.4100 0.3728 0.046 Uiso 1 1 calc GR . . . .
C141 C 0.2879(3) 0.1523(3) 0.01615(19) 0.0311(8) Uani 1 1 d . . . . .
C120 C 0.4828(2) 0.5062(2) 0.22292(17) 0.0233(7) Uani 1 1 d . . . . .
C221 C -0.1245(3) 0.6362(2) 0.34639(18) 0.0272(8) Uani 1 1 d . . . . .
C60 C 0.0947(3) 0.9258(3) 0.3794(2) 0.0445(10) Uani 1 1 d . . . . .
H60A H 0.1273 0.9371 0.3441 0.067 Uiso 1 1 calc GR . . . .
H60B H 0.0664 0.9856 0.3986 0.067 Uiso 1 1 calc GR . . . .
H60C H 0.0385 0.8674 0.3584 0.067 Uiso 1 1 calc GR . . . .
C142 C 0.3747(3) 0.1045(3) 0.0117(2) 0.0455(11) Uani 1 1 d . . . . .
H142 H 0.4085 0.0824 0.0490 0.055 Uiso 1 1 calc R . . . .
C55 C 0.0738(3) 0.9546(3) 0.1900(2) 0.0462(10) Uani 1 1 d . . . . .
H55A H 0.0648 0.9825 0.2361 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.0107 0.9545 0.1550 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.1330 0.9960 0.1850 0.069 Uiso 1 1 calc GR . . . .
C222 C -0.1756(3) 0.6544(3) 0.2848(2) 0.0336(8) Uani 1 1 d . . . . .
H222 H -0.1844 0.6049 0.2418 0.040 Uiso 1 1 calc R . . . .
C140 C 0.2400(3) 0.1675(2) 0.07840(18) 0.0262(7) Uani 1 1 d . . . . .
C53 C 0.3885(3) 0.8544(4) 0.1803(2) 0.0494(11) Uani 1 1 d . . . . .
H53A H 0.3863 0.7819 0.1610 0.074 Uiso 1 1 calc GR . . . .
H53B H 0.4606 0.8896 0.1945 0.074 Uiso 1 1 calc GR . . . .
H53C H 0.3466 0.8794 0.1452 0.074 Uiso 1 1 calc GR . . . .
C122 C 0.4953(3) 0.4519(3) 0.33271(18) 0.0295(8) Uani 1 1 d . . . . .
H122 H 0.4551 0.3889 0.3037 0.035 Uiso 1 1 calc R . . . .
C56 C 0.1141(3) 0.7709(3) 0.08680(19) 0.0425(10) Uani 1 1 d . . . . .
H56A H 0.1662 0.8186 0.0802 0.064 Uiso 1 1 calc GR . . . .
H56B H 0.0472 0.7638 0.0530 0.064 Uiso 1 1 calc GR . . . .
H56C H 0.1364 0.7052 0.0804 0.064 Uiso 1 1 calc GR . . . .
C247 C -0.1596(3) 0.1394(3) 0.0897(2) 0.0356(9) Uani 1 1 d . . . . .
H24A H -0.1437 0.1619 0.0522 0.053 Uiso 1 1 calc GR . . . .
H24B H -0.2043 0.0730 0.0703 0.053 Uiso 1 1 calc GR . . . .
H24C H -0.0948 0.1349 0.1213 0.053 Uiso 1 1 calc GR . . . .
C246 C -0.1900(3) 0.1291(3) 0.2255(2) 0.0379(9) Uani 1 1 d . . . . .
H246 H -0.1200 0.1305 0.2238 0.045 Uiso 1 1 calc R . . . .
C58 C 0.2553(3) 0.6948(3) 0.53943(19) 0.0380(9) Uani 1 1 d . . . . .
H58A H 0.1805 0.6701 0.5196 0.057 Uiso 1 1 calc GR . . . .
H58B H 0.2670 0.7556 0.5788 0.057 Uiso 1 1 calc GR . . . .
H58C H 0.2887 0.6428 0.5550 0.057 Uiso 1 1 calc GR . . . .
C227 C 0.0153(3) 0.5473(3) 0.40435(17) 0.0348(9) Uani 1 1 d . . . . .
H22D H 0.0406 0.4830 0.3982 0.052 Uiso 1 1 calc GR . . . .
H22E H 0.0042 0.5699 0.4503 0.052 Uiso 1 1 calc GR . . . .
H22F H 0.0668 0.5978 0.3997 0.052 Uiso 1 1 calc GR . . . .
C59 C 0.4508(3) 0.7993(3) 0.5175(2) 0.0451(10) Uani 1 1 d . . . . .
H59A H 0.4844 0.8135 0.4835 0.068 Uiso 1 1 calc GR . . . .
H59B H 0.4910 0.7592 0.5422 0.068 Uiso 1 1 calc GR . . . .
H59C H 0.4475 0.8629 0.5504 0.068 Uiso 1 1 calc GR . . . .
C124 C 0.5934(3) 0.5600(3) 0.4482(2) 0.0397(9) Uani 1 1 d . . . . .
H124 H 0.6194 0.5700 0.4963 0.048 Uiso 1 1 calc R . . . .
C248 C -0.3079(3) 0.2375(3) 0.07585(19) 0.0386(9) Uani 1 1 d . . . . .
