# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_km23-3
_database_code_depnum_ccdc_archive 'CCDC 2072156'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_km23-3              
;
PROBLEM: Short Inter XH3 .. XHn     H10N     ..H11E     .       1.94 Ang.  
RESPONSE: This is very likely due to disorder
;
_vrf_PLAT910_km23-3              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: This happens quite easily when Mo radiation is used.
;
_vrf_PLAT973_km23-3              
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.95 eA-3  
RESPONSE: Uranium is a very heavy atom; finding some small residuals on it 
is quite common.
;
# end Validation Reply Form

_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 K N2 O24 Si6 U2'
_chemical_formula_sum            'C72 H162 K N2 O24 Si6 U2'
_chemical_formula_weight         2123.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H178 N2 O24 Si6 K1 U1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.4396(3)
_cell_length_b                   17.7067(3)
_cell_length_c                   25.0094(5)
_cell_angle_alpha                80.0596(15)
_cell_angle_beta                 88.3887(15)
_cell_angle_gamma                71.6290(16)
_cell_volume                     5561.21(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25359
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      29.2780
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.311
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            'clear dark brown'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2174
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -2 0.1360
2 1 2 0.1530
0 2 1 0.0872
-1 0 -2 0.1562
0 -1 0 0.0572
0 1 0 0.0867
0 0 -1 0.1899
0 0 1 0.2309
-9 -25 -8 0.1120
0 -1 -1 0.1479
4 1 5 0.1281
-5 2 -4 0.1237
0 5 2 0.0733
0 -5 -2 0.0883
-2 5 -3 0.0639
-1 4 -5 0.1139
-2 0 5 0.1984
5 4 -3 0.2655
5 1 4 0.1420

_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.144
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -1.0000 -2.0000 -0.1022 0.0342 0.0492
2.0000 1.0000 2.0000 0.1022 -0.0342 -0.0492
-0.0000 2.0000 1.0000 -0.0218 0.0129 -0.0817
-1.0000 -0.0000 -2.0000 -0.0800 -0.0056 0.0125
0.0000 -1.0000 -0.0000 0.0203 0.0039 0.0375
-0.0000 1.0000 0.0000 -0.0203 -0.0039 -0.0375
-0.0000 0.0000 -1.0000 -0.0188 -0.0208 0.0067
0.0000 -0.0000 1.0000 0.0188 0.0208 -0.0067
-8.6891 -24.6146 -7.9074 -0.0182 0.2450 0.9693
0.0000 -1.0000 -1.0000 0.0015 -0.0168 0.0442
4.0000 1.0000 4.9999 0.2435 -0.0437 -0.0675
-5.0000 2.0000 -3.9999 -0.3280 0.0886 -0.0527
-0.0000 5.0000 2.0000 -0.0639 0.0218 -0.2010
0.0000 -5.0000 -2.0000 0.0639 -0.0218 0.2010
-2.0000 5.0000 -2.9999 -0.2427 -0.0102 -0.1694
-1.0000 4.0000 -4.9999 -0.2176 -0.0838 -0.1177
-2.0000 -0.0000 5.0000 0.0090 0.1758 -0.0350
5.0000 4.0000 -3.0000 0.0748 -0.2578 -0.1259
5.0000 1.0000 3.9999 0.2672 -0.1005 -0.0600

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.679
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  58.00   1.00   12.50    --   11.66-108.00  -0.00   66
  2  ω     15.00  86.00   1.00   12.50    --   11.66  38.00-180.00   71
  3  ω    -29.00  89.00   1.00   12.50    --   11.66  19.00 120.00  118
  4  ω     75.00 100.00   1.00   12.50    --   11.66 178.00-180.00   25
  5  ω    -17.00  15.00   1.00   12.50    --  -11.81 -77.00   0.00   32
  6  ω    -34.00  -7.00   1.00   12.50    --  -11.81 -77.00-120.00   27
  7  ω    -23.00  17.00   1.00   12.50    --  -11.81 -77.00 150.00   40
  8  ω    -36.00  -8.00   1.00   12.50    --  -11.81 -77.00-150.00   28
  9  ω    -27.00  -2.00   1.00   12.50    --  -11.81  77.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0424604000
_diffrn_orient_matrix_UB_12      -0.0202867000
_diffrn_orient_matrix_UB_13      0.0187904000
_diffrn_orient_matrix_UB_21      -0.0359366000
_diffrn_orient_matrix_UB_22      -0.0039472000
_diffrn_orient_matrix_UB_23      0.0207903000
_diffrn_orient_matrix_UB_31      0.0008480000
_diffrn_orient_matrix_UB_32      -0.0375395000
_diffrn_orient_matrix_UB_33      -0.0066644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19930
_reflns_number_total             26553
_reflns_odcompleteness_completeness 99.85
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         4.644
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         26553
_refine_ls_number_restraints     896
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.068
_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)+(0.0558P)²+10.3587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O106-C106
 2.4 with sigma of 0.02
 O104-C109 \\sim O107-C109 \\sim O105-C101 \\sim O102-C101 \\sim O106-C105
\\sim O103-C105
 with sigma of 0.02
 Si6-O102 \\sim Si7-O105 \\sim Si6-O103 \\sim Si7-O106 \\sim Si6-O104 \\sim
Si7-O107
 with sigma of 0.02
 Si7-O101 \\sim Si6-O101
 with sigma of 0.02
 C113-C115 \\sim C113-C114 \\sim C113-C116 \\sim C102-C101 \\sim C103-C101
\\sim C104-C101
 with sigma of 0.02
 O102-C101 \\sim O105-C113 \\sim O103-C105 \\sim O106-C105 \\sim O107-C109
\\sim O104-C109
 with sigma of 0.02
 C26-C25 \\sim C29-C25 \\sim C30-C25 \\sim C27-C25 \\sim C31-C25 \\sim C28-C25
 with sigma of 0.02
 C116-C115 \\sim C115-C114 \\sim C114-C116
 with sigma of 0.02
 C103-C102 \\sim C102-C104 \\sim C103-C104
 with sigma of 0.02
 C27-C26 \\sim C26-C28 \\sim C28-C27
 with sigma of 0.02
 C31-C29 \\sim C29-C30 \\sim C30-C31
 with sigma of 0.02
 C106-C105 \\sim C107-C105 \\sim C108-C105
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C91) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C84) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C114)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C21, C22, C23, C24, C25,
 C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C41, C42, C43, C44, C45, C46,
  C47, C48, C49, C50, C51, C52, C61, C62, C63, C64, C65, C66, C67, C68, C69,
 C70, C71, C72, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92,
 C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113,
 C114, C115, C116, O1, O2, O3, O4, O21, O22, O23, O24, O41, O42, O43, O44, O61,
 O62, O63, O64, O81, O82, O83, O84, O101, O102, O103, O104, O105, O106, O107,
 Si6, Si7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Si7)=Sof(O105)=Sof(O106)=Sof(O107)=Sof(C113)=Sof(C114)=Sof(H11M)=
 Sof(H11N)=Sof(H11O)=Sof(C115)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C116)=
 Sof(H11S)=Sof(H11T)=Sof(H11U)=1-FVAR(1)
 Sof(Si6)=Sof(O102)=Sof(O103)=Sof(O104)=Sof(C101)=Sof(C102)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C104)=
 Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,
 H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O),
 C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,
 H11H,H11I), C112(H11J,H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R),
 C116(H11S,H11T,H11U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.21552(2) 0.58048(2) 0.76729(2) 0.01852(5) Uani 1 1 d . . . . .
U2 U 0.30429(2) 0.39224(2) 0.74416(2) 0.02380(5) Uani 1 1 d . . . . .
K1 K 0.21085(10) 0.78993(7) 0.73254(5) 0.0324(3) Uani 1 1 d . . . . .
Si1 Si 0.31860(11) 0.66970(8) 0.63989(5) 0.0230(3) Uani 1 1 d . . . . .
Si2 Si -0.03648(11) 0.75486(8) 0.75461(6) 0.0260(3) Uani 1 1 d . . . . .
Si3 Si 0.33185(12) 0.68256(8) 0.85737(5) 0.0267(3) Uani 1 1 d . . . . .
Si4 Si 0.21916(12) 0.29606(8) 0.87350(5) 0.0256(3) Uani 1 1 d . . . . .
Si5 Si 0.56693(11) 0.24089(9) 0.74361(6) 0.0295(3) Uani 1 1 d . . . . .
Si6 Si 0.2033(7) 0.3109(6) 0.6378(4) 0.0398(14) Uani 0.465(6) 1 d D . P A 1
Si7 Si 0.1895(6) 0.3195(5) 0.6394(3) 0.0414(13) Uani 0.535(6) 1 d D . P A 2
O1 O 0.2680(3) 0.64495(19) 0.69672(12) 0.0239(7) Uani 1 1 d . . . . .
O2 O 0.4404(3) 0.6171(2) 0.63515(14) 0.0301(7) Uani 1 1 d . . . . .
O3 O 0.2576(3) 0.6627(2) 0.58733(14) 0.0346(8) Uani 1 1 d . . . . .
O4 O 0.3171(3) 0.7624(2) 0.64112(13) 0.0282(7) Uani 1 1 d . . . . .
O21 O 0.0703(3) 0.68070(19) 0.76511(13) 0.0250(7) Uani 1 1 d . . . . .
O22 O -0.1096(3) 0.7496(2) 0.70609(14) 0.0363(8) Uani 1 1 d . . . . .
O23 O 0.0021(3) 0.8344(2) 0.73386(17) 0.0425(9) Uani 1 1 d . . . . .
O24 O -0.1092(3) 0.7645(2) 0.80703(15) 0.0397(9) Uani 1 1 d . . . . .
O41 O 0.2773(3) 0.64374(19) 0.81772(13) 0.0251(7) Uani 1 1 d . . . . .
O42 O 0.3124(3) 0.7760(2) 0.82483(15) 0.0397(9) Uani 1 1 d . . . . .
O43 O 0.2755(3) 0.6906(2) 0.91499(14) 0.0373(9) Uani 1 1 d . . . . .
O44 O 0.4552(3) 0.6359(2) 0.86977(15) 0.0397(9) Uani 1 1 d . . . . .
O61 O 0.2454(3) 0.33494(19) 0.81396(13) 0.0280(8) Uani 1 1 d . . . . .
O62 O 0.1436(3) 0.3647(2) 0.90534(14) 0.0348(8) Uani 1 1 d . . . . .
O63 O 0.3224(3) 0.2496(2) 0.91360(15) 0.0378(8) Uani 1 1 d . . . . .
O64 O 0.1676(3) 0.2276(2) 0.86600(14) 0.0348(8) Uani 1 1 d . . . . .
O81 O 0.4532(3) 0.3040(2) 0.74755(18) 0.0489(11) Uani 1 1 d . . . . .
O82 O 0.6412(5) 0.2507(4) 0.7892(2) 0.0897(18) Uani 1 1 d . . . . .
O83 O 0.5685(4) 0.1481(2) 0.75225(17) 0.0473(10) Uani 1 1 d . . . . .
O84 O 0.6107(4) 0.2626(3) 0.68439(17) 0.0648(14) Uani 1 1 d . . . . .
O101 O 0.2507(3) 0.3401(2) 0.68599(15) 0.0408(9) Uani 1 1 d D . . . .
O102 O 0.2651(10) 0.2157(5) 0.6362(4) 0.069(3) Uani 0.465(6) 1 d D . P A 1
O103 O 0.0784(7) 0.3282(6) 0.6382(4) 0.0519(19) Uani 0.465(6) 1 d D . P A 1
O104 O 0.2428(10) 0.3568(7) 0.5836(3) 0.051(2) Uani 0.465(6) 1 d D . P A 1
O105 O 0.1562(8) 0.2407(5) 0.6547(4) 0.066(2) Uani 0.535(6) 1 d D . P A 2
O106 O 0.0814(6) 0.3923(6) 0.6212(3) 0.0596(18) Uani 0.535(6) 1 d D . P A 2
O107 O 0.2617(9) 0.3140(8) 0.5867(3) 0.069(2) Uani 0.535(6) 1 d D . P A 2
N1 N 0.1803(3) 0.5006(2) 0.72861(16) 0.0281(9) Uani 1 1 d . . . . .
N2 N 0.3392(3) 0.4740(2) 0.78280(16) 0.0271(9) Uani 1 1 d . . . . .
C1 C 0.4876(5) 0.5371(3) 0.6223(2) 0.0357(10) Uani 1 1 d . . . . .
C2 C 0.6021(5) 0.5139(4) 0.6406(3) 0.0626(17) Uani 1 1 d . . . . .
H2A H 0.606817 0.506512 0.680347 0.094 Uiso 1 1 calc R U . . .
H2B H 0.631096 0.556809 0.624782 0.094 Uiso 1 1 calc R U . . .
H2C H 0.642132 0.463348 0.628620 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4332(5) 0.4794(3) 0.6516(3) 0.0492(15) Uani 1 1 d . . . . .
H3A H 0.470537 0.424448 0.645504 0.074 Uiso 1 1 calc R U . . .
H3B H 0.360758 0.495576 0.637759 0.074 Uiso 1 1 calc R U . . .
H3C H 0.433336 0.480749 0.690646 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4816(6) 0.5412(4) 0.5615(2) 0.0523(15) Uani 1 1 d . . . . .
H4A H 0.515055 0.580113 0.543233 0.078 Uiso 1 1 calc R U . . .
H4B H 0.407942 0.558347 0.549277 0.078 Uiso 1 1 calc R U . . .
H4C H 0.517904 0.487732 0.552493 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1474(5) 0.6837(4) 0.5721(2) 0.0397(11) Uani 1 1 d . . . . .
C6 C 0.1443(6) 0.7002(5) 0.5101(2) 0.0565(17) Uani 1 1 d . . . . .
H6A H 0.190778 0.652839 0.496679 0.085 Uiso 1 1 calc R U . . .
H6B H 0.167672 0.747096 0.497088 0.085 Uiso 1 1 calc R U . . .
H6C H 0.072417 0.711134 0.496707 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1115(6) 0.6124(4) 0.5938(3) 0.0586(16) Uani 1 1 d . . . . .
H7A H 0.039483 0.622889 0.580702 0.088 Uiso 1 1 calc R U . . .
H7B H 0.113723 0.603504 0.633537 0.088 Uiso 1 1 calc R U . . .
H7C H 0.157733 0.564229 0.581159 0.088 Uiso 1 1 calc R U . . .
C8 C 0.0838(5) 0.7580(4) 0.5941(2) 0.0504(14) Uani 1 1 d . . . . .
H8A H 0.111199 0.802758 0.580613 0.076 Uiso 1 1 calc R U . . .
H8B H 0.088619 0.746716 0.633861 0.076 Uiso 1 1 calc R U . . .
H8C H 0.010324 0.772901 0.582080 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3707(5) 0.8122(3) 0.6074(2) 0.0355(10) Uani 1 1 d . . . . .
C10 C 0.4801(5) 0.7909(4) 0.6301(3) 0.0536(15) Uani 1 1 d . . . . .
H10A H 0.477321 0.799707 0.667798 0.080 Uiso 1 1 calc R U . . .
H10B H 0.516637 0.825156 0.608440 0.080 Uiso 1 1 calc R U . . .
H10C H 0.517846 0.734072 0.628799 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3073(6) 0.8988(3) 0.6119(3) 0.0534(16) Uani 1 1 d . . . . .
H11A H 0.236092 0.911015 0.597202 0.080 Uiso 1 1 calc R U . . .
H11B H 0.340968 0.935934 0.591271 0.080 Uiso 1 1 calc R U . . .
H11C H 0.304164 0.905148 0.650136 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3701(5) 0.8006(4) 0.5480(2) 0.0472(14) Uani 1 1 d . . . . .
H12A H 0.410769 0.744830 0.545264 0.071 Uiso 1 1 calc R U . . .
H12B H 0.401459 0.837786 0.525576 0.071 Uiso 1 1 calc R U . . .
H12C H 0.297711 0.811834 0.535363 0.071 Uiso 1 1 calc R U . . .
C21 C -0.1877(5) 0.7097(4) 0.7048(2) 0.0455(12) Uani 1 1 d . . . . .
C22 C -0.1480(5) 0.6257(4) 0.7389(3) 0.0518(14) Uani 1 1 d . . . . .
H22A H -0.077373 0.597656 0.727816 0.078 Uiso 1 1 calc R U . . .
H22B H -0.195233 0.595139 0.733545 0.078 Uiso 1 1 calc R U . . .
H22C H -0.145833 0.630173 0.777352 0.078 Uiso 1 1 calc R U . . .
C23 C -0.2011(6) 0.7048(5) 0.6452(3) 0.0641(18) Uani 1 1 d . . . . .
H23A H -0.218074 0.759037 0.623295 0.096 Uiso 1 1 calc R U . . .
H23B H -0.258074 0.682527 0.641211 0.096 Uiso 1 1 calc R U . . .
H23C H -0.135760 0.669783 0.632748 0.096 Uiso 1 1 calc R U . . .
C24 C -0.2897(5) 0.7612(5) 0.7264(3) 0.0584(16) Uani 1 1 d . . . . .
H24A H -0.278398 0.765167 0.764245 0.088 Uiso 1 1 calc R U . . .
H24B H -0.344528 0.735981 0.724509 0.088 Uiso 1 1 calc R U . . .
H24C H -0.311632 0.815388 0.704356 0.088 Uiso 1 1 calc R U . . .
C25 C -0.0559(5) 0.9180(4) 0.7108(3) 0.0597(15) Uani 1 1 d D U . . .
C26 C -0.0915(15) 0.9640(9) 0.7535(6) 0.091(4) Uani 0.492(9) 1 d D U P B 1
H26A H -0.143945 0.944431 0.774446 0.137 Uiso 0.492(9) 1 calc R U P B 1
H26B H -0.122980 1.021138 0.737800 0.137 Uiso 0.492(9) 1 calc R U P B 1
H26C H -0.031945 0.957660 0.777473 0.137 Uiso 0.492(9) 1 calc R U P B 1
C27 C 0.0200(12) 0.9504(9) 0.6760(7) 0.083(4) Uani 0.492(9) 1 d D U P B 1
H27A H 0.069220 0.961513 0.699264 0.124 Uiso 0.492(9) 1 calc R U P B 1
H27B H -0.018819 1.000363 0.651894 0.124 Uiso 0.492(9) 1 calc R U P B 1
H27C H 0.058848 0.910260 0.654104 0.124 Uiso 0.492(9) 1 calc R U P B 1
C28 C -0.1437(12) 0.9242(9) 0.6725(7) 0.084(3) Uani 0.492(9) 1 d D U P B 1
H28A H -0.116677 0.888530 0.645890 0.126 Uiso 0.492(9) 1 calc R U P B 1
H28B H -0.172593 0.980077 0.653583 0.126 Uiso 0.492(9) 1 calc R U P B 1
H28C H -0.198877 0.907973 0.693114 0.126 Uiso 0.492(9) 1 calc R U P B 1
C29 C -0.1656(10) 0.9385(8) 0.7324(7) 0.084(4) Uani 0.508(9) 1 d D U P B 2
H29A H -0.207570 0.914708 0.713248 0.126 Uiso 0.508(9) 1 calc R U P B 2
H29B H -0.197846 0.997327 0.726624 0.126 Uiso 0.508(9) 1 calc R U P B 2
H29C H -0.162399 0.916794 0.771315 0.126 Uiso 0.508(9) 1 calc R U P B 2
C30 C -0.0005(13) 0.9689(8) 0.7315(8) 0.091(4) Uani 0.508(9) 1 d D U P B 2
H30A H 0.073375 0.951619 0.721574 0.136 Uiso 0.508(9) 1 calc R U P B 2
H30B H -0.005028 0.962731 0.771065 0.136 Uiso 0.508(9) 1 calc R U P B 2
H30C H -0.033421 1.025731 0.715275 0.136 Uiso 0.508(9) 1 calc R U P B 2
C31 C -0.0562(14) 0.9251(9) 0.6527(5) 0.086(4) Uani 0.508(9) 1 d D U P B 2
H31A H 0.013183 0.894713 0.641396 0.129 Uiso 0.508(9) 1 calc R U P B 2
H31B H -0.072858 0.982153 0.636079 0.129 Uiso 0.508(9) 1 calc R U P B 2
H31C H -0.108984 0.903366 0.641054 0.129 Uiso 0.508(9) 1 calc R U P B 2
C32 C -0.0961(5) 0.7689(3) 0.8635(2) 0.0380(11) Uani 1 1 d . . . . .
C33 C -0.0884(6) 0.6886(4) 0.8974(3) 0.0560(17) Uani 1 1 d . . . . .
H33A H -0.022832 0.648412 0.889906 0.084 Uiso 1 1 calc R U . . .
H33B H -0.147996 0.671921 0.888438 0.084 Uiso 1 1 calc R U . . .
H33C H -0.089451 0.693038 0.935931 0.084 Uiso 1 1 calc R U . . .
C34 C 0.0018(6) 0.7917(5) 0.8716(3) 0.0626(17) Uani 1 1 d . . . . .
H34A H 0.006324 0.799607 0.909125 0.094 Uiso 1 1 calc R U . . .
H34B H -0.001723 0.841781 0.846724 0.094 Uiso 1 1 calc R U . . .
H34C H 0.063915 0.748252 0.864001 0.094 Uiso 1 1 calc R U . . .
C35 C -0.1953(6) 0.8321(4) 0.8772(3) 0.0612(18) Uani 1 1 d . . . . .
H35A H -0.255443 0.812605 0.874990 0.092 Uiso 1 1 calc R U . . .
H35B H -0.206218 0.882479 0.851256 0.092 Uiso 1 1 calc R U . . .
H35C H -0.188152 0.841929 0.914024 0.092 Uiso 1 1 calc R U . . .
C41 C 0.3294(7) 0.8448(4) 0.8416(3) 0.0591(15) Uani 1 1 d . . . . .
C42 C 0.3391(9) 0.8999(5) 0.7932(4) 0.096(3) Uani 1 1 d . . . . .
H42A H 0.275611 0.915197 0.770188 0.144 Uiso 1 1 calc R U . . .
H42B H 0.400128 0.873398 0.773179 0.144 Uiso 1 1 calc R U . . .
H42C H 0.347976 0.948339 0.803555 0.144 Uiso 1 1 calc R U . . .
C43 C 0.2288(9) 0.8833(6) 0.8716(5) 0.113(3) Uani 1 1 d . U . . .
H43A H 0.175565 0.920502 0.845189 0.169 Uiso 1 1 calc R U . . .
H43B H 0.245058 0.913010 0.897939 0.169 Uiso 1 1 calc R U . . .
H43C H 0.202008 0.840736 0.890546 0.169 Uiso 1 1 calc R U . . .
C44 C 0.4193(9) 0.8226(6) 0.8805(4) 0.104(3) Uani 1 1 d . U . . .
H44A H 0.408207 0.785899 0.912481 0.156 Uiso 1 1 calc R U . . .
H44B H 0.425237 0.871491 0.891567 0.156 Uiso 1 1 calc R U . . .
H44C H 0.483948 0.795749 0.863058 0.156 Uiso 1 1 calc R U . . .
C45 C 0.2854(5) 0.6342(4) 0.9653(2) 0.0449(12) Uani 1 1 d . . . . .
C46 C 0.1948(7) 0.6727(6) 0.9983(3) 0.089(2) Uani 1 1 d . . . . .
H46A H 0.195971 0.726593 1.002045 0.133 Uiso 1 1 calc R U . . .
H46B H 0.200097 0.639320 1.034341 0.133 Uiso 1 1 calc R U . . .
H46C H 0.128928 0.677373 0.980086 0.133 Uiso 1 1 calc R U . . .
C47 C 0.3834(8) 0.6314(7) 0.9940(3) 0.096(3) Uani 1 1 d . U . . .
H47A H 0.443449 0.589962 0.982414 0.144 Uiso 1 1 calc R U . . .
H47B H 0.376108 0.618268 1.033326 0.144 Uiso 1 1 calc R U . . .
H47C H 0.394745 0.684135 0.985061 0.144 Uiso 1 1 calc R U . . .
C48 C 0.2816(9) 0.5572(5) 0.9553(4) 0.099(3) Uani 1 1 d . U . . .
H48A H 0.217388 0.565193 0.934477 0.148 Uiso 1 1 calc R U . . .
H48B H 0.282174 0.521580 0.990069 0.148 Uiso 1 1 calc R U . . .
H48C H 0.342817 0.532487 0.934722 0.148 Uiso 1 1 calc R U . . .
C49 C 0.5416(5) 0.5957(4) 0.8390(2) 0.0450(12) Uani 1 1 d . . . . .
C50 C 0.6372(6) 0.6117(6) 0.8599(3) 0.072(2) Uani 1 1 d . . . . .
H50A H 0.627657 0.669720 0.851906 0.107 Uiso 1 1 calc R U . . .
H50B H 0.699984 0.582505 0.842096 0.107 Uiso 1 1 calc R U . . .
H50C H 0.645573 0.592994 0.899270 0.107 Uiso 1 1 calc R U . . .
C51 C 0.5212(5) 0.6287(5) 0.7786(3) 0.0606(17) Uani 1 1 d . . . . .
H51A H 0.459751 0.617189 0.766333 0.091 Uiso 1 1 calc R U . . .
H51B H 0.582535 0.602851 0.758469 0.091 Uiso 1 1 calc R U . . .
H51C H 0.508304 0.687194 0.772159 0.091 Uiso 1 1 calc R U . . .
C52 C 0.5536(6) 0.5068(4) 0.8487(4) 0.073(2) Uani 1 1 d . . . . .
H52A H 0.562195 0.485723 0.887755 0.110 Uiso 1 1 calc R U . . .
H52B H 0.615439 0.478079 0.830055 0.110 Uiso 1 1 calc R U . . .
H52C H 0.490998 0.498891 0.834600 0.110 Uiso 1 1 calc R U . . .
C61 C 0.0508(5) 0.4313(3) 0.8884(2) 0.0368(10) Uani 1 1 d . . . . .
C62 C 0.0831(5) 0.4988(3) 0.8534(3) 0.0513(16) Uani 1 1 d . . . . .
H62A H 0.111237 0.481655 0.819323 0.077 Uiso 1 1 calc R U . . .
H62B H 0.137031 0.510758 0.872939 0.077 Uiso 1 1 calc R U . . .
H62C H 0.021886 0.547378 0.845457 0.077 Uiso 1 1 calc R U . . .
C63 C -0.0242(6) 0.4061(4) 0.8571(3) 0.0612(17) Uani 1 1 d . . . . .
H63A H -0.087727 0.452144 0.846893 0.092 Uiso 1 1 calc R U . . .
H63B H -0.042824 0.361853 0.879731 0.092 Uiso 1 1 calc R U . . .
H63C H 0.009332 0.387971 0.824211 0.092 Uiso 1 1 calc R U . . .
C64 C 0.0031(6) 0.4576(4) 0.9398(2) 0.0497(15) Uani 1 1 d . . . . .
H64A H 0.052591 0.474787 0.958965 0.075 Uiso 1 1 calc R U . . .
H64B H -0.012595 0.412472 0.963003 0.075 Uiso 1 1 calc R U . . .
H64C H -0.061794 0.502838 0.930917 0.075 Uiso 1 1 calc R U . . .
C65 C 0.3887(5) 0.2779(4) 0.9435(3) 0.0478(12) Uani 1 1 d . . . . .
C66 C 0.4158(6) 0.3473(4) 0.9082(3) 0.0657(19) Uani 1 1 d . . . . .
H66A H 0.352025 0.393590 0.899446 0.099 Uiso 1 1 calc R U . . .
H66B H 0.446597 0.330220 0.874521 0.099 Uiso 1 1 calc R U . . .
H66C H 0.466368 0.362827 0.927792 0.099 Uiso 1 1 calc R U . . .
C67 C 0.3347(7) 0.3047(5) 0.9940(3) 0.075(2) Uani 1 1 d . . . . .
H67A H 0.382307 0.320480 1.015424 0.112 Uiso 1 1 calc R U . . .
H67B H 0.315210 0.260111 1.015650 0.112 Uiso 1 1 calc R U . . .
H67C H 0.271409 0.350902 0.983508 0.112 Uiso 1 1 calc R U . . .
C68 C 0.4864(6) 0.2067(5) 0.9594(4) 0.080(2) Uani 1 1 d . . . . .
H68A H 0.525118 0.193087 0.926714 0.120 Uiso 1 1 calc R U . . .
H68B H 0.466676 0.160205 0.977762 0.120 Uiso 1 1 calc R U . . .
H68C H 0.530868 0.220684 0.983895 0.120 Uiso 1 1 calc R U . . .
C69 C 0.1448(5) 0.1652(3) 0.9051(2) 0.0401(11) Uani 1 1 d . . . . .
C70 C 0.1102(7) 0.1954(4) 0.9587(3) 0.0613(18) Uani 1 1 d . . . . .
H70A H 0.092327 0.153143 0.984113 0.092 Uiso 1 1 calc R U . . .
H70B H 0.048632 0.243865 0.951843 0.092 Uiso 1 1 calc R U . . .
H70C H 0.167463 0.208362 0.974468 0.092 Uiso 1 1 calc R U . . .
C71 C 0.2417(6) 0.0925(4) 0.9145(3) 0.0599(17) Uani 1 1 d . . . . .
H71A H 0.298242 0.106877 0.929849 0.090 Uiso 1 1 calc R U . . .
H71B H 0.263489 0.074204 0.879972 0.090 Uiso 1 1 calc R U . . .
H71C H 0.226550 0.049014 0.939935 0.090 Uiso 1 1 calc R U . . .
C72 C 0.0587(7) 0.1467(5) 0.8787(3) 0.075(2) Uani 1 1 d . . . . .
H72A H 0.040265 0.103374 0.902596 0.113 Uiso 1 1 calc R U . . .
H72B H 0.082292 0.129538 0.844060 0.113 Uiso 1 1 calc R U . . .
H72C H -0.002953 0.195224 0.872272 0.113 Uiso 1 1 calc R U . . .
C81 C 0.7254(6) 0.2762(5) 0.7965(3) 0.0570(14) Uani 1 1 d . . . . .
C82 C 0.7269(8) 0.2811(6) 0.8564(3) 0.081(2) Uani 1 1 d . . . . .
H82A H 0.786669 0.297808 0.864909 0.122 Uiso 1 1 calc R U . . .
H82B H 0.733245 0.227922 0.878025 0.122 Uiso 1 1 calc R U . . .
H82C H 0.661599 0.320558 0.865098 0.122 Uiso 1 1 calc R U . . .
C83 C 0.7040(8) 0.3595(5) 0.7589(4) 0.092(3) Uani 1 1 d . . . . .
H83A H 0.630506 0.391928 0.761511 0.138 Uiso 1 1 calc R U . . .
H83B H 0.717993 0.351463 0.721252 0.138 Uiso 1 1 calc R U . . .
H83C H 0.749802 0.387738 0.770099 0.138 Uiso 1 1 calc R U . . .
C84 C 0.8234(8) 0.2181(7) 0.7810(4) 0.112(3) Uani 1 1 d . U . . .
H84A H 0.884013 0.227681 0.796062 0.168 Uiso 1 1 calc R U . . .
H84B H 0.827044 0.225473 0.741281 0.168 Uiso 1 1 calc R U . . .
H84C H 0.823985 0.162866 0.795244 0.168 Uiso 1 1 calc R U . . .
C85 C 0.5593(7) 0.0892(4) 0.7985(3) 0.0650(15) Uani 1 1 d . . . . .
C86 C 0.4561(8) 0.1264(6) 0.8248(4) 0.110(3) Uani 1 1 d . U . . .
H86A H 0.438041 0.084311 0.850177 0.165 Uiso 1 1 calc R U . . .
H86B H 0.400657 0.151161 0.796658 0.165 Uiso 1 1 calc R U . . .
H86C H 0.463203 0.167819 0.844519 0.165 Uiso 1 1 calc R U . . .
C87 C 0.6518(8) 0.0690(5) 0.8367(3) 0.084(2) Uani 1 1 d . . . . .
H87A H 0.651443 0.117424 0.850735 0.127 Uiso 1 1 calc R U . . .
H87B H 0.716747 0.049411 0.817279 0.127 Uiso 1 1 calc R U . . .
H87C H 0.647691 0.026911 0.866958 0.127 Uiso 1 1 calc R U . . .
C88 C 0.5582(8) 0.0172(5) 0.7758(4) 0.091(3) Uani 1 1 d . . . . .
H88A H 0.533146 -0.018804 0.803152 0.136 Uiso 1 1 calc R U . . .
H88B H 0.629312 -0.011463 0.765684 0.136 Uiso 1 1 calc R U . . .
H88C H 0.511376 0.034539 0.743592 0.136 Uiso 1 1 calc R U . . .
C89 C 0.6289(5) 0.2298(4) 0.6363(2) 0.0448(12) Uani 1 1 d . . . . .
C90 C 0.6422(7) 0.2934(4) 0.5916(3) 0.0671(19) Uani 1 1 d . . . . .
H90A H 0.659236 0.270766 0.558090 0.101 Uiso 1 1 calc R U . . .
H90B H 0.699260 0.312243 0.601444 0.101 Uiso 1 1 calc R U . . .
H90C H 0.576962 0.338847 0.585796 0.101 Uiso 1 1 calc R U . . .
C91 C 0.5298(8) 0.2110(7) 0.6242(4) 0.110(3) Uani 1 1 d . U . . .
H91A H 0.494939 0.199909 0.658269 0.165 Uiso 1 1 calc R U . . .
H91B H 0.548166 0.163537 0.606314 0.165 Uiso 1 1 calc R U . . .
H91C H 0.482399 0.257392 0.600320 0.165 Uiso 1 1 calc R U . . .
C92 C 0.7201(8) 0.1594(5) 0.6427(4) 0.098(2) Uani 1 1 d . U . . .
H92A H 0.730517 0.136794 0.609085 0.146 Uiso 1 1 calc R U . . .
H92B H 0.710309 0.119062 0.672707 0.146 Uiso 1 1 calc R U . . .
H92C H 0.781684 0.174387 0.650596 0.146 Uiso 1 1 calc R U . . .
C101 C 0.2432(15) 0.1485(9) 0.6728(7) 0.096(5) Uani 0.465(6) 1 d D . P A 1
C102 C 0.2502(18) 0.1621(11) 0.7309(7) 0.098(6) Uani 0.465(6) 1 d D . P A 1
H10D H 0.289352 0.111036 0.753797 0.148 Uiso 0.465(6) 1 calc R U P A 1
H10E H 0.179342 0.181818 0.744652 0.148 Uiso 0.465(6) 1 calc R U P A 1
H10F H 0.286306 0.202107 0.731583 0.148 Uiso 0.465(6) 1 calc R U P A 1
C103 C 0.3419(16) 0.0793(10) 0.6656(9) 0.104(6) Uani 0.465(6) 1 d D . P A 1
H10G H 0.403576 0.090647 0.677660 0.156 Uiso 0.465(6) 1 calc R U P A 1
H10H H 0.348101 0.073867 0.627164 0.156 Uiso 0.465(6) 1 calc R U P A 1
H10I H 0.337273 0.028845 0.687236 0.156 Uiso 0.465(6) 1 calc R U P A 1
C104 C 0.1543(18) 0.1136(18) 0.6717(11) 0.145(8) Uani 0.465(6) 1 d D . P A 1
H10J H 0.135127 0.097160 0.708936 0.218 Uiso 0.465(6) 1 calc R U P A 1
H10K H 0.176610 0.066506 0.653393 0.218 Uiso 0.465(6) 1 calc R U P A 1
H10L H 0.093627 0.154516 0.651959 0.218 Uiso 0.465(6) 1 calc R U P A 1
C105 C -0.0139(6) 0.3990(4) 0.6499(3) 0.0621(14) Uani 1 1 d D . . . .
C106 C -0.0562(9) 0.4926(5) 0.6296(5) 0.119(3) Uani 1 1 d D . . . .
H10M H -0.117136 0.516410 0.650678 0.179 Uiso 1 1 calc R U . . .
H10N H -0.076785 0.503469 0.591097 0.179 Uiso 1 1 calc R U . . .
H10O H -0.001048 0.516344 0.634516 0.179 Uiso 1 1 calc R U . . .
C107 C -0.0087(6) 0.3849(6) 0.7114(3) 0.071(2) Uani 1 1 d D . . . .
H10P H 0.037242 0.412345 0.723549 0.106 Uiso 1 1 calc R U . . .
H10Q H 0.019155 0.326849 0.725315 0.106 Uiso 1 1 calc R U . . .
H10R H -0.079266 0.406514 0.725092 0.106 Uiso 1 1 calc R U . . .
C108 C -0.0932(6) 0.3647(6) 0.6294(3) 0.078(2) Uani 1 1 d D . . . .
H10S H -0.162259 0.389348 0.643741 0.116 Uiso 1 1 calc R U . . .
H10T H -0.071186 0.306089 0.641564 0.116 Uiso 1 1 calc R U . . .
H10U H -0.097344 0.376611 0.589590 0.116 Uiso 1 1 calc R U . . .
C109 C 0.2386(6) 0.3431(5) 0.5287(2) 0.0590(15) Uani 1 1 d D . . . .
C110 C 0.2154(9) 0.4341(6) 0.5041(4) 0.106(3) Uani 1 1 d . . . . .
H11D H 0.173403 0.467306 0.529341 0.159 Uiso 1 1 calc R U . . .
H11E H 0.176432 0.446226 0.469494 0.159 Uiso 1 1 calc R U . . .
H11F H 0.281603 0.446032 0.498058 0.159 Uiso 1 1 calc R U . . .
C111 C 0.1503(8) 0.3183(7) 0.5138(3) 0.099(3) Uani 1 1 d . . . . .
H11G H 0.164672 0.260466 0.527271 0.149 Uiso 1 1 calc R U . . .
H11H H 0.140975 0.329080 0.474222 0.149 Uiso 1 1 calc R U . . .
H11I H 0.086320 0.348932 0.530043 0.149 Uiso 1 1 calc R U . . .
C112 C 0.3415(6) 0.2986(5) 0.5066(3) 0.0686(19) Uani 1 1 d . . . . .
H11J H 0.396169 0.319822 0.516722 0.103 Uiso 1 1 calc R U . . .
H11K H 0.335303 0.306147 0.466985 0.103 Uiso 1 1 calc R U . . .
H11L H 0.360248 0.240927 0.521807 0.103 Uiso 1 1 calc R U . . .
C113 C 0.2010(12) 0.1589(8) 0.6795(6) 0.082(3) Uani 0.535(6) 1 d D . P A 2
C114 C 0.3161(13) 0.1332(13) 0.6686(8) 0.105(4) Uani 0.535(6) 1 d D U P A 2
H11M H 0.326432 0.129620 0.630091 0.158 Uiso 0.535(6) 1 calc R U P A 2
H11N H 0.350542 0.080267 0.690743 0.158 Uiso 0.535(6) 1 calc R U P A 2
H11O H 0.346640 0.172902 0.677967 0.158 Uiso 0.535(6) 1 calc R U P A 2
C115 C 0.1417(16) 0.1287(12) 0.6431(8) 0.111(6) Uani 0.535(6) 1 d D . P A 2
H11P H 0.075011 0.170694 0.631356 0.166 Uiso 0.535(6) 1 calc R U P A 2
H11Q H 0.127817 0.080357 0.662755 0.166 Uiso 0.535(6) 1 calc R U P A 2
H11R H 0.183214 0.115315 0.611196 0.166 Uiso 0.535(6) 1 calc R U P A 2
C116 C 0.1718(16) 0.1586(13) 0.7362(6) 0.107(6) Uani 0.535(6) 1 d D . P A 2
H11S H 0.215011 0.182701 0.754236 0.160 Uiso 0.535(6) 1 calc R U P A 2
H11T H 0.183019 0.102895 0.754522 0.160 Uiso 0.535(6) 1 calc R U P A 2
H11U H 0.097635 0.190065 0.737877 0.160 Uiso 0.535(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.3147(2) . ?
U1 K1 3.6411(11) . ?
U1 O1 2.158(3) . ?
U1 O21 2.179(3) . ?
U1 O41 2.160(3) . ?
U1 N1 2.020(4) . ?
U1 N2 2.067(4) . ?
U2 O61 2.126(3) . ?
U2 O81 2.108(4) . ?
U2 O101 2.104(4) . ?
U2 N1 2.091(4) . ?
U2 N2 2.046(4) . ?
K1 Si1 3.4014(17) . ?
K1 Si2 3.5803(19) . ?
K1 Si3 3.5061(18) . ?
K1 O1 2.738(3) . ?
K1 O4 2.696(4) . ?
K1 O21 3.105(3) . ?
K1 O23 2.665(4) . ?
K1 O41 2.964(3) . ?
K1 O42 2.649(4) . ?
Si1 O1 1.611(3) . ?
Si1 O2 1.620(4) . ?
Si1 O3 1.611(4) . ?
Si1 O4 1.641(3) . ?
Si2 O21 1.602(3) . ?
Si2 O22 1.616(4) . ?
Si2 O23 1.647(4) . ?
Si2 O24 1.613(4) . ?
Si3 O41 1.609(3) . ?
Si3 O42 1.656(4) . ?
Si3 O43 1.616(4) . ?
Si3 O44 1.614(4) . ?
Si4 O61 1.608(3) . ?
Si4 O62 1.629(4) . ?
Si4 O63 1.637(4) . ?
Si4 O64 1.612(4) . ?
Si5 O81 1.596(4) . ?
Si5 O82 1.602(5) . ?
Si5 O83 1.613(4) . ?
Si5 O84 1.608(4) . ?
Si6 O101 1.608(10) . ?
Si6 O102 1.635(11) . ?
Si6 O103 1.609(10) . ?
Si6 O104 1.623(11) . ?
Si7 O101 1.600(9) . ?
Si7 O105 1.579(10) . ?
Si7 O106 1.622(10) . ?
Si7 O107 1.612(9) . ?
O2 C1 1.446(6) . ?
O3 C5 1.453(6) . ?
O4 C9 1.454(6) . ?
O22 C21 1.442(7) . ?
O23 C25 1.462(7) . ?
O24 C32 1.447(6) . ?
O42 C41 1.439(6) . ?
O43 C45 1.445(7) . ?
O44 C49 1.437(7) . ?
O62 C61 1.433(7) . ?
O63 C65 1.433(7) . ?
O64 C69 1.447(6) . ?
O82 C81 1.372(8) . ?
O83 C85 1.448(8) . ?
O84 C89 1.407(7) . ?
O102 C101 1.473(13) . ?
O103 C105 1.523(10) . ?
O104 C109 1.439(10) . ?
O105 C113 1.416(12) . ?
O106 C105 1.432(9) . ?
O107 C109 1.459(9) . ?
C1 C2 1.525(9) . ?
C1 C3 1.517(8) . ?
C1 C4 1.513(8) . ?
C5 C6 1.526(8) . ?
C5 C7 1.502(9) . ?
C5 C8 1.510(9) . ?
C9 C10 1.500(8) . ?
C9 C11 1.523(8) . ?
C9 C12 1.534(8) . ?
C21 C22 1.520(9) . ?
C21 C23 1.529(8) . ?
C21 C24 1.531(9) . ?
C25 C26 1.435(12) . ?
C25 C27 1.507(12) . ?
C25 C28 1.505(12) . ?
C25 C29 1.510(11) . ?
C25 C30 1.497(12) . ?
C25 C31 1.435(11) . ?
C32 C33 1.499(8) . ?
C32 C34 1.520(9) . ?
C32 C35 1.520(8) . ?
C41 C42 1.448(10) . ?
C41 C43 1.546(12) . ?
C41 C44 1.481(11) . ?
C45 C46 1.498(10) . ?
C45 C47 1.502(10) . ?
C45 C48 1.444(9) . ?
C49 C50 1.524(8) . ?
C49 C51 1.520(9) . ?
C49 C52 1.508(10) . ?
C61 C62 1.527(8) . ?
C61 C63 1.509(9) . ?
C61 C64 1.499(7) . ?
C65 C66 1.521(9) . ?
C65 C67 1.510(10) . ?
C65 C68 1.512(10) . ?
C69 C70 1.535(8) . ?
C69 C71 1.505(9) . ?
C69 C72 1.496(9) . ?
C81 C82 1.517(10) . ?
C81 C83 1.553(11) . ?
C81 C84 1.483(12) . ?
C85 C86 1.521(11) . ?
C85 C87 1.501(11) . ?
C85 C88 1.486(10) . ?
C89 C90 1.495(9) . ?
C89 C91 1.521(11) . ?
C89 C92 1.435(10) . ?
C101 C102 1.524(15) . ?
C101 C103 1.527(15) . ?
C101 C104 1.510(15) . ?
C105 C106 1.567(10) . ?
C105 C107 1.516(8) . ?
C105 C108 1.521(8) . ?
C109 C110 1.558(12) . ?
C109 C111 1.465(11) . ?
C109 C112 1.503(10) . ?
C113 C114 1.500(14) . ?
C113 C115 1.494(14) . ?
C113 C116 1.460(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 K1 149.243(19) . . ?
O1 U1 U2 101.48(8) . . ?
O1 U1 K1 48.47(8) . . ?
O1 U1 O21 90.21(12) . . ?
O1 U1 O41 89.06(12) . . ?
O21 U1 U2 140.95(8) . . ?
O21 U1 K1 58.20(9) . . ?
O41 U1 U2 131.36(9) . . ?
O41 U1 K1 54.47(9) . . ?
O41 U1 O21 85.37(12) . . ?
N1 U1 U2 36.99(12) . . ?
N1 U1 K1 136.04(12) . . ?
N1 U1 O1 96.33(14) . . ?
N1 U1 O21 105.25(15) . . ?
N1 U1 O41 168.01(15) . . ?
N1 U1 N2 73.09(17) . . ?
N2 U1 U2 36.09(11) . . ?
N2 U1 K1 131.25(12) . . ?
N2 U1 O1 101.77(15) . . ?
N2 U1 O21 168.00(15) . . ?
N2 U1 O41 95.36(14) . . ?
O61 U2 U1 98.54(9) . . ?
O81 U2 U1 134.89(12) . . ?
O81 U2 O61 96.27(15) . . ?
O101 U2 U1 128.68(11) . . ?
O101 U2 O61 97.70(14) . . ?
O101 U2 O81 90.73(17) . . ?
N1 U2 U1 35.53(11) . . ?
N1 U2 O61 98.81(15) . . ?
N1 U2 O81 163.47(16) . . ?
N1 U2 O101 93.91(16) . . ?
N2 U2 U1 36.53(11) . . ?
N2 U2 O61 95.21(15) . . ?
N2 U2 O81 99.92(17) . . ?
N2 U2 O101 162.26(16) . . ?
N2 U2 N1 72.06(16) . . ?
Si1 K1 U1 63.98(3) . . ?
Si1 K1 Si2 102.04(4) . . ?
Si1 K1 Si3 105.35(4) . . ?
Si2 K1 U1 62.99(3) . . ?
Si3 K1 U1 63.54(3) . . ?
Si3 K1 Si2 97.37(4) . . ?
O1 K1 U1 36.16(7) . . ?
O1 K1 Si1 27.82(7) . . ?
O1 K1 Si2 83.95(8) . . ?
O1 K1 Si3 87.05(8) . . ?
O1 K1 O21 63.08(9) . . ?
O1 K1 O41 64.03(9) . . ?
O4 K1 U1 92.03(7) . . ?
O4 K1 Si1 28.32(7) . . ?
O4 K1 Si2 121.50(8) . . ?
O4 K1 Si3 118.33(9) . . ?
O4 K1 O1 56.01(10) . . ?
O4 K1 O21 113.58(10) . . ?
O4 K1 O41 110.25(10) . . ?
O21 K1 U1 36.62(6) . . ?
O21 K1 Si1 87.23(7) . . ?
O21 K1 Si2 26.53(6) . . ?
O21 K1 Si3 80.21(7) . . ?
O23 K1 U1 88.49(8) . . ?
O23 K1 Si1 114.20(10) . . ?
O23 K1 Si2 25.62(8) . . ?
O23 K1 Si3 113.35(10) . . ?
O23 K1 O1 104.36(11) . . ?
O23 K1 O4 122.05(12) . . ?
O23 K1 O21 52.16(10) . . ?
O23 K1 O41 103.58(11) . . ?
O41 K1 U1 36.39(6) . . ?
O41 K1 Si1 87.91(7) . . ?
O41 K1 Si2 80.82(7) . . ?
O41 K1 Si3 27.17(6) . . ?
O41 K1 O21 57.95(9) . . ?
O42 K1 U1 90.41(8) . . ?
O42 K1 Si1 120.84(10) . . ?
O42 K1 Si2 112.19(10) . . ?
O42 K1 Si3 26.88(8) . . ?
O42 K1 O1 110.32(11) . . ?
O42 K1 O4 120.45(13) . . ?
O42 K1 O21 102.64(11) . . ?
O42 K1 O23 117.48(13) . . ?
O42 K1 O41 54.04(10) . . ?
O1 Si1 K1 52.51(12) . . ?
O1 Si1 O2 113.77(19) . . ?
O1 Si1 O3 113.97(19) . . ?
O1 Si1 O4 103.40(17) . . ?
O2 Si1 K1 128.19(14) . . ?
O2 Si1 O4 106.35(19) . . ?
O3 Si1 K1 125.05(15) . . ?
O3 Si1 O2 106.43(19) . . ?
O3 Si1 O4 112.80(19) . . ?
O4 Si1 K1 51.20(12) . . ?
O21 Si2 K1 59.96(13) . . ?
O21 Si2 O22 113.38(19) . . ?
O21 Si2 O23 104.4(2) . . ?
O21 Si2 O24 113.8(2) . . ?
O22 Si2 K1 123.15(15) . . ?
O22 Si2 O23 106.4(2) . . ?
O23 Si2 K1 44.40(14) . . ?
O24 Si2 K1 128.76(16) . . ?
O24 Si2 O22 106.3(2) . . ?
O24 Si2 O23 112.5(2) . . ?
O41 Si3 K1 57.28(12) . . ?
O41 Si3 O42 103.61(19) . . ?
O41 Si3 O43 113.7(2) . . ?
O41 Si3 O44 114.4(2) . . ?
O42 Si3 K1 46.34(13) . . ?
O43 Si3 K1 123.50(16) . . ?
O43 Si3 O42 106.2(2) . . ?
O44 Si3 K1 127.32(15) . . ?
O44 Si3 O42 110.9(2) . . ?
O44 Si3 O43 107.7(2) . . ?
O61 Si4 O62 111.49(18) . . ?
O61 Si4 O63 114.2(2) . . ?
O61 Si4 O64 107.24(18) . . ?
O62 Si4 O63 105.5(2) . . ?
O64 Si4 O62 112.7(2) . . ?
O64 Si4 O63 105.7(2) . . ?
O81 Si5 O82 107.7(3) . . ?
O81 Si5 O83 113.9(2) . . ?
O81 Si5 O84 108.3(3) . . ?
O82 Si5 O83 109.0(3) . . ?
O82 Si5 O84 109.8(3) . . ?
O84 Si5 O83 108.1(2) . . ?
O101 Si6 O102 110.6(7) . . ?
O101 Si6 O103 115.2(7) . . ?
O101 Si6 O104 103.0(6) . . ?
O103 Si6 O102 110.9(8) . . ?
O103 Si6 O104 113.4(8) . . ?
O104 Si6 O102 102.8(8) . . ?
O101 Si7 O106 110.6(6) . . ?
O101 Si7 O107 107.8(6) . . ?
O105 Si7 O101 116.0(6) . . ?
O105 Si7 O106 105.4(7) . . ?
O105 Si7 O107 110.2(8) . . ?
O107 Si7 O106 106.5(7) . . ?
U1 O1 K1 95.37(11) . . ?
Si1 O1 U1 164.88(19) . . ?
Si1 O1 K1 99.67(15) . . ?
C1 O2 Si1 131.2(3) . . ?
C5 O3 Si1 133.7(3) . . ?
Si1 O4 K1 100.47(15) . . ?
C9 O4 K1 128.8(3) . . ?
C9 O4 Si1 130.2(3) . . ?
U1 O21 K1 85.19(10) . . ?
Si2 O21 U1 172.1(2) . . ?
Si2 O21 K1 93.50(14) . . ?
C21 O22 Si2 132.4(3) . . ?
Si2 O23 K1 109.98(18) . . ?
C25 O23 K1 117.6(3) . . ?
C25 O23 Si2 131.9(4) . . ?
C32 O24 Si2 137.0(4) . . ?
U1 O41 K1 89.14(11) . . ?
Si3 O41 U1 174.4(2) . . ?
Si3 O41 K1 95.55(14) . . ?
Si3 O42 K1 106.79(17) . . ?
C41 O42 K1 121.4(4) . . ?
C41 O42 Si3 131.3(4) . . ?
C45 O43 Si3 132.4(4) . . ?
C49 O44 Si3 135.2(3) . . ?
Si4 O61 U2 168.0(2) . . ?
C61 O62 Si4 132.1(3) . . ?
C65 O63 Si4 132.9(4) . . ?
C69 O64 Si4 131.3(3) . . ?
Si5 O81 U2 174.0(3) . . ?
C81 O82 Si5 143.1(5) . . ?
C85 O83 Si5 135.0(4) . . ?
C89 O84 Si5 137.3(4) . . ?
Si6 O101 U2 173.3(4) . . ?
Si7 O101 U2 167.2(4) . . ?
C101 O102 Si6 123.7(10) . . ?
C105 O103 Si6 133.6(7) . . ?
C109 O104 Si6 127.6(8) . . ?
C113 O105 Si7 138.8(10) . . ?
C105 O106 Si7 122.6(7) . . ?
C109 O107 Si7 133.0(9) . . ?
U1 N1 U2 107.48(19) . . ?
U2 N2 U1 107.38(18) . . ?
O2 C1 C2 104.4(5) . . ?
O2 C1 C3 110.5(4) . . ?
O2 C1 C4 109.5(4) . . ?
C3 C1 C2 112.3(5) . . ?
C4 C1 C2 109.2(5) . . ?
C4 C1 C3 110.8(5) . . ?
O3 C5 C6 104.8(5) . . ?
O3 C5 C7 107.9(5) . . ?
O3 C5 C8 110.4(5) . . ?
C7 C5 C6 111.2(5) . . ?
C7 C5 C8 111.4(6) . . ?
C8 C5 C6 110.8(5) . . ?
O4 C9 C10 108.4(4) . . ?
O4 C9 C11 105.0(5) . . ?
O4 C9 C12 110.8(4) . . ?
C10 C9 C11 111.0(5) . . ?
C10 C9 C12 111.8(5) . . ?
C11 C9 C12 109.6(5) . . ?
O22 C21 C22 109.1(5) . . ?
O22 C21 C23 105.6(5) . . ?
O22 C21 C24 108.4(5) . . ?
C22 C21 C23 110.8(6) . . ?
C22 C21 C24 111.7(6) . . ?
C23 C21 C24 111.0(5) . . ?
O23 C25 C27 106.2(7) . . ?
O23 C25 C28 112.5(7) . . ?
O23 C25 C29 108.8(7) . . ?
O23 C25 C30 105.9(8) . . ?
C26 C25 O23 109.9(8) . . ?
C26 C25 C27 110.3(9) . . ?
C26 C25 C28 112.5(9) . . ?
C28 C25 C27 105.2(8) . . ?
C30 C25 C29 108.5(8) . . ?
C31 C25 O23 107.8(7) . . ?
C31 C25 C29 112.0(8) . . ?
C31 C25 C30 113.5(9) . . ?
O24 C32 C33 108.8(5) . . ?
O24 C32 C34 110.1(5) . . ?
O24 C32 C35 105.6(5) . . ?
C33 C32 C34 110.6(6) . . ?
C33 C32 C35 109.4(5) . . ?
C35 C32 C34 112.2(6) . . ?
O42 C41 C42 107.9(6) . . ?
O42 C41 C43 104.6(6) . . ?
O42 C41 C44 113.1(6) . . ?
C42 C41 C43 110.2(8) . . ?
C42 C41 C44 113.0(8) . . ?
C44 C41 C43 107.7(8) . . ?
O43 C45 C46 105.4(6) . . ?
O43 C45 C47 106.7(5) . . ?
C46 C45 C47 107.1(7) . . ?
C48 C45 O43 111.0(5) . . ?
C48 C45 C46 111.0(7) . . ?
C48 C45 C47 115.1(8) . . ?
O44 C49 C50 105.6(5) . . ?
O44 C49 C51 110.6(5) . . ?
O44 C49 C52 108.6(5) . . ?
C51 C49 C50 111.4(6) . . ?
C52 C49 C50 111.7(6) . . ?
C52 C49 C51 108.8(6) . . ?
O62 C61 C62 108.3(5) . . ?
O62 C61 C63 111.0(5) . . ?
O62 C61 C64 105.5(5) . . ?
C63 C61 C62 110.4(5) . . ?
C64 C61 C62 110.4(5) . . ?
C64 C61 C63 111.0(6) . . ?
O63 C65 C66 110.1(5) . . ?
O63 C65 C67 110.0(6) . . ?
O63 C65 C68 106.0(5) . . ?
C67 C65 C66 110.3(6) . . ?
C67 C65 C68 109.7(6) . . ?
C68 C65 C66 110.6(7) . . ?
O64 C69 C70 110.7(4) . . ?
O64 C69 C71 108.6(5) . . ?
O64 C69 C72 104.7(5) . . ?
C71 C69 C70 110.3(6) . . ?
C72 C69 C70 111.4(6) . . ?
C72 C69 C71 110.9(6) . . ?
O82 C81 C82 104.9(6) . . ?
O82 C81 C83 106.2(6) . . ?
O82 C81 C84 110.3(7) . . ?
C82 C81 C83 113.4(7) . . ?
C84 C81 C82 111.7(7) . . ?
C84 C81 C83 110.0(7) . . ?
O83 C85 C86 106.9(6) . . ?
O83 C85 C87 109.4(6) . . ?
O83 C85 C88 105.6(6) . . ?
C87 C85 C86 112.2(8) . . ?
C88 C85 C86 111.4(8) . . ?
C88 C85 C87 110.9(7) . . ?
O84 C89 C90 108.1(5) . . ?
O84 C89 C91 106.0(6) . . ?
O84 C89 C92 110.7(6) . . ?
C90 C89 C91 108.5(7) . . ?
C92 C89 C90 110.8(7) . . ?
C92 C89 C91 112.4(8) . . ?
O102 C101 C102 107.8(13) . . ?
O102 C101 C103 100.2(13) . . ?
O102 C101 C104 130.4(19) . . ?
C102 C101 C103 105.7(12) . . ?
C104 C101 C102 105.5(12) . . ?
C104 C101 C103 104.8(12) . . ?
O103 C105 C106 137.1(7) . . ?
O106 C105 C106 91.9(6) . . ?
O106 C105 C107 118.4(6) . . ?
O106 C105 C108 118.6(6) . . ?
C107 C105 O103 101.0(6) . . ?
C107 C105 C106 107.5(7) . . ?
C107 C105 C108 111.0(6) . . ?
C108 C105 O103 92.4(6) . . ?
C108 C105 C106 106.1(7) . . ?
O104 C109 C110 93.1(7) . . ?
O104 C109 C111 116.7(7) . . ?
O104 C109 C112 115.7(8) . . ?
O107 C109 C110 121.0(8) . . ?
O107 C109 C111 108.0(8) . . ?
O107 C109 C112 99.6(7) . . ?
C111 C109 C110 107.8(8) . . ?
C111 C109 C112 113.9(7) . . ?
C112 C109 C110 106.6(7) . . ?
O105 C113 C114 108.5(13) . . ?
O105 C113 C115 93.6(12) . . ?
O105 C113 C116 103.7(13) . . ?
C115 C113 C114 111.6(10) . . ?
C116 C113 C114 116.7(11) . . ?
C116 C113 C115 119.1(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Si1 O1 U1 -173.9(9) . . . . ?
K1 Si1 O2 C1 140.2(4) . . . . ?
K1 Si1 O3 C5 -18.1(6) . . . . ?
K1 Si1 O4 C9 172.0(5) . . . . ?
K1 Si2 O22 C21 154.3(4) . . . . ?
K1 Si2 O23 C25 171.1(6) . . . . ?
K1 Si2 O24 C32 -18.6(6) . . . . ?
K1 Si3 O42 C41 171.6(7) . . . . ?
K1 Si3 O43 C45 149.2(4) . . . . ?
K1 Si3 O44 C49 -29.6(6) . . . . ?
K1 O4 C9 C10 86.6(5) . . . . ?
K1 O4 C9 C11 -32.2(6) . . . . ?
K1 O4 C9 C12 -150.4(4) . . . . ?
K1 O23 C25 C26 -101.6(10) . . . . ?
K1 O23 C25 C27 17.7(9) . . . . ?
K1 O23 C25 C28 132.2(9) . . . . ?
K1 O23 C25 C29 -160.4(8) . . . . ?
K1 O23 C25 C30 -43.9(9) . . . . ?
K1 O23 C25 C31 77.9(9) . . . . ?
K1 O42 C41 C42 -31.5(9) . . . . ?
K1 O42 C41 C43 85.9(7) . . . . ?
K1 O42 C41 C44 -157.2(6) . . . . ?
Si1 O2 C1 C2 -163.8(4) . . . . ?
Si1 O2 C1 C3 -42.9(7) . . . . ?
Si1 O2 C1 C4 79.3(6) . . . . ?
Si1 O3 C5 C6 153.0(4) . . . . ?
Si1 O3 C5 C7 -88.3(6) . . . . ?
Si1 O3 C5 C8 33.7(7) . . . . ?
Si1 O4 C9 C10 -83.3(6) . . . . ?
Si1 O4 C9 C11 158.0(4) . . . . ?
Si1 O4 C9 C12 39.8(7) . . . . ?
Si2 O22 C21 C22 -42.7(7) . . . . ?
Si2 O22 C21 C23 -161.9(4) . . . . ?
Si2 O22 C21 C24 79.1(6) . . . . ?
Si2 O23 C25 C26 87.8(10) . . . . ?
Si2 O23 C25 C27 -152.9(8) . . . . ?
Si2 O23 C25 C28 -38.4(10) . . . . ?
Si2 O23 C25 C29 29.0(10) . . . . ?
Si2 O23 C25 C30 145.5(9) . . . . ?
Si2 O23 C25 C31 -92.7(10) . . . . ?
Si2 O24 C32 C33 -102.0(6) . . . . ?
Si2 O24 C32 C34 19.4(8) . . . . ?
Si2 O24 C32 C35 140.7(5) . . . . ?
Si3 O42 C41 C42 158.0(6) . . . . ?
Si3 O42 C41 C43 -84.7(8) . . . . ?
Si3 O42 C41 C44 32.2(10) . . . . ?
Si3 O43 C45 C46 -167.3(5) . . . . ?
Si3 O43 C45 C47 79.1(7) . . . . ?
Si3 O43 C45 C48 -47.0(9) . . . . ?
Si3 O44 C49 C50 145.7(5) . . . . ?
Si3 O44 C49 C51 25.0(8) . . . . ?
Si3 O44 C49 C52 -94.3(7) . . . . ?
Si4 O62 C61 C62 -76.4(6) . . . . ?
Si4 O62 C61 C63 45.0(7) . . . . ?
Si4 O62 C61 C64 165.4(4) . . . . ?
Si4 O63 C65 C66 -44.7(8) . . . . ?
Si4 O63 C65 C67 77.1(7) . . . . ?
Si4 O63 C65 C68 -164.3(5) . . . . ?
Si4 O64 C69 C70 35.6(8) . . . . ?
Si4 O64 C69 C71 -85.6(6) . . . . ?
Si4 O64 C69 C72 155.8(5) . . . . ?
Si5 O82 C81 C82 166.9(8) . . . . ?
Si5 O82 C81 C83 46.6(12) . . . . ?
Si5 O82 C81 C84 -72.6(12) . . . . ?
Si5 O83 C85 C86 56.3(10) . . . . ?
Si5 O83 C85 C87 -65.5(9) . . . . ?
Si5 O83 C85 C88 175.0(6) . . . . ?
Si5 O84 C89 C90 164.1(6) . . . . ?
Si5 O84 C89 C91 47.9(9) . . . . ?
Si5 O84 C89 C92 -74.3(10) . . . . ?
Si6 O102 C101 C102 -52.9(17) . . . . ?
Si6 O102 C101 C103 -163.3(12) . . . . ?
Si6 O102 C101 C104 77.1(19) . . . . ?
Si6 O103 C105 C106 52.9(16) . . . . ?
Si6 O103 C105 C107 -78.3(11) . . . . ?
Si6 O103 C105 C108 169.8(10) . . . . ?
Si6 O104 C109 C110 144.3(11) . . . . ?
Si6 O104 C109 C111 32.6(16) . . . . ?
Si6 O104 C109 C112 -105.6(12) . . . . ?
Si7 O105 C113 C114 -29.7(18) . . . . ?
Si7 O105 C113 C115 -144.0(13) . . . . ?
Si7 O105 C113 C116 95.0(15) . . . . ?
Si7 O106 C105 C106 155.0(8) . . . . ?
Si7 O106 C105 C107 43.9(11) . . . . ?
Si7 O106 C105 C108 -95.5(9) . . . . ?
Si7 O107 C109 C110 75.7(15) . . . . ?
Si7 O107 C109 C111 -49.1(16) . . . . ?
Si7 O107 C109 C112 -168.2(12) . . . . ?
O1 Si1 O2 C1 80.2(4) . . . . ?
O1 Si1 O3 C5 41.8(5) . . . . ?
O1 Si1 O4 K1 -6.11(19) . . . . ?
O1 Si1 O4 C9 165.9(4) . . . . ?
O2 Si1 O1 U1 -53.0(8) . . . . ?
O2 Si1 O1 K1 120.91(17) . . . . ?
O2 Si1 O3 C5 168.0(5) . . . . ?
O2 Si1 O4 K1 -126.22(16) . . . . ?
O2 Si1 O4 C9 45.7(5) . . . . ?
O3 Si1 O1 U1 69.3(8) . . . . ?
O3 Si1 O1 K1 -116.81(18) . . . . ?
O3 Si1 O2 C1 -46.2(5) . . . . ?
O3 Si1 O4 K1 117.48(18) . . . . ?
O3 Si1 O4 C9 -70.5(5) . . . . ?
O4 Si1 O1 U1 -167.9(8) . . . . ?
O4 Si1 O1 K1 6.00(18) . . . . ?
O4 Si1 O2 C1 -166.7(4) . . . . ?
O4 Si1 O3 C5 -75.7(5) . . . . ?
O21 Si2 O22 C21 85.9(5) . . . . ?
O21 Si2 O23 K1 -0.8(2) . . . . ?
O21 Si2 O23 C25 170.4(5) . . . . ?
O21 Si2 O24 C32 51.1(6) . . . . ?
O22 Si2 O21 K1 115.98(17) . . . . ?
O22 Si2 O23 K1 -120.9(2) . . . . ?
O22 Si2 O23 C25 50.2(5) . . . . ?
O22 Si2 O24 C32 176.6(5) . . . . ?
O23 Si2 O21 K1 0.63(19) . . . . ?
O23 Si2 O22 C21 -160.0(5) . . . . ?
O23 Si2 O24 C32 -67.3(5) . . . . ?
O24 Si2 O21 K1 -122.35(18) . . . . ?
O24 Si2 O22 C21 -39.9(5) . . . . ?
O24 Si2 O23 K1 123.1(2) . . . . ?
O24 Si2 O23 C25 -65.8(6) . . . . ?
O41 Si3 O42 K1 -1.1(2) . . . . ?
O41 Si3 O42 C41 170.5(6) . . . . ?
O41 Si3 O43 C45 83.9(5) . . . . ?
O41 Si3 O44 C49 36.8(6) . . . . ?
O42 Si3 O41 K1 0.9(2) . . . . ?
O42 Si3 O43 C45 -162.8(5) . . . . ?
O42 Si3 O44 C49 -80.0(6) . . . . ?
O43 Si3 O41 K1 115.74(19) . . . . ?
O43 Si3 O42 K1 -121.1(2) . . . . ?
O43 Si3 O42 C41 50.4(6) . . . . ?
O43 Si3 O44 C49 164.2(5) . . . . ?
O44 Si3 O41 K1 -119.99(18) . . . . ?
O44 Si3 O42 K1 122.15(19) . . . . ?
O44 Si3 O42 C41 -66.3(6) . . . . ?
O44 Si3 O43 C45 -43.9(5) . . . . ?
O61 Si4 O62 C61 45.2(5) . . . . ?
O61 Si4 O63 C65 76.2(6) . . . . ?
O61 Si4 O64 C69 168.5(5) . . . . ?
O62 Si4 O61 U2 81.4(10) . . . . ?
O62 Si4 O63 C65 -46.6(6) . . . . ?
O62 Si4 O64 C69 -68.4(5) . . . . ?
O63 Si4 O61 U2 -38.1(11) . . . . ?
O63 Si4 O62 C61 169.7(5) . . . . ?
O63 Si4 O64 C69 46.4(5) . . . . ?
O64 Si4 O61 U2 -154.8(10) . . . . ?
O64 Si4 O62 C61 -75.5(5) . . . . ?
O64 Si4 O63 C65 -166.2(5) . . . . ?
O81 Si5 O82 C81 -111.3(10) . . . . ?
O81 Si5 O83 C85 -73.9(7) . . . . ?
O81 Si5 O84 C89 -108.0(7) . . . . ?
O82 Si5 O83 C85 46.4(7) . . . . ?
O82 Si5 O84 C89 134.7(7) . . . . ?
O83 Si5 O82 C81 124.6(10) . . . . ?
O83 Si5 O84 C89 15.9(8) . . . . ?
O84 Si5 O82 C81 6.4(11) . . . . ?
O84 Si5 O83 C85 165.6(6) . . . . ?
O101 Si6 O102 C101 80.2(14) . . . . ?
O101 Si6 O103 C105 40.1(14) . . . . ?
O101 Si6 O104 C109 168.8(10) . . . . ?
O101 Si7 O105 C113 -47.3(16) . . . . ?
O101 Si7 O106 C105 -84.0(9) . . . . ?
O101 Si7 O107 C109 -137.8(11) . . . . ?
O102 Si6 O103 C105 166.7(9) . . . . ?
O102 Si6 O104 C109 53.8(14) . . . . ?
O103 Si6 O102 C101 -48.9(15) . . . . ?
O103 Si6 O104 C109 -66.1(14) . . . . ?
O104 Si6 O102 C101 -170.5(13) . . . . ?
O104 Si6 O103 C105 -78.2(12) . . . . ?
O105 Si7 O101 U2 -124.9(16) . . . . ?
O105 Si7 O106 C105 42.0(10) . . . . ?
O105 Si7 O107 C109 94.7(14) . . . . ?
O106 Si7 O101 U2 -5(2) . . . . ?
O106 Si7 O105 C113 -170.1(12) . . . . ?
O106 Si7 O107 C109 -19.1(15) . . . . ?
O107 Si7 O101 U2 111.0(17) . . . . ?
O107 Si7 O105 C113 75.4(15) . . . . ?
O107 Si7 O106 C105 159.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.764 0.000 0.000 380.0 52.4 '1 C7H8'
2 -0.596 0.000 0.500 467.3 77.5 '1.5 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_ah34
_database_code_depnum_ccdc_archive 'CCDC 2072160'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H174 N2 O25 Si6 U2, C4 H10 O'
_chemical_formula_sum            'C80 H184 N2 O26 Si6 U2'
_chemical_formula_weight         2234.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H184 N2 O26 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.34057(14)
_cell_length_b                   17.69858(18)
_cell_length_c                   22.05000(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.5214(8)
_cell_angle_gamma                90
_cell_volume                     5594.49(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50770
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.6900
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   0.242
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    9.201
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.94a (Rigaku Oxford Diffraction, 2021)
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            'clear pale green'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2308
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 2 0.0987
0 0 1 0.1198
1 -1 -2 0.1320
0 0 -1 0.1438
1 -1 2 0.1202
1 -1 1 0.1286
1 -1 0 0.1369
-1 1 0 0.1212
-1 1 -1 0.1152
2 -2 -1 0.1394
-2 2 -1 0.1159
2 -1 2 0.1178
2 -1 0 0.1364
-2 1 -1 0.1180
-2 1 0 0.1189
-2 1 -2 0.1178
7 0 9 0.1141
5 -1 -2 0.1344
-5 0 -2 0.1148
-1 0 -1 0.1150
5 2 5 0.1073
-5 -2 -5 0.1158
5 1 -1 0.1238
-5 -2 -2 0.1169
-5 -5 -2 0.1200
5 5 2 0.1066
4 5 5 0.0867
-4 -5 -4 0.1200
5 4 -4 0.1431
-2 -5 -2 0.1214
1 4 5 0.0954
2 3 -5 0.1586
0 -1 0 0.1306
0 -5 -2 0.1217
-2 5 -3 0.1207
-3 5 3 0.1092
3 -5 0 0.1282