H24D H -0.3439 0.2872 0.0996 0.058 Uiso 1 1 calc GR . . . .
H24E H -0.3570 0.1746 0.0503 0.058 Uiso 1 1 calc GR . . . .
H24F H -0.2796 0.2634 0.0436 0.058 Uiso 1 1 calc GR . . . .
C61 C 0.1335(3) 0.8989(3) 0.52405(19) 0.0401(9) Uani 1 1 d . . . . .
H61A H 0.0842 0.8358 0.5106 0.060 Uiso 1 1 calc GR . . . .
H61B H 0.0967 0.9560 0.5329 0.060 Uiso 1 1 calc GR . . . .
H61C H 0.1877 0.9037 0.5660 0.060 Uiso 1 1 calc GR . . . .
C242 C -0.3610(3) 0.1671(3) 0.1868(2) 0.0341(8) Uani 1 1 d . . . . .
H242 H -0.4088 0.1941 0.1581 0.041 Uiso 1 1 calc R . . . .
C127 C 0.5655(3) 0.4445(3) 0.19736(19) 0.0336(8) Uani 1 1 d . . . . .
H12D H 0.6345 0.4867 0.2162 0.050 Uiso 1 1 calc GR . . . .
H12E H 0.5473 0.4237 0.1468 0.050 Uiso 1 1 calc GR . . . .
H12F H 0.5659 0.3846 0.2132 0.050 Uiso 1 1 calc GR . . . .
C52 C 0.3452(3) 1.0202(3) 0.2966(2) 0.0484(11) Uani 1 1 d . . . . .
H52A H 0.3087 1.0339 0.3326 0.073 Uiso 1 1 calc GR . . . .
H52B H 0.3139 1.0486 0.2601 0.073 Uiso 1 1 calc GR . . . .
H52C H 0.4187 1.0512 0.3166 0.073 Uiso 1 1 calc GR . . . .
C148 C 0.1241(3) 0.1133(3) 0.0508(2) 0.0379(9) Uani 1 1 d . . . . .
H14A H 0.0926 0.1223 0.0893 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.1209 0.0413 0.0290 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.0859 0.1424 0.0167 0.057 Uiso 1 1 calc GR . . . .
C123 C 0.5341(3) 0.4664(3) 0.4042(2) 0.0372(9) Uani 1 1 d . . . . .
H123 H 0.5204 0.4131 0.4227 0.045 Uiso 1 1 calc R . . . .
C125 C 0.6134(3) 0.6375(3) 0.42039(19) 0.0359(9) Uani 1 1 d . . . . .
H125 H 0.6530 0.7006 0.4499 0.043 Uiso 1 1 calc R . . . .
C223 C -0.2144(3) 0.7462(3) 0.2861(3) 0.0455(10) Uani 1 1 d . . . . .
H223 H -0.2481 0.7573 0.2441 0.055 Uiso 1 1 calc R . . . .
C244 C -0.3267(4) 0.0850(3) 0.2764(2) 0.0504(11) Uani 1 1 d . . . . .
H244 H -0.3496 0.0568 0.3081 0.061 Uiso 1 1 calc R . . . .
C245 C -0.2237(3) 0.0865(3) 0.2723(2) 0.0495(11) Uani 1 1 d . . . . .
H245 H -0.1768 0.0588 0.3010 0.059 Uiso 1 1 calc R . . . .
C226 C -0.1138(3) 0.7127(3) 0.4095(2) 0.0440(10) Uani 1 1 d . . . . .
H226 H -0.0803 0.7023 0.4519 0.053 Uiso 1 1 calc R . . . .
C243 C -0.3945(3) 0.1250(3) 0.2342(2) 0.0472(11) Uani 1 1 d . . . . .
H243 H -0.4640 0.1242 0.2369 0.057 Uiso 1 1 calc R . . . .
C62 C 0.3096(3) 1.0118(3) 0.4873(2) 0.0519(12) Uani 1 1 d . . . . .
H62A H 0.3578 1.0039 0.5280 0.078 Uiso 1 1 calc GR . . . .
H62B H 0.2833 1.0750 0.5004 0.078 Uiso 1 1 calc GR . . . .
H62C H 0.3461 1.0131 0.4521 0.078 Uiso 1 1 calc GR . . . .
C147 C 0.2960(3) 0.1187(3) 0.1326(2) 0.0452(10) Uani 1 1 d . . . . .
H14D H 0.3691 0.1511 0.1514 0.068 Uiso 1 1 calc GR . . . .
H14E H 0.2915 0.0466 0.1103 0.068 Uiso 1 1 calc GR . . . .
H14F H 0.2624 0.1278 0.1701 0.068 Uiso 1 1 calc GR . . . .
C224 C -0.2027(4) 0.8197(3) 0.3491(3) 0.0552(13) Uani 1 1 d . . . . .
H224 H -0.2292 0.8803 0.3500 0.066 Uiso 1 1 calc R . . . .
C143 C 0.4129(3) 0.0888(4) -0.0479(3) 0.0599(15) Uani 1 1 d . . . . .
H143 H 0.4731 0.0589 -0.0489 0.072 Uiso 1 1 calc R . . . .