_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.215
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 1.0000 2.0001 -0.0845 0.0528 0.1669
0.0000 -0.0000 1.0000 0.0155 -0.0082 0.0677
1.0000 -1.0000 -2.0001 0.0845 -0.0528 -0.1669
-0.0000 0.0000 -1.0000 -0.0155 0.0082 -0.0677
1.0000 -1.0000 1.9999 0.1465 -0.0856 0.1038
1.0000 -1.0000 0.9999 0.1310 -0.0774 0.0361
1.0000 -1.0000 -0.0001 0.1155 -0.0692 -0.0316
-1.0000 1.0000 0.0001 -0.1155 0.0692 0.0316
-1.0000 1.0000 -0.9999 -0.1310 0.0774 -0.0361
2.0000 -2.0001 -1.0002 0.2155 -0.1302 -0.1308
-2.0000 2.0001 -0.9998 -0.2464 0.1466 -0.0045
2.0000 -1.0001 1.9997 0.2510 -0.0694 0.0851
2.0000 -1.0001 -0.0002 0.2200 -0.0530 -0.0503
-2.0000 1.0001 -0.9998 -0.2355 0.0612 -0.0174
-2.0000 1.0001 0.0002 -0.2200 0.0530 0.0503
-2.0000 1.0001 -1.9997 -0.2510 0.0694 -0.0851
6.8758 0.3815 9.3269 0.8590 0.0676 0.5075
5.0000 -1.0001 -2.0005 0.5026 0.0121 -0.2419
-5.0001 0.0002 -1.9994 -0.5536 -0.0647 -0.0417
-1.0000 0.0000 -0.9999 -0.1200 -0.0080 -0.0490
5.0001 1.9998 4.9993 0.5782 0.2109 0.2705
-5.0001 -1.9998 -4.9993 -0.5782 -0.2109 -0.2705
5.0000 0.9999 -1.0006 0.4962 0.1747 -0.1485
-5.0001 -1.9999 -1.9994 -0.5317 -0.2355 -0.0674
-5.0001 -4.9999 -1.9993 -0.4988 -0.4917 -0.1060
5.0001 4.9999 1.9993 0.4988 0.4917 0.1060
4.0002 4.9999 4.9994 0.4408 0.4508 0.3278
-4.0002 -4.9999 -3.9994 -0.4253 -0.4591 -0.2601
5.0000 3.9999 -4.0006 0.4168 0.4555 -0.3130
-2.0001 -5.0000 -1.9996 -0.1853 -0.4430 -0.1622
1.0001 4.0000 4.9997 0.1382 0.3168 0.3711
2.0000 3.0000 -5.0002 0.0987 0.3297 -0.3373
-0.0000 -1.0000 0.0000 0.0110 -0.0854 -0.0128
-0.0001 -5.0000 -1.9999 0.0238 -0.4106 -0.1996
-2.0000 5.0001 -2.9998 -0.3103 0.4192 -0.1014
-2.9999 5.0001 3.0002 -0.3218 0.3537 0.3235
2.9999 -5.0001 -0.0003 0.3683 -0.3783 -0.1204