C225 C -0.1516(4) 0.8032(3) 0.4107(3) 0.0591(13) Uani 1 1 d . . . . .
H225 H -0.1424 0.8533 0.4536 0.071 Uiso 1 1 calc R . . . .
C146 C 0.2409(4) 0.1810(4) -0.0405(2) 0.0574(13) Uani 1 1 d . . . . .
H146 H 0.1823 0.2136 -0.0395 0.069 Uiso 1 1 calc R . . . .
C144 C 0.3643(4) 0.1158(4) -0.1028(3) 0.0672(15) Uani 1 1 d . . . . .
H144 H 0.3885 0.1031 -0.1429 0.081 Uiso 1 1 calc R . . . .
C145 C 0.2777(5) 0.1629(5) -0.0999(3) 0.0800(18) Uani 1 1 d . . . . .
H145 H 0.2434 0.1829 -0.1381 0.096 Uiso 1 1 calc R . . . .
C4S C 0.2174(5) 0.3061(6) 0.3054(3) 0.1064(11) Uani 1 1 d . . . . .
H4SA H 0.2430 0.2921 0.2638 0.128 Uiso 1 1 calc R . . A 2
H4SB H 0.2283 0.3801 0.3262 0.128 Uiso 1 1 calc R . . A 2
C7S C 0.1808(5) 0.2579(6) 0.3988(3) 0.1064(11) Uani 1 1 d . . . . .
H7SA H 0.1859 0.2018 0.4192 0.128 Uiso 1 1 calc R . . B 2
H7SB H 0.1899 0.3217 0.4363 0.128 Uiso 1 1 calc R . . B 2
O1S O 0.2438(6) 0.3426(7) 0.3837(4) 0.1064(11) Uani 0.593(7) 1 d . . P C 1
O2S O 0.2742(9) 0.2644(11) 0.3525(6) 0.1064(11) Uani 0.407(7) 1 d . . P C 2
C6S C 0.0799(5) 0.2404(6) 0.3461(3) 0.1064(11) Uani 1 1 d . . . D 2
H6SA H 0.0329 0.2845 0.3638 0.128 Uiso 1 1 calc R . . D 2
H6SB H 0.0453 0.1693 0.3319 0.128 Uiso 1 1 calc R . . D 2
C5S C 0.1089(5) 0.2666(6) 0.2858(3) 0.1064(11) Uani 1 1 d . . . D 2
H5SA H 0.0922 0.2054 0.2453 0.128 Uiso 1 1 calc R . . D 2
H5SB H 0.0683 0.3170 0.2728 0.128 Uiso 1 1 calc R . . D 2
C1S C 0.4934(6) 0.3993(6) -0.0063(4) 0.1122(16) Uani 1 1 d D . . . .
H1S H 0.4885 0.3296 -0.0109 0.135 Uiso 1 1 calc R . . . .
C3S C 0.4093(7) 0.5421(5) -0.0087(4) 0.1122(16) Uani 1 1 d D . . . .
H3S H 0.3483 0.5714 -0.0146 0.135 Uiso 1 1 calc R . . . .
C2S C 0.4028(7) 0.4412(5) -0.0149(4) 0.1122(16) Uani 1 1 d D . . . .
H2S H 0.3371 0.4002 -0.0250 0.135 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 Si3 3.2643(9) . ?
U1 O2 2.1276(19) . ?
U1 O1 2.1567(19) . ?
U1 N2 2.268(2) . ?
U1 N1 2.266(2) . ?
Si3 N2 1.729(3) . ?
Si3 C57 1.883(3) . ?
Si3 C58 1.865(3) . ?
Si3 C59 1.872(4) . ?
Si4 N2 1.736(3) . ?
Si4 C60 1.866(4) . ?
Si4 C61 1.874(3) . ?
Si4 C62 1.873(4) . ?
Si1 N1 1.727(3) . ?
Si1 C51 1.892(4) . ?
Si1 C53 1.866(4) . ?
Si1 C52 1.870(4) . ?
Si2 N1 1.738(3) . ?
Si2 C54 1.861(3) . ?
Si2 C55 1.875(4) . ?
Si2 C56 1.869(4) . ?
O2 C21 1.365(3) . ?
O1 C11 1.361(3) . ?
C21 C26 1.406(4) . ?
C21 C22 1.415(4) . ?
C1 H1 0.9800 . ?
C1 C26 1.525(4) . ?
C1 C16 1.528(4) . ?
C1 C2 1.532(4) . ?
C26 C25 1.392(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(4) . ?
C23 C22 1.390(4) . ?
C16 C11 1.402(4) . ?
C16 C15 1.396(4) . ?
C24 C25 1.391(4) . ?
C24 C240 1.539(4) . ?
C11 C12 1.420(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C22 C220 1.540(4) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.396(4) . ?
C3 C7 1.384(4) 2_565 ?
C2 C7 1.395(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.377(4) . ?
C7 C3 1.384(4) 2_565 ?
C7 H7 0.9300 . ?
C220 C228 1.543(4) . ?
C220 C221 1.530(5) . ?
C220 C227 1.540(5) . ?
C121 C126 1.394(4) . ?
C121 C120 1.535(4) . ?
C121 C122 1.392(5) . ?
C12 C13 1.390(4) . ?
C12 C120 1.537(4) . ?
C126 H126 0.9300 . ?
C126 C125 1.385(5) . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C128 C120 1.539(5) . ?
C14 C13 1.392(4) . ?
C14 C140 1.539(4) . ?
C240 C241 1.535(4) . ?
C240 C247 1.542(4) . ?
C240 C248 1.531(5) . ?
C241 C246 1.389(5) . ?
C241 C242 1.388(4) . ?
C13 H13 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C228 H22A 0.9600 . ?
C228 H22B 0.9600 . ?
C228 H22C 0.9600 . ?
C141 C142 1.382(5) . ?
C141 C140 1.527(5) . ?
C141 C146 1.356(6) . ?
C120 C127 1.546(4) . ?
C221 C222 1.381(5) . ?
C221 C226 1.395(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C142 H142 0.9300 . ?
C142 C143 1.402(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C222 H222 0.9300 . ?
C222 C223 1.399(5) . ?
C140 C148 1.531(5) . ?
C140 C147 1.527(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C122 H122 0.9300 . ?
C122 C123 1.385(5) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C247 H24A 0.9600 . ?
C247 H24B 0.9600 . ?
C247 H24C 0.9600 . ?
C246 H246 0.9300 . ?
C246 C245 1.381(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C227 H22D 0.9600 . ?
C227 H22E 0.9600 . ?
C227 H22F 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C124 H124 0.9300 . ?
C124 C123 1.383(5) . ?
C124 C125 1.366(5) . ?
C248 H24D 0.9600 . ?
C248 H24E 0.9600 . ?
C248 H24F 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C242 H242 0.9300 . ?
C242 C243 1.388(5) . ?
C127 H12D 0.9600 . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C148 H14A 0.9600 . ?
C148 H14B 0.9600 . ?
C148 H14C 0.9600 . ?
C123 H123 0.9300 . ?
C125 H125 0.9300 . ?
C223 H223 0.9300 . ?
C223 C224 1.370(6) . ?
C244 H244 0.9300 . ?
C244 C245 1.378(6) . ?
C244 C243 1.354(6) . ?
C245 H245 0.9300 . ?
C226 H226 0.9300 . ?
C226 C225 1.378(6) . ?
C243 H243 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C147 H14D 0.9600 . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C224 H224 0.9300 . ?
C224 C225 1.372(7) . ?
C143 H143 0.9300 . ?
C143 C144 1.320(7) . ?
C225 H225 0.9300 . ?
C146 H146 0.9300 . ?
C146 C145 1.385(6) . ?
C144 H144 0.9300 . ?
C144 C145 1.370(7) . ?
C145 H145 0.9300 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S O1S 1.486(9) . ?
C4S O2S 1.363(13) . ?
C4S C5S 1.398(8) . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C7S O1S 1.504(9) . ?
C7S O2S 1.732(13) . ?
C7S C6S 1.452(8) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C6S C5S 1.495(8) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C1S H1S 0.9300 . ?
C1S C3S 1.363(7) 2_665 ?
C1S C2S 1.369(7) . ?
C3S C1S 1.363(7) 2_665 ?
C3S H3S 0.9300 . ?
C3S C2S 1.347(7) . ?
C2S H2S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 Si3 101.34(6) . . ?
O2 U1 O1 96.53(7) . . ?
O2 U1 N2 101.55(8) . . ?
O2 U1 N1 114.02(9) . . ?
O1 U1 Si3 111.37(6) . . ?
O1 U1 N2 139.99(9) . . ?
O1 U1 N1 97.19(8) . . ?
N2 U1 Si3 30.11(7) . . ?
N1 U1 Si3 131.31(7) . . ?
N1 U1 N2 107.26(9) . . ?
N2 Si3 U1 41.13(8) . . ?
N2 Si3 C57 105.09(14) . . ?
N2 Si3 C58 115.98(15) . . ?
N2 Si3 C59 112.96(16) . . ?
C57 Si3 U1 64.42(11) . . ?
C58 Si3 U1 132.96(13) . . ?
C58 Si3 C57 106.93(17) . . ?
C58 Si3 C59 107.24(18) . . ?
C59 Si3 U1 119.51(13) . . ?
C59 Si3 C57 108.23(18) . . ?
N2 Si4 C60 109.54(16) . . ?
N2 Si4 C61 112.55(15) . . ?
N2 Si4 C62 111.05(16) . . ?
C60 Si4 C61 107.50(18) . . ?
C60 Si4 C62 108.9(2) . . ?
C62 Si4 C61 107.13(19) . . ?
N1 Si1 C51 107.34(14) . . ?
N1 Si1 C53 114.21(17) . . ?
N1 Si1 C52 113.73(17) . . ?
C53 Si1 C51 107.77(18) . . ?
C53 Si1 C52 108.1(2) . . ?
C52 Si1 C51 105.16(18) . . ?
N1 Si2 C54 109.80(14) . . ?
N1 Si2 C55 113.29(17) . . ?
N1 Si2 C56 112.17(16) . . ?
C54 Si2 C55 106.19(18) . . ?
C54 Si2 C56 108.42(18) . . ?
C56 Si2 C55 106.69(19) . . ?
C21 O2 U1 153.19(17) . . ?