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69237
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.469
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  38.00   1.00    3.00    --  -40.91  19.00-124.00   60
  2  ω   -119.00  -2.00   1.00    3.00    --  -40.91 -19.00  67.00  117
  3  ω     -3.00  22.00   1.00    3.00    --   40.91 -19.00  67.00   25
  4  ω     36.00  61.00   1.00    3.00    --   40.91  19.00-124.00   25
  5  ω     34.00  93.00   1.00   12.00    --  112.00 -19.00  67.00   59
  6  ω     89.00 167.00   1.00   12.00    --  112.00  19.00-124.00   78
  7  ω    -68.00  31.00   1.00    3.00    --  -40.91  57.00-120.00   99
  8  ω      7.00  33.00   1.00    3.00    --   40.91 -99.00  60.00   26
  9  ω     30.00  97.00   1.00    3.00    --   40.91-125.00 120.00   67
 10  ω    -13.00  70.00   1.00    3.00    --   40.91 -77.00 -30.00   83
 11  ω     32.00  91.00   1.00    3.00    --   40.91-125.00   0.00   59
 12  ω     35.00  60.00   1.00    3.00    --   40.91-125.00 -90.00   25
 13  ω     41.00 136.00   1.00   12.00    --  112.00 -61.00-180.00   95
 14  ω    135.00 162.00   1.00   12.00    --  112.00  30.00 120.00   27
 15  ω     41.00  76.00   1.00   12.00    --  112.00 -61.00 150.00   35
 16  ω     47.00 109.00   1.00   12.00    --  112.00-111.00  30.00   62
 17  ω     37.00 107.00   1.00   12.00    --  112.00-111.00-150.00   70
 18  ω     85.00 119.00   1.00   12.00    --  112.00  30.00 -90.00   34
 19  ω     88.00 177.00   1.00   12.00    --  112.00  61.00 120.00   89
 20  ω     58.00 109.00   1.00   12.00    --  112.00-111.00-180.00   51
 21  ω     87.00 146.00   1.00   12.00    --  112.00  61.00 150.00   59
 22  ω     75.00 109.00   1.00   12.00    --  112.00-111.00  90.00   34
 23  ω    100.00 160.00   1.00   12.00    --  112.00 -15.00-120.00   60
 24  ω     34.00  81.00   1.00   12.00    --  112.00 -15.00-120.00   47
 25  ω     75.00 122.00   1.00   12.00    --  112.00 -61.00 -30.00   47
 26  ω     77.00 109.00   1.00   12.00    --  112.00-111.00   0.00   32
 27  ω     38.00 107.00   1.00   12.00    --  112.00-111.00 120.00   69
 28  ω     58.00 109.00   1.00   12.00    --  112.00-111.00 -90.00   51
 29  ω     74.00 103.00   1.00   12.00    --  112.00-111.00-120.00   29
 30  ω    103.00 177.00   1.00   12.00    --  112.00  77.00-120.00   74
 31  ω     81.00 145.00   1.00   12.00    --  112.00 178.00 150.00   64
 32  ω     81.00 109.00   1.00   12.00    --  112.00-111.00 -60.00   28
 33  ω    104.00 173.00   1.00   12.00    --  112.00  77.00  60.00   69
 34  ω     48.00  75.00   1.00   12.00    --  112.00-111.00 -60.00   27
 35  ω     38.00  77.00   1.00   12.00    --  112.00 -94.00 -30.00   39
 36  ω     53.00 109.00   1.00   12.00    --  112.00-111.00 150.00   56
 37  ω     37.00  62.00   1.00   12.00    --  112.00-111.00-120.00   25
 38  ω     69.00 138.00   1.00   12.00    --  112.00 -45.00 -90.00   69
 39  ω    118.00 143.00   1.00   12.00    --  112.00 111.00-180.00   25
 40  ω     44.00  69.00   1.00   12.00    --  112.00 -94.00-180.00   25
 41  ω     71.00  98.00   1.00   12.00    --  112.00 -94.00 -60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1045208000
_diffrn_orient_matrix_UB_12      -0.0109549000
_diffrn_orient_matrix_UB_13      0.0154931000
_diffrn_orient_matrix_UB_21      0.0162215000
_diffrn_orient_matrix_UB_22      0.0853998000
_diffrn_orient_matrix_UB_23      -0.0082080000
_diffrn_orient_matrix_UB_31      -0.0187179000
_diffrn_orient_matrix_UB_32      0.0128513000
_diffrn_orient_matrix_UB_33      0.0676881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                22047
_reflns_number_total             22639
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         2.016
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         22639
_refine_ls_number_restraints     2275
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.030
_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)+(0.0448P)²+14.8116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.962(6)
 0.038(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Si1-O5 \\sim Si1-O4 \\sim Si4-O63 \\sim Si1-O3 \\sim Si1-O2 \\sim Si1-O6
 with sigma of 0.02
 C10-C11 \\sim C11-C12 \\sim C10-C12
 with sigma of 0.02
 C7-C5 \\sim C5-C8 \\sim C8-C7
 with sigma of 0.02
 O5-C13 \\sim O4-C9 \\sim O3-C6 \\sim O2-C1
 with sigma of 0.02
 C2-C3 \\sim C3-C4 \\sim C2-C4
 with sigma of 0.02
 C9-C10 \\sim C9-C12 \\sim C15-C13 \\sim C16-C13 \\sim C14-C13 \\sim C9-C11
\\sim C7-C6 \\sim C2-C1 \\sim C4-
 C1 \\sim C8-C6 \\sim C3-C1 \\sim C6-C5
 with sigma of 0.02
 C15-C14 \\sim C14-C16 \\sim C15-C16
 with sigma of 0.02
 C30-C31 \\sim C31-C33 \\sim C30-C33
 with sigma of 0.02
 C32-C29 \\sim C30-C29 \\sim C34-C29 \\sim C31-C29 \\sim C33-C29 \\sim C35-C29
 with sigma of 0.02
 C32-C34 \\sim C34-C35 \\sim C32-C35
 with sigma of 0.02
 C54-C53 \\sim C53-C52 \\sim C52-C54
 with sigma of 0.02
 C50-C36 \\sim C54-C36 \\sim C51-C36 \\sim C52-C36 \\sim C53-C36 \\sim C49-C36
 with sigma of 0.02
 C50-C51 \\sim C51-C49 \\sim C49-C50
 with sigma of 0.02
 C68-C65 \\sim C72-C69 \\sim C70-C69 \\sim C67-C65 \\sim C71-C69 \\sim C66-C65
\\sim C74-C73 \\sim C75-C73
 \\sim C78-C77 \\sim C76-C73 \\sim C79-C77 \\sim C80-C77
 with sigma of 0.02
 C70-C71 \\sim C71-C72
 with sigma of 0.02
 C67-C66 \\sim C66-C68
 with sigma of 0.02
 O65-C65 \\sim O64-C69 \\sim O63-C73 \\sim O62-C77
 with sigma of 0.02
 C74-C75 \\sim C75-C76
 with sigma of 0.02
 C71-C70 \\sim C70-C72
 with sigma of 0.02
 C78-C79 \\sim C79-C80
 with sigma of 0.02
 C66-C67 \\sim C67-C68
 with sigma of 0.02
 Si4-O66 \\sim Si4-O65 \\sim Si4-O64 \\sim Si4-O63 \\sim Si4-O62
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O3 \\sim O2 \\sim Si1 \\sim O4 \\sim O5 \\sim C17 \\sim C18 \\sim C20 \\sim C19
\\sim O6 \\sim C12 \\sim C9 \\sim C10 \\sim C15 \\sim C13 \\sim C16 \\sim C11
\\sim C14 \\sim C6 \\sim C7 \\sim C1 \\sim C3 \\sim C4 \\sim C2 \\sim C5 \\sim
C8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C29 \\sim C32 \\sim C30 \\sim C34 \\sim C31 \\sim C33 \\sim C35: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C36 \\sim C53 \\sim C50 \\sim C54 \\sim C51 \\sim C52 \\sim C49: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Si4 \\sim O64 \\sim O65 \\sim O63 \\sim O62 \\sim O66 \\sim C61 \\sim C64 \\sim
C62 \\sim C63 \\sim C65 \\sim C67 \\sim C70 \\sim C69 \\sim C72 \\sim C71 \\sim
C68 \\sim C66 \\sim C77 \\sim C79 \\sim C78 \\sim C80 \\sim C75 \\sim C73 \\sim
C74 \\sim C76: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(C44) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O3)=Sof(O5)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C13)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(O2)=Sof(O4)=Sof(C1)=Sof(C2)=Sof(H2C)=Sof(H2D)=Sof(H2E)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(O62)=Sof(O64)=Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C77)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(2)
 Sof(O63)=Sof(O65)=Sof(C65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C73)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(2)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(3)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(4)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C121(H12D,H12E), C122(H12F,H12G), C123(H12H,H12I),
 C124(H12J,H12K), C126(H12O,H12P), C127(H12Q,H12R)
7.b Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,
 H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F),
 C111(H11G,H11H,H11I), C112(H11J,H11K,H11L), C125(H12L,H12M,H12N), C128(H12S,
 H12T,H12U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.74462(2) 0.45114(2) 0.19134(2) 0.03490(7) Uani 1 1 d . . . . .
U2 U 0.69672(2) 0.58003(2) 0.32591(2) 0.04245(8) Uani 1 1 d . . . . .
Si1 Si 0.5341(3) 0.38297(19) 0.10223(18) 0.0687(9) Uani 1 1 d D U . . .
Si2 Si 0.87644(19) 0.27372(15) 0.21506(11) 0.0425(5) Uani 1 1 d . . . . .
Si3 Si 0.8744(2) 0.53217(16) 0.06221(13) 0.0489(6) Uani 1 1 d . . . . .
Si4 Si 0.7544(2) 0.7836(2) 0.30243(16) 0.0615(8) Uani 1 1 d D U . . .
Si5 Si 0.81949(18) 0.55297(17) 0.47547(11) 0.0474(6) Uani 1 1 d . . . . .
Si6 Si 0.44794(17) 0.60120(16) 0.36787(13) 0.0478(6) Uani 1 1 d . . . . .
O1 O 0.6224(5) 0.4149(4) 0.1404(3) 0.0504(14) Uani 1 1 d . . . . .
O2 O 0.5678(13) 0.3818(12) 0.0271(7) 0.080(3) Uani 0.495(11) 1 d D U P A 1
O3 O 0.5444(13) 0.3230(10) 0.0510(8) 0.074(3) Uani 0.505(11) 1 d D U P A 2
O4 O 0.5132(13) 0.2974(8) 0.1128(9) 0.077(3) Uani 0.495(11) 1 d D U P A 1
O5 O 0.4624(11) 0.3343(9) 0.1518(8) 0.073(3) Uani 0.505(11) 1 d D U P A 2
O6 O 0.4611(5) 0.4512(5) 0.0934(4) 0.0658(16) Uani 1 1 d D U . . .
O21 O 0.8151(5) 0.3492(4) 0.2159(3) 0.0488(14) Uani 1 1 d . . . . .
O22 O 0.9822(5) 0.2889(5) 0.1932(4) 0.0574(15) Uani 1 1 d . . . . .
O23 O 0.8261(6) 0.2203(5) 0.1641(4) 0.0629(17) Uani 1 1 d . . . . .
O24 O 0.8866(6) 0.2322(5) 0.2798(4) 0.0608(17) Uani 1 1 d . . . . .
O41 O 0.8307(5) 0.4956(4) 0.1200(3) 0.0471(13) Uani 1 1 d . . . . .
O42 O 0.8910(6) 0.4727(4) 0.0068(3) 0.0593(16) Uani 1 1 d . . . . .
O43 O 0.9732(6) 0.5725(5) 0.0736(4) 0.0650(17) Uani 1 1 d . . . . .
O44 O 0.7926(7) 0.5919(5) 0.0386(3) 0.069(2) Uani 1 1 d . . . . .
O61 O 0.7280(5) 0.6952(5) 0.3098(3) 0.0535(13) Uani 1 1 d . . . . .
O62 O 0.6707(10) 0.8275(9) 0.3399(6) 0.056(3) Uani 0.498(10) 1 d D U P B 2
O63 O 0.7422(11) 0.8479(9) 0.3516(7) 0.060(3) Uani 0.502(10) 1 d D U P B 1
O64 O 0.8463(10) 0.8002(10) 0.3436(8) 0.065(3) Uani 0.498(10) 1 d D U P B 2
O65 O 0.8679(10) 0.7971(10) 0.2834(9) 0.076(3) Uani 0.502(10) 1 d D U P B 1
O66 O 0.7263(8) 0.8071(5) 0.2339(4) 0.078(2) Uani 1 1 d D U . . .
O81 O 0.7692(4) 0.5565(4) 0.4093(3) 0.0479(14) Uani 1 1 d . . . . .
O82 O 0.9303(5) 0.5715(6) 0.4731(3) 0.0598(16) Uani 1 1 d . . . . .
O83 O 0.7725(5) 0.6166(5) 0.5171(3) 0.0594(16) Uani 1 1 d . . . . .
O84 O 0.8148(5) 0.4688(5) 0.5051(3) 0.0609(16) Uani 1 1 d . . . . .
O101 O 0.5552(4) 0.5834(6) 0.3535(3) 0.0605(17) Uani 1 1 d . . . . .
O102 O 0.4373(6) 0.6572(5) 0.4276(4) 0.0610(16) Uani 1 1 d . . . . .
O103 O 0.3839(6) 0.5289(5) 0.3863(4) 0.0644(17) Uani 1 1 d . . . . .
O104 O 0.4043(6) 0.6447(6) 0.3093(4) 0.0659(19) Uani 1 1 d . . . . .
O121 O 0.6480(4) 0.5791(4) 0.2059(3) 0.0436(11) Uani 1 1 d . . . . .
N1 N 0.6636(5) 0.4537(6) 0.2873(3) 0.0458(13) Uani 1 1 d . . . . .
H1A H 0.601203 0.446482 0.281310 0.055 Uiso 1 1 calc R U . . .
H1B H 0.686290 0.417648 0.313186 0.055 Uiso 1 1 calc R U . . .
N2 N 0.8248(5) 0.5349(5) 0.2637(3) 0.0455(15) Uani 1 1 d . . . . .
H2A H 0.852991 0.573866 0.244432 0.055 Uiso 1 1 calc R U . . .
H2B H 0.868149 0.509379 0.286511 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6234(18) 0.3281(15) -0.0087(11) 0.083(4) Uani 0.495(11) 1 d D U P A 1
C2 C 0.712(2) 0.3174(18) 0.0303(15) 0.082(6) Uani 0.495(11) 1 d D U P A 1
H2C H 0.741555 0.366593 0.037964 0.123 Uiso 0.495(11) 1 calc R U P A 1
H2D H 0.755639 0.284598 0.009014 0.123 Uiso 0.495(11) 1 calc R U P A 1
H2E H 0.696372 0.294047 0.069026 0.123 Uiso 0.495(11) 1 calc R U P A 1
C3 C 0.650(3) 0.367(2) -0.0674(13) 0.104(7) Uani 0.495(11) 1 d D U P A 1
H3A H 0.595631 0.391488 -0.085800 0.156 Uiso 0.495(11) 1 calc R U P A 1
H3B H 0.674031 0.328635 -0.095592 0.156 Uiso 0.495(11) 1 calc R U P A 1
H3C H 0.699096 0.404160 -0.058730 0.156 Uiso 0.495(11) 1 calc R U P A 1
C4 C 0.582(3) 0.2508(16) -0.0222(14) 0.093(7) Uani 0.495(11) 1 d D U P A 1
H4A H 0.589550 0.218680 0.013887 0.140 Uiso 0.495(11) 1 calc R U P A 1
H4B H 0.615261 0.227700 -0.055923 0.140 Uiso 0.495(11) 1 calc R U P A 1
H4C H 0.516099 0.255888 -0.033154 0.140 Uiso 0.495(11) 1 calc R U P A 1
C5 C 0.631(3) 0.4142(16) -0.0146(19) 0.111(7) Uani 0.505(11) 1 d D U P A 2
H5A H 0.572797 0.441599 -0.022859 0.166 Uiso 0.505(11) 1 calc R U P A 2
H5B H 0.670207 0.416410 -0.050299 0.166 Uiso 0.505(11) 1 calc R U P A 2
H5C H 0.664356 0.437339 0.020104 0.166 Uiso 0.505(11) 1 calc R U P A 2
C6 C 0.6094(19) 0.3324(15) -0.0001(12) 0.091(5) Uani 0.505(11) 1 d D U P A 2
C7 C 0.697(3) 0.289(2) 0.019(2) 0.105(8) Uani 0.505(11) 1 d D U P A 2
H7A H 0.721553 0.308204 0.057454 0.157 Uiso 0.505(11) 1 calc R U P A 2
H7B H 0.744076 0.295038 -0.012452 0.157 Uiso 0.505(11) 1 calc R U P A 2
H7C H 0.681858 0.235089 0.022748 0.157 Uiso 0.505(11) 1 calc R U P A 2
C8 C 0.550(3) 0.294(2) -0.0474(17) 0.116(8) Uani 0.505(11) 1 d D U P A 2
H8A H 0.511254 0.255380 -0.028189 0.173 Uiso 0.505(11) 1 calc R U P A 2
H8B H 0.589690 0.269714 -0.077180 0.173 Uiso 0.505(11) 1 calc R U P A 2
H8C H 0.509425 0.331122 -0.067844 0.173 Uiso 0.505(11) 1 calc R U P A 2
C9 C 0.4905(19) 0.2668(16) 0.1749(12) 0.088(5) Uani 0.495(11) 1 d D U P A 1
C10 C 0.522(3) 0.289(2) 0.2397(16) 0.103(8) Uani 0.495(11) 1 d D U P A 1
H10A H 0.512193 0.342752 0.245892 0.155 Uiso 0.495(11) 1 calc R U P A 1
H10B H 0.588476 0.276761 0.245725 0.155 Uiso 0.495(11) 1 calc R U P A 1
H10C H 0.485748 0.259929 0.268940 0.155 Uiso 0.495(11) 1 calc R U P A 1
C11 C 0.3849(18) 0.260(2) 0.1760(18) 0.098(7) Uani 0.495(11) 1 d D U P A 1
H11A H 0.368125 0.207409 0.185768 0.147 Uiso 0.495(11) 1 calc R U P A 1
H11B H 0.358096 0.272983 0.136051 0.147 Uiso 0.495(11) 1 calc R U P A 1
H11C H 0.360450 0.293707 0.206720 0.147 Uiso 0.495(11) 1 calc R U P A 1
C12 C 0.531(2) 0.1900(17) 0.1616(16) 0.088(6) Uani 0.495(11) 1 d D U P A 1
H12A H 0.571005 0.193520 0.126147 0.132 Uiso 0.495(11) 1 calc R U P A 1
H12B H 0.480812 0.153927 0.153210 0.132 Uiso 0.495(11) 1 calc R U P A 1
H12C H 0.568851 0.172725 0.196728 0.132 Uiso 0.495(11) 1 calc R U P A 1
C13 C 0.4726(17) 0.2559(13) 0.1757(12) 0.083(4) Uani 0.505(11) 1 d D U P A 2
C14 C 0.3804(19) 0.239(2) 0.2066(17) 0.102(7) Uani 0.505(11) 1 d D U P A 2
H14A H 0.375405 0.184811 0.214225 0.152 Uiso 0.505(11) 1 calc R U P A 2
H14B H 0.328158 0.255554 0.180247 0.152 Uiso 0.505(11) 1 calc R U P A 2
H14C H 0.378666 0.266552 0.245239 0.152 Uiso 0.505(11) 1 calc R U P A 2
C15 C 0.553(2) 0.269(2) 0.2206(17) 0.105(8) Uani 0.505(11) 1 d D U P A 2
H15A H 0.559569 0.323276 0.228156 0.158 Uiso 0.505(11) 1 calc R U P A 2
H15B H 0.610307 0.249024 0.203986 0.158 Uiso 0.505(11) 1 calc R U P A 2
H15C H 0.539658 0.243092 0.258758 0.158 Uiso 0.505(11) 1 calc R U P A 2
C16 C 0.495(3) 0.1902(18) 0.1326(17) 0.101(7) Uani 0.505(11) 1 d D U P A 2
H16A H 0.469894 0.143054 0.148889 0.152 Uiso 0.505(11) 1 calc R U P A 2
H16B H 0.562734 0.185653 0.129158 0.152 Uiso 0.505(11) 1 calc R U P A 2
H16C H 0.466543 0.200036 0.092521 0.152 Uiso 0.505(11) 1 calc R U P A 2
C17 C 0.3727(9) 0.4619(8) 0.0651(7) 0.077(3) Uani 1 1 d . U . . .
C18 C 0.3895(17) 0.5174(14) 0.0139(9) 0.126(6) Uani 1 1 d . U . . .
H18A H 0.330533 0.541988 0.002025 0.190 Uiso 1 1 calc R U . . .
H18B H 0.414086 0.490313 -0.020952 0.190 Uiso 1 1 calc R U . . .
H18C H 0.434580 0.555742 0.027692 0.190 Uiso 1 1 calc R U . . .
C19 C 0.3103(11) 0.4911(12) 0.1132(10) 0.108(5) Uani 1 1 d . U . . .
H19A H 0.337100 0.537452 0.130732 0.162 Uiso 1 1 calc R U . . .
H19B H 0.304524 0.452989 0.145095 0.162 Uiso 1 1 calc R U . . .
H19C H 0.248568 0.502147 0.095270 0.162 Uiso 1 1 calc R U . . .
C20 C 0.3339(11) 0.3882(10) 0.0384(9) 0.099(5) Uani 1 1 d . U . . .
H20A H 0.272218 0.397482 0.019745 0.148 Uiso 1 1 calc R U . . .
H20B H 0.328683 0.350550 0.070729 0.148 Uiso 1 1 calc R U . . .
H20C H 0.376093 0.369290 0.007585 0.148 Uiso 1 1 calc R U . . .
C21 C 1.0656(9) 0.3137(8) 0.2255(6) 0.068(2) Uani 1 1 d . . . . .
C22 C 1.0421(11) 0.3720(11) 0.2704(9) 0.094(4) Uani 1 1 d . . . . .
H22A H 1.099386 0.396661 0.285325 0.141 Uiso 1 1 calc R U . . .
H22B H 1.010519 0.348320 0.304379 0.141 Uiso 1 1 calc R U . . .
H22C H 1.000773 0.409618 0.251234 0.141 Uiso 1 1 calc R U . . .
C23 C 1.1275(10) 0.3441(10) 0.1783(8) 0.086(4) Uani 1 1 d . . . . .
H23A H 1.098292 0.388519 0.159351 0.130 Uiso 1 1 calc R U . . .
H23B H 1.137331 0.305270 0.147441 0.130 Uiso 1 1 calc R U . . .
H23C H 1.187614 0.358399 0.197097 0.130 Uiso 1 1 calc R U . . .
C24 C 1.1104(11) 0.2439(11) 0.2530(9) 0.094(4) Uani 1 1 d . . . . .
H24A H 1.176602 0.253793 0.261891 0.141 Uiso 1 1 calc R U . . .
H24B H 1.104463 0.201814 0.224214 0.141 Uiso 1 1 calc R U . . .
H24C H 1.079254 0.230774 0.290551 0.141 Uiso 1 1 calc R U . . .
C25 C 0.8563(11) 0.1536(7) 0.1346(6) 0.066(2) Uani 1 1 d . . . . .
C26 C 0.9056(15) 0.1741(11) 0.0790(8) 0.105(4) Uani 1 1 d . U . . .
H26A H 0.948993 0.215615 0.087929 0.157 Uiso 1 1 calc R U . . .
H26B H 0.860159 0.189942 0.047572 0.157 Uiso 1 1 calc R U . . .
H26C H 0.940391 0.130190 0.064655 0.157 Uiso 1 1 calc R U . . .
C27 C 0.9199(10) 0.1050(7) 0.1739(7) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.925992 0.054983 0.155316 0.107 Uiso 1 1 calc R U . . .
H27B H 0.893511 0.099643 0.214225 0.107 Uiso 1 1 calc R U . . .
H27C H 0.981504 0.128759 0.177684 0.107 Uiso 1 1 calc R U . . .
C28 C 0.7697(13) 0.1098(8) 0.1184(9) 0.093(4) Uani 1 1 d . . . . .
H28A H 0.727322 0.141439 0.093767 0.139 Uiso 1 1 calc R U . . .
H28B H 0.738766 0.094550 0.155574 0.139 Uiso 1 1 calc R U . . .
H28C H 0.786343 0.064691 0.095271 0.139 Uiso 1 1 calc R U . . .
C29 C 0.8244(8) 0.2097(7) 0.3262(5) 0.067(2) Uani 1 1 d D U . . .
C30 C 0.844(3) 0.2738(19) 0.3687(17) 0.098(8) Uani 0.38(3) 1 d D U P C 2
H30A H 0.901065 0.262793 0.392942 0.146 Uiso 0.38(3) 1 calc R U P C 2
H30B H 0.791838 0.280587 0.395605 0.146 Uiso 0.38(3) 1 calc R U P C 2
H30C H 0.853662 0.320215 0.345289 0.146 Uiso 0.38(3) 1 calc R U P C 2
C31 C 0.865(2) 0.1371(17) 0.3515(16) 0.073(7) Uani 0.38(3) 1 d D U P C 2
H31A H 0.929280 0.131362 0.337986 0.109 Uiso 0.38(3) 1 calc R U P C 2
H31B H 0.827480 0.094266 0.337005 0.109 Uiso 0.38(3) 1 calc R U P C 2
H31C H 0.865036 0.138745 0.395935 0.109 Uiso 0.38(3) 1 calc R U P C 2
C32 C 0.7674(19) 0.2757(13) 0.3468(12) 0.089(6) Uani 0.62(3) 1 d D U P C 1
H32A H 0.808872 0.317848 0.357561 0.133 Uiso 0.62(3) 1 calc R U P C 1
H32B H 0.731925 0.260978 0.382332 0.133 Uiso 0.62(3) 1 calc R U P C 1
H32C H 0.724137 0.291176 0.313975 0.133 Uiso 0.62(3) 1 calc R U P C 1
C33 C 0.7285(18) 0.203(3) 0.304(2) 0.092(8) Uani 0.38(3) 1 d D U P C 2
H33A H 0.689292 0.184617 0.336472 0.138 Uiso 0.38(3) 1 calc R U P C 2
H33B H 0.725514 0.167300 0.269869 0.138 Uiso 0.38(3) 1 calc R U P C 2
H33C H 0.705930 0.252551 0.290099 0.138 Uiso 0.38(3) 1 calc R U P C 2
C34 C 0.8740(19) 0.1739(18) 0.3770(11) 0.104(7) Uani 0.62(3) 1 d D U P C 1
H34A H 0.906354 0.212609 0.401412 0.156 Uiso 0.62(3) 1 calc R U P C 1
H34B H 0.919666 0.137978 0.361589 0.156 Uiso 0.62(3) 1 calc R U P C 1
H34C H 0.829469 0.147103 0.402164 0.156 Uiso 0.62(3) 1 calc R U P C 1
C35 C 0.7525(16) 0.1546(16) 0.2996(12) 0.089(6) Uani 0.62(3) 1 d D U P C 1
H35A H 0.707655 0.141332 0.330670 0.134 Uiso 0.62(3) 1 calc R U P C 1
H35B H 0.784105 0.108748 0.286022 0.134 Uiso 0.62(3) 1 calc R U P C 1
H35C H 0.719503 0.178223 0.265062 0.134 Uiso 0.62(3) 1 calc R U P C 1
C36 C 0.7738(11) 0.6295(7) -0.0168(5) 0.080(3) Uani 1 1 d D U . . .
C41 C 0.9638(9) 0.4209(7) -0.0064(6) 0.064(2) Uani 1 1 d . . . . .
C42 C 0.9782(16) 0.3718(12) 0.0464(9) 0.120(5) Uani 1 1 d . U . . .
H42A H 0.923631 0.339105 0.050765 0.180 Uiso 1 1 calc R U . . .
H42B H 0.986804 0.402844 0.082892 0.180 Uiso 1 1 calc R U . . .
H42C H 1.033749 0.340605 0.040804 0.180 Uiso 1 1 calc R U . . .
C43 C 0.9304(14) 0.3783(13) -0.0616(9) 0.117(6) Uani 1 1 d . . . . .
H43A H 0.972327 0.335698 -0.068814 0.176 Uiso 1 1 calc R U . . .
H43B H 0.929771 0.412037 -0.096891 0.176 Uiso 1 1 calc R U . . .
H43C H 0.867169 0.359303 -0.055317 0.176 Uiso 1 1 calc R U . . .
C44 C 1.0533(12) 0.4620(11) -0.0189(10) 0.110(5) Uani 1 1 d . U . . .
H44A H 1.075210 0.488294 0.017855 0.165 Uiso 1 1 calc R U . . .
H44B H 1.042314 0.498761 -0.051557 0.165 Uiso 1 1 calc R U . . .
H44C H 1.100676 0.425525 -0.031253 0.165 Uiso 1 1 calc R U . . .
C45 C 1.0126(9) 0.6205(7) 0.1216(6) 0.059(2) Uani 1 1 d . . . . .
C46 C 0.9418(10) 0.6769(8) 0.1397(6) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.890120 0.651046 0.159115 0.101 Uiso 1 1 calc R U . . .
H46B H 0.918235 0.703876 0.103607 0.101 Uiso 1 1 calc R U . . .
H46C H 0.970472 0.713076 0.168224 0.101 Uiso 1 1 calc R U . . .
C47 C 1.0452(9) 0.5726(9) 0.1737(6) 0.073(3) Uani 1 1 d . . . . .
H47A H 1.070918 0.605019 0.206111 0.110 Uiso 1 1 calc R U . . .
H47B H 1.093596 0.537806 0.160247 0.110 Uiso 1 1 calc R U . . .
H47C H 0.992563 0.543674 0.189011 0.110 Uiso 1 1 calc R U . . .
C48 C 1.0935(10) 0.6588(8) 0.0914(7) 0.073(3) Uani 1 1 d . . . . .
H48A H 1.069621 0.691961 0.058992 0.109 Uiso 1 1 calc R U . . .
H48B H 1.134326 0.620400 0.074203 0.109 Uiso 1 1 calc R U . . .
H48C H 1.128807 0.688740 0.121497 0.109 Uiso 1 1 calc R U . . .
C49 C 0.717(2) 0.6980(13) -0.0022(11) 0.104(7) Uani 0.620(18) 1 d D U P D 2
H49A H 0.709375 0.729292 -0.038609 0.156 Uiso 0.620(18) 1 calc R U P D 2
H49B H 0.749934 0.727270 0.029690 0.156 Uiso 0.620(18) 1 calc R U P D 2
H49C H 0.656201 0.682416 0.012016 0.156 Uiso 0.620(18) 1 calc R U P D 2
C50 C 0.7169(19) 0.5749(16) -0.0565(11) 0.104(7) Uani 0.620(18) 1 d D U P D 2
H50A H 0.667476 0.552240 -0.032584 0.157 Uiso 0.620(18) 1 calc R U P D 2
H50B H 0.757763 0.534991 -0.071402 0.157 Uiso 0.620(18) 1 calc R U P D 2
H50C H 0.688866 0.602333 -0.091015 0.157 Uiso 0.620(18) 1 calc R U P D 2
C51 C 0.8624(17) 0.6502(16) -0.0483(11) 0.103(6) Uani 0.620(18) 1 d D U P D 2
H51A H 0.846973 0.678169 -0.085540 0.155 Uiso 0.620(18) 1 calc R U P D 2
H51B H 0.896472 0.604043 -0.058382 0.155 Uiso 0.620(18) 1 calc R U P D 2
H51C H 0.901442 0.681740 -0.021313 0.155 Uiso 0.620(18) 1 calc R U P D 2
C52 C 0.813(3) 0.7082(15) -0.0071(15) 0.088(7) Uani 0.380(18) 1 d D U P D 1
H52A H 0.783628 0.731621 0.027813 0.132 Uiso 0.380(18) 1 calc R U P D 1
H52B H 0.800392 0.738827 -0.043418 0.132 Uiso 0.380(18) 1 calc R U P D 1
H52C H 0.880575 0.704992 0.000539 0.132 Uiso 0.380(18) 1 calc R U P D 1
C53 C 0.6688(18) 0.637(3) -0.0222(19) 0.105(8) Uani 0.380(18) 1 d D U P D 1
H53A H 0.642011 0.631636 0.017995 0.157 Uiso 0.380(18) 1 calc R U P D 1
H53B H 0.643683 0.597850 -0.049288 0.157 Uiso 0.380(18) 1 calc R U P D 1
H53C H 0.652784 0.687038 -0.038748 0.157 Uiso 0.380(18) 1 calc R U P D 1
C54 C 0.809(3) 0.598(2) -0.0750(12) 0.095(8) Uani 0.380(18) 1 d D U P D 1
H54A H 0.781348 0.626633 -0.109179 0.143 Uiso 0.380(18) 1 calc R U P D 1
H54B H 0.791611 0.544981 -0.078544 0.143 Uiso 0.380(18) 1 calc R U P D 1
H54C H 0.877052 0.603133 -0.075274 0.143 Uiso 0.380(18) 1 calc R U P D 1
C61 C 0.7253(13) 0.8758(8) 0.2009(7) 0.084(3) Uani 1 1 d . U . . .
C62 C 0.6290(16) 0.8921(12) 0.1826(13) 0.130(6) Uani 1 1 d . U . . .
H62A H 0.628002 0.922410 0.145388 0.195 Uiso 1 1 calc R U . . .
H62B H 0.598754 0.920264 0.214904 0.195 Uiso 1 1 calc R U . . .
H62C H 0.595482 0.844604 0.175162 0.195 Uiso 1 1 calc R U . . .
C63 C 0.7831(16) 0.8639(10) 0.1457(8) 0.105(5) Uani 1 1 d . U . . .
H63A H 0.759508 0.819962 0.123031 0.158 Uiso 1 1 calc R U . . .
H63B H 0.848258 0.855194 0.158304 0.158 Uiso 1 1 calc R U . . .
H63C H 0.779132 0.908864 0.119801 0.158 Uiso 1 1 calc R U . . .
C64 C 0.7648(19) 0.9418(11) 0.2392(9) 0.136(6) Uani 1 1 d . U . . .
H64A H 0.759370 0.988759 0.215873 0.204 Uiso 1 1 calc R U . . .
H64B H 0.830566 0.932094 0.249604 0.204 Uiso 1 1 calc R U . . .
H64C H 0.729520 0.946431 0.276485 0.204 Uiso 1 1 calc R U . . .
C65 C 0.9488(17) 0.8090(15) 0.3225(12) 0.092(5) Uani 0.502(10) 1 d D U P B 1
C66 C 0.959(2) 0.8925(15) 0.3367(16) 0.100(7) Uani 0.502(10) 1 d D U P B 1
H66A H 0.903854 0.910453 0.357250 0.150 Uiso 0.502(10) 1 calc R U P B 1
H66B H 0.966764 0.920711 0.298949 0.150 Uiso 0.502(10) 1 calc R U P B 1
H66C H 1.014581 0.900130 0.363242 0.150 Uiso 0.502(10) 1 calc R U P B 1
C67 C 0.940(3) 0.7639(19) 0.3798(15) 0.102(6) Uani 0.502(10) 1 d D U P B 1
H67A H 0.994276 0.773546 0.406681 0.152 Uiso 0.502(10) 1 calc R U P B 1
H67B H 0.937205 0.709939 0.369859 0.152 Uiso 0.502(10) 1 calc R U P B 1
H67C H 0.883043 0.778716 0.400229 0.152 Uiso 0.502(10) 1 calc R U P B 1
C68 C 1.032(2) 0.7833(19) 0.2869(16) 0.105(7) Uani 0.502(10) 1 d D U P B 1
H68A H 1.035698 0.813122 0.249604 0.158 Uiso 0.502(10) 1 calc R U P B 1
H68B H 1.025021 0.729699 0.276543 0.158 Uiso 0.502(10) 1 calc R U P B 1
H68C H 1.089254 0.790413 0.311545 0.158 Uiso 0.502(10) 1 calc R U P B 1
C69 C 0.9412(14) 0.7726(12) 0.3435(10) 0.068(4) Uani 0.498(10) 1 d D U P B 2
C70 C 0.976(2) 0.7721(17) 0.4090(11) 0.085(6) Uani 0.498(10) 1 d D U P B 2
H70A H 1.034971 0.743763 0.412135 0.128 Uiso 0.498(10) 1 calc R U P B 2
H70B H 0.929824 0.748142 0.434447 0.128 Uiso 0.498(10) 1 calc R U P B 2
H70C H 0.986996 0.824166 0.422696 0.128 Uiso 0.498(10) 1 calc R U P B 2
C71 C 0.991(2) 0.8285(16) 0.3060(14) 0.092(6) Uani 0.498(10) 1 d D U P B 2
H71A H 0.987779 0.878554 0.324786 0.137 Uiso 0.498(10) 1 calc R U P B 2
H71B H 0.962743 0.830244 0.265202 0.137 Uiso 0.498(10) 1 calc R U P B 2
H71C H 1.057010 0.813489 0.303307 0.137 Uiso 0.498(10) 1 calc R U P B 2
C72 C 0.9475(18) 0.6931(13) 0.3176(12) 0.074(6) Uani 0.498(10) 1 d D U P B 2
H72A H 1.013228 0.679305 0.313356 0.111 Uiso 0.498(10) 1 calc R U P B 2
H72B H 0.915605 0.691354 0.277822 0.111 Uiso 0.498(10) 1 calc R U P B 2
H72C H 0.917883 0.657363 0.345099 0.111 Uiso 0.498(10) 1 calc R U P B 2
C73 C 0.6675(16) 0.8576(13) 0.3922(11) 0.071(4) Uani 0.502(10) 1 d D U P B 1
C74 C 0.668(2) 0.9414(13) 0.4048(14) 0.080(6) Uani 0.502(10) 1 d D U P B 1
H74A H 0.618555 0.953466 0.433283 0.120 Uiso 0.502(10) 1 calc R U P B 1
H74B H 0.656481 0.969111 0.366842 0.120 Uiso 0.502(10) 1 calc R U P B 1
H74C H 0.728446 0.956185 0.422590 0.120 Uiso 0.502(10) 1 calc R U P B 1
C75 C 0.692(3) 0.8122(16) 0.4485(14) 0.080(6) Uani 0.502(10) 1 d D U P B 1
H75A H 0.759472 0.803911 0.451042 0.120 Uiso 0.502(10) 1 calc R U P B 1
H75B H 0.659787 0.763363 0.446487 0.120 Uiso 0.502(10) 1 calc R U P B 1
H75C H 0.672297 0.839906 0.484475 0.120 Uiso 0.502(10) 1 calc R U P B 1
C76 C 0.5769(16) 0.8330(15) 0.3621(11) 0.070(5) Uani 0.502(10) 1 d D U P B 1
H76A H 0.525776 0.840509 0.390132 0.105 Uiso 0.502(10) 1 calc R U P B 1
H76B H 0.580731 0.779432 0.351236 0.105 Uiso 0.502(10) 1 calc R U P B 1
H76C H 0.565138 0.863090 0.325359 0.105 Uiso 0.502(10) 1 calc R U P B 1
C77 C 0.6548(16) 0.8456(13) 0.4018(10) 0.065(4) Uani 0.498(10) 1 d D U P B 2
C78 C 0.7131(19) 0.9139(17) 0.4197(15) 0.078(6) Uani 0.498(10) 1 d D U P B 2
H78A H 0.697374 0.956146 0.392644 0.117 Uiso 0.498(10) 1 calc R U P B 2
H78B H 0.779380 0.901545 0.416517 0.117 Uiso 0.498(10) 1 calc R U P B 2
H78C H 0.700170 0.928054 0.461655 0.117 Uiso 0.498(10) 1 calc R U P B 2
C79 C 0.5527(16) 0.8639(15) 0.4092(12) 0.068(5) Uani 0.498(10) 1 d D U P B 2
H79A H 0.543822 0.886689 0.449110 0.102 Uiso 0.498(10) 1 calc R U P B 2
H79B H 0.515820 0.817411 0.405684 0.102 Uiso 0.498(10) 1 calc R U P B 2
H79C H 0.532240 0.899495 0.377460 0.102 Uiso 0.498(10) 1 calc R U P B 2
C80 C 0.681(3) 0.7787(17) 0.4420(15) 0.076(6) Uani 0.498(10) 1 d D U P B 2
H80A H 0.747170 0.767627 0.438524 0.115 Uiso 0.498(10) 1 calc R U P B 2
H80B H 0.643996 0.734453 0.429052 0.115 Uiso 0.498(10) 1 calc R U P B 2
H80C H 0.667148 0.790735 0.484226 0.115 Uiso 0.498(10) 1 calc R U P B 2
C81 C 1.0115(8) 0.5273(9) 0.4581(6) 0.068(3) Uani 1 1 d . . . . .
C82 C 1.0382(12) 0.4787(13) 0.5110(9) 0.109(5) Uani 1 1 d . . . . .
H82A H 1.059344 0.510685 0.544965 0.163 Uiso 1 1 calc R U . . .
H82B H 1.088745 0.444601 0.499771 0.163 Uiso 1 1 calc R U . . .
H82C H 0.984137 0.448989 0.523061 0.163 Uiso 1 1 calc R U . . .
C83 C 0.9900(11) 0.4848(12) 0.4023(8) 0.102(5) Uani 1 1 d . U . . .
H83A H 0.932741 0.455580 0.407318 0.152 Uiso 1 1 calc R U . . .
H83B H 1.041668 0.450453 0.393852 0.152 Uiso 1 1 calc R U . . .
H83C H 0.981308 0.520145 0.368346 0.152 Uiso 1 1 calc R U . . .
C84 C 1.0882(9) 0.5853(12) 0.4517(8) 0.088(4) Uani 1 1 d . . . . .
H84A H 1.073987 0.617688 0.416606 0.132 Uiso 1 1 calc R U . . .
H84B H 1.147778 0.559465 0.445845 0.132 Uiso 1 1 calc R U . . .
H84C H 1.092597 0.616292 0.488481 0.132 Uiso 1 1 calc R U . . .
C85 C 0.8051(9) 0.6517(8) 0.5734(5) 0.066(2) Uani 1 1 d . . . . .
C86 C 0.8678(10) 0.7173(9) 0.5593(6) 0.076(3) Uani 1 1 d . . . . .
H86A H 0.922575 0.698857 0.538139 0.115 Uiso 1 1 calc R U . . .
H86B H 0.887822 0.742162 0.597111 0.115 Uiso 1 1 calc R U . . .
H86C H 0.833716 0.753439 0.533342 0.115 Uiso 1 1 calc R U . . .
C87 C 0.7163(10) 0.6788(10) 0.6025(6) 0.081(3) Uani 1 1 d . . . . .
H87A H 0.687721 0.718854 0.577591 0.121 Uiso 1 1 calc R U . . .
H87B H 0.731199 0.698536 0.643169 0.121 Uiso 1 1 calc R U . . .
H87C H 0.672569 0.636495 0.605622 0.121 Uiso 1 1 calc R U . . .
C88 C 0.8554(10) 0.5960(9) 0.6145(5) 0.075(3) Uani 1 1 d . . . . .
H88A H 0.816948 0.550582 0.618836 0.112 Uiso 1 1 calc R U . . .
H88B H 0.866645 0.618957 0.654502 0.112 Uiso 1 1 calc R U . . .
H88C H 0.915065 0.582193 0.596980 0.112 Uiso 1 1 calc R U . . .
C89 C 0.7391(8) 0.4167(8) 0.5171(6) 0.060(2) Uani 1 1 d . . . . .
C90 C 0.6875(11) 0.4425(11) 0.5721(6) 0.083(3) Uani 1 1 d . . . . .
H90A H 0.727719 0.436497 0.608390 0.125 Uiso 1 1 calc R U . . .
H90B H 0.631001 0.412041 0.576251 0.125 Uiso 1 1 calc R U . . .
H90C H 0.670304 0.495821 0.567314 0.125 Uiso 1 1 calc R U . . .
C91 C 0.7887(10) 0.3430(8) 0.5297(7) 0.076(3) Uani 1 1 d . . . . .
H91A H 0.821595 0.327035 0.493522 0.114 Uiso 1 1 calc R U . . .
H91B H 0.743004 0.304306 0.540373 0.114 Uiso 1 1 calc R U . . .
H91C H 0.833666 0.349670 0.563558 0.114 Uiso 1 1 calc R U . . .
C92 C 0.6735(9) 0.4099(7) 0.4623(6) 0.066(3) Uani 1 1 d . . . . .
H92A H 0.641258 0.458149 0.455484 0.099 Uiso 1 1 calc R U . . .
H92B H 0.627491 0.370192 0.469496 0.099 Uiso 1 1 calc R U . . .
H92C H 0.709272 0.397098 0.426477 0.099 Uiso 1 1 calc R U . . .
C101 C 0.4365(8) 0.6411(7) 0.4903(5) 0.057(2) Uani 1 1 d . . . . .
C102 C 0.4598(11) 0.7148(9) 0.5241(6) 0.077(3) Uani 1 1 d . . . . .
H10D H 0.462469 0.705233 0.567860 0.116 Uiso 1 1 calc R U . . .
H10E H 0.411548 0.752565 0.514750 0.116 Uiso 1 1 calc R U . . .
H10F H 0.520412 0.733727 0.511195 0.116 Uiso 1 1 calc R U . . .
C103 C 0.5077(8) 0.5803(9) 0.5073(6) 0.065(3) Uani 1 1 d . . . . .
H10G H 0.567676 0.592568 0.489414 0.097 Uiso 1 1 calc R U . . .
H10H H 0.485843 0.531265 0.491971 0.097 Uiso 1 1 calc R U . . .
H10I H 0.515493 0.577923 0.551587 0.097 Uiso 1 1 calc R U . . .
C104 C 0.3398(8) 0.6193(9) 0.5087(6) 0.067(3) Uani 1 1 d . . . . .
H10J H 0.340762 0.606289 0.551959 0.100 Uiso 1 1 calc R U . . .
H10K H 0.318471 0.575573 0.484868 0.100 Uiso 1 1 calc R U . . .
H10L H 0.297130 0.661786 0.501421 0.100 Uiso 1 1 calc R U . . .
C105 C 0.3715(7) 0.4542(9) 0.3584(5) 0.061(2) Uani 1 1 d . . . . .
C106 C 0.2763(9) 0.4312(9) 0.3800(8) 0.080(3) Uani 1 1 d . . . . .
H10M H 0.259717 0.381593 0.363195 0.120 Uiso 1 1 calc R U . . .
H10N H 0.229886 0.468600 0.366447 0.120 Uiso 1 1 calc R U . . .
H10O H 0.277683 0.428524 0.424432 0.120 Uiso 1 1 calc R U . . .
C107 C 0.4433(10) 0.4000(9) 0.3843(7) 0.075(3) Uani 1 1 d . . . . .
H10P H 0.437381 0.397074 0.428397 0.113 Uiso 1 1 calc R U . . .
H10Q H 0.505909 0.417942 0.374790 0.113 Uiso 1 1 calc R U . . .
H10R H 0.433284 0.349833 0.366499 0.113 Uiso 1 1 calc R U . . .
C108 C 0.3709(10) 0.4566(10) 0.2902(6) 0.077(3) Uani 1 1 d . . . . .
H10S H 0.346331 0.408765 0.273974 0.115 Uiso 1 1 calc R U . . .
H10T H 0.434600 0.464111 0.276379 0.115 Uiso 1 1 calc R U . . .
H10U H 0.331281 0.498324 0.275780 0.115 Uiso 1 1 calc R U . . .
C109 C 0.3249(8) 0.6905(8) 0.2979(6) 0.065(2) Uani 1 1 d . . . . .
C110 C 0.3486(13) 0.7694(9) 0.3199(8) 0.089(4) Uani 1 1 d . . . . .
H11D H 0.293437 0.801802 0.315294 0.134 Uiso 1 1 calc R U . . .
H11E H 0.399235 0.790029 0.295976 0.134 Uiso 1 1 calc R U . . .
H11F H 0.368342 0.767409 0.362781 0.134 Uiso 1 1 calc R U . . .
C111 C 0.2409(10) 0.6618(12) 0.3329(9) 0.095(4) Uani 1 1 d . . . . .
H11G H 0.257233 0.659660 0.376269 0.143 Uiso 1 1 calc R U . . .
H11H H 0.223594 0.611260 0.318417 0.143 Uiso 1 1 calc R U . . .
H11I H 0.188117 0.696342 0.326276 0.143 Uiso 1 1 calc R U . . .
C112 C 0.3020(12) 0.6907(11) 0.2319(7) 0.093(5) Uani 1 1 d . . . . .
H11J H 0.252790 0.727829 0.223181 0.140 Uiso 1 1 calc R U . . .
H11K H 0.280288 0.640351 0.219439 0.140 Uiso 1 1 calc R U . . .
H11L H 0.357750 0.703907 0.209426 0.140 Uiso 1 1 calc R U . . .
C121 C 0.6838(7) 0.6411(6) 0.1696(4) 0.0487(18) Uani 1 1 d . . . . .
H12D H 0.716195 0.621756 0.133624 0.058 Uiso 1 1 calc R U . . .
H12E H 0.727662 0.672904 0.193845 0.058 Uiso 1 1 calc R U . . .
C122 C 0.5965(9) 0.6856(7) 0.1507(7) 0.070(3) Uani 1 1 d . . . . .
H12F H 0.579626 0.722263 0.182482 0.084 Uiso 1 1 calc R U . . .
H12G H 0.605835 0.713139 0.112218 0.084 Uiso 1 1 calc R U . . .
C123 C 0.5241(9) 0.6268(8) 0.1430(6) 0.065(3) Uani 1 1 d . . . . .
H12H H 0.530317 0.599758 0.104002 0.078 Uiso 1 1 calc R U . . .
H12I H 0.460771 0.648789 0.144768 0.078 Uiso 1 1 calc R U . . .
C124 C 0.5442(6) 0.5751(6) 0.1963(4) 0.0476(18) Uani 1 1 d . . . . .
H12J H 0.511785 0.592794 0.232769 0.057 Uiso 1 1 calc R U . . .
H12K H 0.524068 0.522780 0.186974 0.057 Uiso 1 1 calc R U . . .
O122 O 0.3156(16) 1.0131(12) 0.2571(7) 0.156(7) Uani 1 1 d . . . . .
C125 C 0.469(2) 1.0427(19) 0.2944(12) 0.166(9) Uani 1 1 d . . . . .
H12L H 0.535118 1.033878 0.286796 0.250 Uiso 1 1 calc R U . . .
H12M H 0.455770 1.028672 0.336306 0.250 Uiso 1 1 calc R U . . .
H12N H 0.454433 1.096278 0.288095 0.250 Uiso 1 1 calc R U . . .
C126 C 0.412(2) 0.997(2) 0.2531(14) 0.172(10) Uani 1 1 d . . . . .
H12O H 0.431914 1.006856 0.211065 0.206 Uiso 1 1 calc R U . . .
H12P H 0.423239 0.943234 0.262161 0.206 Uiso 1 1 calc R U . . .
C127 C 0.253(2) 0.971(2) 0.2212(12) 0.169(9) Uani 1 1 d . . . . .
H12Q H 0.256992 0.917446 0.232955 0.203 Uiso 1 1 calc R U . . .
H12R H 0.270026 0.975547 0.178245 0.203 Uiso 1 1 calc R U . . .
C128 C 0.155(3) 0.997(3) 0.2272(16) 0.23(2) Uani 1 1 d . . . . .
H12S H 0.114395 0.966505 0.200552 0.351 Uiso 1 1 calc R U . . .
H12T H 0.150497 1.050158 0.215606 0.351 Uiso 1 1 calc R U . . .
H12U H 0.136753 0.990730 0.269335 0.351 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.8196(4) . ?
U1 O1 2.154(6) . ?
U1 O21 2.131(6) . ?
U1 O41 2.173(7) . ?
U1 O121 2.679(7) . ?
U1 N1 2.441(7) . ?
U1 N2 2.443(7) . ?
U2 O61 2.118(9) . ?
U2 O81 2.128(6) . ?
U2 O101 2.135(6) . ?
U2 O121 2.719(6) . ?
U2 N1 2.436(10) . ?
U2 N2 2.455(8) . ?
Si1 O1 1.605(7) . ?
Si1 O2 1.738(16) . ?
Si1 O3 1.559(14) . ?
Si1 O4 1.562(15) . ?
Si1 O5 1.748(16) . ?
Si1 O6 1.607(8) . ?
Si2 O21 1.600(7) . ?
Si2 O22 1.626(8) . ?
Si2 O23 1.624(8) . ?
Si2 O24 1.609(7) . ?
Si3 O41 1.573(7) . ?
Si3 O42 1.635(8) . ?
Si3 O43 1.601(9) . ?
Si3 O44 1.653(8) . ?
Si4 O61 1.621(9) . ?
Si4 O62 1.667(13) . ?
Si4 O63 1.584(12) . ?
Si4 O64 1.607(13) . ?
Si4 O65 1.708(15) . ?
Si4 O66 1.608(9) . ?
Si5 O81 1.612(6) . ?
Si5 O82 1.625(7) . ?
Si5 O83 1.611(9) . ?
Si5 O84 1.629(9) . ?
Si6 O101 1.610(7) . ?
Si6 O102 1.659(9) . ?
Si6 O103 1.633(9) . ?
Si6 O104 1.616(8) . ?
O2 C1 1.48(2) . ?
O3 C6 1.49(2) . ?
O4 C9 1.52(2) . ?
O5 C13 1.49(2) . ?
O6 C17 1.410(13) . ?
O22 C21 1.444(15) . ?
O23 C25 1.420(15) . ?
O24 C29 1.433(14) . ?
O42 C41 1.425(14) . ?
O43 C45 1.460(15) . ?
O44 C36 1.410(14) . ?
O62 C77 1.43(2) . ?
O63 C73 1.42(2) . ?
O64 C69 1.45(2) . ?
O65 C65 1.44(2) . ?
O66 C61 1.416(18) . ?
O82 C81 1.449(15) . ?
O83 C85 1.456(13) . ?
O84 C89 1.454(14) . ?
O102 C101 1.410(14) . ?
O103 C105 1.467(17) . ?
O104 C109 1.414(13) . ?
O121 C121 1.460(12) . ?
O121 C124 1.499(10) . ?
C1 C2 1.53(2) . ?
C1 C3 1.52(2) . ?
C1 C4 1.52(2) . ?
C5 C6 1.52(2) . ?
C6 C7 1.52(2) . ?
C6 C8 1.50(2) . ?
C9 C10 1.54(2) . ?
C9 C11 1.52(2) . ?
C9 C12 1.51(2) . ?
C13 C14 1.53(2) . ?
C13 C15 1.51(2) . ?
C13 C16 1.54(2) . ?
C17 C18 1.52(3) . ?
C17 C19 1.50(2) . ?
C17 C20 1.53(2) . ?
C21 C22 1.47(2) . ?
C21 C23 1.49(2) . ?
C21 C24 1.512(19) . ?
C25 C26 1.48(2) . ?
C25 C27 1.511(17) . ?
C25 C28 1.50(2) . ?
C29 C30 1.49(2) . ?
C29 C31 1.51(2) . ?
C29 C32 1.502(18) . ?
C29 C33 1.45(2) . ?
C29 C34 1.455(17) . ?
C29 C35 1.525(19) . ?
C36 C49 1.497(19) . ?
C36 C50 1.53(2) . ?
C36 C51 1.51(2) . ?
C36 C52 1.52(2) . ?
C36 C53 1.51(2) . ?
C36 C54 1.50(2) . ?
C41 C42 1.46(2) . ?
C41 C43 1.50(2) . ?
C41 C44 1.51(2) . ?
C45 C46 1.486(17) . ?
C45 C47 1.492(17) . ?
C45 C48 1.512(17) . ?
C61 C62 1.46(3) . ?
C61 C63 1.51(2) . ?
C61 C64 1.54(2) . ?
C65 C66 1.52(2) . ?
C65 C67 1.50(2) . ?
C65 C68 1.52(2) . ?
C69 C70 1.52(2) . ?
C69 C71 1.49(2) . ?
C69 C72 1.523(19) . ?
C73 C74 1.51(2) . ?
C73 C75 1.51(2) . ?
C73 C76 1.51(2) . ?
C77 C78 1.52(2) . ?
C77 C79 1.512(19) . ?
C77 C80 1.52(2) . ?
C81 C82 1.49(2) . ?
C81 C83 1.47(2) . ?
C81 C84 1.51(2) . ?
C85 C86 1.50(2) . ?
C85 C87 1.519(19) . ?
C85 C88 1.510(19) . ?
C89 C90 1.507(19) . ?
C89 C91 1.508(19) . ?
C89 C92 1.517(15) . ?
C101 C102 1.535(19) . ?
C101 C103 1.525(17) . ?
C101 C104 1.506(16) . ?
C105 C106 1.514(17) . ?
C105 C107 1.508(18) . ?
C105 C108 1.504(17) . ?
C109 C110 1.51(2) . ?
C109 C111 1.53(2) . ?
C109 C112 1.483(18) . ?
C121 C122 1.528(16) . ?
C122 C123 1.476(17) . ?
C123 C124 1.512(14) . ?
O122 C126 1.42(3) . ?
O122 C127 1.40(4) . ?
C125 C126 1.45(4) . ?
C127 C128 1.47(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U2 115.00(19) . . ?
O1 U1 O41 101.5(3) . . ?
O1 U1 O121 84.2(2) . . ?
O1 U1 N1 93.3(3) . . ?
O1 U1 N2 152.1(3) . . ?
O21 U1 U2 113.69(19) . . ?
O21 U1 O1 104.7(3) . . ?
O21 U1 O41 102.5(3) . . ?
O21 U1 O121 158.2(2) . . ?
O21 U1 N1 91.6(3) . . ?
O21 U1 N2 97.8(3) . . ?
O41 U1 U2 117.62(18) . . ?
O41 U1 O121 94.9(2) . . ?
O41 U1 N1 156.0(3) . . ?
O41 U1 N2 89.2(3) . . ?
O121 U1 U2 45.39(12) . . ?
N1 U1 U2 38.4(2) . . ?
N1 U1 O121 67.7(3) . . ?
N1 U1 N2 69.5(3) . . ?
N2 U1 U2 38.87(18) . . ?
N2 U1 O121 69.2(2) . . ?
O61 U2 U1 113.64(19) . . ?
O61 U2 O81 103.4(3) . . ?
O61 U2 O101 103.2(4) . . ?
O61 U2 O121 83.9(2) . . ?
O61 U2 N1 149.9(2) . . ?
O61 U2 N2 93.1(3) . . ?
O81 U2 U1 117.4(2) . . ?
O81 U2 O101 101.8(3) . . ?
O81 U2 O121 161.1(2) . . ?
O81 U2 N1 102.0(3) . . ?
O81 U2 N2 93.7(3) . . ?
O101 U2 U1 115.5(2) . . ?
O101 U2 O121 93.2(2) . . ?
O101 U2 N1 87.0(3) . . ?
O101 U2 N2 154.1(3) . . ?
O121 U2 U1 44.54(15) . . ?
N1 U2 U1 38.49(17) . . ?
N1 U2 O121 67.1(2) . . ?
N1 U2 N2 69.4(3) . . ?
N2 U2 U1 38.64(18) . . ?
N2 U2 O121 68.3(2) . . ?
O1 Si1 O2 105.6(7) . . ?
O1 Si1 O5 108.4(6) . . ?
O1 Si1 O6 107.6(4) . . ?
O3 Si1 O1 122.0(7) . . ?
O3 Si1 O5 100.7(10) . . ?
O3 Si1 O6 119.9(7) . . ?
O4 Si1 O1 114.5(7) . . ?
O4 Si1 O2 101.0(10) . . ?
O4 Si1 O6 128.2(8) . . ?
O6 Si1 O2 95.2(7) . . ?
O6 Si1 O5 93.1(7) . . ?
O21 Si2 O22 112.5(4) . . ?
O21 Si2 O23 105.1(4) . . ?
O21 Si2 O24 114.1(4) . . ?
O23 Si2 O22 107.0(5) . . ?
O24 Si2 O22 105.9(4) . . ?
O24 Si2 O23 112.1(5) . . ?
O41 Si3 O42 114.1(4) . . ?
O41 Si3 O43 115.2(4) . . ?
O41 Si3 O44 102.9(4) . . ?
O42 Si3 O44 107.0(4) . . ?
O43 Si3 O42 105.0(5) . . ?
O43 Si3 O44 112.5(5) . . ?
O61 Si4 O62 103.1(7) . . ?
O61 Si4 O65 112.7(7) . . ?
O63 Si4 O61 126.5(8) . . ?
O63 Si4 O65 101.0(8) . . ?
O63 Si4 O66 115.4(7) . . ?
O64 Si4 O61 108.0(8) . . ?
O64 Si4 O62 103.0(8) . . ?
O64 Si4 O66 131.8(8) . . ?
O66 Si4 O61 106.9(4) . . ?
O66 Si4 O62 100.3(7) . . ?
O66 Si4 O65 87.2(8) . . ?
O81 Si5 O82 112.2(4) . . ?
O81 Si5 O84 112.1(4) . . ?
O82 Si5 O84 104.4(5) . . ?
O83 Si5 O81 107.7(4) . . ?
O83 Si5 O82 107.6(5) . . ?
O83 Si5 O84 112.9(5) . . ?
O101 Si6 O102 112.4(4) . . ?
O101 Si6 O103 116.2(5) . . ?
O101 Si6 O104 106.7(4) . . ?
O103 Si6 O102 101.9(5) . . ?
O104 Si6 O102 108.0(5) . . ?
O104 Si6 O103 111.3(5) . . ?
Si1 O1 U1 176.6(5) . . ?
C1 O2 Si1 133.1(17) . . ?
C6 O3 Si1 123.0(16) . . ?
C9 O4 Si1 121.8(17) . . ?
C13 O5 Si1 128.8(16) . . ?
C17 O6 Si1 136.9(9) . . ?
Si2 O21 U1 163.9(5) . . ?
C21 O22 Si2 132.2(8) . . ?
C25 O23 Si2 131.7(8) . . ?
C29 O24 Si2 135.8(7) . . ?
Si3 O41 U1 168.8(5) . . ?
C41 O42 Si3 133.6(8) . . ?
C45 O43 Si3 134.2(7) . . ?
C36 O44 Si3 133.9(8) . . ?
Si4 O61 U2 176.0(4) . . ?
C77 O62 Si4 135.6(14) . . ?
C73 O63 Si4 128.0(15) . . ?
C69 O64 Si4 134.1(13) . . ?
C65 O65 Si4 129.0(17) . . ?
C61 O66 Si4 134.6(9) . . ?
Si5 O81 U2 170.4(5) . . ?
C81 O82 Si5 133.7(9) . . ?
C85 O83 Si5 130.9(8) . . ?
C89 O84 Si5 133.8(7) . . ?
Si6 O101 U2 169.1(7) . . ?
C101 O102 Si6 131.3(8) . . ?
C105 O103 Si6 131.7(8) . . ?
C109 O104 Si6 135.1(8) . . ?
U1 O121 U2 90.06(19) . . ?
C121 O121 U1 112.3(5) . . ?
C121 O121 U2 116.4(5) . . ?
C121 O121 C124 108.7(7) . . ?
C124 O121 U1 117.3(6) . . ?
C124 O121 U2 111.5(5) . . ?
U2 N1 U1 103.1(3) . . ?
U1 N2 U2 102.5(3) . . ?
O2 C1 C2 103(2) . . ?
O2 C1 C3 109(2) . . ?
O2 C1 C4 118(2) . . ?
C3 C1 C2 107.9(18) . . ?
C4 C1 C2 108.1(18) . . ?
C4 C1 C3 110.1(18) . . ?
O3 C6 C5 114(3) . . ?
O3 C6 C7 106(3) . . ?
O3 C6 C8 97(2) . . ?
C5 C6 C7 111.6(18) . . ?
C8 C6 C5 113.9(19) . . ?
C8 C6 C7 114.2(18) . . ?
O4 C9 C10 133(3) . . ?
O4 C9 C11 106(2) . . ?
C11 C9 C10 106.0(19) . . ?
C12 C9 O4 93(2) . . ?
C12 C9 C10 107.4(19) . . ?
C12 C9 C11 109(2) . . ?
O5 C13 C14 105(2) . . ?
O5 C13 C15 99(2) . . ?
O5 C13 C16 120(2) . . ?
C14 C13 C16 108.9(17) . . ?
C15 C13 C14 112.7(18) . . ?
C15 C13 C16 110.6(17) . . ?
O6 C17 C18 104.9(14) . . ?
O6 C17 C19 106.2(12) . . ?
O6 C17 C20 111.7(11) . . ?
C18 C17 C20 109.2(14) . . ?
C19 C17 C18 114.3(17) . . ?
C19 C17 C20 110.5(15) . . ?
O22 C21 C22 110.0(11) . . ?
O22 C21 C23 105.5(12) . . ?
O22 C21 C24 106.7(12) . . ?
C22 C21 C23 111.6(14) . . ?
C22 C21 C24 113.9(15) . . ?
C23 C21 C24 108.7(13) . . ?
O23 C25 C26 109.6(12) . . ?
O23 C25 C27 113.4(10) . . ?
O23 C25 C28 106.1(12) . . ?
C26 C25 C27 108.7(13) . . ?
C26 C25 C28 110.0(15) . . ?
C28 C25 C27 109.0(12) . . ?
O24 C29 C30 97(2) . . ?
O24 C29 C31 104.9(15) . . ?
O24 C29 C32 110.8(13) . . ?
O24 C29 C33 112.4(19) . . ?
O24 C29 C34 111.7(14) . . ?
O24 C29 C35 109.3(13) . . ?
C30 C29 C31 110.4(15) . . ?
C32 C29 C35 104.2(13) . . ?
C33 C29 C30 116.1(17) . . ?
C33 C29 C31 114.1(16) . . ?
C34 C29 C32 111.4(14) . . ?
C34 C29 C35 109.2(14) . . ?
O44 C36 C49 106.8(13) . . ?
O44 C36 C50 106.5(14) . . ?
O44 C36 C51 111.6(14) . . ?
O44 C36 C52 104.5(16) . . ?
O44 C36 C53 106.1(18) . . ?
O44 C36 C54 120.5(17) . . ?
C49 C36 C50 110.7(13) . . ?
C49 C36 C51 111.6(14) . . ?
C51 C36 C50 109.5(13) . . ?
C53 C36 C52 107.1(16) . . ?
C54 C36 C52 109.1(16) . . ?
C54 C36 C53 108.9(16) . . ?
O42 C41 C42 107.9(11) . . ?
O42 C41 C43 105.6(12) . . ?
O42 C41 C44 111.1(12) . . ?
C42 C41 C43 112.5(17) . . ?
C42 C41 C44 109.2(16) . . ?
C43 C41 C44 110.4(14) . . ?
O43 C45 C46 109.4(10) . . ?
O43 C45 C47 109.6(11) . . ?
O43 C45 C48 103.2(10) . . ?
C46 C45 C47 112.2(11) . . ?
C46 C45 C48 110.7(11) . . ?
C47 C45 C48 111.4(12) . . ?
O66 C61 C62 108.0(14) . . ?
O66 C61 C63 107.3(13) . . ?
O66 C61 C64 111.8(14) . . ?
C62 C61 C63 109.9(18) . . ?
C62 C61 C64 109.5(18) . . ?
C63 C61 C64 110.3(16) . . ?
O65 C65 C66 110(2) . . ?
O65 C65 C67 110(3) . . ?
O65 C65 C68 106(2) . . ?
C67 C65 C66 110.7(18) . . ?
C67 C65 C68 111.1(18) . . ?
C68 C65 C66 108.8(18) . . ?
O64 C69 C70 107(2) . . ?
O64 C69 C71 104(2) . . ?
O64 C69 C72 112.2(18) . . ?
C70 C69 C72 109.3(16) . . ?
C71 C69 C70 112.3(16) . . ?
C71 C69 C72 111.8(16) . . ?
O63 C73 C74 104(2) . . ?
O63 C73 C75 107(2) . . ?
O63 C73 C76 110.0(19) . . ?
C74 C73 C75 111.8(18) . . ?
C76 C73 C74 111(2) . . ?
C76 C73 C75 112.7(19) . . ?
O62 C77 C78 109.1(19) . . ?
O62 C77 C79 109.3(19) . . ?
O62 C77 C80 110(2) . . ?
C78 C77 C80 110(2) . . ?
C79 C77 C78 109.3(18) . . ?
C79 C77 C80 109.0(18) . . ?
O82 C81 C82 108.9(12) . . ?
O82 C81 C83 108.4(10) . . ?
O82 C81 C84 104.2(12) . . ?
C82 C81 C84 107.0(12) . . ?
C83 C81 C82 113.9(16) . . ?
C83 C81 C84 114.0(14) . . ?
O83 C85 C86 109.4(10) . . ?
O83 C85 C87 104.0(10) . . ?
O83 C85 C88 111.8(11) . . ?
C86 C85 C87 110.9(13) . . ?
C86 C85 C88 110.5(11) . . ?
C88 C85 C87 110.1(12) . . ?
O84 C89 C90 109.8(11) . . ?
O84 C89 C91 103.4(10) . . ?
O84 C89 C92 110.8(10) . . ?
C90 C89 C91 110.7(12) . . ?
C90 C89 C92 110.9(11) . . ?
C91 C89 C92 111.0(11) . . ?
O102 C101 C102 107.2(11) . . ?
O102 C101 C103 111.1(9) . . ?
O102 C101 C104 110.4(10) . . ?
C103 C101 C102 110.1(11) . . ?
C104 C101 C102 106.1(11) . . ?
C104 C101 C103 111.6(11) . . ?
O103 C105 C106 102.1(11) . . ?
O103 C105 C107 109.9(10) . . ?
O103 C105 C108 113.1(12) . . ?
C107 C105 C106 108.8(12) . . ?
C108 C105 C106 109.9(11) . . ?
C108 C105 C107 112.5(12) . . ?
O104 C109 C110 107.4(11) . . ?
O104 C109 C111 111.1(12) . . ?
O104 C109 C112 109.4(11) . . ?
C110 C109 C111 108.4(13) . . ?
C112 C109 C110 110.8(14) . . ?
C112 C109 C111 109.7(13) . . ?
O121 C121 C122 103.8(8) . . ?
C123 C122 C121 103.7(10) . . ?
C122 C123 C124 102.6(10) . . ?
O121 C124 C123 104.4(8) . . ?
C127 O122 C126 119(2) . . ?
O122 C126 C125 113(3) . . ?
O122 C127 C128 113(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O121 C121 C122 144.9(7) . . . . ?
U1 O121 C124 C123 -117.2(8) . . . . ?
U2 O121 C121 C122 -113.3(8) . . . . ?
U2 O121 C124 C123 141.1(8) . . . . ?
Si1 O2 C1 C2 -51(3) . . . . ?
Si1 O2 C1 C3 -165.7(19) . . . . ?
Si1 O2 C1 C4 68(3) . . . . ?
Si1 O3 C6 C5 -26(3) . . . . ?
Si1 O3 C6 C7 97(2) . . . . ?
Si1 O3 C6 C8 -145.6(19) . . . . ?
Si1 O4 C9 C10 -33(3) . . . . ?
Si1 O4 C9 C11 99(2) . . . . ?
Si1 O4 C9 C12 -150.4(17) . . . . ?
Si1 O5 C13 C14 -169.4(17) . . . . ?
Si1 O5 C13 C15 74(2) . . . . ?
Si1 O5 C13 C16 -46(3) . . . . ?
Si1 O6 C17 C18 -114.3(16) . . . . ?
Si1 O6 C17 C19 124.3(14) . . . . ?
Si1 O6 C17 C20 4(2) . . . . ?
Si2 O22 C21 C22 -38.6(17) . . . . ?
Si2 O22 C21 C23 -159.1(10) . . . . ?
Si2 O22 C21 C24 85.5(14) . . . . ?
Si2 O23 C25 C26 -89.6(15) . . . . ?
Si2 O23 C25 C27 32.1(18) . . . . ?
Si2 O23 C25 C28 151.7(11) . . . . ?
Si2 O24 C29 C30 -101(2) . . . . ?
Si2 O24 C29 C31 145.7(18) . . . . ?
Si2 O24 C29 C32 -54.4(19) . . . . ?
Si2 O24 C29 C33 21(2) . . . . ?
Si2 O24 C29 C34 -179.2(16) . . . . ?
Si2 O24 C29 C35 59.8(18) . . . . ?
Si3 O42 C41 C42 54.2(18) . . . . ?
Si3 O42 C41 C43 174.7(12) . . . . ?
Si3 O42 C41 C44 -65.5(16) . . . . ?
Si3 O43 C45 C46 -42.6(15) . . . . ?
Si3 O43 C45 C47 80.8(14) . . . . ?
Si3 O43 C45 C48 -160.4(10) . . . . ?
Si3 O44 C36 C49 -156.4(15) . . . . ?
Si3 O44 C36 C50 85.2(17) . . . . ?
Si3 O44 C36 C51 -34.2(19) . . . . ?
Si3 O44 C36 C52 -99.2(19) . . . . ?
Si3 O44 C36 C53 148(2) . . . . ?
Si3 O44 C36 C54 24(2) . . . . ?
Si4 O62 C77 C78 78(3) . . . . ?
Si4 O62 C77 C79 -162.2(17) . . . . ?
Si4 O62 C77 C80 -43(3) . . . . ?
Si4 O63 C73 C74 -153.7(18) . . . . ?
Si4 O63 C73 C75 88(2) . . . . ?
Si4 O63 C73 C76 -35(3) . . . . ?
Si4 O64 C69 C70 -148(2) . . . . ?
Si4 O64 C69 C71 93(2) . . . . ?
Si4 O64 C69 C72 -28(3) . . . . ?
Si4 O65 C65 C66 -87(2) . . . . ?
Si4 O65 C65 C67 35(3) . . . . ?
Si4 O65 C65 C68 155.4(18) . . . . ?
Si4 O66 C61 C62 -117.0(18) . . . . ?
Si4 O66 C61 C63 124.5(16) . . . . ?
Si4 O66 C61 C64 3(2) . . . . ?
Si5 O82 C81 C82 -78.6(15) . . . . ?
Si5 O82 C81 C83 45.8(18) . . . . ?
Si5 O82 C81 C84 167.5(9) . . . . ?
Si5 O83 C85 C86 85.3(14) . . . . ?
Si5 O83 C85 C87 -156.2(10) . . . . ?
Si5 O83 C85 C88 -37.4(16) . . . . ?
Si5 O84 C89 C90 -76.0(13) . . . . ?
Si5 O84 C89 C91 165.8(9) . . . . ?
Si5 O84 C89 C92 46.9(16) . . . . ?
Si6 O102 C101 C102 160.0(9) . . . . ?
Si6 O102 C101 C103 39.6(15) . . . . ?
Si6 O102 C101 C104 -84.8(12) . . . . ?
Si6 O103 C105 C106 -156.0(10) . . . . ?
Si6 O103 C105 C107 88.7(13) . . . . ?
Si6 O103 C105 C108 -37.9(14) . . . . ?
Si6 O104 C109 C110 80.7(17) . . . . ?
Si6 O104 C109 C111 -37.6(19) . . . . ?
Si6 O104 C109 C112 -158.9(13) . . . . ?
O1 Si1 O2 C1 81(2) . . . . ?
O1 Si1 O3 C6 -53(2) . . . . ?
O1 Si1 O4 C9 60.4(19) . . . . ?
O1 Si1 O5 C13 -80.4(19) . . . . ?
O1 Si1 O6 C17 179.6(14) . . . . ?
O2 Si1 O4 C9 173.2(17) . . . . ?
O2 Si1 O6 C17 71.4(16) . . . . ?
O3 Si1 O5 C13 48.8(19) . . . . ?
O3 Si1 O6 C17 34.2(18) . . . . ?
O4 Si1 O2 C1 -38(2) . . . . ?
O4 Si1 O6 C17 -36.9(19) . . . . ?
O5 Si1 O3 C6 -172.3(18) . . . . ?
O5 Si1 O6 C17 -70.1(15) . . . . ?
O6 Si1 O2 C1 -169(2) . . . . ?
O6 Si1 O3 C6 87.8(19) . . . . ?
O6 Si1 O4 C9 -81.1(19) . . . . ?
O6 Si1 O5 C13 170.0(18) . . . . ?
O21 Si2 O22 C21 84.3(11) . . . . ?
O21 Si2 O23 C25 166.4(11) . . . . ?
O21 Si2 O24 C29 48.3(13) . . . . ?
O22 Si2 O21 U1 55.7(18) . . . . ?
O22 Si2 O23 C25 46.5(12) . . . . ?
O22 Si2 O24 C29 172.7(12) . . . . ?
O23 Si2 O21 U1 -60.4(18) . . . . ?
O23 Si2 O22 C21 -160.8(10) . . . . ?
O23 Si2 O24 C29 -70.9(13) . . . . ?
O24 Si2 O21 U1 176.4(16) . . . . ?
O24 Si2 O22 C21 -41.0(11) . . . . ?
O24 Si2 O23 C25 -69.2(12) . . . . ?
O41 Si3 O42 C41 -83.8(11) . . . . ?
O41 Si3 O43 C45 -40.9(13) . . . . ?
O41 Si3 O44 C36 -162.0(12) . . . . ?
O42 Si3 O41 U1 -91(2) . . . . ?
O42 Si3 O43 C45 -167.3(11) . . . . ?
O42 Si3 O44 C36 -41.4(14) . . . . ?
O43 Si3 O41 U1 147(2) . . . . ?
O43 Si3 O42 C41 43.3(11) . . . . ?
O43 Si3 O44 C36 73.3(14) . . . . ?
O44 Si3 O41 U1 24(2) . . . . ?
O44 Si3 O42 C41 163.0(10) . . . . ?
O44 Si3 O43 C45 76.7(12) . . . . ?
O61 Si4 O62 C77 83(2) . . . . ?
O61 Si4 O63 C73 -39(2) . . . . ?
O61 Si4 O64 C69 62(2) . . . . ?
O61 Si4 O65 C65 -91.8(19) . . . . ?
O61 Si4 O66 C61 174.7(15) . . . . ?
O62 Si4 O64 C69 171(2) . . . . ?
O62 Si4 O66 C61 67.5(17) . . . . ?
O63 Si4 O65 C65 46(2) . . . . ?
O63 Si4 O66 C61 28.5(18) . . . . ?
O64 Si4 O62 C77 -29(2) . . . . ?
O64 Si4 O66 C61 -51(2) . . . . ?
O65 Si4 O63 C73 -168.2(19) . . . . ?
O65 Si4 O66 C61 -72.4(16) . . . . ?
O66 Si4 O62 C77 -167(2) . . . . ?
O66 Si4 O63 C73 100(2) . . . . ?
O66 Si4 O64 C69 -72(3) . . . . ?
O66 Si4 O65 C65 161(2) . . . . ?
O81 Si5 O82 C81 -81.1(11) . . . . ?
O81 Si5 O83 C85 -161.6(10) . . . . ?
O81 Si5 O84 C89 -54.5(12) . . . . ?
O82 Si5 O83 C85 -40.5(12) . . . . ?
O82 Si5 O84 C89 -176.1(10) . . . . ?
O83 Si5 O82 C81 160.6(10) . . . . ?
O83 Si5 O84 C89 67.4(11) . . . . ?
O84 Si5 O82 C81 40.4(11) . . . . ?
O84 Si5 O83 C85 74.2(11) . . . . ?
O101 Si6 O102 C101 -84.6(11) . . . . ?
O101 Si6 O103 C105 -48.1(11) . . . . ?
O101 Si6 O104 C109 -161.6(13) . . . . ?
O102 Si6 O101 U2 -82(2) . . . . ?
O102 Si6 O103 C105 -170.7(10) . . . . ?
O102 Si6 O104 C109 -40.5(14) . . . . ?
O103 Si6 O101 U2 161(2) . . . . ?
O103 Si6 O102 C101 40.6(11) . . . . ?
O103 Si6 O104 C109 70.6(14) . . . . ?
O104 Si6 O101 U2 36(3) . . . . ?
O104 Si6 O102 C101 158.0(10) . . . . ?
O104 Si6 O103 C105 74.3(11) . . . . ?
O121 C121 C122 C123 -34.2(13) . . . . ?
C121 O121 C124 C123 11.5(11) . . . . ?
C121 C122 C123 C124 41.2(14) . . . . ?
C122 C123 C124 O121 -32.6(13) . . . . ?
C124 O121 C121 C122 13.5(11) . . . . ?
C126 O122 C127 C128 -176(3) . . . . ?
C127 O122 C126 C125 -178(3) . . . . ?

_olex2_date_sample_data_collection 2021-01-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.488
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.962(6)
2 0.038(6)

####################################################################### 
# 
# 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_ah32a
_database_code_depnum_ccdc_archive 'CCDC 2080129'
loop_
_audit_author_name
_audit_author_address
Rosario
;epfl
Switzerland
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H164 Cl N2 O24 Si6 U2'
_chemical_formula_sum            'C72 H164 Cl N2 O24 Si6 U2'
_chemical_formula_weight         2122.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C79 H172 N2 O24 Si6 Cl1 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.18028(19)
_cell_length_b                   17.4252(2)
_cell_length_c                   21.7636(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.0188(11)
_cell_angle_gamma                90
_cell_volume                     5376.80(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33140
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.3450
_cell_measurement_theta_min      3.0510
_shelx_estimated_absorpt_T_max   0.215
_shelx_estimated_absorpt_T_min   0.149
_exptl_absorpt_coefficient_mu    9.756
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2174
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.1198
-1 0 2 0.1642
1 -1 -1 0.1328
1 -2 0 0.1421
1 0 -2 0.1701
0 -1 1 0.1445
0 2 1 0.1094
0 -2 -1 0.1393
0 -1 -1 0.1386
0 1 1 0.1057
1 2 -2 0.1494
0 0 -1 0.1578
0 0 1 0.1282
-1 -1 -1 0.1316
1 1 1 0.1251
1 1 2 0.1125
-1 -1 -2 0.1312
2 1 1 0.1315
1 0 2 0.1321
-1 0 -2 0.1234
-2 -1 -1 0.1248
-1 -1 1 0.1464
1 1 -1 0.1523
2 -1 2 0.1352
1 0 0 0.1324
2 1 -2 0.1505
-1 1 -2 0.1323
-2 1 -2 0.1285
-1 0 0 0.1288
-2 2 1 0.1085
-1 2 -1 0.1146
1 -2 1 0.1368
2 -2 -1 0.1232
0 -1 0 0.1301
-3 5 5 0.1026
0 5 -3 0.1236
3 -5 -5 0.1244

_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.227
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0009 2.0007 0.0032 0.1935 0.0432 0.0624
-1.0005 0.0002 2.0009 0.1027 0.0172 -0.1433
1.0007 -1.0004 -1.0021 -0.1481 -0.0302 0.0404
1.0009 -2.0007 -0.0032 -0.1935 -0.0432 -0.0624
1.0005 -0.0002 -2.0009 -0.1027 -0.0172 0.1433
0.0002 -1.0003 0.9988 -0.0454 -0.0130 -0.1028
-0.0001 2.0013 1.0030 0.1185 0.1460 0.0327
0.0001 -2.0013 -1.0030 -0.1185 -0.1460 -0.0327
0.0000 -1.0008 -1.0016 -0.0638 -0.0930 0.0125
-0.0000 1.0008 1.0016 0.0638 0.0930 -0.0125
1.0003 2.0009 -1.9981 0.0065 0.0888 0.2336
-0.0001 -0.0003 -1.0002 -0.0092 -0.0400 0.0577
0.0001 0.0003 1.0002 0.0092 0.0400 -0.0577
-1.0006 -1.0011 -1.0011 0.0204 -0.1557 -0.0155
1.0006 1.0011 1.0011 -0.0204 0.1557 0.0155
1.0007 1.0014 2.0014 -0.0112 0.1957 -0.0422
-1.0007 -1.0014 -2.0014 0.0112 -0.1957 0.0422
2.0013 1.0015 1.0007 -0.1047 0.2185 0.0434
1.0009 0.0008 2.0000 -0.0659 0.1427 -0.0874
-1.0009 -0.0008 -2.0000 0.0659 -0.1427 0.0874
-2.0013 -1.0015 -1.0007 0.1047 -0.2185 -0.0434
-1.0005 -1.0006 0.9993 0.0389 -0.0758 -0.1308
1.0005 1.0006 -0.9993 -0.0389 0.0758 0.1308
2.0016 -0.9993 1.9981 -0.2048 0.1525 -0.1046
1.0007 0.0003 -0.0005 -0.0843 0.0628 0.0280
2.0010 1.0007 -2.0000 -0.1324 0.0986 0.2164
-1.0010 0.9997 -1.9986 0.1205 -0.0897 0.1325
-2.0016 0.9993 -1.9981 0.2048 -0.1525 0.1046
-1.0007 -0.0003 0.0005 0.0843 -0.0628 -0.0280
-2.0015 2.0006 1.0039 0.2870 0.0204 -0.0232
-1.0010 2.0005 -0.9970 0.1843 0.0033 0.1201
1.0010 -2.0005 0.9970 -0.1843 -0.0033 -0.1201
2.0015 -2.0006 -1.0039 -0.2870 -0.0204 0.0232
0.0001 -1.0005 -0.0014 -0.0546 -0.0530 -0.0452
-3.0021 5.0029 5.0094 0.5721 0.2766 -0.1463
-0.0008 5.0019 -2.9938 0.2455 0.1450 0.3989
3.0021 -5.0029 -5.0094 -0.5721 -0.2766 0.1463

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46213
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.718
_diffrn_reflns_theta_min         3.117
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  27.00   1.00    2.50    --  -43.01  47.00 151.00   95
  2  ω   -116.00 -34.00   1.00    2.50    --  -43.01 -47.00   2.00   82
  3  ω     59.00 108.00   1.00    2.50    --   43.01  47.00 151.00   49
  4  ω     53.00  80.00   1.00   10.00    --  103.80 -47.00   2.00   27
  5  ω     86.00 113.00   1.00   10.00    --  103.80 -47.00   2.00   27
  6  ω     78.00 169.00   1.00   10.00    --  103.80  47.00 151.00   91
  7  ω    -42.00 -17.00   1.00    2.50    --  -43.01 125.00-150.00   25
  8  ω    -82.00 -48.00   1.00    2.50    --  -43.01 125.00-150.00   34
  9  ω     -5.00  20.00   1.00    2.50    --   43.01 -47.00   2.00   25
 10  ω    -18.00  58.00   1.00    2.50    --   43.01 -77.00-120.00   76
 11  ω     28.00  61.00   1.00    2.50    --   43.01-125.00 -30.00   33
 12  ω     68.00  97.00   1.00    2.50    --   43.01-125.00 -30.00   29
 13  ω     59.00  86.00   1.00   10.00    --  103.80 -45.00-150.00   27
 14  ω     44.00 108.00   1.00   10.00    --  103.80-111.00  60.00   64
 15  ω     61.00 132.00   1.00   10.00    --  103.80 178.00 -60.00   71
 16  ω    132.00 175.00   1.00   10.00    --  103.80  30.00 -90.00   43
 17  ω     66.00 107.00   1.00   10.00    --  103.80 -94.00-150.00   41
 18  ω     32.00 108.00   1.00   10.00    --  103.80-111.00 -30.00   76
 19  ω     77.00 174.00   1.00   10.00    --  103.80  30.00  60.00   97
 20  ω     27.00 108.00   1.00   10.00    --  103.80-111.00 120.00   81
 21  ω     31.00  60.00   1.00   10.00    --  103.80-111.00-150.00   29
 22  ω     50.00  78.00   1.00   10.00    --  103.80-111.00-180.00   28
 23  ω    105.00 155.00   1.00   10.00    --  103.80 111.00  90.00   50
 24  ω     69.00 108.00   1.00   10.00    --  103.80-111.00-150.00   39
 25  ω    121.00 159.00   1.00   10.00    --  103.80 111.00   0.00   38
 26  ω    128.00 169.00   1.00   10.00    --  103.80 111.00 120.00   41
 27  ω    117.00 170.00   1.00   10.00    --  103.80 111.00  30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0842416000
_diffrn_orient_matrix_UB_12      0.0545801000
_diffrn_orient_matrix_UB_13      0.0092067000
_diffrn_orient_matrix_UB_21      0.0627185000
_diffrn_orient_matrix_UB_22      0.0529178000
_diffrn_orient_matrix_UB_23      0.0399485000
_diffrn_orient_matrix_UB_31      0.0278978000
_diffrn_orient_matrix_UB_32      0.0452394000
_diffrn_orient_matrix_UB_33      -0.0576587000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                19226
_reflns_number_total             19934
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 8380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         19934
_refine_ls_number_restraints     2048
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.038
_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)+(0.1050P)²+7.9033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C21 = C24-C21 = C22-C21
 1.54 with sigma of 0.02
 C22-C23
 2.5 with sigma of 0.02
 C23-C24
 2.5 with sigma of 0.02
 C24-C22
 2.5 with sigma of 0.02
 C64-C62
 2.5 with sigma of 0.02
 C63-C64
 2.5 with sigma of 0.02
 C63-C62
 2.5 with sigma of 0.02
 C62-C61 = C64-C61 = C63-C61
 1.54 with sigma of 0.02
 C71-C69 = C70-C69 = C72-C69
 1.54 with sigma of 0.02
 C72-C70
 2.5 with sigma of 0.02
 C70-C71
 2.5 with sigma of 0.02
 O25-C24
 2.5 with sigma of 0.02
 C71-C72
 2.5 with sigma of 0.02
 O4-C11
 2.5 with sigma of 0.02
 O107-C110
 2.5 with sigma of 0.02
 O105-C103
 2.5 with sigma of 0.02
 O26-C26
 2.5 with sigma of 0.02
 O64-C71
 2.5 with sigma of 0.02
 C44-C42
 2.5 with sigma of 0.02
 C42-C43
 2.5 with sigma of 0.02
 C44-C41 = C43-C41 = C42-C41
 1.54 with sigma of 0.02
 C43-C44
 2.5 with sigma of 0.02
 C102-C101
 1.54 with sigma of 0.02
 O6-C8
 2.5 with sigma of 0.02
 O105-C102
 2.5 with sigma of 0.02
 O107-C109
 1.43 with sigma of 0.02
 C51-C45 = C46-C45 = C48-C45 = C50-C45 = C47-C45 = C49-C45
 1.54 with sigma of 0.02
 O26-C25
 1.43 with sigma of 0.02
 C5-C7 = C5-C6
 1.54 with sigma of 0.02
 C6-C7
 2.5 with sigma of 0.02
 C83-C81 = C82-C81 = C84-C81
 1.54 with sigma of 0.02
 C5-C8
 1.54 with sigma of 0.02
 O43-C51
 2.5 with sigma of 0.02
 C7-C8
 2.5 with sigma of 0.02
 C8-C6
 2.5 with sigma of 0.02
 O105-C101
 1.43 with sigma of 0.02
 O64-C70
 2.3 with sigma of 0.02
 C50-C45 \\sim C47-C45 \\sim C48-C45 \\sim C51-C45 \\sim C46-C45 \\sim C49-C45
 with sigma of 0.02
 C48-C47 \\sim C46-C50 \\sim C51-C49
 with sigma of 0.02
 Si4-O64 \\sim Si4-O67 \\sim Si4-O65 \\sim Si4-O62 \\sim Si4-O66 \\sim Si4-O63
 with sigma of 0.02
 Si2-O27 \\sim Si2-O24 \\sim Si2-O25 \\sim Si2-O22 \\sim Si2-O23 \\sim Si2-O26
 with sigma of 0.02
 C47-C48 \\sim C47-C46 \\sim C48-C46 \\sim C50-C51 \\sim C50-C49 \\sim C51-C49
 with sigma of 0.02
 Si6-O105 \\sim Si6-O103 \\sim Si6-O106 \\sim Si6-O104 \\sim Si6-O107 \\sim
Si6-O102
 with sigma of 0.02
 Si6-O104 \\sim Si6-O107 \\sim Si6-O106 \\sim Si6-O103 \\sim Si6-O105 \\sim
Si6-O102
 with sigma of 0.02
 O102-O103 \\sim O104-O105 \\sim O106-O107
 with sigma of 0.02
 Si1-O4 \\sim Si1-O7 \\sim Si1-O2 \\sim Si1-O5 \\sim Si1-O3 \\sim Si1-O6
 with sigma of 0.02
 O6-O5 \\sim O5-O7
 with sigma of 0.02
 O3-O2 \\sim O2-O4
 with sigma of 0.02
 O6-C5 \\sim O3-C5 \\sim O5-C1 \\sim O2-C1 \\sim O7-C9 \\sim O4-C9
 with sigma of 0.02
 O22-O24 \\sim O24-O23
 with sigma of 0.02
 O22-C21 \\sim O25-C21 \\sim O24-C29 \\sim O27-C29 \\sim O23-C25 \\sim O26-C25
 with sigma of 0.02
 Si2-O23 \\sim Si2-O26 \\sim Si2-O22 \\sim Si2-O25 \\sim Si2-O24 \\sim Si2-O27
 with sigma of 0.02
 O25-O27 \\sim O27-O26
 with sigma of 0.02
 O67-O66 \\sim O66-O65
 with sigma of 0.02
 O63-O64 \\sim O64-O62
 with sigma of 0.02
 Si4-O64 \\sim Si4-O67 \\sim Si4-O63 \\sim Si4-O66 \\sim Si4-O65 \\sim Si4-O62
 with sigma of 0.02
 O67-C69 \\sim O64-C69 \\sim O65-C61 \\sim O62-C61 \\sim O63-C65 \\sim O66-C65
 with sigma of 0.02
 C70-C69 \\sim C71-C69 \\sim C72-C69
 with sigma of 0.02
 C70-C71 \\sim C71-C72
 with sigma of 0.02
 O104-O102 \\sim O102-O103
 with sigma of 0.02
 O107-O105 \\sim O105-O106
 with sigma of 0.02
 Si6-O107 \\sim Si6-O104 \\sim Si6-O106 \\sim Si6-O103 \\sim Si6-O102 \\sim
Si6-O105
 with sigma of 0.02
 O104-C109 \\sim O107-C109 \\sim O102-C101 \\sim O105-C101 \\sim O106-C105
\\sim O103-C105
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O21 \\sim O22
\\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim O41 \\sim O42 \\sim O43
\\sim O44 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim O66 \\sim O67
\\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O101 \\sim O102 \\sim O103 \\sim
O104 \\sim O105 \\sim O106 \\sim O107 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C30 \\sim C31 \\sim C32 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53
\\sim C54 \\sim C55 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66
\\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C81 \\sim C82
\\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90
\\sim C91 \\sim C92 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105
\\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O105)=Sof(O106)=Sof(O107)=1-FVAR(1)
 Sof(O102)=Sof(O103)=Sof(O104)=FVAR(1)
 Sof(O25)=Sof(O26)=Sof(O27)=1-FVAR(2)
 Sof(O22)=Sof(O23)=Sof(O24)=FVAR(2)
 Sof(O5)=Sof(O6)=Sof(O7)=1-FVAR(3)
 Sof(O2)=Sof(O3)=Sof(O4)=FVAR(3)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(4)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(4)
 Sof(O65)=Sof(O66)=Sof(O67)=1-FVAR(5)
 Sof(O62)=Sof(O63)=Sof(O64)=FVAR(5)
 Fixed X: U1(0.71093) U2(0.74387)
 Fixed Y: U1(0.442529) U2(0.570549)
 Fixed Z: U1(0.306509) U2(0.18875)
6.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,
 H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O),
 C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,
 H11H,H11I), C112(H11J,H11K,H11L)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.710930 0.442529 0.306509 0.04662(11) Uani 1 1 d . . . . .
U2 U 0.743870 0.570549 0.188750 0.04061(10) Uani 1 1 d . . . . .
Cl1 Cl 0.6445(4) 0.4303(2) 0.18404(18) 0.0881(13) Uani 1 1 d . . . . .
Si1 Si 0.4709(2) 0.4306(3) 0.35915(19) 0.0693(10) Uani 1 1 d D . . . .
Si2 Si 0.8240(3) 0.4760(3) 0.4574(2) 0.0713(10) Uani 1 1 d D . . . .
Si3 Si 0.7759(4) 0.2385(3) 0.3062(2) 0.0803(11) Uani 1 1 d . . . . .
Si4 Si 0.8968(3) 0.4995(3) 0.06978(17) 0.0653(9) Uani 1 1 d D . . . .
Si5 Si 0.8740(3) 0.7491(2) 0.2233(2) 0.0662(9) Uani 1 1 d . . . . .
Si6 Si 0.5646(2) 0.6625(2) 0.08839(17) 0.0561(7) Uani 1 1 d D . . . .
O1 O 0.5769(7) 0.4223(7) 0.3381(5) 0.071(2) Uani 1 1 d . . . . .
O2 O 0.4661(18) 0.4411(13) 0.4328(8) 0.091(3) Uani 0.538(14) 1 d D U P A 1
O3 O 0.3939(18) 0.3725(18) 0.3360(10) 0.109(4) Uani 0.538(14) 1 d D U P A 1
O4 O 0.4605(17) 0.5209(12) 0.3346(12) 0.101(4) Uani 0.538(14) 1 d D U P A 1
O5 O 0.465(2) 0.3763(13) 0.4198(9) 0.092(4) Uani 0.462(14) 1 d D U P A 2
O6 O 0.436(2) 0.3804(19) 0.3015(10) 0.109(4) Uani 0.462(14) 1 d D U P A 2
O7 O 0.419(2) 0.5090(13) 0.3733(14) 0.103(4) Uani 0.462(14) 1 d D U P A 2
O21 O 0.7725(7) 0.4731(7) 0.3912(5) 0.070(2) Uani 1 1 d . . . . .
O22 O 0.9348(10) 0.4574(12) 0.4550(9) 0.101(3) Uani 0.720(19) 1 d D U P B 1
O23 O 0.7800(14) 0.4133(11) 0.5011(9) 0.092(3) Uani 0.720(19) 1 d D U P B 1
O24 O 0.8171(13) 0.5596(10) 0.4899(8) 0.098(3) Uani 0.720(19) 1 d D U P B 1
O25 O 0.9133(18) 0.526(2) 0.465(2) 0.106(4) Uani 0.280(19) 1 d D U P B 2
O26 O 0.784(3) 0.4021(19) 0.4920(17) 0.094(4) Uani 0.280(19) 1 d D U P B 2
O27 O 0.768(3) 0.5262(15) 0.5040(18) 0.098(3) Uani 0.280(19) 1 d D U P B 2
O41 O 0.7507(8) 0.3275(7) 0.3046(5) 0.071(2) Uani 1 1 d . . . . .
O42 O 0.7290(17) 0.1968(12) 0.2512(8) 0.136(5) Uani 1 1 d . U . . .
O43 O 0.8871(13) 0.2327(14) 0.2996(10) 0.147(5) Uani 1 1 d D U . . .
O44 O 0.7485(13) 0.2008(9) 0.3705(7) 0.110(3) Uani 1 1 d . U . . .
O61 O 0.8228(7) 0.5415(5) 0.1150(4) 0.0576(17) Uani 1 1 d . . . . .
O62 O 0.957(2) 0.460(2) 0.1250(11) 0.086(4) Uani 0.338(17) 1 d D U P C 1
O63 O 0.8691(19) 0.437(2) 0.0216(16) 0.086(4) Uani 0.338(17) 1 d D U P C 1
O64 O 0.9662(19) 0.5538(15) 0.0416(13) 0.098(3) Uani 0.338(17) 1 d D U P C 1
O65 O 0.9948(12) 0.4802(11) 0.1014(10) 0.094(3) Uani 0.662(17) 1 d D U P C 2
O66 O 0.8405(13) 0.4196(9) 0.0509(8) 0.083(3) Uani 0.662(17) 1 d D U P C 2
O67 O 0.9249(14) 0.5424(11) 0.0108(8) 0.092(3) Uani 0.662(17) 1 d D U P C 2
O81 O 0.8164(7) 0.6710(5) 0.2134(4) 0.0594(18) Uani 1 1 d . . . . .
O82 O 0.8810(13) 0.7761(9) 0.2909(7) 0.108(3) Uani 1 1 d . U . . .
O83 O 0.9821(9) 0.7412(8) 0.2018(7) 0.087(2) Uani 1 1 d . U . . .
O84 O 0.8222(9) 0.8129(7) 0.1793(7) 0.090(3) Uani 1 1 d . U . . .
O101 O 0.6373(6) 0.6211(5) 0.1375(5) 0.0592(17) Uani 1 1 d . . . . .
O102 O 0.5069(9) 0.6033(8) 0.0479(6) 0.078(3) Uani 0.793(15) 1 d D U P D 1
O103 O 0.4883(9) 0.7153(7) 0.1223(6) 0.073(2) Uani 0.793(15) 1 d D U P D 1
O104 O 0.6299(10) 0.7119(9) 0.0442(6) 0.079(3) Uani 0.793(15) 1 d D U P D 1
O105 O 0.4856(18) 0.6077(16) 0.0913(17) 0.081(3) Uani 0.207(15) 1 d D U P D 2
O106 O 0.543(3) 0.7498(15) 0.1089(17) 0.073(3) Uani 0.207(15) 1 d D U P D 2
O107 O 0.630(3) 0.6727(19) 0.0317(11) 0.086(4) Uani 0.207(15) 1 d D U P D 2
N1 N 0.6681(11) 0.5623(9) 0.2768(6) 0.080(3) Uani 1 1 d . . . . .
H1 H 0.631792 0.595944 0.294998 0.096 Uiso 1 1 calc R U . . .
N2 N 0.8206(11) 0.4913(8) 0.2503(6) 0.074(3) Uani 1 1 d . . . . .
H2 H 0.881469 0.481638 0.251753 0.089 Uiso 1 1 calc R U . . .
C1 C 0.4445(17) 0.3893(12) 0.4811(8) 0.094(3) Uani 1 1 d D U . . .
C2 C 0.482(2) 0.447(2) 0.5339(11) 0.131(6) Uani 1 1 d . U . . .
H2A H 0.447873 0.437391 0.571997 0.196 Uiso 1 1 calc R U . . .
H2B H 0.549423 0.439419 0.541114 0.196 Uiso 1 1 calc R U . . .
H2C H 0.470395 0.500334 0.520761 0.196 Uiso 1 1 calc R U . . .
C3 C 0.462(2) 0.3097(17) 0.5151(12) 0.124(6) Uani 1 1 d . U . . .
H3A H 0.448731 0.315385 0.558903 0.186 Uiso 1 1 calc R U . . .
H3B H 0.420792 0.270450 0.497086 0.186 Uiso 1 1 calc R U . . .
H3C H 0.528194 0.294349 0.510391 0.186 Uiso 1 1 calc R U . . .
C4 C 0.3448(18) 0.3953(17) 0.4896(12) 0.114(5) Uani 1 1 d . U . . .
H4A H 0.332289 0.404376 0.533185 0.171 Uiso 1 1 calc R U . . .
H4B H 0.319821 0.438128 0.465138 0.171 Uiso 1 1 calc R U . . .
H4C H 0.314130 0.347513 0.476456 0.171 Uiso 1 1 calc R U . . .
C5 C 0.3659(14) 0.3295(14) 0.2828(9) 0.118(4) Uani 1 1 d D U . . .
C6 C 0.385(3) 0.2449(16) 0.3038(15) 0.164(7) Uani 1 1 d D U . . .
H6A H 0.333562 0.211863 0.289192 0.246 Uiso 1 1 calc R U . . .
H6B H 0.444701 0.227151 0.286587 0.246 Uiso 1 1 calc R U . . .
H6C H 0.389299 0.242877 0.348762 0.246 Uiso 1 1 calc R U . . .
C7 C 0.2645(14) 0.345(2) 0.3026(12) 0.152(7) Uani 1 1 d D U . . .
H7A H 0.222935 0.304638 0.286116 0.227 Uiso 1 1 calc R U . . .
H7B H 0.261890 0.345062 0.347522 0.227 Uiso 1 1 calc R U . . .
H7C H 0.243793 0.394896 0.286682 0.227 Uiso 1 1 calc R U . . .
C8 C 0.361(2) 0.325(2) 0.2095(8) 0.161(8) Uani 1 1 d D U . . .
H8A H 0.310952 0.288485 0.196951 0.241 Uiso 1 1 calc R U . . .
H8B H 0.346237 0.375517 0.192565 0.241 Uiso 1 1 calc R U . . .
H8C H 0.421334 0.306957 0.194061 0.241 Uiso 1 1 calc R U . . .
C9 C 0.3934(14) 0.5775(13) 0.3424(10) 0.100(3) Uani 1 1 d D U . . .
C10 C 0.3039(16) 0.5808(19) 0.3602(14) 0.124(6) Uani 1 1 d . U . . .
H10A H 0.282220 0.634206 0.359065 0.186 Uiso 1 1 calc R U . . .
H10B H 0.264380 0.549708 0.332497 0.186 Uiso 1 1 calc R U . . .
H10C H 0.299502 0.560985 0.402200 0.186 Uiso 1 1 calc R U . . .
C11 C 0.372(3) 0.608(2) 0.2667(13) 0.155(8) Uani 1 1 d D U . . .
H11A H 0.432018 0.609739 0.244681 0.233 Uiso 1 1 calc R U . . .
H11B H 0.328970 0.572389 0.245951 0.233 Uiso 1 1 calc R U . . .
H11C H 0.344241 0.659559 0.267030 0.233 Uiso 1 1 calc R U . . .
C12 C 0.439(2) 0.6419(17) 0.3767(15) 0.128(6) Uani 1 1 d . U . . .
H12A H 0.506042 0.644239 0.366472 0.192 Uiso 1 1 calc R U . . .
H12B H 0.408392 0.690302 0.365151 0.192 Uiso 1 1 calc R U . . .
H12C H 0.432829 0.633399 0.420913 0.192 Uiso 1 1 calc R U . . .
C21 C 1.0115(14) 0.5131(13) 0.4388(10) 0.124(4) Uani 1 1 d D U . . .
C22 C 1.0947(17) 0.4709(19) 0.4731(14) 0.167(8) Uani 1 1 d D U . . .
H22A H 1.153288 0.499749 0.467628 0.250 Uiso 1 1 calc R U . . .
H22B H 1.081077 0.467232 0.516953 0.250 Uiso 1 1 calc R U . . .
H22C H 1.101820 0.419181 0.456003 0.250 Uiso 1 1 calc R U . . .
C23 C 1.020(2) 0.4844(19) 0.3713(10) 0.155(7) Uani 1 1 d D U . . .
H23A H 1.068578 0.514090 0.350419 0.233 Uiso 1 1 calc R U . . .
H23B H 1.037311 0.429941 0.371337 0.233 Uiso 1 1 calc R U . . .
H23C H 0.959317 0.491047 0.349653 0.233 Uiso 1 1 calc R U . . .
C24 C 1.049(2) 0.6003(14) 0.4372(15) 0.160(8) Uani 1 1 d D U . . .
H24A H 1.111984 0.601504 0.419294 0.240 Uiso 1 1 calc R U . . .
H24B H 1.005725 0.631596 0.412178 0.240 Uiso 1 1 calc R U . . .
H24C H 1.052377 0.620766 0.479112 0.240 Uiso 1 1 calc R U . . .
C25 C 0.8196(16) 0.3590(13) 0.5464(10) 0.100(3) Uani 1 1 d D U . . .
C26 C 0.877(2) 0.2921(16) 0.5229(14) 0.127(6) Uani 1 1 d D U . . .
H26A H 0.898860 0.260709 0.557752 0.191 Uiso 1 1 calc R U . . .
H26B H 0.837629 0.260685 0.495269 0.191 Uiso 1 1 calc R U . . .
H26C H 0.931445 0.311470 0.500643 0.191 Uiso 1 1 calc R U . . .
C27 C 0.8752(18) 0.4113(16) 0.5945(10) 0.112(6) Uani 1 1 d . U . . .
H27A H 0.903928 0.378842 0.626537 0.169 Uiso 1 1 calc R U . . .
H27B H 0.924656 0.439815 0.573472 0.169 Uiso 1 1 calc R U . . .
H27C H 0.831358 0.447466 0.613322 0.169 Uiso 1 1 calc R U . . .
C28 C 0.7260(17) 0.3310(17) 0.5824(11) 0.115(6) Uani 1 1 d . U . . .
H28A H 0.744093 0.293883 0.614285 0.173 Uiso 1 1 calc R U . . .
H28B H 0.695716 0.375409 0.601351 0.173 Uiso 1 1 calc R U . . .
H28C H 0.681836 0.306844 0.553111 0.173 Uiso 1 1 calc R U . . .
C29 C 0.7327(18) 0.6046(14) 0.5138(11) 0.111(3) Uani 1 1 d D U . . .
C30 C 0.697(2) 0.5673(19) 0.5764(12) 0.130(6) Uani 1 1 d . U . . .
H30A H 0.748235 0.568309 0.607218 0.196 Uiso 1 1 calc R U . . .
H30B H 0.643172 0.596557 0.591477 0.196 Uiso 1 1 calc R U . . .
H30C H 0.677802 0.514031 0.568810 0.196 Uiso 1 1 calc R U . . .
C31 C 0.784(2) 0.6763(17) 0.5257(14) 0.130(6) Uani 1 1 d . U . . .
H31A H 0.833382 0.667411 0.556863 0.195 Uiso 1 1 calc R U . . .
H31B H 0.812568 0.694131 0.487589 0.195 Uiso 1 1 calc R U . . .
H31C H 0.739998 0.715316 0.540454 0.195 Uiso 1 1 calc R U . . .
C32 C 0.656(2) 0.6022(18) 0.4696(12) 0.122(6) Uani 1 1 d . U . . .
H32A H 0.630261 0.550134 0.467682 0.183 Uiso 1 1 calc R U . . .
H32B H 0.606686 0.638083 0.481990 0.183 Uiso 1 1 calc R U . . .
H32C H 0.679256 0.616899 0.429125 0.183 Uiso 1 1 calc R U . . .
C41 C 0.728(2) 0.1883(16) 0.1880(12) 0.142(5) Uani 1 1 d D U . . .
C42 C 0.6321(19) 0.217(2) 0.1717(17) 0.173(8) Uani 1 1 d D U . . .
H42A H 0.622188 0.213749 0.127044 0.259 Uiso 1 1 calc R U . . .
H42B H 0.584929 0.185052 0.192110 0.259 Uiso 1 1 calc R U . . .
H42C H 0.625723 0.270167 0.185062 0.259 Uiso 1 1 calc R U . . .
C43 C 0.805(2) 0.2419(17) 0.1633(15) 0.148(7) Uani 1 1 d D U . . .
H43A H 0.806670 0.237600 0.118423 0.223 Uiso 1 1 calc R U . . .
H43B H 0.790547 0.294988 0.174677 0.223 Uiso 1 1 calc R U . . .
H43C H 0.866306 0.227247 0.180993 0.223 Uiso 1 1 calc R U . . .
C44 C 0.747(3) 0.1076(14) 0.1686(16) 0.168(9) Uani 1 1 d D U . . .
H44A H 0.746045 0.104583 0.123624 0.252 Uiso 1 1 calc R U . . .
H44B H 0.809518 0.091779 0.184294 0.252 Uiso 1 1 calc R U . . .
H44C H 0.698914 0.073642 0.185131 0.252 Uiso 1 1 calc R U . . .
C45 C 0.9660(17) 0.1999(16) 0.3264(11) 0.148(6) Uani 1 1 d D U . . .
C46 C 1.066(2) 0.225(3) 0.309(3) 0.157(8) Uani 0.53(4) 1 d D U P E 1
H46A H 1.112299 0.194995 0.332488 0.236 Uiso 0.53(4) 1 calc R U P E 1
H46B H 1.074485 0.215378 0.264716 0.236 Uiso 0.53(4) 1 calc R U P E 1
H46C H 1.074009 0.279432 0.317405 0.236 Uiso 0.53(4) 1 calc R U P E 1
C47 C 0.954(3) 0.117(2) 0.301(3) 0.145(8) Uani 0.53(4) 1 d D U P E 1
H47A H 1.005756 0.085040 0.316521 0.217 Uiso 0.53(4) 1 calc R U P E 1
H47B H 0.893703 0.096092 0.315257 0.217 Uiso 0.53(4) 1 calc R U P E 1
H47C H 0.953816 0.118285 0.256307 0.217 Uiso 0.53(4) 1 calc R U P E 1
C48 C 0.967(4) 0.191(4) 0.3968(13) 0.157(8) Uani 0.53(4) 1 d D U P E 1
H48A H 1.026732 0.166628 0.410091 0.236 Uiso 0.53(4) 1 calc R U P E 1
H48B H 0.961419 0.241048 0.416138 0.236 Uiso 0.53(4) 1 calc R U P E 1
H48C H 0.914358 0.157992 0.408886 0.236 Uiso 0.53(4) 1 calc R U P E 1
C49 C 1.044(3) 0.207(4) 0.278(2) 0.148(9) Uani 0.47(4) 1 d D U P E 2
H49A H 1.102473 0.184140 0.294245 0.222 Uiso 0.47(4) 1 calc R U P E 2
H49B H 1.024140 0.179265 0.240539 0.222 Uiso 0.47(4) 1 calc R U P E 2
H49C H 1.054307 0.260891 0.268267 0.222 Uiso 0.47(4) 1 calc R U P E 2
C50 C 0.966(4) 0.114(2) 0.345(3) 0.149(8) Uani 0.47(4) 1 d D U P E 2
H50A H 1.027260 0.100965 0.363612 0.224 Uiso 0.47(4) 1 calc R U P E 2
H50B H 0.916382 0.105755 0.375548 0.224 Uiso 0.47(4) 1 calc R U P E 2
H50C H 0.953523 0.082512 0.309080 0.224 Uiso 0.47(4) 1 calc R U P E 2
C51 C 1.006(4) 0.242(4) 0.384(2) 0.163(9) Uani 0.47(4) 1 d D U P E 2
H51A H 1.061437 0.215017 0.399884 0.244 Uiso 0.47(4) 1 calc R U P E 2
H51B H 1.023296 0.294742 0.372702 0.244 Uiso 0.47(4) 1 calc R U P E 2
H51C H 0.957478 0.243857 0.415629 0.244 Uiso 0.47(4) 1 calc R U P E 2
C52 C 0.679(2) 0.1469(14) 0.3890(12) 0.111(4) Uani 1 1 d . U . . .
C53 C 0.704(2) 0.0710(16) 0.3643(14) 0.130(6) Uani 1 1 d . U . . .
H53A H 0.657329 0.033149 0.376694 0.194 Uiso 1 1 calc R U . . .
H53B H 0.705938 0.073623 0.319343 0.194 Uiso 1 1 calc R U . . .
H53C H 0.766635 0.055858 0.380388 0.194 Uiso 1 1 calc R U . . .
C54 C 0.687(2) 0.1473(16) 0.4604(12) 0.123(6) Uani 1 1 d . U . . .
H54A H 0.641450 0.111226 0.477248 0.184 Uiso 1 1 calc R U . . .
H54B H 0.751140 0.131844 0.473206 0.184 Uiso 1 1 calc R U . . .
H54C H 0.674378 0.199040 0.475747 0.184 Uiso 1 1 calc R U . . .
C55 C 0.587(2) 0.166(2) 0.3629(15) 0.138(6) Uani 1 1 d . U . . .
H55A H 0.540803 0.128156 0.376278 0.206 Uiso 1 1 calc R U . . .
H55B H 0.568572 0.217173 0.376789 0.206 Uiso 1 1 calc R U . . .
H55C H 0.590364 0.165492 0.317937 0.206 Uiso 1 1 calc R U . . .
C61 C 1.0429(12) 0.4132(11) 0.1264(8) 0.098(3) Uani 1 1 d D U . . .
C62 C 1.1321(15) 0.4579(15) 0.1026(13) 0.138(6) Uani 1 1 d D U . . .
H62A H 1.189141 0.427887 0.111742 0.206 Uiso 1 1 calc R U . . .
H62B H 1.125923 0.465717 0.058156 0.206 Uiso 1 1 calc R U . . .
H62C H 1.136665 0.507772 0.123275 0.206 Uiso 1 1 calc R U . . .
C63 C 1.036(2) 0.3398(14) 0.0886(12) 0.138(7) Uani 1 1 d D U . . .
H63A H 1.071171 0.298723 0.109780 0.207 Uiso 1 1 calc R U . . .
H63B H 0.969978 0.324799 0.083602 0.207 Uiso 1 1 calc R U . . .
H63C H 1.063458 0.348508 0.048104 0.207 Uiso 1 1 calc R U . . .
C64 C 1.068(2) 0.3924(19) 0.1932(9) 0.153(7) Uani 1 1 d D U . . .
H64A H 1.100334 0.342871 0.194352 0.230 Uiso 1 1 calc R U . . .
H64B H 1.108566 0.432082 0.211073 0.230 Uiso 1 1 calc R U . . .
H64C H 1.009539 0.388855 0.216813 0.230 Uiso 1 1 calc R U . . .
C65 C 0.7768(14) 0.4084(13) -0.0035(9) 0.095(3) Uani 1 1 d D U . . .
C66 C 0.724(2) 0.3311(18) 0.0128(14) 0.128(6) Uani 1 1 d . U . . .
H66A H 0.693145 0.336657 0.052575 0.193 Uiso 1 1 calc R U . . .
H66B H 0.676026 0.320012 -0.019073 0.193 Uiso 1 1 calc R U . . .
H66C H 0.769370 0.288896 0.015001 0.193 Uiso 1 1 calc R U . . .
C67 C 0.8196(19) 0.3950(17) -0.0625(11) 0.118(6) Uani 1 1 d . U . . .
H67A H 0.770040 0.388585 -0.094066 0.176 Uiso 1 1 calc R U . . .
H67B H 0.859362 0.438857 -0.073007 0.176 Uiso 1 1 calc R U . . .
H67C H 0.858232 0.348403 -0.060316 0.176 Uiso 1 1 calc R U . . .
C68 C 0.6962(17) 0.4665(17) -0.0022(13) 0.119(6) Uani 1 1 d . U . . .
H68A H 0.672817 0.470886 0.039734 0.179 Uiso 1 1 calc R U . . .
H68B H 0.719089 0.516646 -0.015909 0.179 Uiso 1 1 calc R U . . .
H68C H 0.644890 0.449354 -0.029719 0.179 Uiso 1 1 calc R U . . .
C69 C 0.9713(13) 0.6144(11) -0.0070(8) 0.109(4) Uani 1 1 d D U . . .
C70 C 1.0792(12) 0.6177(18) -0.0020(13) 0.150(7) Uani 1 1 d D U . . .
H70A H 1.101079 0.668332 -0.015121 0.225 Uiso 1 1 calc R U . . .
H70B H 1.099233 0.608594 0.040696 0.225 Uiso 1 1 calc R U . . .
H70C H 1.106293 0.578123 -0.028438 0.225 Uiso 1 1 calc R U . . .
C71 C 0.932(2) 0.6860(14) 0.0285(12) 0.138(6) Uani 1 1 d D U . . .
H71A H 0.964984 0.732392 0.015066 0.207 Uiso 1 1 calc R U . . .
H71B H 0.864346 0.691428 0.019650 0.207 Uiso 1 1 calc R U . . .
H71C H 0.942379 0.678887 0.072726 0.207 Uiso 1 1 calc R U . . .
C72 C 0.943(2) 0.6286(18) -0.0757(8) 0.135(6) Uani 1 1 d D U . . .
H72A H 0.972021 0.676187 -0.089974 0.202 Uiso 1 1 calc R U . . .
H72B H 0.964517 0.585535 -0.100789 0.202 Uiso 1 1 calc R U . . .
H72C H 0.874056 0.632905 -0.079574 0.202 Uiso 1 1 calc R U . . .
C81 C 0.8192(19) 0.8002(15) 0.3381(10) 0.119(4) Uani 1 1 d D U . . .
C82 C 0.745(2) 0.7339(17) 0.3462(14) 0.130(6) Uani 1 1 d D U . . .
H82A H 0.701079 0.747850 0.378349 0.196 Uiso 1 1 calc R U . . .
H82B H 0.710665 0.725937 0.307325 0.196 Uiso 1 1 calc R U . . .
H82C H 0.778295 0.686461 0.357777 0.196 Uiso 1 1 calc R U . . .
C83 C 0.874(2) 0.812(2) 0.3966(11) 0.138(7) Uani 1 1 d D U . . .
H83A H 0.831483 0.828580 0.428915 0.208 Uiso 1 1 calc R U . . .
H83B H 0.904625 0.763743 0.408744 0.208 Uiso 1 1 calc R U . . .
H83C H 0.922330 0.851420 0.390344 0.208 Uiso 1 1 calc R U . . .
C84 C 0.760(2) 0.8690(19) 0.3169(13) 0.141(7) Uani 1 1 d D U . . .
H84A H 0.717756 0.884578 0.350071 0.211 Uiso 1 1 calc R U . . .
H84B H 0.801177 0.911799 0.306556 0.211 Uiso 1 1 calc R U . . .
H84C H 0.721670 0.854549 0.280672 0.211 Uiso 1 1 calc R U . . .
C85 C 1.0663(14) 0.7051(13) 0.2275(10) 0.092(3) Uani 1 1 d . U . . .
C86 C 1.0425(18) 0.6225(14) 0.2402(14) 0.114(6) Uani 1 1 d . U . . .
H86A H 1.098058 0.596455 0.257649 0.170 Uiso 1 1 calc R U . . .
H86B H 0.990855 0.620111 0.269481 0.170 Uiso 1 1 calc R U . . .
H86C H 1.023095 0.597225 0.201809 0.170 Uiso 1 1 calc R U . . .
C87 C 1.1063(19) 0.7457(18) 0.2809(14) 0.129(7) Uani 1 1 d . U . . .
H87A H 1.162599 0.718575 0.295921 0.194 Uiso 1 1 calc R U . . .
H87B H 1.123395 0.798056 0.268914 0.194 Uiso 1 1 calc R U . . .
H87C H 1.059482 0.747713 0.313436 0.194 Uiso 1 1 calc R U . . .
C88 C 1.1416(17) 0.702(2) 0.1718(13) 0.125(6) Uani 1 1 d . U . . .
H88A H 1.200232 0.677777 0.186691 0.188 Uiso 1 1 calc R U . . .
H88B H 1.115044 0.671601 0.137717 0.188 Uiso 1 1 calc R U . . .
H88C H 1.154932 0.753995 0.157669 0.188 Uiso 1 1 calc R U . . .
C89 C 0.8605(17) 0.8754(13) 0.1441(12) 0.100(4) Uani 1 1 d . U . . .
C90 C 0.926(2) 0.9222(14) 0.1911(13) 0.122(6) Uani 1 1 d . U . . .
H90A H 0.889025 0.938416 0.226396 0.182 Uiso 1 1 calc R U . . .
H90B H 0.978354 0.889488 0.205390 0.182 Uiso 1 1 calc R U . . .
H90C H 0.951565 0.967578 0.170534 0.182 Uiso 1 1 calc R U . . .
C91 C 0.917(2) 0.8548(18) 0.0964(14) 0.132(6) Uani 1 1 d . U . . .
H91A H 0.939293 0.901073 0.075543 0.198 Uiso 1 1 calc R U . . .
H91B H 0.971175 0.825578 0.112271 0.198 Uiso 1 1 calc R U . . .
H91C H 0.880844 0.823094 0.067177 0.198 Uiso 1 1 calc R U . . .
C92 C 0.7742(19) 0.9129(17) 0.1183(15) 0.130(7) Uani 1 1 d . U . . .
H92A H 0.732975 0.928039 0.151861 0.195 Uiso 1 1 calc R U . . .
H92B H 0.792114 0.958574 0.094883 0.195 Uiso 1 1 calc R U . . .
H92C H 0.740660 0.876931 0.091061 0.195 Uiso 1 1 calc R U . . .
C101 C 0.4205(12) 0.5569(11) 0.0581(9) 0.090(3) Uani 1 1 d D U . . .
C102 C 0.432(2) 0.4830(13) 0.1001(14) 0.132(6) Uani 1 1 d D U . . .
H10D H 0.392144 0.441735 0.083924 0.197 Uiso 1 1 calc R U . . .
H10E H 0.498379 0.466406 0.100228 0.197 Uiso 1 1 calc R U . . .
H10F H 0.413911 0.495364 0.142161 0.197 Uiso 1 1 calc R U . . .
C103 C 0.3315(15) 0.6097(19) 0.0498(15) 0.134(6) Uani 1 1 d D U . . .
H10G H 0.281667 0.581540 0.027596 0.201 Uiso 1 1 calc R U . . .
H10H H 0.308713 0.625118 0.090193 0.201 Uiso 1 1 calc R U . . .
H10I H 0.348434 0.655545 0.026280 0.201 Uiso 1 1 calc R U . . .
C104 C 0.417(2) 0.5131(17) -0.0014(13) 0.129(6) Uani 1 1 d . U . . .
H10J H 0.357165 0.485482 -0.005069 0.194 Uiso 1 1 calc R U . . .
H10K H 0.422943 0.548897 -0.035816 0.194 Uiso 1 1 calc R U . . .
H10L H 0.469436 0.476257 -0.002003 0.194 Uiso 1 1 calc R U . . .
C105 C 0.4961(12) 0.7821(9) 0.1620(8) 0.078(3) Uani 1 1 d D U . . .
C106 C 0.3912(15) 0.7846(15) 0.1859(13) 0.106(5) Uani 1 1 d . U . . .
H10M H 0.347767 0.794186 0.151231 0.159 Uiso 1 1 calc R U . . .
H10N H 0.375785 0.735365 0.204997 0.159 Uiso 1 1 calc R U . . .
H10O H 0.385282 0.825820 0.216228 0.159 Uiso 1 1 calc R U . . .
C107 C 0.5579(15) 0.7681(15) 0.2134(10) 0.099(5) Uani 1 1 d . U . . .
H10P H 0.545191 0.717063 0.230177 0.149 Uiso 1 1 calc R U . . .
H10Q H 0.623455 0.770739 0.200091 0.149 Uiso 1 1 calc R U . . .
H10R H 0.547287 0.806992 0.245059 0.149 Uiso 1 1 calc R U . . .
C108 C 0.5034(17) 0.8548(11) 0.1304(12) 0.101(4) Uani 1 1 d . U . . .
H10S H 0.457220 0.856567 0.096425 0.152 Uiso 1 1 calc R U . . .
H10T H 0.490934 0.896735 0.159189 0.152 Uiso 1 1 calc R U . . .
H10U H 0.567102 0.860482 0.114220 0.152 Uiso 1 1 calc R U . . .
C109 C 0.6188(17) 0.7283(13) -0.0204(8) 0.097(3) Uani 1 1 d D U . . .
C110 C 0.633(3) 0.6632(17) -0.0743(10) 0.128(6) Uani 1 1 d D U . . .
H11D H 0.622286 0.686638 -0.114760 0.192 Uiso 1 1 calc R U . . .
H11E H 0.697531 0.642932 -0.071703 0.192 Uiso 1 1 calc R U . . .
H11F H 0.588045 0.621295 -0.068549 0.192 Uiso 1 1 calc R U . . .
C111 C 0.5253(18) 0.7649(15) -0.0318(11) 0.108(5) Uani 1 1 d . U . . .
H11G H 0.517429 0.776144 -0.075721 0.162 Uiso 1 1 calc R U . . .
H11H H 0.475264 0.729862 -0.018944 0.162 Uiso 1 1 calc R U . . .
H11I H 0.521542 0.812664 -0.008257 0.162 Uiso 1 1 calc R U . . .
C112 C 0.689(2) 0.7971(16) -0.0327(12) 0.114(5) Uani 1 1 d . U . . .
H11J H 0.684743 0.811455 -0.076242 0.172 Uiso 1 1 calc R U . . .
H11K H 0.670995 0.841156 -0.007399 0.172 Uiso 1 1 calc R U . . .
H11L H 0.753189 0.781355 -0.022176 0.172 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.43589(3) . ?
U1 Cl1 2.819(4) . ?
U1 O1 2.063(10) . ?
U1 O21 2.094(10) . ?
U1 O41 2.084(11) . ?
U1 N1 2.264(15) . ?
U1 N2 2.169(14) . ?
U2 Cl1 2.822(4) . ?
U2 O61 2.037(9) . ?
U2 O81 2.094(9) . ?
U2 O101 2.059(9) . ?
U2 N1 2.218(14) . ?
U2 N2 2.198(14) . ?
Si1 O1 1.586(10) . ?
Si1 O2 1.615(17) . ?
Si1 O3 1.567(17) . ?
Si1 O4 1.667(17) . ?
Si1 O5 1.627(18) . ?
Si1 O6 1.602(17) . ?
Si1 O7 1.586(19) . ?
Si2 O21 1.605(11) . ?
Si2 O22 1.607(14) . ?
Si2 O23 1.582(14) . ?
Si2 O24 1.624(16) . ?
Si2 O25 1.54(2) . ?
Si2 O26 1.60(2) . ?
Si2 O27 1.56(2) . ?
Si3 O41 1.592(12) . ?
Si3 O42 1.542(18) . ?
Si3 O43 1.589(19) . ?
Si3 O44 1.598(16) . ?
Si4 O61 1.626(9) . ?
Si4 O62 1.615(18) . ?
Si4 O63 1.555(18) . ?
Si4 O64 1.503(17) . ?
Si4 O65 1.576(14) . ?
Si4 O66 1.654(15) . ?
Si4 O67 1.544(15) . ?
Si5 O81 1.600(10) . ?
Si5 O82 1.545(14) . ?
Si5 O83 1.618(14) . ?
Si5 O84 1.634(13) . ?
Si6 O101 1.640(9) . ?
Si6 O102 1.577(12) . ?
Si6 O103 1.610(11) . ?
Si6 O104 1.598(12) . ?
Si6 O105 1.474(18) . ?
Si6 O106 1.62(2) . ?
Si6 O107 1.568(18) . ?
O2 C1 1.42(2) . ?
O3 C5 1.43(2) . ?
O4 C9 1.38(2) . ?
O5 C1 1.39(2) . ?
O6 C5 1.38(2) . ?
O7 C9 1.41(2) . ?
O22 C21 1.50(2) . ?
O23 C25 1.47(2) . ?
O24 C29 1.53(2) . ?
O25 C21 1.53(2) . ?
O26 C25 1.485(18) . ?
O27 C29 1.47(2) . ?
O42 C41 1.38(3) . ?
O43 C45 1.38(3) . ?
O44 C52 1.42(3) . ?
O62 C61 1.47(2) . ?
O63 C65 1.50(2) . ?
O64 C69 1.50(2) . ?
O65 C61 1.45(2) . ?
O66 C65 1.489(19) . ?
O67 C69 1.47(2) . ?
O82 C81 1.43(3) . ?
O83 C85 1.45(2) . ?
O84 C89 1.44(2) . ?
O102 C101 1.488(17) . ?
O103 C105 1.453(17) . ?
O104 C109 1.441(18) . ?
O105 C101 1.462(17) . ?
O106 C105 1.46(2) . ?
O107 C109 1.499(18) . ?
C1 C2 1.61(3) . ?
C1 C3 1.59(3) . ?
C1 C4 1.43(3) . ?
C5 C6 1.57(2) . ?
C5 C7 1.53(2) . ?
C5 C8 1.60(2) . ?
C9 C10 1.33(3) . ?
C9 C11 1.75(3) . ?
C9 C12 1.49(4) . ?
C21 C22 1.57(2) . ?
C21 C23 1.56(2) . ?
C21 C24 1.61(2) . ?
C25 C26 1.52(4) . ?
C25 C27 1.59(3) . ?
C25 C28 1.63(3) . ?
C29 C30 1.60(4) . ?
C29 C31 1.46(4) . ?
C29 C32 1.44(4) . ?
C41 C42 1.49(2) . ?
C41 C43 1.54(2) . ?
C41 C44 1.49(2) . ?
C45 C46 1.534(17) . ?
C45 C47 1.549(18) . ?
C45 C48 1.539(18) . ?
C45 C49 1.545(18) . ?
C45 C50 1.544(18) . ?
C45 C51 1.551(17) . ?
C52 C53 1.47(4) . ?
C52 C54 1.56(4) . ?
C52 C55 1.45(4) . ?
C61 C62 1.58(2) . ?
C61 C63 1.52(2) . ?
C61 C64 1.53(2) . ?
C65 C66 1.58(4) . ?
C65 C67 1.45(3) . ?
C65 C68 1.53(3) . ?
C69 C70 1.534(15) . ?
C69 C71 1.575(16) . ?
C69 C72 1.562(15) . ?
C81 C82 1.57(2) . ?
C81 C83 1.49(2) . ?
C81 C84 1.53(2) . ?
C85 C86 1.50(3) . ?
C85 C87 1.47(3) . ?
C85 C88 1.63(3) . ?
C89 C90 1.60(3) . ?
C89 C91 1.37(4) . ?
C89 C92 1.49(3) . ?
C101 C102 1.59(2) . ?
C101 C103 1.57(3) . ?
C101 C104 1.50(3) . ?
C105 C106 1.58(3) . ?
C105 C107 1.43(3) . ?
C105 C108 1.45(3) . ?
C109 C110 1.65(3) . ?
C109 C111 1.49(3) . ?
C109 C112 1.58(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 U1 U2 52.52(8) . . ?
O1 U1 U2 119.9(3) . . ?
O1 U1 Cl1 90.4(3) . . ?
O1 U1 O21 97.1(4) . . ?
O1 U1 O41 95.4(5) . . ?
O1 U1 N1 90.5(5) . . ?
O1 U1 N2 158.2(5) . . ?
O21 U1 U2 115.6(3) . . ?
O21 U1 Cl1 168.1(3) . . ?
O21 U1 N1 97.0(5) . . ?
O21 U1 N2 96.0(5) . . ?
O41 U1 U2 124.7(3) . . ?
O41 U1 Cl1 89.7(3) . . ?
O41 U1 O21 98.8(4) . . ?
O41 U1 N1 162.2(4) . . ?
O41 U1 N2 99.7(5) . . ?
N1 U1 U2 39.5(4) . . ?
N1 U1 Cl1 73.5(4) . . ?
N2 U1 U2 38.4(4) . . ?
N2 U1 Cl1 74.2(4) . . ?
N2 U1 N1 70.7(6) . . ?
Cl1 U2 U1 52.44(8) . . ?
O61 U2 U1 120.7(3) . . ?
O61 U2 Cl1 92.1(3) . . ?
O61 U2 O81 97.8(4) . . ?
O61 U2 O101 95.0(4) . . ?
O61 U2 N1 161.1(5) . . ?
O61 U2 N2 93.0(5) . . ?
O81 U2 U1 115.1(3) . . ?
O81 U2 Cl1 167.2(3) . . ?
O81 U2 N1 94.4(5) . . ?
O81 U2 N2 97.7(5) . . ?
O101 U2 U1 125.0(3) . . ?
O101 U2 Cl1 89.4(3) . . ?
O101 U2 O81 97.7(4) . . ?
O101 U2 N1 97.7(5) . . ?
O101 U2 N2 161.6(5) . . ?
N1 U2 U1 40.4(4) . . ?
N1 U2 Cl1 74.1(4) . . ?
N2 U2 U1 37.8(4) . . ?
N2 U2 Cl1 73.7(4) . . ?
N2 U2 N1 71.0(6) . . ?
U1 Cl1 U2 75.03(10) . . ?
O1 Si1 O2 110.8(10) . . ?
O1 Si1 O4 94.2(9) . . ?
O1 Si1 O5 104.1(12) . . ?
O1 Si1 O6 90.4(12) . . ?
O1 Si1 O7 125.7(13) . . ?
O2 Si1 O4 101.9(11) . . ?
O3 Si1 O1 120.4(12) . . ?
O3 Si1 O2 110.5(11) . . ?
O3 Si1 O4 116.7(17) . . ?
O6 Si1 O5 107.3(13) . . ?
O7 Si1 O5 108.2(11) . . ?
O7 Si1 O6 119(2) . . ?
O21 Si2 O22 113.2(9) . . ?
O21 Si2 O24 112.9(9) . . ?
O22 Si2 O24 105.1(9) . . ?
O23 Si2 O21 109.9(9) . . ?
O23 Si2 O22 106.1(10) . . ?
O23 Si2 O24 109.3(11) . . ?
O25 Si2 O21 118.3(19) . . ?
O25 Si2 O26 135(2) . . ?
O25 Si2 O27 92.1(17) . . ?
O26 Si2 O21 103.6(13) . . ?
O27 Si2 O21 111.9(18) . . ?
O27 Si2 O26 87.5(16) . . ?
O41 Si3 O44 111.2(8) . . ?
O42 Si3 O41 110.3(10) . . ?
O42 Si3 O43 108.4(13) . . ?
O42 Si3 O44 112.2(11) . . ?
O43 Si3 O41 106.4(10) . . ?
O43 Si3 O44 108.1(10) . . ?
O61 Si4 O66 102.4(8) . . ?
O62 Si4 O61 94.6(10) . . ?
O63 Si4 O61 124.4(11) . . ?
O63 Si4 O62 109(2) . . ?
O64 Si4 O61 113.4(14) . . ?
O64 Si4 O62 103.5(15) . . ?
O64 Si4 O63 108.9(16) . . ?
O65 Si4 O61 113.9(9) . . ?
O65 Si4 O66 110.3(9) . . ?
O67 Si4 O61 117.7(9) . . ?
O67 Si4 O65 103.2(12) . . ?
O67 Si4 O66 109.4(9) . . ?
O81 Si5 O83 111.9(6) . . ?
O81 Si5 O84 106.1(6) . . ?
O82 Si5 O81 114.3(8) . . ?
O82 Si5 O83 104.9(9) . . ?
O82 Si5 O84 111.8(9) . . ?
O83 Si5 O84 107.8(8) . . ?
O102 Si6 O101 113.0(7) . . ?
O102 Si6 O103 106.5(7) . . ?
O102 Si6 O104 108.4(7) . . ?
O103 Si6 O101 111.8(6) . . ?
O104 Si6 O101 105.4(6) . . ?
O104 Si6 O103 111.7(8) . . ?
O105 Si6 O101 99.0(14) . . ?
O105 Si6 O106 116.8(16) . . ?
O105 Si6 O107 124.7(18) . . ?
O106 Si6 O101 110.7(18) . . ?
O107 Si6 O101 100.9(12) . . ?
O107 Si6 O106 103.2(15) . . ?
Si1 O1 U1 164.6(8) . . ?
C1 O2 Si1 132.4(16) . . ?
C5 O3 Si1 141.4(18) . . ?
C9 O4 Si1 133.7(17) . . ?
C1 O5 Si1 134.4(17) . . ?
C5 O6 Si1 142(2) . . ?
C9 O7 Si1 139(2) . . ?
Si2 O21 U1 167.0(8) . . ?
C21 O22 Si2 126.1(15) . . ?
C25 O23 Si2 134.2(16) . . ?
C29 O24 Si2 131.4(15) . . ?
C21 O25 Si2 129(2) . . ?
C25 O26 Si2 131(2) . . ?
C29 O27 Si2 142(3) . . ?
Si3 O41 U1 176.3(7) . . ?
C41 O42 Si3 145(2) . . ?
C45 O43 Si3 142.0(19) . . ?
C52 O44 Si3 134.4(17) . . ?
Si4 O61 U2 163.4(6) . . ?
C61 O62 Si4 132.8(19) . . ?
C65 O63 Si4 134(2) . . ?
C69 O64 Si4 141(2) . . ?
C61 O65 Si4 137.7(16) . . ?
C65 O66 Si4 126.3(14) . . ?
C69 O67 Si4 139.0(15) . . ?
Si5 O81 U2 172.9(6) . . ?
C81 O82 Si5 138.3(16) . . ?
C85 O83 Si5 134.6(14) . . ?
C89 O84 Si5 131.0(13) . . ?
Si6 O101 U2 171.1(6) . . ?
C101 O102 Si6 133.8(12) . . ?
C105 O103 Si6 133.3(11) . . ?
C109 O104 Si6 129.8(13) . . ?
C101 O105 Si6 148(3) . . ?
C105 O106 Si6 132(2) . . ?
C109 O107 Si6 128(2) . . ?
U2 N1 U1 100.1(6) . . ?
U1 N2 U2 103.8(7) . . ?
O2 C1 C2 93.3(18) . . ?
O2 C1 C3 150(2) . . ?
O2 C1 C4 106(2) . . ?
O5 C1 C2 136(2) . . ?
O5 C1 C3 105.8(18) . . ?
O5 C1 C4 111(2) . . ?
C3 C1 C2 100(2) . . ?
C4 C1 C2 100(2) . . ?
C4 C1 C3 98.8(19) . . ?
O3 C5 C6 102(2) . . ?
O3 C5 C7 85.9(18) . . ?
O3 C5 C8 148(2) . . ?
O6 C5 C6 113(3) . . ?
O6 C5 C7 118(2) . . ?
O6 C5 C8 110.4(17) . . ?
C6 C5 C8 104.3(17) . . ?
C7 C5 C6 104.0(17) . . ?
C7 C5 C8 105.2(16) . . ?
O4 C9 C11 102.0(17) . . ?
O4 C9 C12 108(2) . . ?
O7 C9 C11 138(2) . . ?
O7 C9 C12 107(2) . . ?
C10 C9 O4 137(2) . . ?
C10 C9 O7 98(2) . . ?
C10 C9 C11 97(2) . . ?
C10 C9 C12 103(2) . . ?
C12 C9 C11 108(2) . . ?
O22 C21 C22 97.3(16) . . ?
O22 C21 C23 94.6(18) . . ?
O22 C21 C24 149(2) . . ?
O25 C21 C22 125(3) . . ?
O25 C21 C23 119(2) . . ?
O25 C21 C24 100.0(16) . . ?
C22 C21 C24 102.0(16) . . ?
C23 C21 C22 103.1(18) . . ?
C23 C21 C24 104.5(16) . . ?
O23 C25 C26 118(2) . . ?
O23 C25 C27 104.6(18) . . ?
O23 C25 C28 102.1(17) . . ?
O26 C25 C26 107(2) . . ?
O26 C25 C27 113(2) . . ?
O26 C25 C28 105(2) . . ?
C26 C25 C27 114(2) . . ?
C26 C25 C28 112(2) . . ?
C27 C25 C28 105(2) . . ?
O24 C29 C30 110(2) . . ?
O27 C29 C30 82(2) . . ?
C31 C29 O24 96(2) . . ?
C31 C29 O27 130(3) . . ?
C31 C29 C30 111(2) . . ?
C32 C29 O24 110.1(19) . . ?
C32 C29 O27 98(3) . . ?
C32 C29 C30 108(2) . . ?
C32 C29 C31 121(3) . . ?
O42 C41 C42 101(3) . . ?
O42 C41 C43 107(2) . . ?
O42 C41 C44 113(2) . . ?
C42 C41 C43 111(2) . . ?
C42 C41 C44 115(2) . . ?
C44 C41 C43 110(2) . . ?
O43 C45 C46 121(3) . . ?
O43 C45 C47 99(3) . . ?
O43 C45 C48 117(3) . . ?
O43 C45 C49 105(3) . . ?
O43 C45 C50 121(3) . . ?
O43 C45 C51 115(2) . . ?
C46 C45 C47 105.8(19) . . ?
C46 C45 C48 106.6(19) . . ?
C48 C45 C47 104.6(19) . . ?
C49 C45 C51 105.2(19) . . ?
C50 C45 C49 105.2(19) . . ?
C50 C45 C51 104.3(19) . . ?
O44 C52 C53 108(2) . . ?
O44 C52 C54 104(2) . . ?
O44 C52 C55 111(2) . . ?
C53 C52 C54 111(2) . . ?
C55 C52 C53 106(3) . . ?
C55 C52 C54 116(3) . . ?
O62 C61 C62 113(2) . . ?
O62 C61 C63 114(2) . . ?
O62 C61 C64 109.1(17) . . ?
O65 C61 C62 81.7(15) . . ?
O65 C61 C63 116.7(17) . . ?
O65 C61 C64 130.0(18) . . ?
C63 C61 C62 106.2(16) . . ?
C63 C61 C64 108.9(17) . . ?
C64 C61 C62 104.9(16) . . ?
O63 C65 C66 128(3) . . ?
O63 C65 C68 115(2) . . ?
O66 C65 C66 102.5(18) . . ?
O66 C65 C68 110.0(17) . . ?
C67 C65 O63 90.0(19) . . ?
C67 C65 O66 117.9(19) . . ?
C67 C65 C66 106(2) . . ?
C67 C65 C68 117(2) . . ?
C68 C65 C66 102(2) . . ?
O64 C69 C70 92.1(14) . . ?
O64 C69 C71 101.0(15) . . ?
O64 C69 C72 141(2) . . ?
O67 C69 C70 117.6(18) . . ?
O67 C69 C71 112.6(17) . . ?
O67 C69 C72 106.1(17) . . ?
C70 C69 C71 107.2(14) . . ?
C70 C69 C72 107.6(15) . . ?
C72 C69 C71 104.9(14) . . ?
O82 C81 C82 106.4(19) . . ?
O82 C81 C83 110(2) . . ?
O82 C81 C84 111(2) . . ?
C83 C81 C82 110(2) . . ?
C83 C81 C84 115(2) . . ?
C84 C81 C82 104(2) . . ?
O83 C85 C86 107.4(16) . . ?
O83 C85 C87 113.5(19) . . ?
O83 C85 C88 105.9(17) . . ?
C86 C85 C88 105(2) . . ?
C87 C85 C86 114(2) . . ?
C87 C85 C88 111(2) . . ?
O84 C89 C90 105.5(19) . . ?
O84 C89 C92 102.5(19) . . ?
C91 C89 O84 116(2) . . ?
C91 C89 C90 106(2) . . ?
C91 C89 C92 108(3) . . ?
C92 C89 C90 119(2) . . ?
O102 C101 C102 116.6(16) . . ?
O102 C101 C103 109.1(17) . . ?
O102 C101 C104 99.2(16) . . ?
O105 C101 C102 98.4(16) . . ?
O105 C101 C103 101.6(18) . . ?
O105 C101 C104 138(2) . . ?
C103 C101 C102 128(2) . . ?
C104 C101 C102 95(2) . . ?
C104 C101 C103 100.7(19) . . ?
O103 C105 C106 98.9(14) . . ?
O106 C105 C106 136(2) . . ?
C107 C105 O103 111.6(15) . . ?
C107 C105 O106 106(2) . . ?
C107 C105 C106 108.3(18) . . ?
C107 C105 C108 118.3(19) . . ?
C108 C105 O103 115.1(17) . . ?
C108 C105 O106 85.6(17) . . ?
C108 C105 C106 102.0(17) . . ?
O104 C109 C110 123.1(17) . . ?
O104 C109 C111 109.2(19) . . ?
O104 C109 C112 105.0(17) . . ?
O107 C109 C110 94.7(18) . . ?
O107 C109 C112 124(2) . . ?
C111 C109 O107 119(2) . . ?
C111 C109 C110 107(2) . . ?
C111 C109 C112 101.9(19) . . ?
C112 C109 C110 108.5(19) . . ?