C11 O1 U1 148.25(17) . . ?
Si3 N2 U1 108.77(12) . . ?
Si3 N2 Si4 123.11(15) . . ?
Si4 N2 U1 128.07(14) . . ?
Si1 N1 U1 109.64(13) . . ?
Si1 N1 Si2 123.35(15) . . ?
Si2 N1 U1 126.56(13) . . ?
O2 C21 C26 118.8(2) . . ?
O2 C21 C22 121.3(2) . . ?
C26 C21 C22 119.9(3) . . ?
C26 C1 H1 106.1 . . ?
C26 C1 C16 111.9(2) . . ?
C26 C1 C2 114.4(2) . . ?
C16 C1 H1 106.1 . . ?
C16 C1 C2 111.6(2) . . ?
C2 C1 H1 106.1 . . ?
C21 C26 C1 120.3(2) . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 C1 120.2(2) . . ?
C24 C23 H23 118.1 . . ?
C24 C23 C22 123.7(3) . . ?
C22 C23 H23 118.1 . . ?
C11 C16 C1 121.2(2) . . ?
C15 C16 C1 119.1(3) . . ?
C15 C16 C11 119.6(3) . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C240 122.1(3) . . ?
C25 C24 C240 120.7(3) . . ?
O1 C11 C16 118.9(2) . . ?
O1 C11 C12 121.7(3) . . ?
C16 C11 C12 119.4(3) . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C21 C22 C220 121.4(3) . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 C220 121.0(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C2 C3 H3 119.3 . . ?
C7 C3 H3 119.3 2_565 . ?
C7 C3 C2 121.4(3) 2_565 . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 117.3(3) . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
C3 C7 C2 121.3(3) 2_565 . ?
C3 C7 H7 119.3 2_565 . ?
C2 C7 H7 119.3 . . ?
C22 C220 C228 111.2(2) . . ?
C221 C220 C22 111.4(3) . . ?
C221 C220 C228 105.9(3) . . ?
C221 C220 C227 112.0(3) . . ?
C227 C220 C22 109.5(2) . . ?
C227 C220 C228 106.7(3) . . ?
C126 C121 C120 122.7(3) . . ?
C122 C121 C126 117.5(3) . . ?
C122 C121 C120 119.5(3) . . ?
C11 C12 C120 122.0(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C120 120.7(3) . . ?
C121 C126 H126 119.5 . . ?
C125 C126 C121 120.9(3) . . ?
C125 C126 H126 119.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C120 C128 H12A 109.5 . . ?
C120 C128 H12B 109.5 . . ?
C120 C128 H12C 109.5 . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C140 123.2(3) . . ?
C13 C14 C140 119.7(3) . . ?
C24 C240 C247 110.9(2) . . ?
C241 C240 C24 110.2(2) . . ?
C241 C240 C247 108.0(3) . . ?
C248 C240 C24 107.8(3) . . ?
C248 C240 C241 112.1(3) . . ?
C248 C240 C247 107.8(3) . . ?
C246 C241 C240 120.2(3) . . ?
C242 C241 C240 123.2(3) . . ?
C242 C241 C246 116.6(3) . . ?
C12 C13 C14 123.9(3) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C220 C228 H22A 109.5 . . ?
C220 C228 H22B 109.5 . . ?
C220 C228 H22C 109.5 . . ?
H22A C228 H22B 109.5 . . ?
H22A C228 H22C 109.5 . . ?
H22B C228 H22C 109.5 . . ?
C142 C141 C140 123.5(4) . . ?
C146 C141 C142 116.6(4) . . ?
C146 C141 C140 119.7(3) . . ?
C121 C120 C12 111.2(2) . . ?
C121 C120 C128 113.8(3) . . ?
C121 C120 C127 105.1(3) . . ?
C12 C120 C128 108.8(3) . . ?
C12 C120 C127 111.7(3) . . ?
C128 C120 C127 106.1(3) . . ?
C222 C221 C220 122.7(3) . . ?
C222 C221 C226 117.2(3) . . ?
C226 C221 C220 119.8(3) . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C141 C142 H142 119.4 . . ?
C141 C142 C143 121.2(4) . . ?
C143 C142 H142 119.4 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C221 C222 H222 119.5 . . ?
C221 C222 C223 121.1(4) . . ?
C223 C222 H222 119.5 . . ?
C141 C140 C14 109.1(3) . . ?
C141 C140 C148 108.4(3) . . ?
C148 C140 C14 112.4(3) . . ?
C147 C140 C14 108.2(3) . . ?
C147 C140 C141 111.8(3) . . ?
C147 C140 C148 107.0(3) . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C121 C122 H122 119.3 . . ?
C123 C122 C121 121.4(3) . . ?
C123 C122 H122 119.3 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C240 C247 H24A 109.5 . . ?
C240 C247 H24B 109.5 . . ?
C240 C247 H24C 109.5 . . ?
H24A C247 H24B 109.5 . . ?
H24A C247 H24C 109.5 . . ?
H24B C247 H24C 109.5 . . ?
C241 C246 H246 119.1 . . ?
C245 C246 C241 121.7(4) . . ?
C245 C246 H246 119.1 . . ?
Si3 C58 H58A 109.5 . . ?
Si3 C58 H58B 109.5 . . ?
Si3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C220 C227 H22D 109.5 . . ?
C220 C227 H22E 109.5 . . ?
C220 C227 H22F 109.5 . . ?
H22D C227 H22E 109.5 . . ?
H22D C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
Si3 C59 H59A 109.5 . . ?
Si3 C59 H59B 109.5 . . ?
Si3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
C125 C124 C123 119.5(3) . . ?
C240 C248 H24D 109.5 . . ?
C240 C248 H24E 109.5 . . ?
C240 C248 H24F 109.5 . . ?
H24D C248 H24E 109.5 . . ?
H24D C248 H24F 109.5 . . ?
H24E C248 H24F 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C241 C242 H242 119.2 . . ?
C243 C242 C241 121.5(4) . . ?
C243 C242 H242 119.2 . . ?
C120 C127 H12D 109.5 . . ?
C120 C127 H12E 109.5 . . ?
C120 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C140 C148 H14A 109.5 . . ?
C140 C148 H14B 109.5 . . ?
C140 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120.0 . . ?
C126 C125 H125 119.6 . . ?
C124 C125 C126 120.8(3) . . ?
C124 C125 H125 119.6 . . ?
C222 C223 H223 119.9 . . ?
C224 C223 C222 120.2(4) . . ?
C224 C223 H223 119.9 . . ?
C245 C244 H244 120.2 . . ?
C243 C244 H244 120.2 . . ?
C243 C244 C245 119.5(4) . . ?
C246 C245 H245 120.0 . . ?
C244 C245 C246 120.0(4) . . ?
C244 C245 H245 120.0 . . ?
C221 C226 H226 119.2 . . ?
C225 C226 C221 121.6(4) . . ?
C225 C226 H226 119.2 . . ?
C242 C243 H243 119.7 . . ?
C244 C243 C242 120.6(4) . . ?
C244 C243 H243 119.7 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C140 C147 H14D 109.5 . . ?
C140 C147 H14E 109.5 . . ?
C140 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C223 C224 H224 120.3 . . ?
C223 C224 C225 119.5(4) . . ?
C225 C224 H224 120.2 . . ?
C142 C143 H143 119.6 . . ?
C144 C143 C142 120.8(4) . . ?
C144 C143 H143 119.6 . . ?
C226 C225 H225 119.8 . . ?
C224 C225 C226 120.3(4) . . ?
C224 C225 H225 119.8 . . ?
C141 C146 H146 119.2 . . ?
C141 C146 C145 121.7(4) . . ?
C145 C146 H146 119.2 . . ?
C143 C144 H144 120.5 . . ?
C143 C144 C145 119.1(4) . . ?
C145 C144 H144 120.5 . . ?
C146 C145 H145 119.7 . . ?
C144 C145 C146 120.6(5) . . ?
C144 C145 H145 119.7 . . ?
H4SA C4S H4SB 107.9 . . ?
O2S C4S H4SA 109.2 . . ?
O2S C4S H4SB 109.2 . . ?
O2S C4S C5S 111.9(7) . . ?
C5S C4S H4SA 109.2 . . ?
C5S C4S H4SB 109.2 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C7S H7SA 111.0 . . ?
O2S C7S H7SB 111.0 . . ?
C6S C7S H7SA 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
C6S C7S O2S 104.0(6) . . ?
C4S O1S C7S 101.8(6) . . ?
C4S O2S C7S 96.4(9) . . ?
C7S C6S H6SA 110.9 . . ?
C7S C6S H6SB 110.9 . . ?
C7S C6S C5S 104.2(6) . . ?
H6SA C6S H6SB 108.9 . . ?
C5S C6S H6SA 110.9 . . ?
C5S C6S H6SB 110.9 . . ?
C4S C5S C6S 109.5(6) . . ?
C4S C5S H5SA 109.8 . . ?
C4S C5S H5SB 109.8 . . ?
C6S C5S H5SA 109.8 . . ?
C6S C5S H5SB 109.8 . . ?
H5SA C5S H5SB 108.2 . . ?
C3S C1S H1S 119.4 2_665 . ?
C3S C1S C2S 121.3(8) 2_665 . ?
C2S C1S H1S 119.4 . . ?
C1S C3S H3S 120.5 2_665 . ?
C2S C3S C1S 119.1(8) . 2_665 ?
C2S C3S H3S 120.5 . . ?
C1S C2S H2S 120.2 . . ?
C3S C2S C1S 119.7(8) . . ?
C3S C2S H2S 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si3 N2 Si4 -177.4(2) . . . . ?
U1 O2 C21 C26 -24.7(6) . . . . ?
U1 O2 C21 C22 156.0(3) . . . . ?
U1 O1 C11 C16 28.5(5) . . . . ?
U1 O1 C11 C12 -153.1(3) . . . . ?
O2 C21 C26 C1 0.6(4) . . . . ?
O2 C21 C26 C25 177.6(3) . . . . ?
O2 C21 C22 C23 -176.8(3) . . . . ?
O2 C21 C22 C220 3.0(4) . . . . ?
O1 C11 C12 C13 172.5(3) . . . . ?
O1 C11 C12 C120 -11.1(4) . . . . ?
C21 C26 C25 C24 -0.7(4) . . . . ?