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
Si1 O2 C1 C2 168(2) . . . . ?
Si1 O2 C1 C3 52(6) . . . . ?
Si1 O2 C1 C4 -91(3) . . . . ?
Si1 O3 C5 C6 112(4) . . . . ?
Si1 O3 C5 C7 -144(4) . . . . ?
Si1 O3 C5 C8 -32(7) . . . . ?
Si1 O4 C9 C10 -17(6) . . . . ?
Si1 O4 C9 C11 -130(3) . . . . ?
Si1 O4 C9 C12 116(3) . . . . ?
Si1 O5 C1 C2 -52(5) . . . . ?
Si1 O5 C1 C3 -175(3) . . . . ?
Si1 O5 C1 C4 79(4) . . . . ?
Si1 O6 C5 C6 -82(5) . . . . ?
Si1 O6 C5 C7 40(6) . . . . ?
Si1 O6 C5 C8 161(4) . . . . ?
Si1 O7 C9 C10 132(4) . . . . ?
Si1 O7 C9 C11 24(7) . . . . ?
Si1 O7 C9 C12 -121(4) . . . . ?
Si2 O22 C21 C22 156.1(19) . . . . ?
Si2 O22 C21 C23 -100(2) . . . . ?
Si2 O22 C21 C24 28(5) . . . . ?
Si2 O23 C25 C26 -70(3) . . . . ?
Si2 O23 C25 C27 58(3) . . . . ?
Si2 O23 C25 C28 167(2) . . . . ?
Si2 O24 C29 C30 74(3) . . . . ?
Si2 O24 C29 C31 -171(2) . . . . ?
Si2 O24 C29 C32 -45(3) . . . . ?
Si2 O25 C21 C22 -93(5) . . . . ?
Si2 O25 C21 C23 42(5) . . . . ?
Si2 O25 C21 C24 154(4) . . . . ?
Si2 O26 C25 C26 -95(5) . . . . ?
Si2 O26 C25 C27 31(5) . . . . ?
Si2 O26 C25 C28 145(4) . . . . ?
Si2 O27 C29 C30 -179(6) . . . . ?
Si2 O27 C29 C31 -68(7) . . . . ?
Si2 O27 C29 C32 74(6) . . . . ?
Si3 O42 C41 C42 -117(4) . . . . ?
Si3 O42 C41 C43 0(5) . . . . ?
Si3 O42 C41 C44 121(3) . . . . ?
Si3 O43 C45 C46 -168(3) . . . . ?
Si3 O43 C45 C47 77(4) . . . . ?
Si3 O43 C45 C48 -34(5) . . . . ?
Si3 O43 C45 C49 164(4) . . . . ?
Si3 O43 C45 C50 46(5) . . . . ?
Si3 O43 C45 C51 -81(4) . . . . ?
Si3 O44 C52 C53 70(3) . . . . ?
Si3 O44 C52 C54 -172.5(19) . . . . ?
Si3 O44 C52 C55 -47(4) . . . . ?
Si4 O62 C61 C62 63(4) . . . . ?
Si4 O62 C61 C63 -59(5) . . . . ?
Si4 O62 C61 C64 179(3) . . . . ?
Si4 O63 C65 C66 -103(4) . . . . ?
Si4 O63 C65 C67 147(4) . . . . ?
Si4 O63 C65 C68 27(5) . . . . ?
Si4 O64 C69 C70 -170(4) . . . . ?
Si4 O64 C69 C71 82(4) . . . . ?
Si4 O64 C69 C72 -49(5) . . . . ?
Si4 O65 C61 C62 148(3) . . . . ?
Si4 O65 C61 C63 44(3) . . . . ?
Si4 O65 C61 C64 -110(3) . . . . ?
Si4 O66 C65 C66 -165.0(18) . . . . ?
Si4 O66 C65 C67 80(3) . . . . ?
Si4 O66 C65 C68 -58(3) . . . . ?
Si4 O67 C69 C70 78(3) . . . . ?
Si4 O67 C69 C71 -47(3) . . . . ?
Si4 O67 C69 C72 -161(2) . . . . ?
Si5 O82 C81 C82 56(3) . . . . ?
Si5 O82 C81 C83 175(2) . . . . ?
Si5 O82 C81 C84 -57(3) . . . . ?
Si5 O83 C85 C86 54(3) . . . . ?
Si5 O83 C85 C87 -73(3) . . . . ?
Si5 O83 C85 C88 165.6(17) . . . . ?
Si5 O84 C89 C90 -51(3) . . . . ?
Si5 O84 C89 C91 66(3) . . . . ?
Si5 O84 C89 C92 -176.6(19) . . . . ?
Si6 O102 C101 C102 -77(3) . . . . ?
Si6 O102 C101 C103 78(2) . . . . ?
Si6 O102 C101 C104 -176.8(19) . . . . ?
Si6 O103 C105 C106 -167.7(16) . . . . ?
Si6 O103 C105 C107 -54(3) . . . . ?
Si6 O103 C105 C108 84(2) . . . . ?
Si6 O104 C109 C110 -71(3) . . . . ?
Si6 O104 C109 C111 56(3) . . . . ?
Si6 O104 C109 C112 164.7(17) . . . . ?
Si6 O105 C101 C102 132(5) . . . . ?
Si6 O105 C101 C103 -96(5) . . . . ?
Si6 O105 C101 C104 25(7) . . . . ?
Si6 O106 C105 C106 -69(6) . . . . ?
Si6 O106 C105 C107 70(5) . . . . ?
Si6 O106 C105 C108 -172(5) . . . . ?
Si6 O107 C109 C110 -131(4) . . . . ?
Si6 O107 C109 C111 -18(5) . . . . ?
Si6 O107 C109 C112 113(4) . . . . ?
O1 Si1 O2 C1 -101(3) . . . . ?
O1 Si1 O3 C5 -37(5) . . . . ?
O1 Si1 O4 C9 -169(3) . . . . ?
O1 Si1 O5 C1 119(3) . . . . ?
O1 Si1 O6 C5 150(5) . . . . ?
O1 Si1 O7 C9 61(5) . . . . ?
O2 Si1 O1 U1 -96(3) . . . . ?
O2 Si1 O3 C5 -169(4) . . . . ?
O2 Si1 O4 C9 -57(3) . . . . ?
O3 Si1 O1 U1 133(3) . . . . ?
O3 Si1 O2 C1 35(3) . . . . ?
O3 Si1 O4 C9 63(4) . . . . ?
O4 Si1 O1 U1 9(3) . . . . ?
O4 Si1 O2 C1 160(3) . . . . ?
O4 Si1 O3 C5 76(5) . . . . ?
O5 Si1 O1 U1 -139(3) . . . . ?
O5 Si1 O6 C5 45(5) . . . . ?
O5 Si1 O7 C9 -176(4) . . . . ?
O6 Si1 O1 U1 113(3) . . . . ?
O6 Si1 O5 C1 -146(3) . . . . ?
O6 Si1 O7 C9 -53(5) . . . . ?
O7 Si1 O1 U1 -14(3) . . . . ?
O7 Si1 O5 C1 -16(4) . . . . ?
O7 Si1 O6 C5 -78(5) . . . . ?
O21 Si2 O22 C21 82(2) . . . . ?
O21 Si2 O23 C25 139(3) . . . . ?
O21 Si2 O24 C29 66(2) . . . . ?
O21 Si2 O25 C21 -70(5) . . . . ?
O21 Si2 O26 C25 161(4) . . . . ?
O21 Si2 O27 C29 -60(6) . . . . ?
O22 Si2 O21 U1 70(3) . . . . ?
O22 Si2 O23 C25 16(3) . . . . ?
O22 Si2 O24 C29 -170(2) . . . . ?
O23 Si2 O21 U1 -48(3) . . . . ?
O23 Si2 O22 C21 -157.4(18) . . . . ?
O23 Si2 O24 C29 -57(2) . . . . ?
O24 Si2 O21 U1 -171(3) . . . . ?
O24 Si2 O22 C21 -42(2) . . . . ?
O24 Si2 O23 C25 -97(3) . . . . ?
O25 Si2 O21 U1 122(3) . . . . ?
O25 Si2 O26 C25 3(6) . . . . ?
O25 Si2 O27 C29 62(6) . . . . ?
O26 Si2 O21 U1 -40(4) . . . . ?
O26 Si2 O25 C21 85(5) . . . . ?
O26 Si2 O27 C29 -163(6) . . . . ?
O27 Si2 O21 U1 -133(3) . . . . ?
O27 Si2 O25 C21 174(4) . . . . ?
O27 Si2 O26 C25 -87(4) . . . . ?
O41 Si3 O42 C41 68(4) . . . . ?
O41 Si3 O43 C45 129(3) . . . . ?
O41 Si3 O44 C52 111(2) . . . . ?
O42 Si3 O43 C45 -112(3) . . . . ?
O42 Si3 O44 C52 -13(3) . . . . ?
O43 Si3 O42 C41 -48(4) . . . . ?
O43 Si3 O44 C52 -132(2) . . . . ?
O44 Si3 O42 C41 -167(3) . . . . ?
O44 Si3 O43 C45 10(4) . . . . ?
O61 Si4 O62 C61 -176(4) . . . . ?
O61 Si4 O63 C65 11(5) . . . . ?
O61 Si4 O64 C69 -74(4) . . . . ?
O61 Si4 O65 C61 103(2) . . . . ?
O61 Si4 O66 C65 91.7(19) . . . . ?
O61 Si4 O67 C69 61(3) . . . . ?
O62 Si4 O61 U2 -20(3) . . . . ?
O62 Si4 O63 C65 121(4) . . . . ?
O62 Si4 O64 C69 -176(4) . . . . ?
O63 Si4 O61 U2 97(3) . . . . ?
O63 Si4 O62 C61 56(5) . . . . ?
O63 Si4 O64 C69 69(4) . . . . ?
O64 Si4 O61 U2 -127(2) . . . . ?
O64 Si4 O62 C61 -60(4) . . . . ?
O64 Si4 O63 C65 -127(4) . . . . ?
O65 Si4 O61 U2 -44(2) . . . . ?
O65 Si4 O66 C65 -146.7(19) . . . . ?
O65 Si4 O67 C69 -65(3) . . . . ?
O66 Si4 O61 U2 75(2) . . . . ?
O66 Si4 O65 C61 -11(3) . . . . ?
O66 Si4 O67 C69 178(2) . . . . ?
O67 Si4 O61 U2 -165(2) . . . . ?
O67 Si4 O65 C61 -128(3) . . . . ?
O67 Si4 O66 C65 -34(2) . . . . ?
O81 Si5 O82 C81 -63(3) . . . . ?
O81 Si5 O83 C85 -75.6(18) . . . . ?
O81 Si5 O84 C89 -143.7(19) . . . . ?
O82 Si5 O83 C85 48.9(19) . . . . ?
O82 Si5 O84 C89 91(2) . . . . ?
O83 Si5 O82 C81 174(2) . . . . ?
O83 Si5 O84 C89 -24(2) . . . . ?
O84 Si5 O82 C81 58(3) . . . . ?
O84 Si5 O83 C85 168.1(17) . . . . ?
O101 Si6 O102 C101 81.5(18) . . . . ?
O101 Si6 O103 C105 60.7(19) . . . . ?
O101 Si6 O104 C109 145.5(18) . . . . ?
O101 Si6 O105 C101 -126(5) . . . . ?
O101 Si6 O106 C105 -65(5) . . . . ?
O101 Si6 O107 C109 -158(3) . . . . ?
O102 Si6 O103 C105 -175.4(17) . . . . ?
O102 Si6 O104 C109 24(2) . . . . ?
O103 Si6 O102 C101 -41.6(19) . . . . ?
O103 Si6 O104 C109 -92.8(19) . . . . ?
O104 Si6 O102 C101 -162.0(17) . . . . ?
O104 Si6 O103 C105 -57.3(19) . . . . ?
O105 Si6 O106 C105 47(6) . . . . ?
O105 Si6 O107 C109 93(4) . . . . ?
O106 Si6 O105 C101 116(5) . . . . ?
O106 Si6 O107 C109 -44(5) . . . . ?
O107 Si6 O105 C101 -16(6) . . . . ?
O107 Si6 O106 C105 -172(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 520Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.345 0.002 0.238 259.9 48.0 '1 toluene'
2 -0.345 0.502 0.762 259.9 46.1 '1 toluene'
3 0.347 0.822 0.574 7.2 1.4 ?
4 0.653 0.322 0.426 7.2 1.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-01-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_lb944
_database_code_depnum_ccdc_archive 'CCDC 2072159'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT342_lb944               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03151 Ang.  
RESPONSE: This low bond precision is due to very disordered moieties
          in the structure. A big number of restraints necessary
		  for their treatment were used and the enhanced rigid-bond restraint
		  RIGU was applied to all atoms.
;
_vrf_PLAT973_lb944               
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.52 eA-3  
RESPONSE: This electron density located on the metal is likely due
          to absorption effects. However, the collected data were 
		  corrected for absorption.
		  This residual density is certainly not due to wrongly
		  assigned atom types or caused by unaccounted for twinning.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 I1 K2 N2 O24 Si6 U2, 1[C7H8]'
_chemical_formula_sum            'C72 H162 I K2 N2 O24 Si6 U2'
_chemical_formula_weight         2289.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C79 H170 I K2 N2 O24 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9014(3)
_cell_length_b                   18.1586(5)
_cell_length_c                   22.0984(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.822(2)
_cell_angle_gamma                90
_cell_volume                     5571.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38679
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.4090
_cell_measurement_theta_min      3.9120
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.088
_exptl_absorpt_coefficient_mu    12.045
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2318
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0265
0 0 -1 0.0244
0 1 0 0.0223
0 -1 0 0.0306
1 0 0 0.1968
-2 -2 1 0.1458
-2 2 1 0.1436
2 -2 -1 0.1436

_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0008 -0.0003 1.0002 -0.0650 -0.0016 0.0253
0.0008 0.0003 -1.0002 0.0650 0.0016 -0.0253
0.0002 1.0003 0.0002 -0.0069 -0.0815 -0.0228
-0.0002 -1.0003 -0.0002 0.0069 0.0815 0.0228
1.0001 0.0003 -0.0009 -0.0443 0.0307 -0.0970
-2.0014 -2.0014 1.0016 0.0374 0.1000 0.2648
-2.0005 1.9997 1.0025 0.0098 -0.2260 0.1737
2.0005 -1.9997 -1.0025 -0.0098 0.2260 -0.1737