C21 C22 C220 C228 -177.4(3) . . . . ?
C21 C22 C220 C221 64.8(4) . . . . ?
C21 C22 C220 C227 -59.7(4) . . . . ?
C1 C26 C25 C24 176.2(3) . . . . ?
C1 C16 C11 O1 12.5(4) . . . . ?
C1 C16 C11 C12 -165.9(3) . . . . ?
C1 C16 C15 C14 173.3(3) . . . . ?
C1 C2 C7 C3 173.1(3) . . . 2_565 ?
C26 C21 C22 C23 3.9(4) . . . . ?
C26 C21 C22 C220 -176.3(3) . . . . ?
C26 C1 C16 C11 -113.7(3) . . . . ?
C26 C1 C16 C15 69.9(3) . . . . ?
C26 C1 C2 C3 -156.3(3) . . . . ?
C26 C1 C2 C7 30.7(4) . . . . ?
C23 C24 C25 C26 3.6(4) . . . . ?
C23 C24 C240 C241 -23.9(4) . . . . ?
C23 C24 C240 C247 -143.4(3) . . . . ?
C23 C24 C240 C248 98.8(3) . . . . ?
C23 C22 C220 C228 2.4(4) . . . . ?
C23 C22 C220 C221 -115.4(3) . . . . ?
C23 C22 C220 C227 120.1(3) . . . . ?
C16 C1 C26 C21 97.7(3) . . . . ?
C16 C1 C26 C25 -79.3(3) . . . . ?
C16 C1 C2 C3 -28.0(4) . . . . ?
C16 C1 C2 C7 159.0(3) . . . . ?
C16 C11 C12 C13 -9.2(4) . . . . ?
C16 C11 C12 C120 167.3(3) . . . . ?
C16 C15 C14 C13 -5.1(4) . . . . ?
C16 C15 C14 C140 175.0(3) . . . . ?
C24 C23 C22 C21 -0.9(5) . . . . ?
C24 C23 C22 C220 179.3(3) . . . . ?
C24 C240 C241 C246 -71.5(4) . . . . ?
C24 C240 C241 C242 107.3(3) . . . . ?
C11 C16 C15 C14 -3.2(4) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C11 C12 C120 C121 73.9(4) . . . . ?
C11 C12 C120 C128 -52.2(4) . . . . ?
C11 C12 C120 C127 -168.9(3) . . . . ?
C57 Si3 N2 U1 -8.63(17) . . . . ?
C57 Si3 N2 Si4 173.92(17) . . . . ?
C22 C21 C26 C1 179.9(3) . . . . ?
C22 C21 C26 C25 -3.1(4) . . . . ?
C22 C23 C24 C25 -2.8(5) . . . . ?
C22 C23 C24 C240 -179.6(3) . . . . ?
C22 C220 C221 C222 21.4(4) . . . . ?
C22 C220 C221 C226 -164.8(3) . . . . ?
C25 C24 C240 C241 159.3(3) . . . . ?
C25 C24 C240 C247 39.8(4) . . . . ?
C25 C24 C240 C248 -78.0(4) . . . . ?
C3 C2 C7 C3 -0.1(5) . . . 2_565 ?
C2 C1 C26 C21 -134.1(3) . . . . ?
C2 C1 C26 C25 48.9(4) . . . . ?
C2 C1 C16 C11 116.7(3) . . . . ?
C2 C1 C16 C15 -59.7(3) . . . . ?
C54 Si2 N1 U1 13.9(2) . . . . ?
C54 Si2 N1 Si1 -174.68(17) . . . . ?
C15 C16 C11 O1 -171.1(3) . . . . ?
C15 C16 C11 C12 10.5(4) . . . . ?
C15 C14 C13 C12 6.4(5) . . . . ?
C15 C14 C140 C141 113.0(3) . . . . ?
C15 C14 C140 C148 -7.2(4) . . . . ?
C15 C14 C140 C147 -125.1(3) . . . . ?
C7 C3 C2 C1 -173.1(3) 2_565 . . . ?
C7 C3 C2 C7 0.1(5) 2_565 . . . ?
C220 C221 C222 C223 174.2(3) . . . . ?
C220 C221 C226 C225 -174.7(3) . . . . ?
C121 C126 C125 C124 0.3(5) . . . . ?
C121 C122 C123 C124 0.5(5) . . . . ?
C126 C121 C120 C12 -141.5(3) . . . . ?
C126 C121 C120 C128 -18.2(4) . . . . ?
C126 C121 C120 C127 97.5(3) . . . . ?
C126 C121 C122 C123 -0.4(5) . . . . ?
C240 C24 C25 C26 -179.5(3) . . . . ?
C240 C241 C246 C245 179.8(3) . . . . ?
C240 C241 C242 C243 -179.3(3) . . . . ?
C241 C246 C245 C244 -0.9(6) . . . . ?
C241 C242 C243 C244 -0.1(6) . . . . ?
C13 C12 C120 C121 -109.7(3) . . . . ?
C13 C12 C120 C128 124.2(3) . . . . ?
C13 C12 C120 C127 7.4(4) . . . . ?
C13 C14 C140 C141 -66.9(4) . . . . ?
C13 C14 C140 C148 172.9(3) . . . . ?