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            107607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.133
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  21.00   1.00    3.00    --   34.00  92.00-114.87   25
  2  ω     -3.00  22.00   1.00    3.00    --   34.00  90.00 112.47   25
  3  ω   -112.00 -18.00   1.00    3.00    --  -42.76 -37.00   0.00   94
  4  ω    -96.00 -18.00   1.00    3.00    --  -42.76 -37.00-120.00   78
  5  ω   -113.00 -18.00   1.00    3.00    --  -42.76 -37.00  90.00   95
  6  ω   -121.00  -7.00   1.00    3.00    --  -42.76 -19.00-180.00  114
  7  ω    -86.00 -10.00   1.00    3.00    --  -42.76 125.00-120.00   76
  8  ω      8.00  84.00   1.00    3.00    --   42.76 -99.00  90.00   76
  9  ω     16.00  41.00   1.00    3.00    --   50.00  82.00  28.41   25
 10  ω     16.00  41.00   1.00    3.00    --   50.00  81.00 178.59   25
 11  ω     16.00  41.00   1.00    3.00    --   50.00  81.00 121.96   25
 12  ω     16.00  41.00   1.00    3.00    --   50.00  81.00  79.33   25
 13  ω     16.00  41.00   1.00    3.00    --   50.00  82.00-113.58   25
 14  ω     16.00  42.00   1.00    3.00    --   50.00  81.00 -41.46   26
 15  ω     31.00  58.00   1.00    3.00    --   62.00  72.00 -88.66   27
 16  ω     32.00  59.00   1.00    3.00    --   62.00  73.00 -44.61   27
 17  ω     97.00 137.00   1.00    3.00    --   62.00  73.00 -44.61   40
 18  ω     96.00 136.00   1.00    3.00    --   62.00  72.00 -88.66   40
 19  ω     34.00  60.00   1.00    3.00    --   66.00  74.00  -2.93   26
 20  ω     34.00  60.00   1.00    3.00    --   66.00  74.00-176.96   26
 21  ω     34.00  61.00   1.00    3.00    --   66.00  74.00-137.37   27
 22  ω     34.00  61.00   1.00    3.00    --   66.00  73.00 101.32   27
 23  ω     99.00 126.00   1.00    3.00    --   70.00  72.00 153.04   27
 24  ω     39.00  66.00   1.00    3.00    --   70.00  72.00 153.04   27
 25  ω     38.00  64.00   1.00    3.00    --   70.00  73.00  43.95   26
 26  ω     43.00  70.00   1.00   12.00    --   74.00  69.00-158.38   27
 27  ω     43.00  69.00   1.00   12.00    --   74.00  72.00 119.04   26
 28  ω     47.00  74.00   1.00   12.00    --   78.00  71.00 -84.71   27
 29  ω     46.00  73.00   1.00   12.00    --   78.00  73.00-115.71   27
 30  ω     46.00  74.00   1.00   12.00    --   78.00  74.00 -58.53   28
 31  ω     47.00  74.00   1.00   12.00    --   78.00  69.00  12.48   27
 32  ω     47.00  74.00   1.00   12.00    --   78.00  69.00  -3.22   27
 33  ω     50.00  77.00   1.00   12.00    --   82.00  74.00  46.01   27
 34  ω    132.00 157.00   1.00   12.00    --   82.00  73.00 -41.58   25
 35  ω     50.00  76.00   1.00   12.00    --   82.00  73.00 -41.58   26
 36  ω     52.00  79.00   1.00   12.00    --   82.00  67.00 113.28   27
 37  ω     54.00  81.00   1.00   12.00    --   82.00  60.00-127.09   27
 38  ω     58.00  84.00   1.00   12.00    --   90.00  74.00 125.95   26
 39  ω     59.00  85.00   1.00   12.00    --   90.00  69.00 174.18   26
 40  ω     60.00  87.00   1.00   12.00    --   90.00  66.00  77.44   27
 41  ω     62.00  88.00   1.00   12.00    --   94.00  73.00 -19.06   26
 42  ω     63.00 102.00   1.00   12.00    --   94.00  71.00  18.06   39
 43  ω    136.00 163.00   1.00   12.00    --   94.00  73.00 -19.06   27
 44  ω     96.00 165.00   1.00   12.00    --   98.00  73.00 179.25   69
 45  ω     66.00  94.00   1.00   12.00    --   98.00  73.00 179.25   28
 46  ω     94.00 168.00   1.00   12.00    --   98.00  74.00 139.59   74
 47  ω     66.00  93.00   1.00   12.00    --   98.00  74.00 139.59   27
 48  ω     68.00 161.00   1.00   12.00    --   98.00  73.00  38.79   93
 49  ω     75.00 101.00   1.00   12.00    --  103.80  61.00-120.00   26
 50  ω     76.00 171.00   1.00   12.00    --  103.80  61.00   0.00   95
 51  ω     33.00 133.00   1.00   12.00    --  103.80 -61.00   0.00  100
 52  ω     74.00 141.00   1.00   12.00    --  103.80  66.00-102.26   67
 53  ω    115.00 176.00   1.00   12.00    --  103.80  61.00-150.00   61
 54  ω     75.00 102.00   1.00   12.00    --  103.80  61.00-150.00   27
 55  ω     38.00 108.00   1.00   12.00    --  103.80-111.00 -60.00   70
 56  ω     77.00 167.00   1.00   12.00    --  103.80  48.00 -30.97   90
 57  ω     78.00 105.00   1.00   12.00    --  103.80-111.00  60.00   27
 58  ω    147.00 174.00   1.00   12.00    --  103.80  61.00-120.00   27
 59  ω     28.00  55.00   1.00   12.00    --  103.80-111.00  60.00   27
 60  ω     41.00 106.00   1.00   12.00    --  103.80 -94.00 -30.00   65
 61  ω     67.00 100.00   1.00   12.00    --  103.80-111.00-120.00   33
 62  ω     75.00 176.00   1.00   12.00    --  103.80  62.00  82.15  101
 63  ω     74.00 177.00   1.00   12.00    --  103.80  69.00 118.85  103
 64  ω     75.00 108.00   1.00   12.00    --  103.80-111.00 150.00   33
 65  ω     31.00 124.00   1.00   12.00    --  103.80 -45.00 120.00   93
 66  ω    116.00 165.00   1.00   12.00    --  103.80  70.00 -76.52   49
 67  ω     46.00 108.00   1.00   12.00    --  103.80-111.00-180.00   62
 68  ω     73.00 101.00   1.00   12.00    --  103.80  70.00 -76.52   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0443554000
_diffrn_orient_matrix_UB_12      -0.0068873000
_diffrn_orient_matrix_UB_13      -0.0650333000
_diffrn_orient_matrix_UB_21      0.0307310000
_diffrn_orient_matrix_UB_22      -0.0814879000
_diffrn_orient_matrix_UB_23      -0.0015739000
_diffrn_orient_matrix_UB_31      -0.0969205000
_diffrn_orient_matrix_UB_32      -0.0227423000
_diffrn_orient_matrix_UB_33      0.0252558000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                19157
_reflns_number_total             21762
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 8037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         21762
_refine_ls_number_restraints     1851
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.036
_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)+(0.0707P)²+10.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44A-C41 = C44B-C41 = C42-C41 = C43-C41
 1.54 with sigma of 0.02
 U1-N2B = U2-N2B = U2-N1B = U1-N1B = U1-N1C = U2-N1C = U1-N2C = U2-N2C
 2.2 with sigma of 0.01
 C47-C45 = C48-C45 = C46-C45
 1.54 with sigma of 0.02
 N1B-N2B
 2.37 with sigma of 0.02
 N1C-N2C
 2.37 with sigma of 0.02
 N2C-I1C = I1C-N1C
 3.3 with sigma of 0.02
 N1B-I1B = I1B-N2B
 3.3 with sigma of 0.02
 C47-C48 \\sim C48-C46 \\sim C46-C47
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O41
\\sim O42A \\sim O42B \\sim O43A \\sim O43B \\sim O44 \\sim O61 \\sim O62 \\sim
O63 \\sim O64 \\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O101 \\sim O102
\\sim O103 \\sim O104 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C41 \\sim C42 \\sim C43 \\sim C44A \\sim C44B \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Uanis(N1A) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(N1C) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(N2C) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(I1A) = Uanis(I1C)
Uanis(I1A) = Uanis(I1B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(I1A)+Sof(N1A)+Sof(N2A)]+1*[Sof(I1B)+Sof(N1B)+Sof(N2B)]+1*[Sof(I1C)+
 Sof(N1C)+Sof(N2C)]=1 with esd of 0.001
 Sof(O42B)=Sof(O43B)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(O42A)=Sof(O43A)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(I1A)=Sof(N1A)=Sof(N2A)=FVAR(2)
 Sof(I1B)=Sof(N1B)=Sof(N2B)=FVAR(3)
 Sof(I1C)=Sof(N1C)=Sof(N2C)=FVAR(4)
 Fixed Y: U1(0.525921)
6.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C), C63(H1C,H63A,H63B), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U),
 C110(H11D,H11E,H11F), C111(H11G,H11H,H11I), C112(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.74499(3) 0.525921 0.18891(2) 0.04444(11) Uani 1 1 d D . . . .
U2 U 0.71450(3) 0.39698(3) 0.30401(2) 0.04826(12) Uani 1 1 d D . . . .
I1A I 0.63296(8) 0.37353(5) 0.16760(4) 0.0566(3) Uani 0.931(3) 1 d . . P A 1
I1B I 0.6391(14) 0.5579(10) 0.3030(8) 0.0566(3) Uani 0.048(2) 1 d D . P A 2
I1C I 0.898(2) 0.455(2) 0.2803(16) 0.0566(3) Uani 0.023(2) 1 d D . P A 3
K1 K 0.79854(19) 0.65710(15) 0.07373(13) 0.0481(6) Uani 1 1 d . . . . .
K2 K 0.6692(3) 0.2785(2) 0.42898(13) 0.0675(9) Uani 1 1 d . . . . .
Si1 Si 0.9081(2) 0.48774(18) 0.06146(16) 0.0449(7) Uani 1 1 d . . . . .
Si2 Si 0.5566(2) 0.6138(2) 0.08256(16) 0.0478(7) Uani 1 1 d . . . . .
Si3 Si 0.8661(3) 0.7098(2) 0.21827(18) 0.0623(10) Uani 1 1 d . . . . .
Si4 Si 0.8174(4) 0.4224(3) 0.4647(2) 0.0761(13) Uani 1 1 d . . . . .
Si5 Si 0.4705(3) 0.3688(2) 0.36452(17) 0.0604(9) Uani 1 1 d . . . . .
Si6 Si 0.7773(3) 0.1946(2) 0.31127(17) 0.0538(8) Uani 1 1 d . . . . .
O1 O 0.8319(6) 0.5080(5) 0.1106(3) 0.0465(18) Uani 1 1 d . . . . .
O2 O 1.0135(7) 0.4669(5) 0.0913(5) 0.060(2) Uani 1 1 d . U . . .
O3 O 0.8771(7) 0.4216(5) 0.0157(4) 0.059(2) Uani 1 1 d . U . . .
O4 O 0.9209(7) 0.5653(5) 0.0243(4) 0.0546(19) Uani 1 1 d . U . . .
O21 O 0.6385(6) 0.5824(5) 0.1294(4) 0.0503(19) Uani 1 1 d . . . . .
O22 O 0.4762(7) 0.6634(6) 0.1136(4) 0.064(2) Uani 1 1 d . U . . .
O23 O 0.6172(6) 0.6607(5) 0.0337(4) 0.0505(17) Uani 1 1 d . U . . .
O24 O 0.4984(7) 0.5516(6) 0.0434(5) 0.064(2) Uani 1 1 d . U . . .
O41 O 0.8192(8) 0.6325(6) 0.2039(5) 0.065(2) Uani 1 1 d . . . . .
O42A O 0.9699(13) 0.7130(11) 0.2475(8) 0.087(3) Uani 0.705(14) 1 d . U P B 1
O42B O 0.991(3) 0.694(3) 0.2001(19) 0.085(3) Uani 0.295(14) 1 d . U P B 2
O43A O 0.7992(17) 0.7631(13) 0.2621(9) 0.109(4) Uani 0.705(14) 1 d . U P B 1
O43B O 0.876(4) 0.740(3) 0.285(2) 0.104(3) Uani 0.295(14) 1 d . U P B 2
O44 O 0.8463(10) 0.7587(6) 0.1566(6) 0.091(3) Uani 1 1 d . U . . .
O61 O 0.7699(8) 0.4128(6) 0.3972(4) 0.071(3) Uani 1 1 d . . . . .
O62 O 0.9138(14) 0.4740(12) 0.4712(9) 0.138(5) Uani 1 1 d . U . . .
O63 O 0.7528(17) 0.4707(10) 0.5066(7) 0.147(5) Uani 1 1 d . U . . .
O64 O 0.8119(13) 0.3426(8) 0.4969(6) 0.111(4) Uani 1 1 d . U . . .
O81 O 0.5757(7) 0.3673(5) 0.3385(4) 0.056(2) Uani 1 1 d . . . . .
O82 O 0.4314(10) 0.4501(8) 0.3793(5) 0.092(3) Uani 1 1 d . U . . .
O83 O 0.4867(9) 0.3259(7) 0.4305(5) 0.077(3) Uani 1 1 d . U . . .
O84 O 0.3884(9) 0.3279(8) 0.3215(6) 0.085(3) Uani 1 1 d . U . . .
O101 O 0.7565(7) 0.2802(5) 0.3114(4) 0.055(2) Uani 1 1 d . . . . .
O102 O 0.7207(11) 0.1535(7) 0.2531(5) 0.093(3) Uani 1 1 d . U . . .
O103 O 0.8889(10) 0.1711(8) 0.3060(7) 0.100(3) Uani 1 1 d . U . . .
O104 O 0.7245(10) 0.1615(6) 0.3684(5) 0.080(3) Uani 1 1 d . U . . .
N1A N 0.8133(10) 0.4428(10) 0.2479(7) 0.082(4) Uani 0.931(3) 1 d . U P A 1
N1B N 0.8239(11) 0.4611(18) 0.2589(14) 0.061(12) Uani 0.048(2) 1 d D U P A 2
N1C N 0.672(3) 0.5086(13) 0.2740(13) 0.055(12) Uani 0.023(2) 1 d D U P A 3
N2A N 0.6777(14) 0.5063(9) 0.2700(7) 0.089(4) Uani 0.931(3) 1 d . U P A 1
N2B N 0.677(3) 0.4202(13) 0.2084(8) 0.045(12) Uani 0.048(2) 1 d D U P A 2
N2C N 0.696(3) 0.4125(12) 0.2051(7) 0.049(12) Uani 0.023(2) 1 d D U P A 3
C1 C 1.0491(11) 0.4022(9) 0.1242(8) 0.070(3) Uani 1 1 d . U . . .
C2 C 1.0945(19) 0.4274(13) 0.1817(10) 0.111(5) Uani 1 1 d . U . . .
H2A H 1.119242 0.384854 0.204933 0.166 Uiso 1 1 calc R U . . .
H2B H 1.147833 0.460725 0.173649 0.166 Uiso 1 1 calc R U . . .
H2C H 1.046937 0.453429 0.205017 0.166 Uiso 1 1 calc R U . . .
C3 C 0.9729(14) 0.3455(11) 0.1324(11) 0.095(5) Uani 1 1 d . U . . .
H3A H 1.000839 0.303352 0.154706 0.143 Uiso 1 1 calc R U . . .
H3B H 0.921017 0.366829 0.155151 0.143 Uiso 1 1 calc R U . . .
H3C H 0.946973 0.329045 0.092595 0.143 Uiso 1 1 calc R U . . .
C4 C 1.1237(16) 0.3671(12) 0.0871(11) 0.100(5) Uani 1 1 d . U . . .
H4A H 1.149217 0.323164 0.108063 0.149 Uiso 1 1 calc R U . . .
H4B H 1.094531 0.353022 0.047531 0.149 Uiso 1 1 calc R U . . .
H4C H 1.176106 0.402121 0.081518 0.149 Uiso 1 1 calc R U . . .
C5 C 0.7898(11) 0.3971(10) -0.0156(7) 0.064(2) Uani 1 1 d . U . . .
C6 C 0.7633(13) 0.3228(9) 0.0099(9) 0.078(4) Uani 1 1 d . U . . .
H6A H 0.703833 0.305094 -0.010923 0.117 Uiso 1 1 calc R U . . .
H6B H 0.815416 0.287689 0.003701 0.117 Uiso 1 1 calc R U . . .
H6C H 0.753475 0.327606 0.053300 0.117 Uiso 1 1 calc R U . . .
C7 C 0.8104(14) 0.3908(13) -0.0821(8) 0.088(4) Uani 1 1 d . U . . .
H7A H 0.752298 0.374089 -0.105043 0.131 Uiso 1 1 calc R U . . .
H7B H 0.829871 0.438951 -0.097322 0.131 Uiso 1 1 calc R U . . .
H7C H 0.862455 0.355169 -0.087057 0.131 Uiso 1 1 calc R U . . .
C8 C 0.7098(13) 0.4499(10) -0.0083(9) 0.078(4) Uani 1 1 d . U . . .
H8A H 0.651508 0.431541 -0.030164 0.117 Uiso 1 1 calc R U . . .
H8B H 0.697623 0.455072 0.034755 0.117 Uiso 1 1 calc R U . . .
H8C H 0.727287 0.497847 -0.024837 0.117 Uiso 1 1 calc R U . . .
C9 C 0.9889(12) 0.5876(8) -0.0203(7) 0.065(2) Uani 1 1 d . U . . .
C10 C 1.0380(14) 0.5210(11) -0.0478(8) 0.085(4) Uani 1 1 d . U . . .
H10A H 1.083165 0.537769 -0.077519 0.127 Uiso 1 1 calc R U . . .
H10B H 1.073060 0.493297 -0.015633 0.127 Uiso 1 1 calc R U . . .
H10C H 0.989187 0.489122 -0.067785 0.127 Uiso 1 1 calc R U . . .
C11 C 0.9330(15) 0.6310(12) -0.0667(9) 0.095(5) Uani 1 1 d . U . . .
H11A H 0.975877 0.647392 -0.097944 0.142 Uiso 1 1 calc R U . . .
H11B H 0.881691 0.600253 -0.085303 0.142 Uiso 1 1 calc R U . . .
H11C H 0.904587 0.673971 -0.047606 0.142 Uiso 1 1 calc R U . . .
C12 C 1.0644(14) 0.6326(11) 0.0115(9) 0.090(4) Uani 1 1 d . U . . .
H12A H 1.111443 0.648502 -0.017388 0.135 Uiso 1 1 calc R U . . .
H12B H 1.034921 0.675886 0.029502 0.135 Uiso 1 1 calc R U . . .
H12C H 1.096987 0.603110 0.043571 0.135 Uiso 1 1 calc R U . . .
C21 C 0.4795(12) 0.7201(10) 0.1600(8) 0.074(3) Uani 1 1 d . U . . .
C22 C 0.4812(17) 0.6861(13) 0.2209(9) 0.098(5) Uani 1 1 d . U . . .
H22A H 0.483415 0.724875 0.251846 0.147 Uiso 1 1 calc R U . . .
H22B H 0.423113 0.656286 0.224830 0.147 Uiso 1 1 calc R U . . .
H22C H 0.538316 0.654722 0.226501 0.147 Uiso 1 1 calc R U . . .
C23 C 0.3952(14) 0.7699(13) 0.1467(10) 0.097(5) Uani 1 1 d . U . . .
H23A H 0.394915 0.809096 0.177155 0.146 Uiso 1 1 calc R U . . .
H23B H 0.400297 0.791738 0.106402 0.146 Uiso 1 1 calc R U . . .
H23C H 0.335414 0.741493 0.147727 0.146 Uiso 1 1 calc R U . . .
C24 C 0.5741(14) 0.7664(12) 0.1558(9) 0.090(4) Uani 1 1 d . U . . .
H24A H 0.576222 0.804633 0.187147 0.135 Uiso 1 1 calc R U . . .
H24B H 0.630180 0.734012 0.161846 0.135 Uiso 1 1 calc R U . . .
H24C H 0.575172 0.789528 0.115771 0.135 Uiso 1 1 calc R U . . .
C25 C 0.5883(11) 0.6916(8) -0.0253(6) 0.057(2) Uani 1 1 d . U . . .
C26 C 0.4907(11) 0.7283(8) -0.0218(7) 0.065(3) Uani 1 1 d . U . . .
H26A H 0.471153 0.749192 -0.061362 0.098 Uiso 1 1 calc R U . . .
H26B H 0.443113 0.691767 -0.010198 0.098 Uiso 1 1 calc R U . . .
H26C H 0.494867 0.767685 0.008593 0.098 Uiso 1 1 calc R U . . .
C27 C 0.6656(12) 0.7475(9) -0.0386(7) 0.067(3) Uani 1 1 d . U . . .
H27A H 0.650261 0.770499 -0.078061 0.101 Uiso 1 1 calc R U . . .
H27B H 0.668251 0.785352 -0.007022 0.101 Uiso 1 1 calc R U . . .
H27C H 0.728078 0.722655 -0.039480 0.101 Uiso 1 1 calc R U . . .
C28 C 0.5845(12) 0.6307(9) -0.0715(7) 0.067(3) Uani 1 1 d . U . . .
H28A H 0.565097 0.650992 -0.111399 0.100 Uiso 1 1 calc R U . . .
H28B H 0.648191 0.607972 -0.073201 0.100 Uiso 1 1 calc R U . . .
H28C H 0.537560 0.593558 -0.060120 0.100 Uiso 1 1 calc R U . . .
C29 C 0.4081(11) 0.5126(9) 0.0523(8) 0.073(3) Uani 1 1 d . U . . .
C30 C 0.3968(13) 0.4959(12) 0.1175(9) 0.089(4) Uani 1 1 d . U . . .
H30A H 0.335902 0.469799 0.122170 0.133 Uiso 1 1 calc R U . . .
H30B H 0.450446 0.464828 0.132663 0.133 Uiso 1 1 calc R U . . .
H30C H 0.396692 0.541896 0.140659 0.133 Uiso 1 1 calc R U . . .
C31 C 0.4172(15) 0.4452(12) 0.0154(11) 0.102(5) Uani 1 1 d . U . . .
H31A H 0.359244 0.414948 0.018442 0.152 Uiso 1 1 calc R U . . .
H31B H 0.424521 0.458887 -0.027062 0.152 Uiso 1 1 calc R U . . .
H31C H 0.473714 0.417147 0.030254 0.152 Uiso 1 1 calc R U . . .
C32 C 0.3263(12) 0.5599(11) 0.0284(10) 0.087(4) Uani 1 1 d . U . . .
H32A H 0.265177 0.534447 0.034061 0.131 Uiso 1 1 calc R U . . .
H32B H 0.326973 0.606749 0.050366 0.131 Uiso 1 1 calc R U . . .
H32C H 0.333176 0.569217 -0.014849 0.131 Uiso 1 1 calc R U . . .
C41 C 1.0579(14) 0.6697(11) 0.2333(8) 0.089(3) Uani 1 1 d D U . . .
C42 C 1.1347(15) 0.7229(13) 0.2547(10) 0.106(5) Uani 1 1 d D U . . .
H42A H 1.183320 0.697014 0.280309 0.158 Uiso 1 1 calc R U . . .
H42B H 1.165173 0.744172 0.219639 0.158 Uiso 1 1 calc R U . . .
H42C H 1.105879 0.762289 0.278093 0.158 Uiso 1 1 calc R U . . .
C43 C 1.0468(18) 0.6030(13) 0.2747(10) 0.107(5) Uani 1 1 d D U . . .
H43A H 1.108257 0.593031 0.296864 0.161 Uiso 1 1 calc R U . . .
H43B H 0.997255 0.613268 0.303614 0.161 Uiso 1 1 calc R U . . .
H43C H 1.027820 0.559896 0.250226 0.161 Uiso 1 1 calc R U . . .
C44A C 1.053(2) 0.6484(17) 0.1673(10) 0.087(4) Uani 0.705(14) 1 d D U P B 1
H44A H 1.000202 0.613623 0.159478 0.130 Uiso 0.705(14) 1 calc R U P B 1
H44B H 1.042375 0.692523 0.142375 0.130 Uiso 0.705(14) 1 calc R U P B 1
H44C H 1.114086 0.625274 0.157272 0.130 Uiso 0.705(14) 1 calc R U P B 1
C44B C 1.126(4) 0.638(4) 0.185(3) 0.090(6) Uani 0.295(14) 1 d D U P B 2
H44D H 1.182855 0.616211 0.206064 0.134 Uiso 0.295(14) 1 calc R U P B 2
H44E H 1.091155 0.599407 0.161580 0.134 Uiso 0.295(14) 1 calc R U P B 2
H44F H 1.144931 0.677123 0.158291 0.134 Uiso 0.295(14) 1 calc R U P B 2
C45 C 0.7871(17) 0.7652(13) 0.3232(10) 0.119(4) Uani 1 1 d D U . . .
C46 C 0.762(2) 0.6905(14) 0.3438(13) 0.148(6) Uani 1 1 d D U . . .
H46A H 0.752738 0.691322 0.387480 0.223 Uiso 1 1 calc R U . . .
H46B H 0.701647 0.674665 0.322442 0.223 Uiso 1 1 calc R U . . .
H46C H 0.813398 0.656134 0.334992 0.223 Uiso 1 1 calc R U . . .
C47 C 0.8587(18) 0.8035(15) 0.3649(11) 0.144(6) Uani 1 1 d D U . . .
H47A H 0.838565 0.799397 0.406661 0.216 Uiso 1 1 calc R U . . .
H47B H 0.922111 0.780661 0.361794 0.216 Uiso 1 1 calc R U . . .
H47C H 0.862252 0.855581 0.353622 0.216 Uiso 1 1 calc R U . . .
C48 C 0.6945(18) 0.8143(15) 0.3224(13) 0.149(6) Uani 1 1 d D U . . .
H48A H 0.674946 0.821661 0.363979 0.223 Uiso 1 1 calc R U . . .
H48B H 0.708161 0.862091 0.304138 0.223 Uiso 1 1 calc R U . . .
H48C H 0.642419 0.789827 0.298609 0.223 Uiso 1 1 calc R U . . .
C49 C 0.8694(18) 0.8308(10) 0.1388(11) 0.101(3) Uani 1 1 d . U . . .
C50 C 0.9343(18) 0.8690(11) 0.1839(11) 0.112(5) Uani 1 1 d . U . . .
H50A H 0.948068 0.918737 0.169421 0.168 Uiso 1 1 calc R U . . .
H50B H 0.903106 0.872152 0.222627 0.168 Uiso 1 1 calc R U . . .
H50C H 0.994627 0.841353 0.189444 0.168 Uiso 1 1 calc R U . . .
C51 C 0.7814(19) 0.8709(12) 0.1260(12) 0.119(5) Uani 1 1 d . U . . .
H51A H 0.796630 0.921171 0.113600 0.178 Uiso 1 1 calc R U . . .
H51B H 0.743694 0.846248 0.093307 0.178 Uiso 1 1 calc R U . . .
H51C H 0.744079 0.872426 0.162469 0.178 Uiso 1 1 calc R U . . .
C52 C 0.916(2) 0.8198(13) 0.0794(11) 0.121(5) Uani 1 1 d . U . . .
H52A H 0.935350 0.867626 0.063247 0.182 Uiso 1 1 calc R U . . .
H52B H 0.973762 0.788736 0.085876 0.182 Uiso 1 1 calc R U . . .
H52C H 0.870987 0.795716 0.050417 0.182 Uiso 1 1 calc R U . . .
C61 C 1.009(2) 0.4686(19) 0.4406(14) 0.134(5) Uani 1 1 d . U . . .
C62 C 1.036(2) 0.5533(17) 0.4476(13) 0.139(6) Uani 1 1 d . U . . .
H62A H 1.044004 0.565830 0.490675 0.209 Uiso 1 1 calc R U . . .
H62B H 1.096727 0.562685 0.427962 0.209 Uiso 1 1 calc R U . . .
H62C H 0.984933 0.583602 0.428400 0.209 Uiso 1 1 calc R U . . .
C63 C 0.9981(19) 0.4538(17) 0.3752(12) 0.130(6) Uani 1 1 d . U . . .
H1C H 0.947164 0.485188 0.356889 0.194 Uiso 1 1 calc R U . . .
H63A H 1.058999 0.464408 0.356429 0.194 Uiso 1 1 calc R U . . .
H63B H 0.981046 0.401948 0.368552 0.194 Uiso 1 1 calc R U . . .
C64 C 1.0848(19) 0.4228(17) 0.4715(13) 0.137(7) Uani 1 1 d . U . . .
H64A H 1.088977 0.434638 0.514825 0.206 Uiso 1 1 calc R U . . .
H64B H 1.068846 0.370572 0.466106 0.206 Uiso 1 1 calc R U . . .
H64C H 1.146800 0.433032 0.453983 0.206 Uiso 1 1 calc R U . . .
C65 C 0.707(3) 0.5358(18) 0.5081(11) 0.150(5) Uani 1 1 d . U . . .
C66 C 0.654(3) 0.5481(19) 0.5640(13) 0.171(8) Uani 1 1 d . U . . .
H66A H 0.622900 0.596414 0.561894 0.257 Uiso 1 1 calc R U . . .
H66B H 0.605513 0.509624 0.567602 0.257 Uiso 1 1 calc R U . . .
H66C H 0.699685 0.546410 0.599325 0.257 Uiso 1 1 calc R U . . .
C67 C 0.780(3) 0.6001(19) 0.5176(14) 0.169(7) Uani 1 1 d . U . . .
H67A H 0.745321 0.646910 0.518571 0.254 Uiso 1 1 calc R U . . .
H67B H 0.817326 0.593117 0.556070 0.254 Uiso 1 1 calc R U . . .
H67C H 0.824074 0.600653 0.484250 0.254 Uiso 1 1 calc R U . . .
C68 C 0.657(3) 0.5546(17) 0.4524(12) 0.160(7) Uani 1 1 d . U . . .
H68A H 0.625634 0.602415 0.456550 0.240 Uiso 1 1 calc R U . . .
H68B H 0.703187 0.557346 0.420241 0.240 Uiso 1 1 calc R U . . .
H68C H 0.608720 0.516891 0.442144 0.240 Uiso 1 1 calc R U . . .
C69 C 0.836(2) 0.3171(13) 0.5566(9) 0.110(4) Uani 1 1 d . U . . .
C70 C 0.9041(19) 0.2513(13) 0.5488(9) 0.112(5) Uani 1 1 d . U . . .
H70A H 0.923636 0.231153 0.588684 0.168 Uiso 1 1 calc R U . . .
H70B H 0.870518 0.213197 0.524486 0.168 Uiso 1 1 calc R U . . .
H70C H 0.961251 0.267535 0.528269 0.168 Uiso 1 1 calc R U . . .
C71 C 0.740(2) 0.2892(15) 0.5830(10) 0.122(5) Uani 1 1 d . U . . .
H71A H 0.752566 0.270959 0.624373 0.183 Uiso 1 1 calc R U . . .
H71B H 0.693541 0.330016 0.583633 0.183 Uiso 1 1 calc R U . . .
H71C H 0.712695 0.249407 0.557539 0.183 Uiso 1 1 calc R U . . .
C72 C 0.8830(19) 0.3734(13) 0.5977(9) 0.112(5) Uani 1 1 d . U . . .
H72A H 0.897494 0.351537 0.637678 0.168 Uiso 1 1 calc R U . . .
H72B H 0.942896 0.390414 0.580688 0.168 Uiso 1 1 calc R U . . .
H72C H 0.839279 0.415262 0.601749 0.168 Uiso 1 1 calc R U . . .
C81 C 0.3861(17) 0.5066(14) 0.3429(9) 0.104(4) Uani 1 1 d . U . . .
C82 C 0.405(2) 0.4971(14) 0.2787(10) 0.116(5) Uani 1 1 d . U . . .
H82A H 0.372674 0.536541 0.255036 0.174 Uiso 1 1 calc R U . . .
H82B H 0.474112 0.498982 0.273341 0.174 Uiso 1 1 calc R U . . .
H82C H 0.379341 0.449310 0.264675 0.174 Uiso 1 1 calc R U . . .
C83 C 0.412(2) 0.5788(15) 0.3684(12) 0.127(6) Uani 1 1 d . U . . .
H83A H 0.381191 0.617602 0.343549 0.190 Uiso 1 1 calc R U . . .
H83B H 0.390540 0.582181 0.409890 0.190 Uiso 1 1 calc R U . . .
H83C H 0.482246 0.584988 0.368923 0.190 Uiso 1 1 calc R U . . .
C84 C 0.2788(18) 0.4947(17) 0.3512(12) 0.136(6) Uani 1 1 d . U . . .
H84A H 0.241536 0.531419 0.327533 0.204 Uiso 1 1 calc R U . . .
H84B H 0.260465 0.445182 0.337147 0.204 Uiso 1 1 calc R U . . .
H84C H 0.265562 0.499680 0.394128 0.204 Uiso 1 1 calc R U . . .
C85 C 0.4277(16) 0.3220(12) 0.4816(8) 0.089(3) Uani 1 1 d . U . . .
C86 C 0.4610(16) 0.2540(12) 0.5158(8) 0.096(5) Uani 1 1 d . U . . .
H86A H 0.451121 0.210687 0.489853 0.145 Uiso 1 1 calc R U . . .
H86B H 0.529619 0.258745 0.527674 0.145 Uiso 1 1 calc R U . . .
H86C H 0.423993 0.248545 0.552149 0.145 Uiso 1 1 calc R U . . .
C87 C 0.3218(17) 0.3095(15) 0.4596(10) 0.110(5) Uani 1 1 d . U . . .
H87A H 0.317167 0.264694 0.434831 0.166 Uiso 1 1 calc R U . . .
H87B H 0.281863 0.304040 0.494623 0.166 Uiso 1 1 calc R U . . .
H87C H 0.299099 0.351727 0.435227 0.166 Uiso 1 1 calc R U . . .
C88 C 0.441(2) 0.3865(14) 0.5182(10) 0.117(5) Uani 1 1 d . U . . .
H88A H 0.400523 0.383405 0.553128 0.176 Uiso 1 1 calc R U . . .
H88B H 0.508876 0.390205 0.532432 0.176 Uiso 1 1 calc R U . . .
H88C H 0.423247 0.430213 0.494156 0.176 Uiso 1 1 calc R U . . .
C89 C 0.3832(16) 0.2628(14) 0.2862(10) 0.100(3) Uani 1 1 d . U . . .
C90 C 0.377(2) 0.2870(16) 0.2193(11) 0.121(6) Uani 1 1 d . U . . .
H90A H 0.373266 0.243420 0.193122 0.181 Uiso 1 1 calc R U . . .
H90B H 0.319379 0.317365 0.211605 0.181 Uiso 1 1 calc R U . . .
H90C H 0.434382 0.315718 0.210525 0.181 Uiso 1 1 calc R U . . .
C91 C 0.4684(19) 0.2150(15) 0.2952(13) 0.124(6) Uani 1 1 d . U . . .
H91A H 0.460473 0.171128 0.269647 0.185 Uiso 1 1 calc R U . . .
H91B H 0.526025 0.241993 0.284217 0.185 Uiso 1 1 calc R U . . .
H91C H 0.475339 0.200137 0.337850 0.185 Uiso 1 1 calc R U . . .
C92 C 0.2868(19) 0.2299(17) 0.2963(13) 0.131(6) Uani 1 1 d . U . . .
H92A H 0.279015 0.184325 0.272815 0.197 Uiso 1 1 calc R U . . .
H92B H 0.281879 0.218894 0.339495 0.197 Uiso 1 1 calc R U . . .
H92C H 0.236173 0.264854 0.283367 0.197 Uiso 1 1 calc R U . . .
C101 C 0.7423(18) 0.1383(11) 0.1940(8) 0.091(3) Uani 1 1 d . U . . .
C102 C 0.8102(17) 0.1958(10) 0.1653(8) 0.090(4) Uani 1 1 d . U . . .
H10D H 0.821966 0.181174 0.123658 0.135 Uiso 1 1 calc R U . . .
H10E H 0.779591 0.244422 0.165177 0.135 Uiso 1 1 calc R U . . .
H10F H 0.871454 0.197814 0.189150 0.135 Uiso 1 1 calc R U . . .
C103 C 0.7842(19) 0.0628(11) 0.1901(9) 0.106(5) Uani 1 1 d . U . . .
H10G H 0.799288 0.052398 0.148100 0.159 Uiso 1 1 calc R U . . .
H10H H 0.843197 0.059779 0.216142 0.159 Uiso 1 1 calc R U . . .
H10I H 0.737503 0.026524 0.203504 0.159 Uiso 1 1 calc R U . . .
C104 C 0.647(2) 0.1338(15) 0.1593(11) 0.118(5) Uani 1 1 d . U . . .
H10J H 0.658088 0.123067 0.116726 0.177 Uiso 1 1 calc R U . . .
H10K H 0.608589 0.094579 0.176260 0.177 Uiso 1 1 calc R U . . .
H10L H 0.613599 0.180929 0.162278 0.177 Uiso 1 1 calc R U . . .
C105 C 0.9752(16) 0.1973(13) 0.3356(12) 0.101(3) Uani 1 1 d . U . . .
C106 C 0.9690(18) 0.2190(14) 0.3959(12) 0.112(5) Uani 1 1 d . U . . .
H10M H 1.032267 0.236023 0.411688 0.168 Uiso 1 1 calc R U . . .
H10N H 0.922190 0.259134 0.398258 0.168 Uiso 1 1 calc R U . . .
H10O H 0.948271 0.177143 0.419965 0.168 Uiso 1 1 calc R U . . .
C107 C 1.0044(16) 0.2610(14) 0.2953(11) 0.109(5) Uani 1 1 d . U . . .
H10P H 1.007895 0.243652 0.253503 0.164 Uiso 1 1 calc R U . . .
H10Q H 0.956457 0.300456 0.296868 0.164 Uiso 1 1 calc R U . . .
H10R H 1.067476 0.279763 0.309778 0.164 Uiso 1 1 calc R U . . .
C108 C 1.0449(17) 0.1312(14) 0.3287(12) 0.116(6) Uani 1 1 d . U . . .
H10S H 1.047037 0.117868 0.285840 0.174 Uiso 1 1 calc R U . . .
H10T H 1.109598 0.145054 0.344349 0.174 Uiso 1 1 calc R U . . .
H10U H 1.022051 0.089048 0.351678 0.174 Uiso 1 1 calc R U . . .
C109 C 0.7063(17) 0.0886(10) 0.3899(8) 0.086(3) Uani 1 1 d . U . . .
C110 C 0.7073(18) 0.0914(10) 0.4569(8) 0.094(5) Uani 1 1 d . U . . .
H11D H 0.694958 0.042035 0.472793 0.141 Uiso 1 1 calc R U . . .
H11E H 0.770366 0.108628 0.472822 0.141 Uiso 1 1 calc R U . . .
H11F H 0.657176 0.125256 0.469502 0.141 Uiso 1 1 calc R U . . .
C111 C 0.6197(19) 0.0589(13) 0.3607(10) 0.108(5) Uani 1 1 d . U . . .
H11G H 0.608520 0.009139 0.375933 0.162 Uiso 1 1 calc R U . . .
H11H H 0.564909 0.090475 0.369412 0.162 Uiso 1 1 calc R U . . .
H11I H 0.626853 0.057013 0.316800 0.162 Uiso 1 1 calc R U . . .
C112 C 0.7952(18) 0.0366(12) 0.3761(10) 0.112(5) Uani 1 1 d . U . . .
H11J H 0.782792 -0.013300 0.390804 0.168 Uiso 1 1 calc R U . . .
H11K H 0.803479 0.035163 0.332372 0.168 Uiso 1 1 calc R U . . .
H11L H 0.853852 0.055935 0.396792 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 I1A 3.1988(10) . ?
U1 I1B 3.037(18) . ?
U1 I1C 3.14(3) . ?
U1 O1 2.183(8) . ?
U1 O21 2.186(9) . ?
U1 O41 2.210(10) . ?
U1 N1A 2.180(14) . ?
U1 N1B 2.194(14) . ?
U1 N1C 2.205(14) . ?
U1 N2A 2.093(15) . ?
U1 N2B 2.193(14) . ?
U1 N2C 2.206(14) . ?
U2 I1A 3.1962(10) . ?
U2 I1B 3.104(18) . ?
U2 I1C 2.83(3) . ?
U2 O61 2.181(9) . ?
U2 O81 2.176(9) . ?
U2 O101 2.203(10) . ?
U2 N1A 2.070(14) . ?
U2 N1B 2.194(14) . ?
U2 N1C 2.205(14) . ?
U2 N2A 2.175(15) . ?
U2 N2B 2.193(14) . ?
U2 N2C 2.206(14) . ?
K1 Si1 3.449(4) . ?
K1 Si2 3.468(4) . ?
K1 Si3 3.421(5) . ?
K1 O1 2.860(9) . ?
K1 O4 2.655(9) . ?
K1 O21 2.929(9) . ?
K1 O23 2.632(9) . ?
K1 O41 2.910(11) . ?
K1 O44 2.660(11) . ?
K2 Si4 3.397(6) . ?
K2 Si5 3.457(5) . ?
K2 Si6 3.426(5) . ?
K2 O61 2.915(13) . ?
K2 O64 2.692(15) . ?
K2 O81 2.834(10) . ?
K2 O83 2.680(12) . ?
K2 O101 2.922(9) . ?
K2 O104 2.646(11) . ?
Si1 O1 1.598(8) . ?
Si1 O2 1.621(10) . ?
Si1 O3 1.615(10) . ?
Si1 O4 1.644(9) . ?
Si2 O21 1.605(9) . ?
Si2 O22 1.615(10) . ?
Si2 O23 1.640(10) . ?
Si2 O24 1.615(10) . ?
Si3 O41 1.574(11) . ?
Si3 O42A 1.553(18) . ?
Si3 O42B 1.82(5) . ?
Si3 O43A 1.68(2) . ?
Si3 O43B 1.58(4) . ?
Si3 O44 1.640(13) . ?
Si4 O61 1.612(10) . ?
Si4 O62 1.635(18) . ?
Si4 O63 1.586(17) . ?
Si4 O64 1.617(16) . ?
Si5 O81 1.598(10) . ?
Si5 O82 1.613(14) . ?
Si5 O83 1.658(10) . ?
Si5 O84 1.628(13) . ?
Si6 O101 1.582(10) . ?
Si6 O102 1.651(13) . ?
Si6 O103 1.618(14) . ?
Si6 O104 1.608(12) . ?
O2 C1 1.457(17) . ?
O3 C5 1.438(18) . ?
O4 C9 1.456(16) . ?
O22 C21 1.452(19) . ?
O23 C25 1.458(15) . ?
O24 C29 1.463(17) . ?
O42A C41 1.50(3) . ?
O42B C41 1.24(5) . ?
O43A C45 1.37(3) . ?
O43B C45 1.60(5) . ?
O44 C49 1.41(2) . ?
O62 C61 1.51(3) . ?
O63 C65 1.34(3) . ?
O64 C69 1.43(2) . ?
O82 C81 1.43(2) . ?
O83 C85 1.43(2) . ?
O84 C89 1.42(3) . ?
O102 C101 1.38(2) . ?
O103 C105 1.42(3) . ?
O104 C109 1.43(2) . ?
C1 C2 1.46(3) . ?
C1 C3 1.49(2) . ?
C1 C4 1.50(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.51(2) . ?
C5 C7 1.52(2) . ?
C5 C8 1.48(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.53(2) . ?
C9 C11 1.48(2) . ?
C9 C12 1.48(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.48(3) . ?
C21 C23 1.50(2) . ?
C21 C24 1.57(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.52(2) . ?
C25 C27 1.52(2) . ?
C25 C28 1.50(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.49(3) . ?
C29 C31 1.48(3) . ?
C29 C32 1.50(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.499(19) . ?
C41 C43 1.53(2) . ?
C41 C44A 1.51(2) . ?
C41 C44B 1.56(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C46 1.48(2) . ?
C45 C47 1.49(2) . ?
C45 C48 1.57(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.48(3) . ?
C49 C51 1.44(3) . ?
C49 C52 1.51(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.59(4) . ?
C61 C63 1.47(4) . ?
C61 C64 1.49(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H1C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.48(4) . ?
C65 C67 1.56(5) . ?
C65 C68 1.42(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.54(3) . ?
C69 C71 1.58(4) . ?
C69 C72 1.49(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.47(3) . ?
C81 C83 1.47(4) . ?
C81 C84 1.53(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.51(3) . ?
C85 C87 1.55(3) . ?
C85 C88 1.43(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.54(3) . ?
C89 C91 1.47(3) . ?
C89 C92 1.49(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.56(3) . ?
C101 C103 1.49(3) . ?
C101 C104 1.49(3) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.40(3) . ?
C105 C107 1.53(3) . ?
C105 C108 1.56(3) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.48(3) . ?
C109 C111 1.44(3) . ?
C109 C112 1.60(3) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 I1A 92.2(2) . . ?
O1 U1 I1B 175.0(4) . . ?
O1 U1 I1C 93.7(7) . . ?
O1 U1 O21 88.8(3) . . ?
O1 U1 O41 88.7(4) . . ?
O1 U1 N1B 101.6(9) . . ?
O1 U1 N1C 162.1(4) . . ?
O1 U1 N2B 106.6(9) . . ?
O1 U1 N2C 100.2(10) . . ?
O21 U1 I1A 90.4(2) . . ?
O21 U1 I1B 93.9(4) . . ?
O21 U1 I1C 175.9(7) . . ?
O21 U1 O41 88.7(4) . . ?
O21 U1 N1B 167.4(5) . . ?
O21 U1 N1C 104.6(10) . . ?
O21 U1 N2B 104.0(8) . . ?
O21 U1 N2C 109.2(10) . . ?
O41 U1 I1A 178.7(3) . . ?
O41 U1 I1B 87.2(4) . . ?
O41 U1 I1C 88.1(7) . . ?
N1A U1 I1A 71.6(4) . . ?
N1A U1 O1 97.4(5) . . ?
N1A U1 O21 161.1(5) . . ?
N1A U1 O41 109.3(5) . . ?
N1B U1 I1B 76.3(8) . . ?
N1B U1 O41 98.7(9) . . ?
N1C U1 I1C 73.7(9) . . ?
N1C U1 O41 103.2(11) . . ?
N1C U1 N2C 64.4(9) . . ?
N2A U1 I1A 75.2(5) . . ?
N2A U1 O1 160.3(5) . . ?
N2A U1 O21 106.1(5) . . ?
N2A U1 O41 104.2(6) . . ?
N2A U1 N1A 64.5(6) . . ?
N2B U1 I1B 76.8(8) . . ?
N2B U1 O41 160.1(5) . . ?
N2B U1 N1B 66.3(7) . . ?
N2C U1 I1C 73.6(9) . . ?
N2C U1 O41 160.0(6) . . ?
O61 U2 I1A 179.9(4) . . ?
O61 U2 I1B 89.2(4) . . ?
O61 U2 I1C 81.1(8) . . ?
O61 U2 O101 88.7(4) . . ?
O61 U2 N1B 98.0(9) . . ?
O61 U2 N1C 103.9(11) . . ?
O61 U2 N2B 160.2(5) . . ?
O61 U2 N2C 159.6(7) . . ?
O81 U2 I1A 91.0(2) . . ?
O81 U2 I1B 86.0(4) . . ?
O81 U2 I1C 168.1(8) . . ?
O81 U2 O61 88.9(4) . . ?
O81 U2 O101 88.4(4) . . ?
O81 U2 N1B 159.5(7) . . ?
O81 U2 N1C 95.9(9) . . ?
O81 U2 N2A 98.6(5) . . ?
O81 U2 N2B 102.2(9) . . ?
O81 U2 N2C 108.4(11) . . ?
O101 U2 I1A 91.3(2) . . ?
O101 U2 I1B 174.1(4) . . ?
O101 U2 I1C 97.7(8) . . ?
O101 U2 N1C 166.8(8) . . ?
O101 U2 N2C 102.4(9) . . ?
N1A U2 I1A 72.8(5) . . ?
N1A U2 O61 107.4(5) . . ?
N1A U2 O81 159.2(4) . . ?
N1A U2 O101 104.5(6) . . ?
N1A U2 N2A 65.0(6) . . ?
N1B U2 I1B 74.9(8) . . ?
N1B U2 O101 110.9(9) . . ?
N1C U2 I1C 80.5(10) . . ?
N1C U2 N2C 64.4(8) . . ?
N2A U2 I1A 74.3(5) . . ?
N2A U2 O61 105.8(6) . . ?
N2A U2 O101 164.0(5) . . ?
N2B U2 I1B 75.4(8) . . ?
N2B U2 O101 107.8(8) . . ?
N2B U2 N1B 66.3(7) . . ?
N2C U2 I1C 80.4(10) . . ?
U2 I1A U1 66.33(2) . . ?
U1 I1B U2 69.4(4) . . ?
U2 I1C U1 71.5(6) . . ?
Si1 K1 U1 64.66(7) . . ?
Si1 K1 Si2 103.62(11) . . ?
Si2 K1 U1 64.81(8) . . ?
Si3 K1 U1 65.21(9) . . ?
Si3 K1 Si1 102.76(12) . . ?
Si3 K1 Si2 103.48(12) . . ?
O1 K1 U1 37.43(15) . . ?
O1 K1 Si1 27.36(16) . . ?
O1 K1 Si2 85.02(18) . . ?
O1 K1 Si3 88.01(19) . . ?
O1 K1 O21 63.7(2) . . ?
O1 K1 O41 64.3(3) . . ?
O4 K1 U1 92.0(2) . . ?
O4 K1 Si1 27.51(19) . . ?
O4 K1 Si2 121.5(2) . . ?
O4 K1 Si3 114.1(3) . . ?
O4 K1 O1 54.9(2) . . ?
O4 K1 O21 113.4(3) . . ?
O4 K1 O41 106.0(3) . . ?
O4 K1 O44 125.1(4) . . ?
O21 K1 U1 37.48(17) . . ?
O21 K1 Si1 88.1(2) . . ?
O21 K1 Si2 27.44(18) . . ?
O21 K1 Si3 85.21(19) . . ?
O23 K1 U1 91.5(2) . . ?
O23 K1 Si1 114.5(2) . . ?
O23 K1 Si2 27.0(2) . . ?
O23 K1 Si3 121.4(2) . . ?
O23 K1 O1 105.0(3) . . ?
O23 K1 O4 120.0(3) . . ?
O23 K1 O21 54.4(3) . . ?
O23 K1 O41 112.5(3) . . ?
O23 K1 O44 114.6(4) . . ?
O41 K1 U1 37.9(2) . . ?
O41 K1 Si1 85.3(2) . . ?
O41 K1 Si2 87.6(2) . . ?
O41 K1 Si3 27.3(2) . . ?
O41 K1 O21 63.5(3) . . ?
O44 K1 U1 91.5(3) . . ?
O44 K1 Si1 125.2(3) . . ?
O44 K1 Si2 109.2(3) . . ?
O44 K1 Si3 27.9(3) . . ?
O44 K1 O1 115.4(3) . . ?
O44 K1 O21 101.6(4) . . ?
O44 K1 O41 54.4(3) . . ?
Si4 K2 U2 65.77(11) . . ?
Si4 K2 Si5 101.21(15) . . ?
Si4 K2 Si6 103.60(15) . . ?
Si5 K2 U2 64.21(8) . . ?
Si6 K2 U2 65.24(9) . . ?
Si6 K2 Si5 105.64(12) . . ?
O61 K2 U2 37.51(18) . . ?
O61 K2 Si4 28.3(2) . . ?
O61 K2 Si5 83.6(2) . . ?
O61 K2 Si6 87.4(2) . . ?
O61 K2 O101 63.3(3) . . ?
O64 K2 U2 91.0(4) . . ?
O64 K2 Si4 27.9(3) . . ?
O64 K2 Si5 125.2(3) . . ?
O64 K2 Si6 106.1(4) . . ?
O64 K2 O61 54.8(4) . . ?
O64 K2 O81 116.5(4) . . ?
O64 K2 O101 99.4(4) . . ?
O81 K2 U2 37.43(19) . . ?
O81 K2 Si4 88.8(2) . . ?
O81 K2 Si5 27.18(19) . . ?
O81 K2 Si6 85.4(2) . . ?
O81 K2 O61 64.1(3) . . ?
O81 K2 O101 64.1(3) . . ?
O83 K2 U2 91.1(2) . . ?
O83 K2 Si4 108.3(3) . . ?
O83 K2 Si5 27.8(2) . . ?
O83 K2 Si6 127.1(3) . . ?
O83 K2 O61 101.6(3) . . ?
O83 K2 O64 121.8(5) . . ?
O83 K2 O81 54.9(3) . . ?
O83 K2 O101 116.3(3) . . ?
O101 K2 U2 37.93(19) . . ?
O101 K2 Si4 85.7(2) . . ?
O101 K2 Si5 89.3(2) . . ?
O101 K2 Si6 27.4(2) . . ?
O104 K2 U2 91.5(3) . . ?
O104 K2 Si4 123.2(3) . . ?
O104 K2 Si5 114.8(3) . . ?
O104 K2 Si6 27.0(3) . . ?
O104 K2 O61 113.2(4) . . ?
O104 K2 O64 113.8(5) . . ?
O104 K2 O81 103.6(3) . . ?
O104 K2 O83 124.3(4) . . ?
O104 K2 O101 54.2(3) . . ?
O1 Si1 K1 55.3(3) . . ?
O1 Si1 O2 113.2(5) . . ?
O1 Si1 O3 115.5(5) . . ?
O1 Si1 O4 103.6(5) . . ?
O2 Si1 K1 124.7(4) . . ?
O2 Si1 O4 106.6(5) . . ?
O3 Si1 K1 127.4(4) . . ?
O3 Si1 O2 106.8(5) . . ?
O3 Si1 O4 110.9(5) . . ?
O4 Si1 K1 48.3(3) . . ?
O21 Si2 K1 57.2(3) . . ?
O21 Si2 O22 114.0(5) . . ?
O21 Si2 O23 103.8(5) . . ?
O21 Si2 O24 114.7(5) . . ?
O22 Si2 K1 126.2(4) . . ?
O22 Si2 O23 112.3(5) . . ?
O22 Si2 O24 106.2(6) . . ?
O23 Si2 K1 46.8(3) . . ?
O24 Si2 K1 126.1(4) . . ?
O24 Si2 O23 105.6(5) . . ?
O41 Si3 K1 58.0(4) . . ?
O41 Si3 O42B 101.8(14) . . ?
O41 Si3 O43A 113.3(9) . . ?
O41 Si3 O43B 121(2) . . ?
O41 Si3 O44 105.3(6) . . ?
O42A Si3 K1 127.2(7) . . ?
O42A Si3 O41 119.0(9) . . ?
O42A Si3 O43A 105.5(10) . . ?
O42A Si3 O44 116.1(9) . . ?
O42B Si3 K1 88.3(12) . . ?
O43A Si3 K1 124.4(8) . . ?
O43B Si3 K1 169(2) . . ?
O43B Si3 O42B 103(2) . . ?
O43B Si3 O44 127(2) . . ?
O44 Si3 K1 49.3(4) . . ?
O44 Si3 O42B 91.4(16) . . ?
O44 Si3 O43A 95.3(11) . . ?
O61 Si4 K2 59.0(5) . . ?
O61 Si4 O62 116.0(9) . . ?
O61 Si4 O64 106.5(7) . . ?
O62 Si4 K2 161.1(8) . . ?
O63 Si4 K2 101.9(9) . . ?
O63 Si4 O61 112.5(8) . . ?
O63 Si4 O62 96.8(12) . . ?
O63 Si4 O64 101.5(10) . . ?
O64 Si4 K2 51.1(5) . . ?
O64 Si4 O62 122.1(10) . . ?
O81 Si5 K2 54.1(3) . . ?
O81 Si5 O82 114.3(7) . . ?
O81 Si5 O83 102.8(6) . . ?
O81 Si5 O84 114.2(6) . . ?
O82 Si5 K2 128.4(6) . . ?
O82 Si5 O83 106.5(6) . . ?
O82 Si5 O84 107.6(8) . . ?
O83 Si5 K2 49.0(4) . . ?
O84 Si5 K2 123.1(6) . . ?
O84 Si5 O83 111.1(7) . . ?
O101 Si6 K2 58.3(3) . . ?
O101 Si6 O102 111.4(6) . . ?
O101 Si6 O103 115.8(7) . . ?
O101 Si6 O104 106.0(5) . . ?
O102 Si6 K2 125.6(5) . . ?
O103 Si6 K2 129.0(6) . . ?
O103 Si6 O102 104.3(8) . . ?
O104 Si6 K2 48.4(4) . . ?
O104 Si6 O102 103.0(7) . . ?
O104 Si6 O103 115.8(8) . . ?
U1 O1 K1 89.8(3) . . ?
Si1 O1 U1 170.1(5) . . ?
Si1 O1 K1 97.3(4) . . ?
C1 O2 Si1 132.0(9) . . ?
C5 O3 Si1 136.5(9) . . ?
Si1 O4 K1 104.2(4) . . ?
C9 O4 K1 123.6(8) . . ?
C9 O4 Si1 131.8(9) . . ?
U1 O21 K1 87.9(3) . . ?
Si2 O21 U1 172.8(6) . . ?
Si2 O21 K1 95.4(4) . . ?
C21 O22 Si2 134.2(10) . . ?
Si2 O23 K1 106.3(4) . . ?
C25 O23 K1 121.8(8) . . ?
C25 O23 Si2 131.4(8) . . ?
C29 O24 Si2 132.5(11) . . ?
U1 O41 K1 88.0(3) . . ?
Si3 O41 U1 175.5(7) . . ?
Si3 O41 K1 94.7(5) . . ?
C41 O42A Si3 130.1(12) . . ?
C41 O42B Si3 129(3) . . ?
C45 O43A Si3 133(2) . . ?
Si3 O43B C45 124(4) . . ?
Si3 O44 K1 102.9(5) . . ?
C49 O44 K1 120.4(12) . . ?
C49 O44 Si3 134.8(12) . . ?
U2 O61 K2 88.0(3) . . ?
Si4 O61 U2 176.3(7) . . ?
Si4 O61 K2 92.7(5) . . ?
C61 O62 Si4 130.7(18) . . ?
C65 O63 Si4 141.6(19) . . ?
Si4 O64 K2 101.1(6) . . ?
C69 O64 K2 120.8(15) . . ?
C69 O64 Si4 133.1(14) . . ?
U2 O81 K2 90.2(3) . . ?
Si5 O81 U2 164.7(6) . . ?
Si5 O81 K2 98.7(4) . . ?
C81 O82 Si5 133.3(14) . . ?
Si5 O83 K2 103.1(5) . . ?
C85 O83 K2 125.0(10) . . ?
C85 O83 Si5 131.3(11) . . ?
C89 O84 Si5 135.9(13) . . ?
U2 O101 K2 87.5(3) . . ?
Si6 O101 U2 173.6(6) . . ?
Si6 O101 K2 94.3(4) . . ?
C101 O102 Si6 135.1(15) . . ?
C105 O103 Si6 132.1(15) . . ?
Si6 O104 K2 104.6(5) . . ?
C109 O104 K2 120.9(10) . . ?
C109 O104 Si6 134.4(11) . . ?
U2 N1A U1 110.8(6) . . ?
U1 N1B U2 105.7(6) . . ?
U1 N1C U2 105.0(7) . . ?
U1 N2A U2 110.1(7) . . ?
U1 N2B U2 105.8(6) . . ?
U1 N2C U2 104.9(7) . . ?
O2 C1 C2 107.6(15) . . ?
O2 C1 C3 113.0(13) . . ?
O2 C1 C4 107.3(14) . . ?
C2 C1 C3 112.9(17) . . ?
C2 C1 C4 109.1(18) . . ?
C3 C1 C4 106.7(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 108.2(13) . . ?
O3 C5 C7 107.1(12) . . ?
O3 C5 C8 111.6(13) . . ?
C6 C5 C7 110.8(15) . . ?
C8 C5 C6 109.8(14) . . ?
C8 C5 C7 109.4(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 111.4(12) . . ?
O4 C9 C11 106.3(13) . . ?
O4 C9 C12 107.5(13) . . ?
C11 C9 C10 112.0(16) . . ?
C11 C9 C12 111.8(16) . . ?
C12 C9 C10 107.7(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 110.2(16) . . ?
O22 C21 C23 107.0(13) . . ?
O22 C21 C24 109.6(14) . . ?
C22 C21 C23 114.1(17) . . ?
C22 C21 C24 107.6(16) . . ?
C23 C21 C24 108.3(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 109.3(12) . . ?
O23 C25 C27 105.4(11) . . ?
O23 C25 C28 108.8(11) . . ?
C27 C25 C26 111.1(12) . . ?
C28 C25 C26 110.9(13) . . ?
C28 C25 C27 111.2(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 111.2(13) . . ?
O24 C29 C31 103.3(14) . . ?
O24 C29 C32 108.5(13) . . ?
C30 C29 C32 110.1(16) . . ?
C31 C29 C30 112.3(17) . . ?
C31 C29 C32 111.2(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42A C41 C43 100.5(17) . . ?
O42A C41 C44A 109.9(18) . . ?
O42B C41 C42 118(3) . . ?
O42B C41 C43 123(3) . . ?
O42B C41 C44B 101(3) . . ?
C42 C41 O42A 99.9(16) . . ?
C42 C41 C43 114.3(17) . . ?
C42 C41 C44A 117.8(19) . . ?
C42 C41 C44B 91(3) . . ?
C43 C41 C44B 101(3) . . ?
C44A C41 C43 112.0(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
O43A C45 C46 109(2) . . ?
O43A C45 C47 121(2) . . ?
O43A C45 C48 98(2) . . ?
C46 C45 O43B 96(3) . . ?
C46 C45 C47 113.6(19) . . ?
C46 C45 C48 108.4(18) . . ?
C47 C45 O43B 87(2) . . ?
C47 C45 C48 105.3(15) . . ?
C48 C45 O43B 145(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 112.7(18) . . ?
O44 C49 C51 109(2) . . ?
O44 C49 C52 103.5(17) . . ?
C50 C49 C52 112(2) . . ?
C51 C49 C50 112(2) . . ?
C51 C49 C52 107(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 96(3) . . ?
C63 C61 O62 114(2) . . ?
C63 C61 C62 106(3) . . ?
C63 C61 C64 113(3) . . ?
C64 C61 O62 117(3) . . ?
C64 C61 C62 109(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H1C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H1C C63 H63A 109.5 . . ?
H1C C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 114(3) . . ?
O63 C65 C67 111(3) . . ?
O63 C65 C68 114(2) . . ?
C66 C65 C67 97(2) . . ?
C68 C65 C66 116(3) . . ?
C68 C65 C67 103(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 105.6(18) . . ?
O64 C69 C71 106.1(19) . . ?
O64 C69 C72 115(2) . . ?
C70 C69 C71 109(2) . . ?
C72 C69 C70 110.6(19) . . ?
C72 C69 C71 110(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 111.5(18) . . ?
O82 C81 C83 109(2) . . ?
O82 C81 C84 103.7(18) . . ?
C82 C81 C84 109(2) . . ?
C83 C81 C82 115(2) . . ?
C83 C81 C84 108(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 105.2(15) . . ?
O83 C85 C87 109.4(16) . . ?
C86 C85 C87 107.6(19) . . ?
C88 C85 O83 110.0(19) . . ?
C88 C85 C86 111.0(19) . . ?
C88 C85 C87 113(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 107(2) . . ?
O84 C89 C91 113.4(19) . . ?
O84 C89 C92 106(2) . . ?
C91 C89 C90 108(2) . . ?
C91 C89 C92 118(2) . . ?
C92 C89 C90 104(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 114.4(16) . . ?
O102 C101 C103 110.0(16) . . ?
O102 C101 C104 105.6(19) . . ?
C103 C101 C102 110.2(19) . . ?
C103 C101 C104 104.8(19) . . ?
C104 C101 C102 111.3(18) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C107 103.2(19) . . ?
O103 C105 C108 102.3(19) . . ?
C106 C105 O103 116(2) . . ?
C106 C105 C107 112(2) . . ?
C106 C105 C108 112(2) . . ?
C107 C105 C108 110(2) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 107.8(15) . . ?
O104 C109 C111 110.7(17) . . ?
O104 C109 C112 109.4(17) . . ?
C110 C109 C112 104.0(17) . . ?
C111 C109 C110 115(2) . . ?
C111 C109 C112 109.3(18) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 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
K1 Si1 O2 C1 136.1(12) . . . . ?
K1 Si1 O3 C5 -26.1(15) . . . . ?
K1 Si1 O4 C9 172.7(15) . . . . ?
K1 Si2 O22 C21 -23.6(17) . . . . ?
K1 Si2 O23 C25 171.9(13) . . . . ?
K1 Si2 O24 C29 160.0(11) . . . . ?
K1 Si3 O42A C41 -27(2) . . . . ?
K1 Si3 O42B C41 -144(4) . . . . ?
K1 Si3 O43A C45 146(2) . . . . ?
K1 Si3 O43B C45 12(15) . . . . ?
K1 Si3 O44 C49 -163(2) . . . . ?
K1 O4 C9 C10 -170.8(11) . . . . ?
K1 O4 C9 C11 -48.6(17) . . . . ?
K1 O4 C9 C12 71.3(16) . . . . ?
K1 O23 C25 C26 -145.8(9) . . . . ?
K1 O23 C25 C27 -26.3(14) . . . . ?
K1 O23 C25 C28 93.0(12) . . . . ?
K1 O44 C49 C50 -153.8(17) . . . . ?
K1 O44 C49 C51 81(2) . . . . ?
K1 O44 C49 C52 -33(2) . . . . ?
K2 Si4 O62 C61 14(4) . . . . ?
K2 Si4 O63 C65 -113(4) . . . . ?
K2 Si4 O64 C69 -154(3) . . . . ?
K2 Si5 O81 U2 -125(2) . . . . ?
K2 Si5 O82 C81 144.8(18) . . . . ?
K2 Si5 O83 C85 171(2) . . . . ?
K2 Si5 O84 C89 -21(2) . . . . ?
K2 Si6 O102 C101 154.5(16) . . . . ?
K2 Si6 O103 C105 -24(2) . . . . ?
K2 Si6 O104 C109 -179(2) . . . . ?
K2 O64 C69 C70 83(2) . . . . ?
K2 O64 C69 C71 -33(2) . . . . ?
K2 O64 C69 C72 -154.8(17) . . . . ?
K2 O83 C85 C86 -31(2) . . . . ?
K2 O83 C85 C87 -146.7(14) . . . . ?
K2 O83 C85 C88 88.2(19) . . . . ?
K2 O104 C109 C110 -31(2) . . . . ?
K2 O104 C109 C111 96.2(17) . . . . ?
K2 O104 C109 C112 -143.2(13) . . . . ?
Si1 O2 C1 C2 -126.4(16) . . . . ?
Si1 O2 C1 C3 -1(2) . . . . ?
Si1 O2 C1 C4 116.3(15) . . . . ?
Si1 O3 C5 C6 -114.0(15) . . . . ?
Si1 O3 C5 C7 126.5(14) . . . . ?
Si1 O3 C5 C8 7(2) . . . . ?
Si1 O4 C9 C10 18(2) . . . . ?
Si1 O4 C9 C11 139.9(14) . . . . ?
Si1 O4 C9 C12 -100.2(15) . . . . ?
Si2 O22 C21 C22 -84(2) . . . . ?
Si2 O22 C21 C23 151.1(14) . . . . ?
Si2 O22 C21 C24 34(2) . . . . ?
Si2 O23 C25 C26 43.4(16) . . . . ?
Si2 O23 C25 C27 162.8(10) . . . . ?
Si2 O23 C25 C28 -77.8(15) . . . . ?
Si2 O24 C29 C30 -37(2) . . . . ?
Si2 O24 C29 C31 -157.9(13) . . . . ?
Si2 O24 C29 C32 84.0(18) . . . . ?
Si3 O42A C41 C42 154.1(19) . . . . ?
Si3 O42A C41 C43 -89(2) . . . . ?
Si3 O42A C41 C44A 30(3) . . . . ?
Si3 O42B C41 C42 -108(4) . . . . ?
Si3 O42B C41 C43 45(5) . . . . ?
Si3 O42B C41 C44B 156(4) . . . . ?
Si3 O43A C45 C46 -52(3) . . . . ?
Si3 O43A C45 C47 81(3) . . . . ?
Si3 O43A C45 C48 -165(2) . . . . ?
Si3 O43B C45 C46 83(4) . . . . ?
Si3 O43B C45 C47 -163(4) . . . . ?
Si3 O43B C45 C48 -51(6) . . . . ?
Si3 O44 C49 C50 7(3) . . . . ?
Si3 O44 C49 C51 -118(2) . . . . ?
Si3 O44 C49 C52 128(2) . . . . ?
Si4 O62 C61 C62 155.5(19) . . . . ?
Si4 O62 C61 C63 44(4) . . . . ?
Si4 O62 C61 C64 -89(3) . . . . ?
Si4 O63 C65 C66 179(3) . . . . ?
Si4 O63 C65 C67 -73(4) . . . . ?
Si4 O63 C65 C68 42(6) . . . . ?
Si4 O64 C69 C70 -127(2) . . . . ?
Si4 O64 C69 C71 117(2) . . . . ?
Si4 O64 C69 C72 -5(4) . . . . ?
Si5 O82 C81 C82 -21(3) . . . . ?
Si5 O82 C81 C83 -149.3(19) . . . . ?
Si5 O82 C81 C84 96(2) . . . . ?
Si5 O83 C85 C86 158.9(15) . . . . ?
Si5 O83 C85 C87 44(3) . . . . ?
Si5 O83 C85 C88 -81(2) . . . . ?
Si5 O84 C89 C90 -110(2) . . . . ?
Si5 O84 C89 C91 9(3) . . . . ?
Si5 O84 C89 C92 139.3(18) . . . . ?
Si6 O102 C101 C102 -31(3) . . . . ?
Si6 O102 C101 C103 94(2) . . . . ?
Si6 O102 C101 C104 -153.5(17) . . . . ?
Si6 O103 C105 C106 35(3) . . . . ?
Si6 O103 C105 C107 -88(2) . . . . ?
Si6 O103 C105 C108 157.8(17) . . . . ?
Si6 O104 C109 C110 147.9(16) . . . . ?
Si6 O104 C109 C111 -85(2) . . . . ?
Si6 O104 C109 C112 35(3) . . . . ?
O1 Si1 O2 C1 73.2(14) . . . . ?
O1 Si1 O3 C5 38.5(15) . . . . ?
O1 Si1 O4 K1 -2.5(5) . . . . ?
O1 Si1 O4 C9 170.2(13) . . . . ?
O2 Si1 O1 K1 117.2(5) . . . . ?
O2 Si1 O3 C5 165.4(13) . . . . ?
O2 Si1 O4 K1 -122.1(5) . . . . ?
O2 Si1 O4 C9 50.6(14) . . . . ?
O3 Si1 O1 K1 -119.2(5) . . . . ?
O3 Si1 O2 C1 -55.0(14) . . . . ?
O3 Si1 O4 K1 122.0(5) . . . . ?
O3 Si1 O4 C9 -65.3(14) . . . . ?
O4 Si1 O1 K1 2.3(5) . . . . ?
O4 Si1 O2 C1 -173.6(13) . . . . ?
O4 Si1 O3 C5 -78.9(14) . . . . ?
O21 Si2 O22 C21 42.3(17) . . . . ?
O21 Si2 O23 K1 -4.3(5) . . . . ?
O21 Si2 O23 C25 167.6(11) . . . . ?
O21 Si2 O24 C29 93.8(13) . . . . ?
O22 Si2 O21 K1 -118.8(5) . . . . ?
O22 Si2 O23 K1 119.4(5) . . . . ?
O22 Si2 O23 C25 -68.7(12) . . . . ?
O22 Si2 O24 C29 -33.1(14) . . . . ?
O23 Si2 O21 K1 3.7(5) . . . . ?
O23 Si2 O22 C21 -75.5(16) . . . . ?
O23 Si2 O24 C29 -152.6(13) . . . . ?
O24 Si2 O21 K1 118.4(5) . . . . ?
O24 Si2 O22 C21 169.6(15) . . . . ?
O24 Si2 O23 K1 -125.3(5) . . . . ?
O24 Si2 O23 C25 46.6(12) . . . . ?
O41 Si3 O42A C41 43(2) . . . . ?
O41 Si3 O42B C41 -88(4) . . . . ?
O41 Si3 O43A C45 80(2) . . . . ?
O41 Si3 O43B C45 -70(5) . . . . ?
O41 Si3 O44 K1 -16.1(8) . . . . ?
O41 Si3 O44 C49 -179(2) . . . . ?
O42A Si3 O41 K1 -118.0(9) . . . . ?
O42A Si3 O43A C45 -52(3) . . . . ?
O42A Si3 O44 K1 117.9(8) . . . . ?
O42A Si3 O44 C49 -45(2) . . . . ?
O42B Si3 O41 K1 -80.4(15) . . . . ?
O42B Si3 O43B C45 178(4) . . . . ?
O42B Si3 O44 K1 86.5(13) . . . . ?
O42B Si3 O44 C49 -77(2) . . . . ?
O43A Si3 O41 K1 117.1(10) . . . . ?
O43A Si3 O42A C41 172(2) . . . . ?
O43A Si3 O44 K1 -132.0(9) . . . . ?
O43A Si3 O44 C49 65(2) . . . . ?
O43B Si3 O41 K1 167(3) . . . . ?
O43B Si3 O42B C41 38(5) . . . . ?
O43B Si3 O44 K1 -167(2) . . . . ?
O43B Si3 O44 C49 30(3) . . . . ?
O44 Si3 O41 K1 14.3(7) . . . . ?
O44 Si3 O42A C41 -84(2) . . . . ?
O44 Si3 O42B C41 166(4) . . . . ?
O44 Si3 O43A C45 -171(2) . . . . ?
O44 Si3 O43B C45 77(5) . . . . ?
O61 Si4 O62 C61 -56(3) . . . . ?
O61 Si4 O63 C65 -52(4) . . . . ?
O61 Si4 O64 K2 -21.7(8) . . . . ?
O61 Si4 O64 C69 -176(2) . . . . ?
O62 Si4 O61 K2 159.2(9) . . . . ?
O62 Si4 O63 C65 70(4) . . . . ?
O62 Si4 O64 K2 -158.2(9) . . . . ?
O62 Si4 O64 C69 48(3) . . . . ?
O63 Si4 O61 K2 -90.7(10) . . . . ?
O63 Si4 O62 C61 -175(2) . . . . ?
O63 Si4 O64 K2 96.2(9) . . . . ?
O63 Si4 O64 C69 -58(2) . . . . ?
O64 Si4 O61 K2 19.6(8) . . . . ?
O64 Si4 O62 C61 77(2) . . . . ?
O64 Si4 O63 C65 -165(4) . . . . ?
O81 Si5 O82 C81 82(2) . . . . ?
O81 Si5 O83 K2 -6.4(7) . . . . ?
O81 Si5 O83 C85 164.9(17) . . . . ?
O81 Si5 O84 C89 40(2) . . . . ?
O82 Si5 O81 U2 -4(2) . . . . ?
O82 Si5 O81 K2 120.9(6) . . . . ?
O82 Si5 O83 K2 -126.9(7) . . . . ?
O82 Si5 O83 C85 44.4(19) . . . . ?
O82 Si5 O84 C89 168.4(17) . . . . ?
O83 Si5 O81 U2 -119(2) . . . . ?
O83 Si5 O81 K2 5.9(6) . . . . ?
O83 Si5 O82 C81 -164.8(19) . . . . ?
O83 Si5 O84 C89 -75.4(19) . . . . ?
O84 Si5 O81 U2 120(2) . . . . ?
O84 Si5 O81 K2 -114.5(6) . . . . ?
O84 Si5 O82 C81 -46(2) . . . . ?
O84 Si5 O83 K2 116.2(7) . . . . ?
O84 Si5 O83 C85 -72.5(19) . . . . ?
O101 Si6 O102 C101 89.0(19) . . . . ?
O101 Si6 O103 C105 45(2) . . . . ?
O101 Si6 O104 K2 -9.3(7) . . . . ?
O101 Si6 O104 C109 171.9(18) . . . . ?
O102 Si6 O101 K2 119.5(6) . . . . ?
O102 Si6 O103 C105 168.0(19) . . . . ?
O102 Si6 O104 K2 -126.4(7) . . . . ?
O102 Si6 O104 C109 55(2) . . . . ?
O103 Si6 O101 K2 -121.6(7) . . . . ?
O103 Si6 O102 C101 -37(2) . . . . ?
O103 Si6 O104 K2 120.5(7) . . . . ?
O103 Si6 O104 C109 -58(2) . . . . ?
O104 Si6 O101 K2 8.2(6) . . . . ?
O104 Si6 O102 C101 -157.9(18) . . . . ?
O104 Si6 O103 C105 -80(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.313 -0.029 0.241 330.8 52.6 ?
2 -0.313 0.471 0.759 330.8 51.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.138
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_lb1156b
_database_code_depnum_ccdc_archive 'CCDC 2072158'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H97 Cl O14 Si3 U'
_chemical_formula_sum            'C44 H97 Cl O14 Si3 U'
_chemical_formula_weight         1207.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H105 O15 Si3 Cl1 U1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.6881(3)
_cell_length_b                   14.15493(12)
_cell_length_c                   38.5283(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.2905(11)
_cell_angle_gamma                90
_cell_volume                     12855.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    58783
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      31.3720
_cell_measurement_theta_min      2.9580
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1700
1 0 0 0.2617
2 0 -3 0.2297
-2 0 3 0.1726
1 0 -1 0.2465
1 1 -3 0.2341
-1 -1 3 0.2383
-1 -1 0 0.3317
1 2 -3 0.2558
-1 -2 3 0.2626
-8 2 -47 0.1843
3 -8 46 0.1929
16 13 25 0.2793
11 2 44 0.2364
-16 -17 -9 0.3305
4 10 43 0.2542
7 -16 27 0.2042
8 -12 37 0.2008
-1 -16 -31 0.3295
18 -17 0 0.2039
-15 17 24 0.2507
-18 17 0 0.2562
-2 7 50 0.2229
9 -4 45 0.2159
17 -14 20 0.2015
-1 -5 -50 0.2188
1 3 -52 0.1498
-11 -3 54 0.1903
-31 -3 36 0.1766
31 3 -38 0.2415
22 9 21 0.2716
23 -14 -4 0.2117
22 -13 13 0.2131
-18 13 37 0.2326
-23 14 -2 0.2490
4 -2 -53 0.1679
29 -10 -28 0.2281
27 -9 8 0.2341
-15 5 52 0.1962
-22 8 45 0.1980
-30 10 10 0.2349
0 20 1 0.2680
-3 19 -17 0.2610

_exptl_crystal_size_max          0.662
_exptl_crystal_size_mid          0.479
_exptl_crystal_size_min          0.365
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 0.0001 0.9999 -0.0269 -0.0139 0.0036
1.0006 0.0001 -0.0004 0.0221 0.0139 0.0151
1.9997 -0.0005 -2.9992 0.0587 0.0279 -0.0258
-1.9997 0.0005 2.9992 -0.0587 -0.0279 0.0258
1.0001 -0.0001 -0.9999 0.0269 0.0139 -0.0036
0.9996 0.9993 -2.9993 0.0131 0.0579 -0.0469
-0.9996 -0.9993 2.9993 -0.0131 -0.0579 0.0469
-1.0011 -0.9999 0.0009 0.0014 -0.0577 -0.0091
1.0002 1.9992 -2.9998 -0.0103 0.1017 -0.0529
-1.0002 -1.9992 2.9998 0.0103 -0.1017 0.0529
-7.6840 2.3865 -46.6404 0.0010 0.0013 -1.0000
2.7297 -7.9868 46.0880 0.0240 -0.3156 0.9486
16.0711 12.5627 24.9638 -0.0619 0.7721 0.6325
10.9706 2.0963 43.8330 -0.0202 0.2410 0.9703
-16.1275 -16.5427 -8.7769 0.0756 -0.9485 -0.3076
4.4817 9.8629 42.5219 -0.3395 0.4918 0.8018
7.4284 -15.6522 26.7389 0.4019 -0.5853 0.7042
8.1045 -11.6113 36.6432 0.2737 -0.3994 0.8750
-1.3431 -15.9471 -30.5006 0.4934 -0.7160 -0.4939
18.0298 -16.7546 0.0102 0.7916 -0.4849 0.3717
-15.3696 16.7173 23.7769 -0.8476 0.5185 0.1123
-18.0208 16.7867 0.3854 -0.7941 0.4864 -0.3644
-1.5431 6.5207 49.6921 -0.4288 0.2612 0.8648
9.2443 -4.0250 44.6055 0.0819 -0.0514 0.9953
17.0245 -13.8174 19.5764 0.6053 -0.3713 0.7040
-0.5422 -4.6348 -50.1996 0.3409 -0.2074 -0.9169
1.2362 2.8371 -51.8857 0.2127 0.1451 -0.9663
-11.0304 -3.1514 53.6351 -0.4300 -0.2948 0.8534
-31.3885 -2.6483 35.9138 -0.8049 -0.5537 0.2134
30.6326 2.7341 -37.8116 0.7954 0.5471 -0.2607
22.3913 9.3832 20.9546 0.1717 0.7205 0.6718
23.4456 -14.4911 -3.8680 0.8768 -0.3103 0.3673
21.8657 -12.6877 13.0716 0.7172 -0.2543 0.6488
-18.3089 12.9945 36.8719 -0.8886 0.3136 0.3346
-23.1716 14.0239 -2.1857 -0.8304 0.2940 -0.4734
3.9456 -1.5265 -53.2197 0.3815 -0.0087 -0.9243
28.8241 -9.7341 -27.6799 0.9994 -0.0255 -0.0243
27.4942 -9.1487 8.3235 0.7813 -0.0207 0.6238
-14.9431 5.1934 51.8034 -0.7035 0.0171 0.7104
-22.1704 7.5805 45.0899 -0.8865 0.0221 0.4622
-29.9355 10.0342 9.5724 -0.9430 0.0245 -0.3320
-0.1490 19.9520 0.5375 -0.4749 0.8730 -0.1115
-2.9785 18.6408 -16.5592 -0.4234 0.7774 -0.4652

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            166080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.024
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  52.00   1.00   18.00    --   19.91 -19.00 -83.00  103
  2  ω     16.00 100.00   1.00   18.00    --   19.91  19.00  84.00   84
  3  ω    -22.00  60.00   1.00   18.00    --  -20.06  19.00  84.00   82
  4  ω    -93.00 -65.00   1.00   18.00    --  -20.06 -19.00 -83.00   28
  5  ω    -38.00  20.00   1.00   18.00    --   19.91 -77.00 -90.00   58
  6  ω     23.00  49.00   1.00   18.00    --   19.91 -77.00 -90.00   26
  7  ω      1.00  93.00   1.00   18.00    --   19.91  57.00   0.00   92
  8  ω    -92.00 -59.00   1.00   18.00    --  -20.06 150.00-110.76   33
  9  ω    -28.00  49.00   1.00   18.00    --  -20.06  38.00 150.00   77
 10  ω    -42.00  10.00   1.00   18.00    --  -20.06 -77.00 150.00   52
 11  ω    -38.00  13.00   1.00   18.00    --  -20.06 -77.00  30.00   51
 12  ω    -39.00  12.00   1.00   18.00    --  -20.06 -77.00  90.00   51
 13  ω   -109.00 -61.00   1.00   18.00    --  -20.06-178.00  90.00   48
 14  ω    -77.00 -40.00   1.00   18.00    --  -20.06 126.00  38.06   37
 15  ω    -39.00  11.00   1.00   18.00    --  -20.06 -77.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220675000
_diffrn_orient_matrix_UB_12      -0.0235053000
_diffrn_orient_matrix_UB_13      -0.0048591000
_diffrn_orient_matrix_UB_21      0.0138619000
_diffrn_orient_matrix_UB_22      0.0438587000
_diffrn_orient_matrix_UB_23      -0.0000677000
_diffrn_orient_matrix_UB_31      0.0150514000
_diffrn_orient_matrix_UB_32      -0.0059768000
_diffrn_orient_matrix_UB_33      0.0186551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                40134
_reflns_number_total             43877
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -2.753
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.244(4)
_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     1381
_refine_ls_number_reflns         43877
_refine_ls_number_restraints     1525
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.065
_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)+(0.0477P)²+22.6682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.756(4)
 0.244(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C50-C45 \\sim C46-C45 \\sim C49-C45 \\sim C48-C45 \\sim C51-C45 \\sim C47-C45
 with sigma of 0.02
 C46-C47 \\sim C46-C48 \\sim C47-C48 \\sim C49-C50 \\sim C49-C51 \\sim C50-C51
 with sigma of 0.02
 C154-C153 \\sim C155-C153
 with sigma of 0.02
 C112-C111 \\sim C113-C110 \\sim C114-C109
 with sigma of 0.02
 C160-C156 \\sim C157-C156 \\sim C158-C157 \\sim C161-C160 \\sim C159-C158
\\sim C161-C159
 with sigma of 0.02
 C146-C145 \\sim C149-C145 \\sim C150-C149 \\sim C147-C146 \\sim C150-C148
\\sim C148-C147
 with sigma of 0.02
 C102-C105 \\sim C104-C106 \\sim C103-C107
 with sigma of 0.02
 Si6-O107 \\sim Si6-O104 \\sim Si6-O103 \\sim Si6-O106 \\sim Si6-O102 \\sim
Si6-O105
 with sigma of 0.02
 O123-C154 \\sim O123-C155
 with sigma of 0.02
 O107-C115 \\sim O104-C115 \\sim O103-C108 \\sim O106-C108 \\sim O102-C101
\\sim O105-C101
 with sigma of 0.02
 C112-C113 \\sim C113-C114 \\sim C112-C114
 with sigma of 0.02
 C111-C110 \\sim C110-C109 \\sim C109-C111
 with sigma of 0.02
 C105-C106 \\sim C106-C107 \\sim C105-C107
 with sigma of 0.02
 C102-C104 \\sim C104-C103 \\sim C102-C103
 with sigma of 0.02
 C121-C119 \\sim C119-C120 \\sim C121-C120
 with sigma of 0.02
 C102-C101 \\sim C104-C101 \\sim C105-C101 \\sim C103-C101 \\sim C107-C101
\\sim C106-C101 \\sim C112-
 C108 \\sim C111-C108 \\sim C113-C108 \\sim C110-C108 \\sim C109-C108 \\sim
C114-C108 \\sim C119-C115 ~
 C116-C115 \\sim C118-C115 \\sim C121-C115 \\sim C117-C115 \\sim C120-C115
 with sigma of 0.02
 C118-C117 \\sim C117-C116 \\sim C116-C118
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C156 \\sim C157 \\sim C160 \\sim C158 \\sim C161: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C118) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O105)=Sof(O106)=Sof(O107)=Sof(C105)=Sof(H10J)=Sof(H10K)=Sof(H10L)=
 Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=
 Sof(H10R)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C113)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C114)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C119)=
 Sof(H11Y)=Sof(HC)=Sof(HD)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C121)=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(O102)=Sof(O103)=Sof(O104)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C103)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C104)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C109)=Sof(H10S)=Sof(H10T)=Sof(H10U)=Sof(C110)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C116)=
 Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C117)=Sof(H11S)=Sof(H11T)=Sof(H11U)=
 Sof(C118)=Sof(H11V)=Sof(H11W)=Sof(H11X)=FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(H15G)=Sof(H15H)=Sof(C155)=Sof(H15K)=Sof(H15L)=1-FVAR(3)
 Sof(H15E)=Sof(H15F)=Sof(C154)=Sof(H15I)=Sof(H15J)=FVAR(3)
 Sof(H14K)=Sof(H14L)=Sof(H14S)=Sof(H14T)=Sof(C149)=Sof(H14U)=Sof(H14V)=
 Sof(C150)=Sof(H15Y)=Sof(HB)=1-FVAR(4)
 Sof(H14I)=Sof(H14J)=Sof(C146)=Sof(H14M)=Sof(H14N)=Sof(C147)=Sof(H14O)=
 Sof(H14P)=Sof(H14Q)=Sof(H14R)=FVAR(4)
 Sof(H15O)=Sof(H15P)=Sof(H15W)=Sof(H15X)=Sof(C160)=Sof(H16A)=Sof(H16B)=
 Sof(C161)=Sof(H16C)=Sof(H16D)=1-FVAR(5)
 Sof(H15M)=Sof(H15N)=Sof(C157)=Sof(H15Q)=Sof(H15R)=Sof(C158)=Sof(H15S)=
 Sof(H15T)=Sof(H15U)=Sof(H15V)=FVAR(5)
 Fixed X: U1(0.382529) U2(0.64505)
 Fixed Y: U1(0.77998) U2(0.60742)
 Fixed Z: U1(0.596459) U2(0.40214)
7.a Secondary CH2 refined with riding coordinates:
 C141(H14A,H14B), C142(H14C,H14D), C143(H14E,H14F), C144(H14G,H14H), C145(H14I,
 H14J), C145(H14K,H14L), C146(H14M,H14N), C147(H14O,H14P), C148(H14Q,H14R),
 C148(H14S,H14T), C149(H14U,H14V), C150(H15Y,HB), C151(H15A,H15B), C152(H15C,
 H15D), C153(H15E,H15F), C153(H15G,H15H), C154(H15I,H15J), C155(H15K,H15L),
 C156(H15M,H15N), C156(H15O,H15P), C157(H15Q,H15R), C158(H15S,H15T), C159(H15U,
 H15V), C159(H15W,H15X), C160(H16A,H16B), C161(H16C,H16D)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10V,H10W,H10X), C11(H11Z,H,HA), C12(H12G,H12H,
 H12I), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C109(H10S,H10T,H10U), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,
 H11N,H11O), C116(H11P,H11Q,H11R), C117(H11S,H11T,H11U), C118(H11V,H11W,H11X),
 C119(H11Y,HC,HD), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.382529 0.779980 0.596459 0.01858(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43524(8) 0.77786(13) 0.54463(5) 0.0339(3) Uani 1 1 d . . . . .
Si1 Si 0.51514(7) 0.87104(12) 0.66297(5) 0.0219(3) Uani 1 1 d . . . . .
Si2 Si 0.27598(8) 0.86056(12) 0.64080(5) 0.0225(3) Uani 1 1 d . . . . .
Si3 Si 0.36932(8) 0.51865(12) 0.60296(5) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.45793(18) 0.8243(3) 0.63628(11) 0.0233(8) Uani 1 1 d . . . . .
O2 O 0.5151(2) 0.8808(3) 0.70485(13) 0.0263(9) Uani 1 1 d . . . . .
O3 O 0.5176(2) 0.9783(3) 0.64818(13) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.5715(2) 0.8104(3) 0.66434(13) 0.0293(9) Uani 1 1 d . . . . .
O21 O 0.32233(19) 0.8123(3) 0.62447(12) 0.0243(8) Uani 1 1 d . . . . .
O22 O 0.2853(2) 0.9728(3) 0.64823(13) 0.0300(9) Uani 1 1 d . . . . .
O23 O 0.2751(2) 0.8124(3) 0.67872(12) 0.0282(9) Uani 1 1 d . . . . .
O24 O 0.2155(2) 0.8500(4) 0.60894(13) 0.0307(9) Uani 1 1 d . . . . .
O41 O 0.3823(2) 0.6285(3) 0.60249(12) 0.0246(9) Uani 1 1 d . . . . .
O42 O 0.3856(2) 0.4749(3) 0.64373(13) 0.0322(10) Uani 1 1 d . . . . .
O43 O 0.3010(2) 0.5069(4) 0.58548(15) 0.0360(10) Uani 1 1 d . . . . .
O44 O 0.4042(2) 0.4555(3) 0.58200(14) 0.0352(10) Uani 1 1 d . . . . .
O121 O 0.3611(2) 0.9453(3) 0.57525(14) 0.0334(10) Uani 1 1 d . . . . .
O122 O 0.2986(2) 0.7599(4) 0.54210(12) 0.0301(9) Uani 1 1 d . . . . .
C1 C 0.5274(3) 0.8146(5) 0.73449(18) 0.0328(12) Uani 1 1 d . . . . .
C2 C 0.5017(4) 0.7183(5) 0.7209(2) 0.0415(17) Uani 1 1 d . . . . .
H2A H 0.460967 0.725432 0.708784 0.062 Uiso 1 1 calc R U . . .
H2B H 0.507520 0.675011 0.741543 0.062 Uiso 1 1 calc R U . . .
H2C H 0.520151 0.692643 0.703655 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5901(4) 0.8077(6) 0.7507(3) 0.0511(19) Uani 1 1 d . . . . .
H3A H 0.607168 0.785637 0.732277 0.077 Uiso 1 1 calc R U . . .
H3B H 0.598868 0.763049 0.771077 0.077 Uiso 1 1 calc R U . . .
H3C H 0.605412 0.870071 0.759545 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4997(5) 0.8555(7) 0.7618(2) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.514612 0.919073 0.768939 0.088 Uiso 1 1 calc R U . . .
H4B H 0.508316 0.814871 0.783388 0.088 Uiso 1 1 calc R U . . .
H4C H 0.458555 0.858714 0.750696 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5519(4) 1.0581(5) 0.6652(2) 0.0395(14) Uani 1 1 d . . . . .
C6 C 0.5253(5) 1.1033(6) 0.6925(3) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.523471 1.056417 0.710863 0.080 Uiso 1 1 calc R U . . .
H6B H 0.486895 1.125201 0.679692 0.080 Uiso 1 1 calc R U . . .
H6C H 0.548491 1.156986 0.704412 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6130(4) 1.0272(7) 0.6844(3) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.637621 1.082916 0.690076 0.079 Uiso 1 1 calc R U . . .
H7B H 0.626126 0.984809 0.668478 0.079 Uiso 1 1 calc R U . . .
H7C H 0.614308 0.994051 0.706989 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5507(5) 1.1268(7) 0.6347(3) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.511453 1.146219 0.622730 0.093 Uiso 1 1 calc R U . . .
H8B H 0.566200 1.095993 0.616944 0.093 Uiso 1 1 calc R U . . .
H8C H 0.573577 1.182498 0.644710 0.093 Uiso 1 1 calc R U . . .
C9 C 0.5921(3) 0.7680(5) 0.6362(2) 0.0357(13) Uani 1 1 d . . . . .
C10 C 0.5624(4) 0.6751(6) 0.6249(3) 0.0466(19) Uani 1 1 d . . . . .
H10V H 0.522022 0.686386 0.612906 0.070 Uiso 1 1 calc R U . . .
H10W H 0.566720 0.635607 0.646506 0.070 Uiso 1 1 calc R U . . .
H10X H 0.579163 0.642688 0.608125 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5822(4) 0.8351(7) 0.6043(2) 0.0447(16) Uani 1 1 d . . . . .
H11Z H 0.601249 0.810889 0.587114 0.067 Uiso 1 1 calc R U . . .
H H 0.597463 0.897506 0.612988 0.067 Uiso 1 1 calc R U . . .
HA H 0.541364 0.840321 0.592016 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6548(3) 0.7515(7) 0.6536(3) 0.0488(18) Uani 1 1 d . . . . .
H12G H 0.660460 0.714316 0.675830 0.073 Uiso 1 1 calc R U . . .
H12H H 0.674193 0.812342 0.659533 0.073 Uiso 1 1 calc R U . . .
H12I H 0.670267 0.716969 0.636609 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3254(3) 1.0232(5) 0.6775(2) 0.0336(13) Uani 1 1 d . . . . .
C22 C 0.3294(6) 1.1228(6) 0.6628(3) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.335661 1.118406 0.638938 0.092 Uiso 1 1 calc R U . . .
H22B H 0.361134 1.156765 0.679620 0.092 Uiso 1 1 calc R U . . .
H22C H 0.294017 1.157018 0.660586 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3819(4) 0.9756(8) 0.6877(3) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.376648 0.907433 0.683550 0.100 Uiso 1 1 calc R U . . .
H23B H 0.401643 0.987287 0.713424 0.100 Uiso 1 1 calc R U . . .
H23C H 0.404544 1.000740 0.672773 0.100 Uiso 1 1 calc R U . . .
C24 C 0.3006(5) 1.0288(8) 0.7093(3) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.263776 1.060856 0.701414 0.088 Uiso 1 1 calc R U . . .
H24B H 0.326453 1.064282 0.729264 0.088 Uiso 1 1 calc R U . . .
H24C H 0.295583 0.964836 0.717578 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2768(3) 0.7140(5) 0.6897(2) 0.0324(12) Uani 1 1 d . . . . .
C26 C 0.2523(5) 0.7102(6) 0.7212(3) 0.051(2) Uani 1 1 d . . . . .
H26A H 0.212381 0.729580 0.712941 0.076 Uiso 1 1 calc R U . . .
H26B H 0.273519 0.753041 0.740454 0.076 Uiso 1 1 calc R U . . .
H26C H 0.255010 0.645594 0.730703 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2423(5) 0.6535(6) 0.6587(3) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.241032 0.588540 0.667151 0.078 Uiso 1 1 calc R U . . .
H27B H 0.259823 0.654229 0.638939 0.078 Uiso 1 1 calc R U . . .
H27C H 0.203625 0.678642 0.649745 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3388(4) 0.6835(7) 0.7013(3) 0.062(3) Uani 1 1 d . . . . .
H28A H 0.361699 0.730196 0.718215 0.092 Uiso 1 1 calc R U . . .
H28B H 0.352229 0.678789 0.679874 0.092 Uiso 1 1 calc R U . . .
H28C H 0.342445 0.621826 0.713387 0.092 Uiso 1 1 calc R U . . .
C29 C 0.1608(3) 0.8948(6) 0.6036(2) 0.0373(14) Uani 1 1 d . . . . .
C30 C 0.1589(4) 0.9831(7) 0.5822(3) 0.0487(19) Uani 1 1 d . . . . .
H30A H 0.120374 1.009171 0.575321 0.073 Uiso 1 1 calc R U . . .
H30B H 0.169562 0.968832 0.560194 0.073 Uiso 1 1 calc R U . . .
H30C H 0.185452 1.029385 0.596923 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1503(4) 0.9144(8) 0.6398(3) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.180435 0.955145 0.654572 0.086 Uiso 1 1 calc R U . . .
H31B H 0.149986 0.854625 0.652569 0.086 Uiso 1 1 calc R U . . .
H31C H 0.113552 0.945993 0.635550 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1185(4) 0.8203(7) 0.5829(3) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.080053 0.838419 0.582640 0.079 Uiso 1 1 calc R U . . .
H32B H 0.128053 0.758907 0.594862 0.079 Uiso 1 1 calc R U . . .
H32C H 0.120240 0.816006 0.557844 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4376(4) 0.4414(6) 0.6673(2) 0.0448(15) Uani 1 1 d . . . . .
C42 C 0.4875(4) 0.4987(7) 0.6626(2) 0.0475(18) Uani 1 1 d . . . . .
H42A H 0.479106 0.566297 0.663036 0.071 Uiso 1 1 calc R U . . .
H42B H 0.493618 0.482653 0.639302 0.071 Uiso 1 1 calc R U . . .
H42C H 0.521766 0.483898 0.682458 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4334(5) 0.4567(9) 0.7055(3) 0.067(3) Uani 1 1 d . . . . .
H43A H 0.468422 0.434852 0.723288 0.100 Uiso 1 1 calc R U . . .
H43B H 0.401129 0.420877 0.708510 0.100 Uiso 1 1 calc R U . . .
H43C H 0.427990 0.524033 0.709275 0.100 Uiso 1 1 calc R U . . .
C44 C 0.4439(5) 0.3374(7) 0.6593(4) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.449068 0.330844 0.635143 0.108 Uiso 1 1 calc R U . . .
H44B H 0.409641 0.303178 0.659884 0.108 Uiso 1 1 calc R U . . .
H44C H 0.476877 0.311165 0.677635 0.108 Uiso 1 1 calc R U . . .
C45 C 0.2633(4) 0.4275(6) 0.5826(2) 0.0523(18) Uani 1 1 d D . . . .
C46 C 0.2389(11) 0.4305(17) 0.6117(6) 0.068(5) Uani 0.53(3) 1 d D . P A 1
H46A H 0.223112 0.493514 0.612934 0.101 Uiso 0.53(3) 1 calc R U P A 1
H46B H 0.268163 0.416838 0.634630 0.101 Uiso 0.53(3) 1 calc R U P A 1
H46C H 0.208636 0.383283 0.607579 0.101 Uiso 0.53(3) 1 calc R U P A 1
C47 C 0.2212(11) 0.4360(19) 0.5451(6) 0.087(7) Uani 0.53(3) 1 d D . P A 1
H47A H 0.188708 0.394561 0.543464 0.130 Uiso 0.53(3) 1 calc R U P A 1
H47B H 0.239397 0.417384 0.526789 0.130 Uiso 0.53(3) 1 calc R U P A 1
H47C H 0.208119 0.501553 0.540904 0.130 Uiso 0.53(3) 1 calc R U P A 1
C48 C 0.2951(11) 0.3342(13) 0.5822(8) 0.071(6) Uani 0.53(3) 1 d D . P A 1
H48A H 0.326529 0.328544 0.604699 0.107 Uiso 0.53(3) 1 calc R U P A 1
H48B H 0.310076 0.333544 0.561309 0.107 Uiso 0.53(3) 1 calc R U P A 1
H48C H 0.268956 0.281047 0.580317 0.107 Uiso 0.53(3) 1 calc R U P A 1
C49 C 0.2637(12) 0.398(2) 0.6206(5) 0.065(5) Uani 0.47(3) 1 d D . P A 2
H49A H 0.256882 0.453362 0.634003 0.097 Uiso 0.47(3) 1 calc R U P A 2
H49B H 0.300654 0.370383 0.633468 0.097 Uiso 0.47(3) 1 calc R U P A 2
H49C H 0.233828 0.351059 0.618950 0.097 Uiso 0.47(3) 1 calc R U P A 2
C50 C 0.2046(7) 0.4662(18) 0.5649(9) 0.077(7) Uani 0.47(3) 1 d D . P A 2
H50A H 0.176237 0.421029 0.567941 0.115 Uiso 0.47(3) 1 calc R U P A 2
H50B H 0.199191 0.476245 0.538898 0.115 Uiso 0.47(3) 1 calc R U P A 2
H50C H 0.200091 0.526369 0.576296 0.115 Uiso 0.47(3) 1 calc R U P A 2
C51 C 0.2769(15) 0.3496(17) 0.5622(9) 0.085(7) Uani 0.47(3) 1 d D . P A 2
H51A H 0.315213 0.326742 0.574531 0.128 Uiso 0.47(3) 1 calc R U P A 2
H51B H 0.274962 0.371156 0.537666 0.128 Uiso 0.47(3) 1 calc R U P A 2
H51C H 0.249539 0.298375 0.560544 0.128 Uiso 0.47(3) 1 calc R U P A 2
C52 C 0.4166(4) 0.4642(6) 0.5477(2) 0.0389(14) Uani 1 1 d . . . . .
C53 C 0.3688(4) 0.5146(6) 0.5196(2) 0.0458(17) Uani 1 1 d . . . . .
H53A H 0.334024 0.476901 0.514626 0.069 Uiso 1 1 calc R U . . .
H53B H 0.379071 0.522632 0.497063 0.069 Uiso 1 1 calc R U . . .
H53C H 0.362452 0.576674 0.528936 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4229(5) 0.3612(6) 0.5358(3) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.450569 0.327773 0.555579 0.083 Uiso 1 1 calc R U . . .
H54B H 0.435873 0.361417 0.514158 0.083 Uiso 1 1 calc R U . . .
H54C H 0.386091 0.329117 0.530306 0.083 Uiso 1 1 calc R U . . .
C55 C 0.4727(4) 0.5155(6) 0.5545(3) 0.0478(18) Uani 1 1 d . . . . .
H55A H 0.469174 0.579552 0.563282 0.072 Uiso 1 1 calc R U . . .
H55B H 0.482894 0.519082 0.531817 0.072 Uiso 1 1 calc R U . . .
H55C H 0.502229 0.481191 0.572803 0.072 Uiso 1 1 calc R U . . .
C141 C 0.3060(4) 0.9906(6) 0.5637(3) 0.0453(18) Uani 1 1 d . . . . .
H14A H 0.292267 1.004275 0.584809 0.054 Uiso 1 1 calc R U . . .
H14B H 0.277975 0.949842 0.546450 0.054 Uiso 1 1 calc R U . . .
C142 C 0.3151(5) 1.0800(6) 0.5456(3) 0.057(2) Uani 1 1 d . . . . .
H14C H 0.288694 1.129957 0.548409 0.068 Uiso 1 1 calc R U . . .
H14D H 0.309959 1.069719 0.519414 0.068 Uiso 1 1 calc R U . . .
C143 C 0.3752(5) 1.1056(6) 0.5652(3) 0.055(2) Uani 1 1 d . . . . .
H14E H 0.377730 1.139625 0.588095 0.066 Uiso 1 1 calc R U . . .
H14F H 0.391675 1.145569 0.549847 0.066 Uiso 1 1 calc R U . . .
C144 C 0.4049(4) 1.0114(6) 0.5728(3) 0.052(2) Uani 1 1 d . . . . .
H14G H 0.420623 0.993509 0.552909 0.063 Uiso 1 1 calc R U . . .
H14H H 0.436176 1.013254 0.595927 0.063 Uiso 1 1 calc R U . . .
C145 C 0.2479(3) 0.7143(6) 0.54615(19) 0.0360(14) Uani 1 1 d D . . . .
H14I H 0.235062 0.745438 0.565318 0.043 Uiso 0.68(3) 1 calc R U P B 1
H14J H 0.254956 0.646589 0.552260 0.043 Uiso 0.68(3) 1 calc R U P B 1
H14K H 0.223536 0.760877 0.553535 0.043 Uiso 0.32(3) 1 calc R U P B 2
H14L H 0.258317 0.663871 0.564755 0.043 Uiso 0.32(3) 1 calc R U P B 2
C146 C 0.2043(5) 0.7267(14) 0.5088(3) 0.046(4) Uani 0.68(3) 1 d D . P B 1
H14M H 0.184815 0.788453 0.506810 0.055 Uiso 0.68(3) 1 calc R U P B 1
H14N H 0.175625 0.675557 0.503747 0.055 Uiso 0.68(3) 1 calc R U P B 1
C147 C 0.2411(6) 0.7212(14) 0.4828(4) 0.047(4) Uani 0.68(3) 1 d D . P B 1
H14O H 0.251320 0.655169 0.479073 0.056 Uiso 0.68(3) 1 calc R U P B 1
H14P H 0.221833 0.750400 0.458995 0.056 Uiso 0.68(3) 1 calc R U P B 1
C148 C 0.2921(4) 0.7775(7) 0.50363(19) 0.0436(18) Uani 1 1 d D . . . .
H14Q H 0.326335 0.756618 0.497359 0.052 Uiso 0.68(3) 1 calc R U P B 1
H14R H 0.286110 0.845649 0.498004 0.052 Uiso 0.68(3) 1 calc R U P B 1
H14S H 0.318848 0.738446 0.495039 0.052 Uiso 0.32(3) 1 calc R U P B 2
H14T H 0.298539 0.844964 0.499297 0.052 Uiso 0.32(3) 1 calc R U P B 2
C149 C 0.2168(13) 0.6723(19) 0.5086(5) 0.039(5) Uani 0.32(3) 1 d D . P B 2
H14U H 0.232579 0.610172 0.504706 0.047 Uiso 0.32(3) 1 calc R U P B 2
H14V H 0.175500 0.666408 0.504746 0.047 Uiso 0.32(3) 1 calc R U P B 2
C150 C 0.2306(10) 0.749(2) 0.4848(8) 0.043(7) Uani 0.32(3) 1 d D . P B 2
H15Y H 0.204955 0.803796 0.482859 0.051 Uiso 0.32(3) 1 calc R U P B 2
HB H 0.226507 0.724549 0.460072 0.051 Uiso 0.32(3) 1 calc R U P B 2
U2 U 0.645050 0.607420 0.402140 0.01876(4) Uani 1 1 d . . . . .
Cl2 Cl 0.70225(8) 0.48581(12) 0.45409(5) 0.0334(3) Uani 1 1 d . . . . .
Si4 Si 0.60899(8) 0.84590(11) 0.36058(5) 0.0240(3) Uani 1 1 d . . . . .
Si5 Si 0.71405(7) 0.50510(12) 0.33624(5) 0.0225(3) Uani 1 1 d . . . . .
Si6 Si 0.50422(8) 0.50759(13) 0.39573(5) 0.0263(3) Uani 1 1 d D . . . .
O61 O 0.6175(2) 0.7394(3) 0.37573(12) 0.0254(8) Uani 1 1 d . . . . .
O62 O 0.6653(2) 0.8904(3) 0.35378(13) 0.0311(9) Uani 1 1 d . . . . .
O63 O 0.5968(2) 0.9075(3) 0.39294(13) 0.0335(10) Uani 1 1 d . . . . .
O64 O 0.5587(2) 0.8555(3) 0.32264(13) 0.0286(9) Uani 1 1 d . . . . .
O81 O 0.67952(19) 0.5458(3) 0.36269(12) 0.0238(8) Uani 1 1 d . . . . .
O82 O 0.7789(2) 0.5420(4) 0.35351(13) 0.0298(9) Uani 1 1 d . . . . .
O83 O 0.6924(2) 0.5449(3) 0.29489(12) 0.0295(9) Uani 1 1 d . . . . .
O84 O 0.7094(2) 0.3911(3) 0.33281(13) 0.0289(9) Uani 1 1 d . . . . .
O101 O 0.56381(19) 0.5417(3) 0.39237(13) 0.0272(8) Uani 1 1 d . . . . .
O102 O 0.4700(4) 0.4304(7) 0.3682(2) 0.0331(18) Uani 0.543(7) 1 d D . P C 1
O103 O 0.5199(4) 0.4550(6) 0.4365(2) 0.0302(16) Uani 0.543(7) 1 d D . P C 1
O104 O 0.4710(6) 0.6017(11) 0.4018(4) 0.034(2) Uani 0.543(7) 1 d D . P C 1
O105 O 0.4628(4) 0.4984(8) 0.3521(3) 0.0331(19) Uani 0.457(7) 1 d D . P C 2
O106 O 0.5013(5) 0.4070(7) 0.4127(3) 0.0318(19) Uani 0.457(7) 1 d D . P C 2
O107 O 0.4755(7) 0.5940(13) 0.4103(6) 0.035(3) Uani 0.457(7) 1 d D . P C 2
O123 O 0.6273(2) 0.6820(4) 0.45689(14) 0.0377(11) Uani 1 1 d D . . . .
O124 O 0.7331(2) 0.6988(4) 0.42714(14) 0.0350(10) Uani 1 1 d . . . . .
C61 C 0.6903(3) 0.8804(5) 0.3244(2) 0.0347(13) Uani 1 1 d . . . . .
C62 C 0.6888(6) 0.7778(7) 0.3135(4) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.706344 0.739196 0.335036 0.103 Uiso 1 1 calc R U . . .
H62B H 0.709646 0.769653 0.295715 0.103 Uiso 1 1 calc R U . . .
H62C H 0.649288 0.758018 0.302748 0.103 Uiso 1 1 calc R U . . .
C63 C 0.6589(4) 0.9469(9) 0.2940(3) 0.063(3) Uani 1 1 d . . . . .
H63A H 0.618078 0.934283 0.287564 0.095 Uiso 1 1 calc R U . . .
H63B H 0.672125 0.936879 0.272739 0.095 Uiso 1 1 calc R U . . .
H63C H 0.666265 1.012472 0.302301 0.095 Uiso 1 1 calc R U . . .
C64 C 0.7512(4) 0.9137(8) 0.3395(3) 0.056(2) Uani 1 1 d . . . . .
H64A H 0.752195 0.971697 0.353619 0.084 Uiso 1 1 calc R U . . .
H64B H 0.766881 0.926363 0.319441 0.084 Uiso 1 1 calc R U . . .
H64C H 0.773732 0.864681 0.355303 0.084 Uiso 1 1 calc R U . . .
C65 C 0.5944(4) 1.0078(5) 0.3986(2) 0.0412(15) Uani 1 1 d . . . . .
C66 C 0.5570(6) 1.0189(7) 0.4238(3) 0.076(3) Uani 1 1 d . . . . .
H66A H 0.519271 0.992787 0.411894 0.114 Uiso 1 1 calc R U . . .
H66B H 0.553580 1.085996 0.429011 0.114 Uiso 1 1 calc R U . . .
H66C H 0.574239 0.984882 0.446567 0.114 Uiso 1 1 calc R U . . .
C67 C 0.5705(5) 1.0597(5) 0.3635(2) 0.049(2) Uani 1 1 d . . . . .
H67A H 0.592103 1.043448 0.346770 0.073 Uiso 1 1 calc R U . . .
H67B H 0.572884 1.127858 0.368116 0.073 Uiso 1 1 calc R U . . .
H67C H 0.530664 1.041610 0.352727 0.073 Uiso 1 1 calc R U . . .
C68 C 0.6550(5) 1.0412(6) 0.4181(2) 0.059(2) Uani 1 1 d . . . . .
H68A H 0.669026 1.008903 0.441522 0.088 Uiso 1 1 calc R U . . .
H68B H 0.654875 1.109587 0.422033 0.088 Uiso 1 1 calc R U . . .
H68C H 0.679689 1.026475 0.403043 0.088 Uiso 1 1 calc R U . . .
C69 C 0.5033(3) 0.8116(5) 0.3094(2) 0.0344(12) Uani 1 1 d . . . . .
C70 C 0.4773(4) 0.7995(7) 0.3400(2) 0.0476(19) Uani 1 1 d . . . . .
H70A H 0.501547 0.758473 0.358739 0.071 Uiso 1 1 calc R U . . .
H70B H 0.439620 0.770801 0.330536 0.071 Uiso 1 1 calc R U . . .
H70C H 0.473769 0.861332 0.350549 0.071 Uiso 1 1 calc R U . . .
C71 C 0.5117(5) 0.7189(7) 0.2919(3) 0.059(3) Uani 1 1 d . . . . .
H71A H 0.527861 0.731354 0.271962 0.089 Uiso 1 1 calc R U . . .
H71B H 0.475019 0.687040 0.282270 0.089 Uiso 1 1 calc R U . . .
H71C H 0.537557 0.678454 0.310035 0.089 Uiso 1 1 calc R U . . .
C72 C 0.4681(4) 0.8787(7) 0.2810(3) 0.051(2) Uani 1 1 d . . . . .
H72A H 0.465435 0.939801 0.292365 0.077 Uiso 1 1 calc R U . . .
H72B H 0.429999 0.852439 0.270614 0.077 Uiso 1 1 calc R U . . .
H72C H 0.486103 0.887364 0.261743 0.077 Uiso 1 1 calc R U . . .
C81 C 0.8261(3) 0.5425(6) 0.3382(2) 0.0404(14) Uani 1 1 d . . . . .
C82 C 0.8280(4) 0.4518(7) 0.3178(3) 0.0491(18) Uani 1 1 d . . . . .
H82A H 0.834418 0.398431 0.334750 0.074 Uiso 1 1 calc R U . . .
H82B H 0.858899 0.455095 0.306739 0.074 Uiso 1 1 calc R U . . .
H82C H 0.791847 0.443131 0.298764 0.074 Uiso 1 1 calc R U . . .
C83 C 0.8198(4) 0.6271(7) 0.3126(3) 0.058(2) Uani 1 1 d . . . . .
H83A H 0.787558 0.616553 0.290807 0.088 Uiso 1 1 calc R U . . .
H83B H 0.854507 0.634573 0.305480 0.088 Uiso 1 1 calc R U . . .
H83C H 0.813146 0.684422 0.324980 0.088 Uiso 1 1 calc R U . . .
C84 C 0.8791(4) 0.5498(10) 0.3696(3) 0.068(3) Uani 1 1 d . . . . .
H84A H 0.879735 0.610797 0.381739 0.102 Uiso 1 1 calc R U . . .
H84B H 0.912300 0.544610 0.360792 0.102 Uiso 1 1 calc R U . . .
H84C H 0.879744 0.498609 0.386887 0.102 Uiso 1 1 calc R U . . .
C85 C 0.6470(3) 0.5175(5) 0.26328(18) 0.0315(12) Uani 1 1 d . . . . .
C86 C 0.6659(4) 0.4323(7) 0.2460(3) 0.051(2) Uani 1 1 d . . . . .
H86A H 0.701415 0.447034 0.240704 0.077 Uiso 1 1 calc R U . . .
H86B H 0.636623 0.416112 0.223386 0.077 Uiso 1 1 calc R U . . .
H86C H 0.671940 0.378583 0.262797 0.077 Uiso 1 1 calc R U . . .
C87 C 0.6363(4) 0.6024(7) 0.2388(2) 0.050(2) Uani 1 1 d . . . . .
H87A H 0.617540 0.651631 0.248989 0.076 Uiso 1 1 calc R U . . .
H87B H 0.611822 0.584556 0.214647 0.076 Uiso 1 1 calc R U . . .
H87C H 0.672428 0.626514 0.236807 0.076 Uiso 1 1 calc R U . . .
C88 C 0.5947(3) 0.4934(6) 0.2747(2) 0.0361(14) Uani 1 1 d . . . . .
H88A H 0.602852 0.438944 0.291174 0.054 Uiso 1 1 calc R U . . .
H88B H 0.563065 0.478115 0.253172 0.054 Uiso 1 1 calc R U . . .
H88C H 0.584367 0.547725 0.287253 0.054 Uiso 1 1 calc R U . . .
C89 C 0.7159(3) 0.3172(5) 0.3599(2) 0.0314(12) Uani 1 1 d . . . . .
C90 C 0.7639(3) 0.3399(6) 0.3935(2) 0.0385(15) Uani 1 1 d . . . . .
H90A H 0.798342 0.352697 0.386641 0.058 Uiso 1 1 calc R U . . .
H90B H 0.770427 0.286132 0.410230 0.058 Uiso 1 1 calc R U . . .
H90C H 0.754017 0.395739 0.405398 0.058 Uiso 1 1 calc R U . . .
C91 C 0.6603(3) 0.3074(6) 0.3683(2) 0.0401(16) Uani 1 1 d . . . . .
H91A H 0.652252 0.365746 0.379570 0.060 Uiso 1 1 calc R U . . .
H91B H 0.662549 0.254412 0.385068 0.060 Uiso 1 1 calc R U . . .
H91C H 0.629792 0.295627 0.345749 0.060 Uiso 1 1 calc R U . . .
C92 C 0.7279(4) 0.2278(5) 0.3412(3) 0.0450(18) Uani 1 1 d . . . . .
H92A H 0.695283 0.213750 0.320083 0.067 Uiso 1 1 calc R U . . .
H92B H 0.734476 0.174769 0.358291 0.067 Uiso 1 1 calc R U . . .
H92C H 0.761635 0.237638 0.333203 0.067 Uiso 1 1 calc R U . . .
C101 C 0.4546(3) 0.4225(6) 0.3287(2) 0.0447(15) Uani 1 1 d D . . . .
C102 C 0.4310(12) 0.5177(14) 0.3128(7) 0.097(6) Uani 0.543(7) 1 d D . P C 1
H10A H 0.397549 0.533131 0.320401 0.145 Uiso 0.543(7) 1 calc R U P C 1
H10B H 0.420287 0.514571 0.286192 0.145 Uiso 0.543(7) 1 calc R U P C 1
H10C H 0.459971 0.566548 0.321519 0.145 Uiso 0.543(7) 1 calc R U P C 1
C103 C 0.4116(10) 0.3468(16) 0.3210(6) 0.072(6) Uani 0.543(7) 1 d D . P C 1
H10D H 0.419714 0.303234 0.341716 0.109 Uiso 0.543(7) 1 calc R U P C 1
H10E H 0.412644 0.312242 0.299191 0.109 Uiso 0.543(7) 1 calc R U P C 1
H10F H 0.373922 0.374608 0.317096 0.109 Uiso 0.543(7) 1 calc R U P C 1
C104 C 0.5067(8) 0.3982(18) 0.3186(6) 0.076(5) Uani 0.543(7) 1 d D . P C 1
H10G H 0.531841 0.453303 0.322376 0.114 Uiso 0.543(7) 1 calc R U P C 1
H10H H 0.496129 0.379550 0.292910 0.114 Uiso 0.543(7) 1 calc R U P C 1
H10I H 0.526473 0.345730 0.333707 0.114 Uiso 0.543(7) 1 calc R U P C 1
C105 C 0.4346(9) 0.459(2) 0.2890(4) 0.071(6) Uani 0.457(7) 1 d D . P C 2
H10J H 0.396156 0.485015 0.283831 0.107 Uiso 0.457(7) 1 calc R U P C 2
H10K H 0.434391 0.406868 0.272305 0.107 Uiso 0.457(7) 1 calc R U P C 2
H10L H 0.460412 0.508641 0.285850 0.107 Uiso 0.457(7) 1 calc R U P C 2
C106 C 0.5097(8) 0.3688(14) 0.3314(5) 0.045(4) Uani 0.457(7) 1 d D . P C 2
H10M H 0.542111 0.411368 0.340568 0.068 Uiso 0.457(7) 1 calc R U P C 2
H10N H 0.508820 0.345336 0.307360 0.068 Uiso 0.457(7) 1 calc R U P C 2
H10O H 0.513291 0.315406 0.348172 0.068 Uiso 0.457(7) 1 calc R U P C 2
C107 C 0.4118(10) 0.3525(18) 0.3327(7) 0.067(6) Uani 0.457(7) 1 d D . P C 2
H10P H 0.430318 0.305276 0.350982 0.101 Uiso 0.457(7) 1 calc R U P C 2
H10Q H 0.394524 0.321178 0.309357 0.101 Uiso 0.457(7) 1 calc R U P C 2
H10R H 0.382301 0.385114 0.340460 0.101 Uiso 0.457(7) 1 calc R U P C 2
C108 C 0.5317(3) 0.3611(5) 0.44651(19) 0.0371(13) Uani 1 1 d D . . . .
C109 C 0.5720(7) 0.3147(12) 0.4282(4) 0.036(3) Uani 0.543(7) 1 d D . P C 1
H10S H 0.550080 0.277864 0.407221 0.054 Uiso 0.543(7) 1 calc R U P C 1
H10T H 0.598255 0.272918 0.445606 0.054 Uiso 0.543(7) 1 calc R U P C 1
H10U H 0.593602 0.363716 0.420136 0.054 Uiso 0.543(7) 1 calc R U P C 1
C110 C 0.4777(6) 0.3022(12) 0.4383(4) 0.046(3) Uani 0.543(7) 1 d D . P C 1
H11A H 0.458119 0.315558 0.456479 0.068 Uiso 0.543(7) 1 calc R U P C 1
H11B H 0.487502 0.234942 0.439164 0.068 Uiso 0.543(7) 1 calc R U P C 1
H11C H 0.452835 0.318107 0.414073 0.068 Uiso 0.543(7) 1 calc R U P C 1
C111 C 0.5609(6) 0.3589(11) 0.4876(3) 0.043(3) Uani 0.543(7) 1 d D . P C 1
H11D H 0.601570 0.370480 0.492435 0.064 Uiso 0.543(7) 1 calc R U P C 1
H11E H 0.555161 0.296790 0.497240 0.064 Uiso 0.543(7) 1 calc R U P C 1
H11F H 0.544534 0.407863 0.499432 0.064 Uiso 0.543(7) 1 calc R U P C 1
C112 C 0.5521(9) 0.4395(13) 0.4754(5) 0.054(4) Uani 0.457(7) 1 d D . P C 2
H11G H 0.577117 0.483091 0.467698 0.081 Uiso 0.457(7) 1 calc R U P C 2
H11H H 0.572864 0.410860 0.498737 0.081 Uiso 0.457(7) 1 calc R U P C 2
H11I H 0.519238 0.474167 0.478137 0.081 Uiso 0.457(7) 1 calc R U P C 2
C113 C 0.4912(10) 0.2976(15) 0.4569(7) 0.062(5) Uani 0.457(7) 1 d D . P C 2
H11J H 0.459670 0.334874 0.460223 0.092 Uiso 0.457(7) 1 calc R U P C 2
H11K H 0.510750 0.265307 0.479717 0.092 Uiso 0.457(7) 1 calc R U P C 2
H11L H 0.476570 0.250673 0.437724 0.092 Uiso 0.457(7) 1 calc R U P C 2
C114 C 0.5810(10) 0.3111(18) 0.4399(7) 0.053(6) Uani 0.457(7) 1 d D . P C 2
H11M H 0.579051 0.316755 0.414245 0.080 Uiso 0.457(7) 1 calc R U P C 2
H11N H 0.580032 0.244158 0.446269 0.080 Uiso 0.457(7) 1 calc R U P C 2
H11O H 0.616432 0.339464 0.455019 0.080 Uiso 0.457(7) 1 calc R U P C 2
C115 C 0.4200(3) 0.6121(6) 0.4127(2) 0.0454(16) Uani 1 1 d D . . . .
C116 C 0.4417(8) 0.6316(16) 0.4543(4) 0.063(5) Uani 0.543(7) 1 d D . P C 1
H11P H 0.460360 0.574844 0.466920 0.095 Uiso 0.543(7) 1 calc R U P C 1
H11Q H 0.409539 0.648083 0.463114 0.095 Uiso 0.543(7) 1 calc R U P C 1
H11R H 0.468810 0.684008 0.459038 0.095 Uiso 0.543(7) 1 calc R U P C 1
C117 C 0.3793(9) 0.5324(15) 0.4030(7) 0.080(7) Uani 0.543(7) 1 d D . P C 1
H11S H 0.374541 0.513209 0.377865 0.120 Uiso 0.543(7) 1 calc R U P C 1
H11T H 0.342617 0.552288 0.405514 0.120 Uiso 0.543(7) 1 calc R U P C 1
H11U H 0.393869 0.478967 0.419324 0.120 Uiso 0.543(7) 1 calc R U P C 1
C118 C 0.3957(10) 0.7053(14) 0.3939(7) 0.088(6) Uani 0.543(7) 1 d D U P C 1
H11V H 0.413266 0.758665 0.409422 0.132 Uiso 0.543(7) 1 calc R U P C 1
H11W H 0.354575 0.706684 0.389809 0.132 Uiso 0.543(7) 1 calc R U P C 1
H11X H 0.403757 0.710021 0.370570 0.132 Uiso 0.543(7) 1 calc R U P C 1
C119 C 0.4213(9) 0.6787(16) 0.4427(6) 0.063(5) Uani 0.457(7) 1 d D . P C 2
H11Y H 0.450965 0.659265 0.464707 0.094 Uiso 0.457(7) 1 calc R U P C 2
HC H 0.384460 0.678186 0.447422 0.094 Uiso 0.457(7) 1 calc R U P C 2
HD H 0.429462 0.742532 0.435785 0.094 Uiso 0.457(7) 1 calc R U P C 2
C120 C 0.3920(11) 0.5173(15) 0.4193(6) 0.054(5) Uani 0.457(7) 1 d D . P C 2
H12A H 0.386289 0.476263 0.398020 0.080 Uiso 0.457(7) 1 calc R U P C 2
H12B H 0.355257 0.530602 0.423195 0.080 Uiso 0.457(7) 1 calc R U P C 2
H12C H 0.416787 0.485570 0.440780 0.080 Uiso 0.457(7) 1 calc R U P C 2
C121 C 0.3814(8) 0.6482(17) 0.3764(5) 0.061(5) Uani 0.457(7) 1 d D . P C 2
H12D H 0.388575 0.715597 0.373935 0.091 Uiso 0.457(7) 1 calc R U P C 2
H12E H 0.341669 0.639048 0.375526 0.091 Uiso 0.457(7) 1 calc R U P C 2
H12F H 0.389216 0.613135 0.356504 0.091 Uiso 0.457(7) 1 calc R U P C 2
C151 C 0.5811(4) 0.7452(6) 0.4538(2) 0.0400(16) Uani 1 1 d . . . . .
H15A H 0.544581 0.713980 0.441405 0.048 Uiso 1 1 calc R U . . .
H15B H 0.584960 0.802078 0.439834 0.048 Uiso 1 1 calc R U . . .
C152 C 0.5835(6) 0.7710(8) 0.4914(3) 0.067(3) Uani 1 1 d . . . . .
H15C H 0.603424 0.832012 0.498357 0.080 Uiso 1 1 calc R U . . .
H15D H 0.544790 0.776656 0.493820 0.080 Uiso 1 1 calc R U . . .
C153 C 0.6147(6) 0.6946(9) 0.5145(3) 0.073(3) Uani 1 1 d D . . . .
H15E H 0.591481 0.666357 0.528792 0.087 Uiso 0.35(3) 1 calc R U P D 1
H15F H 0.650358 0.718857 0.531485 0.087 Uiso 0.35(3) 1 calc R U P D 1
H15G H 0.589654 0.640083 0.514671 0.087 Uiso 0.65(3) 1 calc R U P D 2
H15H H 0.632334 0.716414 0.539730 0.087 Uiso 0.65(3) 1 calc R U P D 2
C154 C 0.6273(17) 0.6224(17) 0.4894(6) 0.051(7) Uani 0.35(3) 1 d D . P D 1
H15I H 0.597514 0.573111 0.482802 0.062 Uiso 0.35(3) 1 calc R U P D 1
H15J H 0.664599 0.592162 0.500313 0.062 Uiso 0.35(3) 1 calc R U P D 1
C155 C 0.6592(8) 0.6697(18) 0.4961(3) 0.062(6) Uani 0.65(3) 1 d D . P D 2
H15K H 0.692071 0.713154 0.503574 0.074 Uiso 0.65(3) 1 calc R U P D 2
H15L H 0.672611 0.603892 0.501444 0.074 Uiso 0.65(3) 1 calc R U P D 2
C156 C 0.7380(4) 0.7960(7) 0.4383(3) 0.061(2) Uani 1 1 d D U . . .
H15M H 0.716690 0.807719 0.455985 0.074 Uiso 0.77(4) 1 calc R U P E 1
H15N H 0.722990 0.838142 0.417123 0.074 Uiso 0.77(4) 1 calc R U P E 1
H15O H 0.735565 0.799720 0.463478 0.074 Uiso 0.23(4) 1 calc R U P E 2
H15P H 0.705408 0.831455 0.422473 0.074 Uiso 0.23(4) 1 calc R U P E 2
C157 C 0.7997(5) 0.8129(13) 0.4554(7) 0.071(3) Uani 0.77(4) 1 d D U P E 1
H15Q H 0.810015 0.878052 0.450469 0.085 Uiso 0.77(4) 1 calc R U P E 1
H15R H 0.810018 0.803709 0.482079 0.085 Uiso 0.77(4) 1 calc R U P E 1
C158 C 0.8290(7) 0.7430(11) 0.4388(11) 0.068(3) Uani 0.77(4) 1 d D U P E 1
H15S H 0.866952 0.727325 0.455355 0.082 Uiso 0.77(4) 1 calc R U P E 1
H15T H 0.832941 0.766397 0.415481 0.082 Uiso 0.77(4) 1 calc R U P E 1
C159 C 0.7900(3) 0.6599(6) 0.4331(3) 0.0446(17) Uani 1 1 d D . . . .
H15U H 0.791986 0.622795 0.411744 0.054 Uiso 0.77(4) 1 calc R U P E 1
H15V H 0.800328 0.618295 0.454751 0.054 Uiso 0.77(4) 1 calc R U P E 1
H15W H 0.793519 0.624200 0.411792 0.054 Uiso 0.23(4) 1 calc R U P E 2
H15X H 0.801915 0.619653 0.455099 0.054 Uiso 0.23(4) 1 calc R U P E 2
C160 C 0.7903(17) 0.842(3) 0.437(2) 0.068(4) Uani 0.23(4) 1 d D U P E 2
H16A H 0.807243 0.882441 0.458564 0.081 Uiso 0.23(4) 1 calc R U P E 2
H16B H 0.785767 0.878117 0.414430 0.081 Uiso 0.23(4) 1 calc R U P E 2
C161 C 0.822(3) 0.752(2) 0.438(4) 0.067(4) Uani 0.23(4) 1 d D U P E 2
H16C H 0.851548 0.748931 0.461809 0.080 Uiso 0.23(4) 1 calc R U P E 2
H16D H 0.841107 0.755511 0.419094 0.080 Uiso 0.23(4) 1 calc R U P E 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 Cl1 2.6884(16) . ?
U1 O1 2.125(4) . ?
U1 O21 2.130(4) . ?
U1 O41 2.157(4) . ?
U1 O121 2.483(5) . ?
U1 O122 2.486(5) . ?
Si1 O1 1.621(5) . ?
Si1 O2 1.620(5) . ?
Si1 O3 1.630(5) . ?
Si1 O4 1.622(5) . ?
Si2 O21 1.612(5) . ?
Si2 O22 1.619(5) . ?
Si2 O23 1.618(5) . ?
Si2 O24 1.634(5) . ?
Si3 O41 1.589(4) . ?
Si3 O42 1.624(5) . ?
Si3 O43 1.627(5) . ?
Si3 O44 1.615(5) . ?
O2 C1 1.439(8) . ?
O3 C5 1.447(9) . ?
O4 C9 1.458(9) . ?
O22 C21 1.449(9) . ?
O23 C25 1.453(8) . ?
O24 C29 1.450(9) . ?
O42 C41 1.415(9) . ?
O43 C45 1.442(9) . ?
O44 C52 1.449(9) . ?
O121 C141 1.450(9) . ?
O121 C144 1.454(10) . ?
O122 C145 1.457(9) . ?
O122 C148 1.464(8) . ?
C1 C2 1.529(10) . ?
C1 C3 1.490(12) . ?
C1 C4 1.529(12) . ?
C5 C6 1.536(13) . ?
C5 C7 1.533(13) . ?
C5 C8 1.519(12) . ?
C9 C10 1.506(11) . ?
C9 C11 1.515(12) . ?
C9 C12 1.509(11) . ?
C21 C22 1.534(12) . ?
C21 C23 1.492(12) . ?
C21 C24 1.524(11) . ?
C25 C26 1.509(11) . ?
C25 C27 1.512(11) . ?
C25 C28 1.524(12) . ?
C29 C30 1.491(12) . ?
C29 C31 1.517(12) . ?
C29 C32 1.532(13) . ?
C41 C42 1.530(13) . ?
C41 C43 1.522(14) . ?
C41 C44 1.522(14) . ?
C45 C46 1.424(16) . ?
C45 C47 1.511(16) . ?
C45 C48 1.538(16) . ?
C45 C49 1.523(16) . ?
C45 C50 1.511(16) . ?
C45 C51 1.449(17) . ?
C52 C53 1.521(13) . ?
C52 C54 1.550(11) . ?
C52 C55 1.515(12) . ?
C141 C142 1.493(12) . ?
C142 C143 1.494(15) . ?
C143 C144 1.508(12) . ?
C145 C146 1.531(12) . ?
C145 C149 1.543(17) . ?
C146 C147 1.539(16) . ?
C147 C148 1.505(14) . ?
C148 C150 1.530(19) . ?
C149 C150 1.52(2) . ?
U2 Cl2 2.6987(16) . ?
U2 O61 2.140(4) . ?
U2 O81 2.136(4) . ?
U2 O101 2.140(4) . ?
U2 O123 2.511(5) . ?
U2 O124 2.467(5) . ?
Si4 O61 1.607(5) . ?
Si4 O62 1.617(5) . ?
Si4 O63 1.622(5) . ?
Si4 O64 1.618(5) . ?
Si5 O81 1.616(5) . ?
Si5 O82 1.627(5) . ?
Si5 O83 1.623(5) . ?
Si5 O84 1.621(5) . ?
Si6 O101 1.590(5) . ?
Si6 O102 1.581(8) . ?
Si6 O103 1.678(8) . ?
Si6 O104 1.617(11) . ?
Si6 O105 1.693(10) . ?
Si6 O106 1.578(9) . ?
Si6 O107 1.596(13) . ?
O62 C61 1.448(9) . ?
O63 C65 1.440(8) . ?
O64 C69 1.450(9) . ?
O82 C81 1.455(9) . ?
O83 C85 1.443(8) . ?
O84 C89 1.453(8) . ?
O102 C101 1.459(10) . ?
O103 C108 1.389(10) . ?
O104 C115 1.448(14) . ?
O105 C101 1.379(12) . ?
O106 C108 1.449(11) . ?
O107 C115 1.425(15) . ?
O123 C151 1.427(9) . ?
O123 C154 1.51(2) . ?
O123 C155 1.491(13) . ?
O124 C156 1.437(10) . ?
O124 C159 1.461(10) . ?
C61 C62 1.508(12) . ?
C61 C63 1.523(12) . ?
C61 C64 1.516(12) . ?
C65 C66 1.534(13) . ?
C65 C67 1.497(11) . ?
C65 C68 1.534(14) . ?
C69 C70 1.512(12) . ?
C69 C71 1.517(12) . ?
C69 C72 1.512(11) . ?
C81 C82 1.512(12) . ?
C81 C83 1.530(13) . ?
C81 C84 1.499(12) . ?
C85 C86 1.517(11) . ?
C85 C87 1.502(11) . ?
C85 C88 1.522(10) . ?
C89 C90 1.505(11) . ?
C89 C91 1.508(11) . ?
C89 C92 1.529(10) . ?
C101 C102 1.523(16) . ?
C101 C103 1.475(15) . ?
C101 C104 1.491(16) . ?
C101 C105 1.549(15) . ?
C101 C106 1.532(16) . ?
C101 C107 1.490(16) . ?
C108 C109 1.529(14) . ?
C108 C110 1.523(13) . ?
C108 C111 1.533(13) . ?
C108 C112 1.546(15) . ?
C108 C113 1.485(15) . ?
C108 C114 1.495(16) . ?
C115 C116 1.554(15) . ?
C115 C117 1.483(16) . ?
C115 C118 1.539(15) . ?
C115 C119 1.483(15) . ?
C115 C120 1.565(16) . ?
C115 C121 1.528(15) . ?
C151 C152 1.478(12) . ?
C152 C153 1.464(15) . ?
C153 C154 1.50(2) . ?
C153 C155 1.516(18) . ?
C156 C157 1.488(13) . ?
C156 C160 1.46(2) . ?
C157 C158 1.479(19) . ?
C158 C159 1.494(14) . ?
C159 C161 1.50(2) . ?
C160 C161 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 Cl1 91.49(12) . . ?
O1 U1 O21 99.45(17) . . ?
O1 U1 O41 104.21(18) . . ?
O1 U1 O121 90.82(17) . . ?
O1 U1 O122 166.89(17) . . ?
O21 U1 Cl1 160.65(13) . . ?
O21 U1 O41 97.74(18) . . ?
O21 U1 O121 81.50(17) . . ?
O21 U1 O122 85.36(17) . . ?
O41 U1 Cl1 94.94(13) . . ?
O41 U1 O121 164.83(17) . . ?
O41 U1 O122 87.08(17) . . ?
O121 U1 Cl1 82.45(13) . . ?
O121 U1 O122 77.76(17) . . ?
O122 U1 Cl1 80.74(12) . . ?
O1 Si1 O3 105.9(3) . . ?
O1 Si1 O4 112.5(3) . . ?
O2 Si1 O1 114.1(3) . . ?
O2 Si1 O3 106.2(3) . . ?
O2 Si1 O4 105.5(3) . . ?
O4 Si1 O3 112.6(3) . . ?
O21 Si2 O22 113.9(3) . . ?
O21 Si2 O23 112.1(3) . . ?
O21 Si2 O24 105.3(2) . . ?
O22 Si2 O24 105.8(3) . . ?
O23 Si2 O22 107.0(3) . . ?
O23 Si2 O24 112.6(3) . . ?
O41 Si3 O42 113.1(3) . . ?
O41 Si3 O43 106.5(3) . . ?
O41 Si3 O44 113.3(3) . . ?
O42 Si3 O43 106.8(3) . . ?
O44 Si3 O42 104.9(3) . . ?
O44 Si3 O43 112.2(3) . . ?
Si1 O1 U1 171.9(3) . . ?
C1 O2 Si1 132.2(4) . . ?
C5 O3 Si1 130.3(5) . . ?
C9 O4 Si1 132.8(5) . . ?
Si2 O21 U1 166.4(3) . . ?
C21 O22 Si2 130.5(4) . . ?
C25 O23 Si2 131.3(4) . . ?
C29 O24 Si2 132.2(5) . . ?
Si3 O41 U1 168.8(3) . . ?
C41 O42 Si3 131.6(5) . . ?
C45 O43 Si3 132.6(5) . . ?
C52 O44 Si3 134.3(5) . . ?
C141 O121 U1 127.4(5) . . ?
C141 O121 C144 110.1(6) . . ?
C144 O121 U1 122.6(4) . . ?
C145 O122 U1 119.2(4) . . ?
C145 O122 C148 110.2(5) . . ?
C148 O122 U1 130.3(4) . . ?
O2 C1 C2 110.0(6) . . ?
O2 C1 C3 108.9(7) . . ?
O2 C1 C4 105.5(6) . . ?
C2 C1 C4 110.4(8) . . ?
C3 C1 C2 111.1(7) . . ?
C3 C1 C4 110.8(8) . . ?
O3 C5 C6 108.9(7) . . ?
O3 C5 C7 110.8(6) . . ?
O3 C5 C8 105.9(7) . . ?
C7 C5 C6 110.4(8) . . ?
C8 C5 C6 110.5(8) . . ?
C8 C5 C7 110.3(8) . . ?
O4 C9 C10 109.0(6) . . ?
O4 C9 C11 109.7(6) . . ?
O4 C9 C12 105.8(7) . . ?
C10 C9 C11 111.5(7) . . ?
C10 C9 C12 109.8(7) . . ?
C12 C9 C11 110.8(7) . . ?
O22 C21 C22 105.6(7) . . ?
O22 C21 C23 110.6(6) . . ?
O22 C21 C24 107.8(7) . . ?
C23 C21 C22 110.8(9) . . ?
C23 C21 C24 112.4(9) . . ?
C24 C21 C22 109.5(7) . . ?
O23 C25 C26 106.6(6) . . ?
O23 C25 C27 110.5(6) . . ?
O23 C25 C28 107.3(6) . . ?
C26 C25 C27 110.5(7) . . ?
C26 C25 C28 111.3(8) . . ?
C27 C25 C28 110.6(8) . . ?
O24 C29 C30 108.7(6) . . ?
O24 C29 C31 110.9(6) . . ?
O24 C29 C32 103.6(7) . . ?
C30 C29 C31 111.7(8) . . ?
C30 C29 C32 112.6(8) . . ?
C31 C29 C32 109.1(8) . . ?
O42 C41 C42 110.9(6) . . ?
O42 C41 C43 105.3(8) . . ?
O42 C41 C44 108.8(7) . . ?
C43 C41 C42 109.1(8) . . ?
C44 C41 C42 110.8(9) . . ?
C44 C41 C43 111.9(9) . . ?
O43 C45 C47 105.0(11) . . ?
O43 C45 C48 110.6(11) . . ?
O43 C45 C49 108.7(12) . . ?
O43 C45 C50 105.3(11) . . ?
O43 C45 C51 112.8(13) . . ?
C46 C45 O43 109.3(10) . . ?
C46 C45 C47 114.6(12) . . ?
C46 C45 C48 111.7(12) . . ?
C47 C45 C48 105.5(11) . . ?
C50 C45 C49 105.3(12) . . ?
C51 C45 C49 112.1(13) . . ?
C51 C45 C50 112.1(13) . . ?
O44 C52 C53 111.1(7) . . ?
O44 C52 C54 104.7(7) . . ?
O44 C52 C55 108.2(6) . . ?
C53 C52 C54 110.8(7) . . ?
C55 C52 C53 112.0(7) . . ?
C55 C52 C54 109.7(7) . . ?
O121 C141 C142 105.1(7) . . ?
C141 C142 C143 103.5(7) . . ?
C142 C143 C144 103.7(7) . . ?
O121 C144 C143 104.7(8) . . ?
O122 C145 C146 103.6(7) . . ?
O122 C145 C149 105.9(11) . . ?
C145 C146 C147 102.6(10) . . ?
C148 C147 C146 101.0(10) . . ?
O122 C148 C147 105.7(8) . . ?
O122 C148 C150 103.3(13) . . ?
C150 C149 C145 98.7(17) . . ?
C149 C150 C148 105.7(18) . . ?
O61 U2 Cl2 158.76(13) . . ?
O61 U2 O101 98.44(17) . . ?
O61 U2 O123 85.53(18) . . ?
O61 U2 O124 81.20(18) . . ?
O81 U2 Cl2 92.07(12) . . ?
O81 U2 O61 98.97(17) . . ?
O81 U2 O101 104.36(18) . . ?
O81 U2 O123 167.21(18) . . ?
O81 U2 O124 90.02(18) . . ?
O101 U2 Cl2 96.28(13) . . ?
O101 U2 O123 86.67(19) . . ?
O101 U2 O124 165.44(18) . . ?
O123 U2 Cl2 80.13(13) . . ?
O124 U2 Cl2 80.70(13) . . ?
O124 U2 O123 78.78(19) . . ?
O61 Si4 O62 113.5(3) . . ?
O61 Si4 O63 105.0(3) . . ?
O61 Si4 O64 112.9(3) . . ?
O62 Si4 O63 106.3(3) . . ?
O62 Si4 O64 106.6(3) . . ?
O64 Si4 O63 112.4(3) . . ?
O81 Si5 O82 105.5(3) . . ?
O81 Si5 O83 114.4(3) . . ?
O81 Si5 O84 111.6(3) . . ?
O83 Si5 O82 106.6(3) . . ?
O84 Si5 O82 113.0(3) . . ?
O84 Si5 O83 105.7(3) . . ?
O101 Si6 O103 104.4(4) . . ?
O101 Si6 O104 106.5(6) . . ?
O101 Si6 O105 104.0(4) . . ?
O101 Si6 O107 108.3(8) . . ?
O102 Si6 O101 118.5(4) . . ?
O102 Si6 O103 104.5(5) . . ?
O102 Si6 O104 118.3(7) . . ?
O104 Si6 O103 102.5(6) . . ?
O106 Si6 O101 117.7(4) . . ?
O106 Si6 O105 104.7(6) . . ?
O106 Si6 O107 117.8(8) . . ?
O107 Si6 O105 102.0(8) . . ?
Si4 O61 U2 168.6(3) . . ?
C61 O62 Si4 132.5(5) . . ?
C65 O63 Si4 132.2(5) . . ?
C69 O64 Si4 132.3(4) . . ?
Si5 O81 U2 172.0(3) . . ?
C81 O82 Si5 130.2(5) . . ?
C85 O83 Si5 133.0(4) . . ?
C89 O84 Si5 131.9(4) . . ?
Si6 O101 U2 163.5(3) . . ?
C101 O102 Si6 132.4(7) . . ?
C108 O103 Si6 130.9(7) . . ?
C115 O104 Si6 130.4(12) . . ?
C101 O105 Si6 129.6(8) . . ?
C108 O106 Si6 134.6(8) . . ?
C115 O107 Si6 134.2(15) . . ?
C151 O123 U2 122.0(4) . . ?
C151 O123 C154 102.8(12) . . ?
C151 O123 C155 109.0(7) . . ?
C154 O123 U2 120.4(8) . . ?
C155 O123 U2 129.1(7) . . ?
C156 O124 U2 127.2(5) . . ?
C156 O124 C159 108.8(6) . . ?
C159 O124 U2 123.9(4) . . ?
O62 C61 C62 109.3(6) . . ?
O62 C61 C63 107.5(7) . . ?
O62 C61 C64 105.9(7) . . ?
C62 C61 C63 114.6(9) . . ?
C62 C61 C64 110.3(8) . . ?
C64 C61 C63 108.8(7) . . ?
O63 C65 C66 104.8(7) . . ?
O63 C65 C67 111.7(6) . . ?
O63 C65 C68 107.5(7) . . ?
C67 C65 C66 111.7(8) . . ?
C67 C65 C68 110.9(8) . . ?
C68 C65 C66 110.0(9) . . ?
O64 C69 C70 110.4(6) . . ?
O64 C69 C71 106.8(7) . . ?
O64 C69 C72 105.4(6) . . ?
C70 C69 C71 113.3(8) . . ?
C70 C69 C72 110.4(7) . . ?
C72 C69 C71 110.3(8) . . ?
O82 C81 C82 111.0(6) . . ?
O82 C81 C83 109.0(7) . . ?
O82 C81 C84 106.4(7) . . ?
C82 C81 C83 110.1(8) . . ?
C84 C81 C82 108.9(8) . . ?
C84 C81 C83 111.4(9) . . ?
O83 C85 C86 108.7(6) . . ?
O83 C85 C87 105.2(6) . . ?
O83 C85 C88 109.2(5) . . ?
C86 C85 C88 110.4(7) . . ?
C87 C85 C86 112.4(7) . . ?
C87 C85 C88 110.8(7) . . ?
O84 C89 C90 110.7(6) . . ?
O84 C89 C91 107.9(6) . . ?
O84 C89 C92 104.6(6) . . ?
C90 C89 C91 111.7(7) . . ?
C90 C89 C92 111.6(7) . . ?
C91 C89 C92 110.0(7) . . ?
O102 C101 C102 107.6(12) . . ?
O102 C101 C103 102.3(11) . . ?
O102 C101 C104 108.3(11) . . ?
O105 C101 C105 109.0(13) . . ?
O105 C101 C106 112.7(11) . . ?
O105 C101 C107 114.9(13) . . ?
C103 C101 C102 113.3(13) . . ?
C103 C101 C104 114.0(12) . . ?
C104 C101 C102 110.8(12) . . ?
C106 C101 C105 104.6(11) . . ?
C107 C101 C105 107.2(12) . . ?
C107 C101 C106 107.8(13) . . ?
O103 C108 C109 113.2(9) . . ?
O103 C108 C110 111.6(9) . . ?
O103 C108 C111 107.5(8) . . ?
O106 C108 C112 107.3(10) . . ?
O106 C108 C113 107.7(12) . . ?
O106 C108 C114 106.9(12) . . ?
C109 C108 C111 107.2(9) . . ?
C110 C108 C109 108.6(10) . . ?
C110 C108 C111 108.4(9) . . ?
C113 C108 C112 110.0(11) . . ?
C113 C108 C114 114.0(12) . . ?
C114 C108 C112 110.7(12) . . ?
O104 C115 C116 104.8(11) . . ?
O104 C115 C117 115.5(13) . . ?
O104 C115 C118 101.6(11) . . ?
O107 C115 C119 111.5(13) . . ?
O107 C115 C120 109.7(14) . . ?
O107 C115 C121 110.5(13) . . ?
C117 C115 C116 113.2(12) . . ?
C117 C115 C118 113.2(12) . . ?
C118 C115 C116 107.5(11) . . ?
C119 C115 C120 109.1(12) . . ?
C119 C115 C121 111.3(12) . . ?
C121 C115 C120 104.4(11) . . ?
O123 C151 C152 106.0(7) . . ?
C153 C152 C151 105.8(8) . . ?
C152 C153 C154 106.5(11) . . ?
C152 C153 C155 102.2(10) . . ?
C153 C154 O123 101.9(14) . . ?
O123 C155 C153 102.0(10) . . ?
O124 C156 C157 105.7(9) . . ?
O124 C156 C160 114(2) . . ?
C158 C157 C156 105.5(12) . . ?
C157 C158 C159 102.4(13) . . ?
O124 C159 C158 105.8(9) . . ?
O124 C159 C161 98(2) . . ?
C156 C160 C161 94(4) . . ?
C160 C161 C159 120(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 O121 C141 C142 -166.8(6) . . . . ?
U1 O121 C144 C143 -170.6(6) . . . . ?
U1 O122 C145 C146 172.9(8) . . . . ?
U1 O122 C145 C149 -154.7(13) . . . . ?
U1 O122 C148 C147 160.0(9) . . . . ?
U1 O122 C148 C150 179.0(15) . . . . ?
Si1 O2 C1 C2 -41.2(10) . . . . ?
Si1 O2 C1 C3 80.7(8) . . . . ?
Si1 O2 C1 C4 -160.3(7) . . . . ?
Si1 O3 C5 C6 -79.7(9) . . . . ?
Si1 O3 C5 C7 41.8(10) . . . . ?
Si1 O3 C5 C8 161.5(7) . . . . ?
Si1 O4 C9 C10 -81.0(8) . . . . ?
Si1 O4 C9 C11 41.4(9) . . . . ?
Si1 O4 C9 C12 160.9(6) . . . . ?
Si2 O22 C21 C22 159.0(6) . . . . ?
Si2 O22 C21 C23 39.2(10) . . . . ?
Si2 O22 C21 C24 -84.0(8) . . . . ?
Si2 O23 C25 C26 -158.3(6) . . . . ?
Si2 O23 C25 C27 -38.2(9) . . . . ?
Si2 O23 C25 C28 82.4(8) . . . . ?
Si2 O24 C29 C30 89.7(8) . . . . ?
Si2 O24 C29 C31 -33.5(10) . . . . ?
Si2 O24 C29 C32 -150.4(6) . . . . ?
Si3 O42 C41 C42 34.4(11) . . . . ?
Si3 O42 C41 C43 152.3(7) . . . . ?
Si3 O42 C41 C44 -87.6(9) . . . . ?
Si3 O43 C45 C46 96.4(15) . . . . ?
Si3 O43 C45 C47 -140.3(14) . . . . ?
Si3 O43 C45 C48 -26.9(15) . . . . ?
Si3 O43 C45 C49 64.9(15) . . . . ?
Si3 O43 C45 C50 177.3(15) . . . . ?
Si3 O43 C45 C51 -60.1(19) . . . . ?
Si3 O44 C52 C53 -31.2(10) . . . . ?
Si3 O44 C52 C54 -150.9(7) . . . . ?
Si3 O44 C52 C55 92.2(9) . . . . ?
O1 Si1 O2 C1 81.7(7) . . . . ?
O1 Si1 O3 C5 165.8(6) . . . . ?
O1 Si1 O4 C9 46.3(7) . . . . ?
O2 Si1 O3 C5 44.2(7) . . . . ?
O2 Si1 O4 C9 171.2(6) . . . . ?
O3 Si1 O2 C1 -162.0(6) . . . . ?
O3 Si1 O4 C9 -73.3(6) . . . . ?
O4 Si1 O2 C1 -42.3(7) . . . . ?
O4 Si1 O3 C5 -70.9(7) . . . . ?
O21 Si2 O22 C21 -77.5(6) . . . . ?
O21 Si2 O23 C25 -43.8(7) . . . . ?
O21 Si2 O24 C29 -165.3(6) . . . . ?
O22 Si2 O21 U1 -35.0(13) . . . . ?
O22 Si2 O23 C25 -169.3(6) . . . . ?
O22 Si2 O24 C29 -44.4(7) . . . . ?
O23 Si2 O21 U1 -156.7(11) . . . . ?
O23 Si2 O22 C21 46.9(6) . . . . ?
O23 Si2 O24 C29 72.3(7) . . . . ?
O24 Si2 O21 U1 80.5(12) . . . . ?
O24 Si2 O22 C21 167.2(6) . . . . ?
O24 Si2 O23 C25 74.8(6) . . . . ?
O41 Si3 O42 C41 -83.9(7) . . . . ?
O41 Si3 O43 C45 -171.4(7) . . . . ?
O41 Si3 O44 C52 -44.5(8) . . . . ?
O42 Si3 O41 U1 -120.8(14) . . . . ?
O42 Si3 O43 C45 -50.4(8) . . . . ?
O42 Si3 O44 C52 -168.3(7) . . . . ?
O43 Si3 O41 U1 -3.8(15) . . . . ?
O43 Si3 O42 C41 159.4(7) . . . . ?
O43 Si3 O44 C52 76.1(7) . . . . ?
O44 Si3 O41 U1 120.0(14) . . . . ?
O44 Si3 O42 C41 40.1(7) . . . . ?
O44 Si3 O43 C45 64.1(8) . . . . ?
O121 C141 C142 C143 -30.5(10) . . . . ?
O122 C145 C146 C147 33.6(15) . . . . ?
O122 C145 C149 C150 -35(3) . . . . ?
O122 C148 C150 C149 -29(3) . . . . ?
C141 O121 C144 C143 9.5(10) . . . . ?
C141 C142 C143 C144 36.1(11) . . . . ?
C142 C143 C144 O121 -28.2(11) . . . . ?
C144 O121 C141 C142 13.1(10) . . . . ?
C145 O122 C148 C147 -12.8(11) . . . . ?
C145 O122 C148 C150 6.1(17) . . . . ?
C145 C146 C147 C148 -40.7(17) . . . . ?
C145 C149 C150 C148 39(3) . . . . ?
C146 C147 C148 O122 33.0(16) . . . . ?
C148 O122 C145 C146 -13.3(10) . . . . ?
C148 O122 C145 C149 19.0(15) . . . . ?
U2 O123 C151 C152 178.0(7) . . . . ?
U2 O123 C154 C153 -179.5(12) . . . . ?
U2 O123 C155 C153 -155.5(8) . . . . ?
U2 O124 C156 C157 173.2(12) . . . . ?
U2 O124 C156 C160 -155(4) . . . . ?
U2 O124 C159 C158 165.4(16) . . . . ?
U2 O124 C159 C161 165(5) . . . . ?
Si4 O62 C61 C62 -43.5(10) . . . . ?
Si4 O62 C61 C63 81.5(8) . . . . ?
Si4 O62 C61 C64 -162.3(6) . . . . ?
Si4 O63 C65 C66 156.0(8) . . . . ?
Si4 O63 C65 C67 34.9(11) . . . . ?
Si4 O63 C65 C68 -86.9(9) . . . . ?
Si4 O64 C69 C70 36.3(9) . . . . ?
Si4 O64 C69 C71 -87.3(9) . . . . ?
Si4 O64 C69 C72 155.4(6) . . . . ?
Si5 O82 C81 C82 -41.1(10) . . . . ?
Si5 O82 C81 C83 80.3(9) . . . . ?
Si5 O82 C81 C84 -159.4(7) . . . . ?
Si5 O83 C85 C86 -80.2(8) . . . . ?
Si5 O83 C85 C87 159.3(6) . . . . ?
Si5 O83 C85 C88 40.3(9) . . . . ?
Si5 O84 C89 C90 -39.3(9) . . . . ?
Si5 O84 C89 C91 83.2(8) . . . . ?
Si5 O84 C89 C92 -159.7(6) . . . . ?
Si6 O102 C101 C102 -46.9(16) . . . . ?
Si6 O102 C101 C103 -166.4(14) . . . . ?
Si6 O102 C101 C104 72.9(15) . . . . ?
Si6 O103 C108 C109 44.2(13) . . . . ?
Si6 O103 C108 C110 -78.8(12) . . . . ?
Si6 O103 C108 C111 162.4(9) . . . . ?
Si6 O104 C115 C116 97.4(17) . . . . ?
Si6 O104 C115 C117 -28(2) . . . . ?
Si6 O104 C115 C118 -150.8(16) . . . . ?
Si6 O105 C101 C105 -156.5(12) . . . . ?
Si6 O105 C101 C106 -40.8(14) . . . . ?
Si6 O105 C101 C107 83.2(16) . . . . ?
Si6 O106 C108 C112 27.6(15) . . . . ?
Si6 O106 C108 C113 146.0(13) . . . . ?
Si6 O106 C108 C114 -91.2(16) . . . . ?
Si6 O107 C115 C119 153.2(19) . . . . ?
Si6 O107 C115 C120 32(2) . . . . ?
Si6 O107 C115 C121 -82(2) . . . . ?
O61 Si4 O62 C61 80.0(7) . . . . ?
O61 Si4 O63 C65 168.9(7) . . . . ?
O61 Si4 O64 C69 39.3(7) . . . . ?
O62 Si4 O61 U2 39.0(16) . . . . ?
O62 Si4 O63 C65 48.3(8) . . . . ?
O62 Si4 O64 C69 164.6(6) . . . . ?
O63 Si4 O61 U2 -76.7(16) . . . . ?
O63 Si4 O62 C61 -165.1(6) . . . . ?
O63 Si4 O64 C69 -79.3(7) . . . . ?
O64 Si4 O61 U2 160.5(15) . . . . ?
O64 Si4 O62 C61 -44.9(7) . . . . ?
O64 Si4 O63 C65 -68.0(8) . . . . ?
O81 Si5 O82 C81 -167.3(6) . . . . ?
O81 Si5 O83 C85 -83.3(7) . . . . ?
O81 Si5 O84 C89 -46.5(7) . . . . ?
O82 Si5 O83 C85 160.4(6) . . . . ?
O82 Si5 O84 C89 72.3(6) . . . . ?
O83 Si5 O82 C81 -45.2(7) . . . . ?
O83 Si5 O84 C89 -171.5(6) . . . . ?
O84 Si5 O82 C81 70.5(7) . . . . ?
O84 Si5 O83 C85 39.9(7) . . . . ?
O101 Si6 O102 C101 -49.3(11) . . . . ?
O101 Si6 O103 C108 -92.2(9) . . . . ?
O101 Si6 O104 C115 -167.8(13) . . . . ?
O101 Si6 O105 C101 89.1(10) . . . . ?
O101 Si6 O106 C108 55.0(12) . . . . ?
O101 Si6 O107 C115 167.1(17) . . . . ?
O102 Si6 O101 U2 -171.5(10) . . . . ?
O102 Si6 O103 C108 33.0(10) . . . . ?
O102 Si6 O104 C115 55.8(16) . . . . ?
O103 Si6 O101 U2 -55.7(11) . . . . ?
O103 Si6 O102 C101 -165.0(10) . . . . ?
O103 Si6 O104 C115 -58.5(15) . . . . ?
O104 Si6 O101 U2 52.2(12) . . . . ?
O104 Si6 O102 C101 81.9(12) . . . . ?
O104 Si6 O103 C108 156.9(10) . . . . ?
O105 Si6 O101 U2 148.0(10) . . . . ?
O105 Si6 O106 C108 169.9(11) . . . . ?
O105 Si6 O107 C115 58(2) . . . . ?
O106 Si6 O101 U2 -96.8(11) . . . . ?
O106 Si6 O105 C101 -35.0(12) . . . . ?
O106 Si6 O107 C115 -56(2) . . . . ?
O107 Si6 O101 U2 40.0(13) . . . . ?
O107 Si6 O105 C101 -158.3(12) . . . . ?
O107 Si6 O106 C108 -77.7(15) . . . . ?
O123 C151 C152 C153 -23.0(13) . . . . ?
O124 C156 C157 C158 26(2) . . . . ?
O124 C156 C160 C161 -21(7) . . . . ?
O124 C159 C161 C160 2(11) . . . . ?
C151 O123 C154 C153 -40(2) . . . . ?
C151 O123 C155 C153 23.6(18) . . . . ?
C151 C152 C153 C154 -3(2) . . . . ?
C151 C152 C153 C155 37.1(15) . . . . ?
C152 C153 C154 O123 26(3) . . . . ?
C152 C153 C155 O123 -36.6(17) . . . . ?
C154 O123 C151 C152 39.3(17) . . . . ?
C155 O123 C151 C152 -1.1(15) . . . . ?
C156 O124 C159 C158 -15.0(18) . . . . ?
C156 O124 C159 C161 -15(5) . . . . ?
C156 C157 C158 C159 -34(3) . . . . ?
C156 C160 C161 C159 11(11) . . . . ?
C157 C158 C159 O124 30(2) . . . . ?
C159 O124 C156 C157 -6.5(15) . . . . ?
C159 O124 C156 C160 25(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 312 electrons were 
found in a volume of 1456Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[C4H8O], 0.5[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.016 0.473 0.000 191.8 37.0 '1 THF'
2 -0.042 0.350 0.827 8.9 0.0 ?
3 -0.016 0.527 0.500 191.8 37.1 '1 THF'
4 -0.042 0.650 0.327 8.9 0.0 ?
5 0.288 0.347 0.746 163.5 41.4 '1 THF'
6 0.288 0.653 0.246 163.5 41.8 '1 THF'
7 0.269 0.383 0.923 8.2 0.0 ?
8 0.269 0.617 0.423 8.2 0.0 ?
9 0.484 -0.027 0.000 191.8 37.0 '1 THF'
10 0.484 0.027 0.500 191.8 37.1 '1 THF'
11 0.458 0.150 0.327 8.9 0.0 ?
12 0.458 0.850 0.827 8.9 0.0 ?
13 0.788 0.153 0.246 163.5 41.8 '1 THF'
14 0.788 0.847 0.746 163.5 41.4 '1 THF'
15 0.769 0.117 0.423 8.2 0.0 ?
16 0.769 0.883 0.923 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.707
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.756(4)
2 0.244(4)