C13 C14 C140 C147 55.0(4) . . . . ?
C51 Si1 N1 U1 -4.74(18) . . . . ?
C51 Si1 N1 Si2 -177.44(18) . . . . ?
C228 C220 C221 C222 -99.6(3) . . . . ?
C228 C220 C221 C226 74.2(4) . . . . ?
C141 C142 C143 C144 -2.6(7) . . . . ?
C141 C146 C145 C144 -0.6(9) . . . . ?
C120 C121 C126 C125 -172.6(3) . . . . ?
C120 C121 C122 C123 172.4(3) . . . . ?
C120 C12 C13 C14 -175.8(3) . . . . ?
C221 C222 C223 C224 -0.4(5) . . . . ?
C221 C226 C225 C224 1.0(6) . . . . ?
C60 Si4 N2 U1 15.1(2) . . . . ?
C60 Si4 N2 Si3 -167.95(19) . . . . ?
C142 C141 C140 C14 116.8(4) . . . . ?
C142 C141 C140 C148 -120.6(4) . . . . ?
C142 C141 C140 C147 -2.9(5) . . . . ?
C142 C141 C146 C145 0.2(7) . . . . ?
C142 C143 C144 C145 2.2(8) . . . . ?
C55 Si2 N1 U1 132.42(19) . . . . ?
C55 Si2 N1 Si1 -56.2(2) . . . . ?
C222 C221 C226 C225 -0.6(5) . . . . ?
C222 C223 C224 C225 0.8(6) . . . . ?
C140 C14 C13 C12 -173.7(3) . . . . ?
C140 C141 C142 C143 177.3(3) . . . . ?
C140 C141 C146 C145 -176.0(5) . . . . ?
C53 Si1 N1 U1 114.66(18) . . . . ?
C53 Si1 N1 Si2 -58.0(2) . . . . ?
C122 C121 C126 C125 0.0(5) . . . . ?
C122 C121 C120 C12 46.1(4) . . . . ?
C122 C121 C120 C128 169.4(3) . . . . ?
C122 C121 C120 C127 -74.9(3) . . . . ?
C56 Si2 N1 U1 -106.72(19) . . . . ?
C56 Si2 N1 Si1 64.7(2) . . . . ?
C247 C240 C241 C246 49.7(4) . . . . ?
C247 C240 C241 C242 -131.4(3) . . . . ?
C246 C241 C242 C243 -0.4(5) . . . . ?
C58 Si3 N2 U1 -126.47(16) . . . . ?
C58 Si3 N2 Si4 56.1(2) . . . . ?
C227 C220 C221 C222 144.5(3) . . . . ?
C227 C220 C221 C226 -41.8(4) . . . . ?
C59 Si3 N2 U1 109.16(17) . . . . ?
C59 Si3 N2 Si4 -68.3(2) . . . . ?
C248 C240 C241 C246 168.4(3) . . . . ?
C248 C240 C241 C242 -12.8(4) . . . . ?
C61 Si4 N2 U1 134.64(19) . . . . ?
C61 Si4 N2 Si3 -48.4(2) . . . . ?
C242 C241 C246 C245 0.9(5) . . . . ?
C52 Si1 N1 U1 -120.62(17) . . . . ?
C52 Si1 N1 Si2 66.7(2) . . . . ?
C123 C124 C125 C126 -0.2(5) . . . . ?
C125 C124 C123 C122 -0.2(5) . . . . ?
C223 C224 C225 C226 -1.1(7) . . . . ?
C245 C244 C243 C242 0.1(7) . . . . ?
C226 C221 C222 C223 0.3(5) . . . . ?
C243 C244 C245 C246 0.4(7) . . . . ?
C62 Si4 N2 U1 -105.3(2) . . . . ?
C62 Si4 N2 Si3 71.7(2) . . . . ?
C143 C144 C145 C146 -0.7(9) . . . . ?
C146 C141 C142 C143 1.3(6) . . . . ?
C146 C141 C140 C14 -67.3(4) . . . . ?
C146 C141 C140 C148 55.3(5) . . . . ?
C146 C141 C140 C147 173.0(4) . . . . ?
C7S C6S C5S C4S -5.6(9) . . . . ?
O2S C4S C5S C6S 31.5(11) . . . . ?
O2S C7S C6S C5S -15.5(9) . . . . ?
C6S C7S O2S C4S 31.9(9) . . . . ?
C5S C4S O2S C7S -37.1(10) . . . . ?
C1S C3S C2S C1S -0.2(13) 2_665 . . . ?
C3S C1S C2S C3S 0.2(13) 2_665 . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 5 -28 0.0574 -0.0372 4.9943 -27.9556 -0.9804 -0.1838 0.0134
0 -5 28 0.0574 0.0372 -4.9943 27.9556 0.9804 0.1838 -0.0134
-18 5 6 0.2688 -18.0123 4.9833 6.0262 -0.0279 -0.0127 -0.9837
18 -5 -6 0.2688 18.0123 -4.9833 -6.0262 0.0279 0.0127 0.9837
0 -19 15 0.0380 0.0314 -18.9877 14.9747 0.3263 0.9537 0.1364
0 19 -15 0.0380 -0.0314 18.9877 -14.9747 -0.3263 -0.9537 -0.1364

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