####################################################################### 
# 
# 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_lb1155b
_database_code_depnum_ccdc_archive 'CCDC 2072157'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_lb1155b             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03596 Ang.  
RESPONSE: This is due to the high disorder displayed by the ligands.
;
_vrf_PLAT910_lb1155b             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: This occurs quite often if Mo radiation is used in combination
with the configuration of our goniometer. 
;
# end Validation Reply Form

_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H170 N2 O25 Si6 U2'
_chemical_formula_sum            'C76 H170 N2 O25 Si6 U2'
_chemical_formula_weight         2156.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H167 N2 O25 Si6 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.1108(3)
_cell_length_b                   17.5538(3)
_cell_length_c                   22.2467(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.4964(17)
_cell_angle_gamma                90
_cell_volume                     5508.59(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29462
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      31.2060
_cell_measurement_theta_min      2.9950
_shelx_estimated_absorpt_T_max   0.280
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.3564
-1 0 2 0.2814
0 1 1 0.3631
1 0 -2 0.4365
0 -2 -1 0.3386
-1 -2 1 0.3489
0 2 1 0.3520
1 2 -1 0.3394
1 1 -2 0.3815
-7 16 22 0.3539
0 -25 0 0.3337
9 -18 -17 0.4070
0 25 0 0.3262
1 2 -2 0.3310
0 -15 25 0.2406
5 -18 20 0.3025
16 -15 0 0.4563
-15 1 22 0.2955
-17 13 5 0.3399
-14 17 -6 0.3324
-8 18 -16 0.3070
6 11 -27 0.2923
4 -2 30 0.2323
12 -1 24 0.2751
19 1 10 0.3781
-8 -3 29 0.2503
-19 -3 9 0.3170
-19 -1 -10 0.2993
-17 -1 -16 0.3019
-14 0 -22 0.3093
-8 -18 -17 0.3216
8 18 17 0.3178
11 19 11 0.3146
-4 -16 -23 0.3454
-14 -17 2 0.3663
2 -9 29 0.2163
-2 -8 29 0.2161
11 -10 22 0.3121
16 -9 14 0.3615
-16 9 -15 0.3005
-19 6 -1 0.3118
10 7 25 0.2561
16 8 16 0.3139
-18 -9 -9 0.3151
-16 -8 -16 0.3064
-11 -7 -24 0.3300
4 19 -19 0.2997
-2 23 -11 0.3059
-10 21 6 0.3552
-13 14 15 0.3615
-1 -20 19 0.2671
2 -21 15 0.2906

_exptl_crystal_size_max          0.833
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.558
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -1.0000 -1.0000 0.0169 0.0448 -0.0189
-1.0000 0.0000 2.0000 0.0010 -0.0114 0.0794
0.0000 1.0000 1.0000 -0.0169 -0.0448 0.0189
1.0000 -0.0000 -2.0000 -0.0010 0.0114 -0.0794
-0.0000 -2.0000 -1.0000 0.0143 0.0847 -0.0131
-1.0000 -2.0000 1.0000 0.0153 0.0733 0.0663
0.0000 2.0000 1.0000 -0.0143 -0.0847 0.0131
1.0000 2.0000 -1.0000 -0.0153 -0.0733 -0.0663
1.0000 1.0000 -2.0000 0.0016 -0.0285 -0.0851
-7.1284 15.7401 21.7251 -0.0969 -0.7460 0.6589
0.1505 -24.7412 0.2912 -0.0781 0.9863 0.1456
8.9014 -17.5814 -17.3999 -0.0644 0.8012 -0.5950
-0.1109 24.7409 -0.3706 0.0780 -0.9858 -0.1488
1.0000 2.0000 -2.0000 0.0043 -0.0684 -0.0909
-0.0045 -15.4340 24.5187 -0.5222 0.4961 0.6937
5.0783 -17.6913 20.2163 -0.6486 0.6154 0.4479
15.6496 -15.2744 -0.0268 -0.6708 0.6351 -0.3829
-14.6148 0.5174 21.8575 0.1613 -0.1512 0.9752
-16.6360 13.1507 4.9301 0.6087 -0.5759 0.5457
-13.8003 17.1154 -5.7670 0.7149 -0.6772 0.1739
-8.0991 18.2995 -16.4945 0.6989 -0.6628 -0.2688
5.7137 11.2238 -26.6919 0.3235 -0.3082 -0.8946
4.1399 -2.0472 30.4032 -0.7687 -0.0602 0.6368
12.1647 -0.5663 24.3140 -0.9685 -0.0766 0.2368
18.7220 1.4545 9.6663 -0.9399 -0.0750 -0.3331
-7.8892 -3.3674 28.7945 -0.2561 -0.0192 0.9665
-19.1055 -3.0311 8.5930 0.5929 0.0480 0.8038
-18.7289 -1.4580 -9.6341 0.9396 0.0750 0.3341
-16.6433 -0.6319 -16.4816 0.9921 0.0788 0.0978
-14.1060 0.0992 -21.5424 0.9911 0.0785 -0.1074
-8.1403 -18.1319 -16.7091 0.6071 0.7922 -0.0623
8.1321 18.1289 16.7243 -0.6071 -0.7921 0.0630
10.8377 18.7229 10.8699 -0.5997 -0.7828 -0.1661
-3.6362 -15.6936 -23.4108 0.5637 0.7349 -0.3770
-14.4704 -16.8980 2.4970 0.4887 0.6387 0.5943
2.1949 -9.4030 28.7197 -0.6770 0.2384 0.6963
-1.5529 -8.4105 29.4609 -0.5379 0.1891 0.8215
11.1785 -10.2822 21.9867 -0.9092 0.3210 0.2653
15.7006 -9.4658 14.4369 -0.9410 0.3326 -0.0615
-15.6058 9.4995 -14.6499 0.9415 -0.3328 0.0532
-19.1751 6.4672 -0.7992 0.8054 -0.2853 0.5195
10.1277 6.5394 25.2781 -0.8863 -0.3682 0.2808
15.6275 8.2270 15.7195 -0.9159 -0.3799 -0.1300
-17.6555 -8.5755 -8.7756 0.8604 0.3566 0.3641
-15.6586 -8.2343 -15.6383 0.9155 0.3797 0.1329
-11.0732 -6.8673 -24.1065 0.9006 0.3740 -0.2216
3.8121 19.0930 -19.1755 0.2738 -0.6621 -0.6976
-2.1131 23.0336 -10.8832 0.3603 -0.8695 -0.3379
-10.3345 20.7516 5.5817 0.3624 -0.8722 0.3284
-13.2973 14.4205 15.0405 0.2792 -0.6706 0.6872
-0.8310 -19.9511 18.5409 -0.3837 0.7043 0.5973
1.7216 -21.4615 15.3074 -0.4271 0.7845 0.4496

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0473
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  36.00   1.00   17.37    --   19.75-117.00-129.00   25
  2  ω     38.00  63.00   1.00   17.37    --   19.75-161.00  79.00   25
  3  ω    -70.00 -45.00   1.00   17.37    --  -19.91 117.00 -42.00   25
  4  ω    -97.00 -72.00   1.00   17.37    --  -19.91 161.00 108.00   25
  5  ω    -54.00  36.00   1.00   17.37    --   19.75 -38.00-150.00   90
  6  ω    -12.00  60.00   1.00   17.37    --   19.75 -99.00 120.00   72
  7  ω     -4.00  94.00   1.00   17.37    --   19.75  38.00  90.00   98
  8  ω    -52.00  20.00   1.00   17.37    --  -19.91  77.00  60.00   72
  9  ω    -42.00  12.00   1.00   17.37    --  -19.91 -77.00-150.00   54
 10  ω    -91.00 -33.00   1.00   17.37    --  -19.91 -57.00-180.00   58
 11  ω    -43.00 -17.00   1.00   17.37    --  -19.91  38.00-180.00   26
 12  ω    -32.00   4.00   1.00   17.37    --  -19.91 -77.00  60.00   36
 13  ω      7.00  32.00   1.00   17.37    --  -19.91  38.00-180.00   25
 14  ω    -11.00  21.00   1.00   17.37    --  -19.91  77.00  90.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402834000
_diffrn_orient_matrix_UB_12      0.0026795000
_diffrn_orient_matrix_UB_13      -0.0196172000
_diffrn_orient_matrix_UB_21      0.0016203000
_diffrn_orient_matrix_UB_22      -0.0399104000
_diffrn_orient_matrix_UB_23      -0.0048896000
_diffrn_orient_matrix_UB_31      -0.0300688000
_diffrn_orient_matrix_UB_32      -0.0057794000
_diffrn_orient_matrix_UB_33      0.0246500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                19800
_reflns_number_total             22528
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         5.384
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.440(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         22528
_refine_ls_number_restraints     1624
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.006
_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)+(0.1557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1974
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.560(11)
 0.440(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C107-C105 = C108-C105 = C106-C105 = C104-C101 = C101-C103 = C102-C101 = C112-
 C109 = C110-C109 = C111-C109 = C67-C65 = C65-C66 = C68-C65 = C72-C69 = C70-C69
 = C71-C69 = C61-C62 = C64-C61 = C63-C61 = C43-C41 = C42-C41 = C44-C41 = C46-
 C45 = C47-C45 = C48-C45 = C50-C49 = C52-C49 = C51-C49 = C12-C9 = C10-C9 = C11-
 C9 = C2-C1 = C4-C1 = C3-C1 = C26-C25 = C27-C25 = C25-C28 = C24-C21 = C22-C21 =
 C23-C21 = C7-C5 = C6-C5 = C8-C5 = C32-C29 = C30-C29 = C31-C29 = C82-C81 = C83-
 C81 = C84-C81 = C89-C91 = C89-C92 = C89-C90 = C86-C85 = C88-C85 = C87-C85
 1.54 with sigma of 0.02
 O102-C101 = O63-C65 = O64-C69 = O62-C61 = O42-C41 = O43-C45 = O44-C49 = O4-C9
 = O2-C1 = O23-C25 = O24-C29 = O3-C5 = O22-C21 = O82-C81 = O83-C85 = O84-C89 =
 O103-C105 = O104-C109
 1.43 with sigma of 0.02
 C10-O4
 2.4 with sigma of 0.02
 O103-C108
 2.4 with sigma of 0.02
 C70-C71 \\sim C71-C72 \\sim C70-C72
 with sigma of 0.02
 C10-C11 \\sim C11-C12 \\sim C10-C12
 with sigma of 0.02
 C4-C3 \\sim C3-C2 \\sim C2-C4
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C6-C8
 with sigma of 0.02
 C31-C30 \\sim C30-C32 \\sim C31-C32
 with sigma of 0.02
 C22-C24 \\sim C24-C23 \\sim C22-C23
 with sigma of 0.02
 C28-C27 \\sim C27-C26 \\sim C26-C28
 with sigma of 0.02
 C42-C43 \\sim C43-C44 \\sim C42-C44
 with sigma of 0.02
 C48-C46 \\sim C46-C47 \\sim C47-C48
 with sigma of 0.02
 C50-C52 \\sim C52-C51 \\sim C50-C51
 with sigma of 0.02
 C63-C62 \\sim C62-C64 \\sim C63-C64
 with sigma of 0.02
 C68-C66 \\sim C66-C67 \\sim C67-C68
 with sigma of 0.02
 C86-C87 \\sim C87-C88 \\sim C86-C88
 with sigma of 0.02
 C90-C92 \\sim C92-C91 \\sim C90-C91
 with sigma of 0.02
 C82-C83 \\sim C83-C84 \\sim C82-C84
 with sigma of 0.02
 C102-C103 \\sim C103-C104 \\sim C102-C104
 with sigma of 0.02
 C106-C108 \\sim C108-C107 \\sim C106-C107
 with sigma of 0.02
 C112-C110 \\sim C110-C111 \\sim C111-C112
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim
C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim
C112 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim O1 \\sim O2 \\sim O3
\\sim O4 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O41 \\sim O42 \\sim O43
\\sim O44 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O81 \\sim O82 \\sim O83
\\sim O84 \\sim O101 \\sim O102 \\sim O103 \\sim O104 \\sim O121: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O42) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed X: U1(0.79161) U2(0.760409)
 Fixed Y: U1(0.363481) U2(0.482689)
 Fixed Z: U1(0.68844) U2(0.80173)
7.a Secondary CH2 refined with riding coordinates:
 C121(H12D,H12E), C122(H12F,H12G), C123(H12H,H12I), C124(H12J,H12K)
7.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F),
 C111(H11G,H11H,H11I), C112(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.791610 0.363481 0.688440 0.04131(15) Uani 1 1 d . . . . .
U2 U 0.760409 0.482689 0.801730 0.04205(15) Uani 1 1 d . . . . .
Si1 Si 0.7457(4) 0.1542(3) 0.7005(2) 0.0605(12) Uani 1 1 d . . . . .
Si2 Si 1.0333(3) 0.3404(3) 0.6323(2) 0.0519(10) Uani 1 1 d . . . . .
Si3 Si 0.6706(4) 0.3894(3) 0.5389(2) 0.0577(11) Uani 1 1 d . . . . .
Si4 Si 0.6333(4) 0.6665(3) 0.7818(2) 0.0594(12) Uani 1 1 d . . . . .
Si5 Si 0.9547(5) 0.5560(4) 0.9022(3) 0.086(2) Uani 1 1 d . . . . .
Si6 Si 0.6180(4) 0.4185(3) 0.9282(2) 0.0593(11) Uani 1 1 d . . . . .
O1 O 0.7731(8) 0.2423(7) 0.6947(5) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.7814(17) 0.1026(12) 0.6526(8) 0.114(5) Uani 1 1 d D U . . .
O3 O 0.7812(15) 0.1289(7) 0.7674(6) 0.087(4) Uani 1 1 d D U . . .
O4 O 0.6357(17) 0.1410(14) 0.7085(11) 0.131(5) Uani 1 1 d D U . . .
O21 O 0.9238(7) 0.3504(7) 0.6518(5) 0.052(2) Uani 1 1 d . . . . .
O22 O 1.0841(10) 0.4181(8) 0.6180(6) 0.072(3) Uani 1 1 d D U . . .
O23 O 1.0387(10) 0.2870(8) 0.5733(6) 0.066(3) Uani 1 1 d D U . . .
O24 O 1.0804(11) 0.2959(9) 0.6881(7) 0.078(3) Uani 1 1 d D U . . .
O41 O 0.7224(8) 0.3842(7) 0.6042(5) 0.056(3) Uani 1 1 d . . . . .
O42 O 0.5586(11) 0.3743(12) 0.5415(8) 0.096(4) Uani 1 1 d D U . . .
O43 O 0.6714(12) 0.4707(10) 0.5099(7) 0.092(4) Uani 1 1 d D U . . .
O44 O 0.7102(14) 0.3243(11) 0.4968(7) 0.099(4) Uani 1 1 d D U . . .
O61 O 0.6892(9) 0.5866(6) 0.7861(5) 0.054(2) Uani 1 1 d . . . . .
O62 O 0.6280(15) 0.7015(13) 0.7159(8) 0.111(5) Uani 1 1 d D U . . .
O63 O 0.6682(14) 0.7144(10) 0.8364(8) 0.098(4) Uani 1 1 d D U . . .
O64 O 0.5162(13) 0.6577(15) 0.7923(12) 0.127(6) Uani 1 1 d D U . . .
O81 O 0.8700(9) 0.5199(7) 0.8606(5) 0.059(3) Uani 1 1 d . . . . .
O82 O 0.9811(15) 0.6376(11) 0.8884(10) 0.110(5) Uani 1 1 d D U . . .
O83 O 0.9252(18) 0.5619(14) 0.9741(9) 0.126(6) Uani 1 1 d D U . . .
O84 O 1.0394(10) 0.4944(9) 0.9049(7) 0.087(4) Uani 1 1 d D U . . .
O101 O 0.6762(10) 0.4498(7) 0.8731(5) 0.059(3) Uani 1 1 d . . . . .
O102 O 0.5948(10) 0.4860(9) 0.9741(7) 0.080(3) Uani 1 1 d D U . . .
O103 O 0.6918(15) 0.3602(11) 0.9561(7) 0.105(4) Uani 1 1 d D U . . .
O104 O 0.5196(13) 0.3819(10) 0.9059(9) 0.099(4) Uani 1 1 d D U . . .
O121 O 0.8569(8) 0.3542(7) 0.8005(4) 0.052(2) Uani 1 1 d . U . . .
N1 N 0.6900(12) 0.3947(10) 0.7419(7) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.8307(9) 0.4774(8) 0.7329(6) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.8449(19) 0.0853(13) 0.6048(10) 0.111(5) Uani 1 1 d D U . . .
C2 C 0.922(3) 0.112(2) 0.6481(15) 0.138(8) Uani 1 1 d D U . . .
H2A H 0.983316 0.107631 0.629034 0.207 Uiso 1 1 calc R U . . .
H2B H 0.910178 0.164815 0.659258 0.207 Uiso 1 1 calc R U . . .
H2C H 0.921664 0.079734 0.684245 0.207 Uiso 1 1 calc R U . . .
C3 C 0.814(3) 0.1436(18) 0.5558(14) 0.135(9) Uani 1 1 d D U . . .
H3A H 0.853659 0.136923 0.520447 0.202 Uiso 1 1 calc R U . . .
H3B H 0.747662 0.135447 0.544308 0.202 Uiso 1 1 calc R U . . .
H3C H 0.822674 0.195424 0.571490 0.202 Uiso 1 1 calc R U . . .
C4 C 0.823(3) 0.0035(15) 0.5953(15) 0.142(9) Uani 1 1 d D U . . .
H4A H 0.862114 -0.016476 0.563108 0.213 Uiso 1 1 calc R U . . .
H4B H 0.836765 -0.024701 0.632504 0.213 Uiso 1 1 calc R U . . .
H4C H 0.755871 -0.002247 0.583942 0.213 Uiso 1 1 calc R U . . .
C5 C 0.7817(19) 0.0584(10) 0.7989(9) 0.096(5) Uani 1 1 d D U . . .
C6 C 0.729(2) -0.0050(12) 0.7601(12) 0.116(8) Uani 1 1 d D U . . .
H6A H 0.729846 -0.053258 0.782251 0.173 Uiso 1 1 calc R U . . .
H6B H 0.663195 0.010569 0.751953 0.173 Uiso 1 1 calc R U . . .
H6C H 0.761252 -0.011665 0.721935 0.173 Uiso 1 1 calc R U . . .
C7 C 0.885(2) 0.0389(18) 0.8067(15) 0.130(8) Uani 1 1 d D U . . .
H7A H 0.892091 -0.009574 0.828261 0.195 Uiso 1 1 calc R U . . .
H7B H 0.913867 0.034347 0.767114 0.195 Uiso 1 1 calc R U . . .
H7C H 0.917787 0.079214 0.829751 0.195 Uiso 1 1 calc R U . . .
C8 C 0.733(2) 0.0751(14) 0.8569(10) 0.114(8) Uani 1 1 d D U . . .
H8A H 0.730282 0.028575 0.881224 0.171 Uiso 1 1 calc R U . . .
H8B H 0.767746 0.114565 0.879242 0.171 Uiso 1 1 calc R U . . .
H8C H 0.667955 0.092871 0.847957 0.171 Uiso 1 1 calc R U . . .
C9 C 0.551(2) 0.1390(18) 0.6770(14) 0.139(6) Uani 1 1 d D U . . .
C10 C 0.556(3) 0.171(2) 0.6148(14) 0.164(10) Uani 1 1 d D U . . .
H10A H 0.493891 0.167986 0.594767 0.246 Uiso 1 1 calc R U . . .
H10B H 0.576737 0.224332 0.617083 0.246 Uiso 1 1 calc R U . . .
H10C H 0.602246 0.141610 0.591957 0.246 Uiso 1 1 calc R U . . .
C11 C 0.536(3) 0.0533(17) 0.666(2) 0.158(10) Uani 1 1 d D U . . .
H11A H 0.476455 0.045431 0.643016 0.237 Uiso 1 1 calc R U . . .
H11B H 0.588853 0.033442 0.642415 0.237 Uiso 1 1 calc R U . . .
H11C H 0.533856 0.026435 0.704178 0.237 Uiso 1 1 calc R U . . .
C12 C 0.455(3) 0.162(2) 0.699(2) 0.156(10) Uani 1 1 d D U . . .
H12A H 0.407359 0.154542 0.666785 0.235 Uiso 1 1 calc R U . . .
H12B H 0.439106 0.130699 0.733761 0.235 Uiso 1 1 calc R U . . .
H12C H 0.456548 0.215818 0.710777 0.235 Uiso 1 1 calc R U . . .
C21 C 1.1036(12) 0.4903(10) 0.6453(7) 0.070(4) Uani 1 1 d D U . . .
C22 C 1.1978(14) 0.5129(14) 0.6201(10) 0.087(6) Uani 1 1 d D U . . .
H22A H 1.217106 0.562486 0.636610 0.130 Uiso 1 1 calc R U . . .
H22B H 1.245614 0.474560 0.631192 0.130 Uiso 1 1 calc R U . . .
H22C H 1.191871 0.516390 0.576227 0.130 Uiso 1 1 calc R U . . .
C23 C 1.1081(17) 0.4829(15) 0.7138(8) 0.091(6) Uani 1 1 d D U . . .
H23A H 1.121529 0.532851 0.731761 0.136 Uiso 1 1 calc R U . . .
H23B H 1.047187 0.464068 0.727848 0.136 Uiso 1 1 calc R U . . .
H23C H 1.158464 0.447077 0.725616 0.136 Uiso 1 1 calc R U . . .
C24 C 1.0242(17) 0.5470(15) 0.6269(12) 0.096(6) Uani 1 1 d D U . . .
H24A H 1.037273 0.596610 0.645492 0.144 Uiso 1 1 calc R U . . .
H24B H 1.021880 0.552501 0.583043 0.144 Uiso 1 1 calc R U . . .
H24C H 0.963202 0.527725 0.640451 0.144 Uiso 1 1 calc R U . . .
C25 C 1.0507(13) 0.3052(9) 0.5109(8) 0.069(4) Uani 1 1 d D U . . .
C26 C 0.9795(15) 0.3642(12) 0.4887(11) 0.089(6) Uani 1 1 d D U . . .
H26A H 0.989850 0.375054 0.446174 0.133 Uiso 1 1 calc R U . . .
H26B H 0.915110 0.344506 0.493391 0.133 Uiso 1 1 calc R U . . .
H26C H 0.987525 0.411036 0.512215 0.133 Uiso 1 1 calc R U . . .
C27 C 1.1506(14) 0.3300(13) 0.4984(13) 0.091(6) Uani 1 1 d D U . . .
H27A H 1.155674 0.341761 0.455522 0.136 Uiso 1 1 calc R U . . .
H27B H 1.166215 0.375413 0.522218 0.136 Uiso 1 1 calc R U . . .
H27C H 1.194771 0.288843 0.509242 0.136 Uiso 1 1 calc R U . . .
C28 C 1.0298(17) 0.2283(11) 0.4804(10) 0.085(6) Uani 1 1 d D U . . .
H28A H 1.035915 0.233555 0.436838 0.128 Uiso 1 1 calc R U . . .
H28B H 1.075045 0.190076 0.495642 0.128 Uiso 1 1 calc R U . . .
H28C H 0.965208 0.212179 0.489334 0.128 Uiso 1 1 calc R U . . .
C29 C 1.1627(15) 0.2521(13) 0.6989(9) 0.093(4) Uani 1 1 d D U . . .
C30 C 1.247(2) 0.2938(19) 0.6724(14) 0.129(8) Uani 1 1 d D U . . .
H30A H 1.304780 0.263970 0.679667 0.194 Uiso 1 1 calc R U . . .
H30B H 1.236052 0.300468 0.629068 0.194 Uiso 1 1 calc R U . . .
H30C H 1.254002 0.343875 0.691592 0.194 Uiso 1 1 calc R U . . .
C31 C 1.157(2) 0.1733(15) 0.6677(13) 0.117(8) Uani 1 1 d D U . . .
H31A H 1.214946 0.144688 0.676315 0.175 Uiso 1 1 calc R U . . .
H31B H 1.102282 0.145037 0.682903 0.175 Uiso 1 1 calc R U . . .
H31C H 1.148472 0.180411 0.624187 0.175 Uiso 1 1 calc R U . . .
C32 C 1.1849(19) 0.2400(17) 0.7651(9) 0.106(7) Uani 1 1 d D U . . .
H32A H 1.242639 0.209287 0.769863 0.159 Uiso 1 1 calc R U . . .
H32B H 1.194559 0.289419 0.784800 0.159 Uiso 1 1 calc R U . . .
H32C H 1.131966 0.213383 0.783515 0.159 Uiso 1 1 calc R U . . .
C41 C 0.4803(18) 0.4183(16) 0.5605(11) 0.111(5) Uani 1 1 d D U . . .
C42 C 0.406(3) 0.357(2) 0.5495(17) 0.158(10) Uani 1 1 d D U . . .
H42A H 0.343526 0.376507 0.560303 0.237 Uiso 1 1 calc R U . . .
H42B H 0.404640 0.342564 0.506948 0.237 Uiso 1 1 calc R U . . .
H42C H 0.421463 0.312217 0.574216 0.237 Uiso 1 1 calc R U . . .
C43 C 0.490(3) 0.425(2) 0.6289(11) 0.133(9) Uani 1 1 d D U . . .
H43A H 0.437664 0.455561 0.644045 0.199 Uiso 1 1 calc R U . . .
H43B H 0.489790 0.374633 0.647084 0.199 Uiso 1 1 calc R U . . .
H43C H 0.550505 0.450866 0.639463 0.199 Uiso 1 1 calc R U . . .
C44 C 0.437(3) 0.493(2) 0.5379(17) 0.168(11) Uani 1 1 d D U . . .
H44A H 0.382675 0.506198 0.562405 0.253 Uiso 1 1 calc R U . . .
H44B H 0.484535 0.533470 0.540848 0.253 Uiso 1 1 calc R U . . .
H44C H 0.415765 0.486911 0.495849 0.253 Uiso 1 1 calc R U . . .
C45 C 0.7484(17) 0.5251(13) 0.4954(10) 0.099(5) Uani 1 1 d D U . . .
C46 C 0.827(2) 0.5280(16) 0.5476(13) 0.121(8) Uani 1 1 d D U . . .
H46A H 0.876480 0.564094 0.536877 0.181 Uiso 1 1 calc R U . . .
H46B H 0.797776 0.544356 0.584987 0.181 Uiso 1 1 calc R U . . .
H46C H 0.854495 0.477185 0.553182 0.181 Uiso 1 1 calc R U . . .
C47 C 0.703(3) 0.6050(16) 0.4946(13) 0.125(8) Uani 1 1 d D U . . .
H47A H 0.751009 0.643096 0.485141 0.188 Uiso 1 1 calc R U . . .
H47B H 0.651698 0.606596 0.464001 0.188 Uiso 1 1 calc R U . . .
H47C H 0.677123 0.615975 0.534136 0.188 Uiso 1 1 calc R U . . .
C48 C 0.800(2) 0.510(2) 0.4375(12) 0.129(9) Uani 1 1 d D U . . .
H48A H 0.848797 0.548433 0.432163 0.194 Uiso 1 1 calc R U . . .
H48B H 0.829403 0.459152 0.439637 0.194 Uiso 1 1 calc R U . . .
H48C H 0.754449 0.511311 0.403435 0.194 Uiso 1 1 calc R U . . .
C49 C 0.6733(16) 0.2887(13) 0.4437(9) 0.100(5) Uani 1 1 d D U . . .
C50 C 0.6085(17) 0.2219(14) 0.4594(11) 0.099(6) Uani 1 1 d D U . . .
H50A H 0.583878 0.198198 0.422336 0.148 Uiso 1 1 calc R U . . .
H50B H 0.644665 0.184254 0.483076 0.148 Uiso 1 1 calc R U . . .
H50C H 0.555566 0.240666 0.482937 0.148 Uiso 1 1 calc R U . . .
C51 C 0.6208(16) 0.3479(14) 0.4026(9) 0.092(6) Uani 1 1 d D U . . .
H51A H 0.595988 0.322405 0.366270 0.139 Uiso 1 1 calc R U . . .
H51B H 0.568322 0.370485 0.424358 0.139 Uiso 1 1 calc R U . . .
H51C H 0.665239 0.388013 0.391221 0.139 Uiso 1 1 calc R U . . .
C52 C 0.7639(15) 0.2577(14) 0.4139(10) 0.096(6) Uani 1 1 d D U . . .
H52A H 0.746195 0.231695 0.376257 0.144 Uiso 1 1 calc R U . . .
H52B H 0.806573 0.300190 0.405330 0.144 Uiso 1 1 calc R U . . .
H52C H 0.796081 0.221753 0.441213 0.144 Uiso 1 1 calc R U . . .
C61 C 0.6971(17) 0.7259(15) 0.6735(10) 0.112(6) Uani 1 1 d D U . . .
C62 C 0.7627(19) 0.6603(16) 0.6576(10) 0.100(7) Uani 1 1 d D U . . .
H62A H 0.809109 0.677975 0.628760 0.151 Uiso 1 1 calc R U . . .
H62B H 0.795813 0.642127 0.694142 0.151 Uiso 1 1 calc R U . . .
H62C H 0.725213 0.618658 0.639795 0.151 Uiso 1 1 calc R U . . .
C63 C 0.648(2) 0.752(2) 0.6151(12) 0.141(10) Uani 1 1 d D U . . .
H63A H 0.696175 0.768196 0.586725 0.212 Uiso 1 1 calc R U . . .
H63B H 0.611647 0.709436 0.597671 0.212 Uiso 1 1 calc R U . . .
H63C H 0.605690 0.794401 0.623376 0.212 Uiso 1 1 calc R U . . .
C64 C 0.762(2) 0.7907(17) 0.6928(15) 0.131(9) Uani 1 1 d D U . . .
H64A H 0.805837 0.802172 0.660425 0.197 Uiso 1 1 calc R U . . .
H64B H 0.724304 0.836024 0.701366 0.197 Uiso 1 1 calc R U . . .
H64C H 0.798655 0.775862 0.729030 0.197 Uiso 1 1 calc R U . . .
C65 C 0.6357(15) 0.7820(10) 0.8662(9) 0.082(4) Uani 1 1 d D U . . .
C66 C 0.7227(18) 0.8248(14) 0.8870(11) 0.096(6) Uani 1 1 d D U . . .
H66A H 0.703834 0.871536 0.907602 0.144 Uiso 1 1 calc R U . . .
H66B H 0.760352 0.792873 0.914695 0.144 Uiso 1 1 calc R U . . .
H66C H 0.760583 0.837949 0.852171 0.144 Uiso 1 1 calc R U . . .
C67 C 0.577(2) 0.7620(14) 0.9187(11) 0.111(7) Uani 1 1 d D U . . .
H67A H 0.555842 0.808714 0.938229 0.167 Uiso 1 1 calc R U . . .
H67B H 0.521976 0.732280 0.904860 0.167 Uiso 1 1 calc R U . . .
H67C H 0.615230 0.731726 0.947371 0.167 Uiso 1 1 calc R U . . .
C68 C 0.5771(16) 0.8331(12) 0.8245(11) 0.091(6) Uani 1 1 d D U . . .
H68A H 0.556570 0.878239 0.846597 0.136 Uiso 1 1 calc R U . . .
H68B H 0.615468 0.848930 0.790605 0.136 Uiso 1 1 calc R U . . .
H68C H 0.521298 0.805090 0.809364 0.136 Uiso 1 1 calc R U . . .
C69 C 0.4396(16) 0.6266(16) 0.7630(12) 0.125(6) Uani 1 1 d D U . . .
C70 C 0.456(3) 0.5424(17) 0.7668(18) 0.153(10) Uani 1 1 d D U . . .
H70A H 0.402769 0.515743 0.746476 0.230 Uiso 1 1 calc R U . . .
H70B H 0.514918 0.529443 0.747269 0.230 Uiso 1 1 calc R U . . .
H70C H 0.459506 0.526852 0.809090 0.230 Uiso 1 1 calc R U . . .
C71 C 0.418(2) 0.649(2) 0.6995(14) 0.147(10) Uani 1 1 d D U . . .
H71A H 0.361434 0.622485 0.684629 0.221 Uiso 1 1 calc R U . . .
H71B H 0.407228 0.704456 0.697564 0.221 Uiso 1 1 calc R U . . .
H71C H 0.472011 0.636142 0.674515 0.221 Uiso 1 1 calc R U . . .
C72 C 0.358(2) 0.649(3) 0.8034(17) 0.164(11) Uani 1 1 d D U . . .
H72A H 0.297919 0.629043 0.786132 0.247 Uiso 1 1 calc R U . . .
H72B H 0.368504 0.627387 0.843603 0.247 Uiso 1 1 calc R U . . .
H72C H 0.353916 0.704541 0.806172 0.247 Uiso 1 1 calc R U . . .
C81 C 1.0108(17) 0.6768(14) 0.8345(12) 0.113(5) Uani 1 1 d D U . . .
C82 C 0.9477(19) 0.6541(18) 0.7822(14) 0.119(8) Uani 1 1 d D U . . .
H82A H 0.967826 0.680599 0.745922 0.179 Uiso 1 1 calc R U . . .
H82B H 0.952056 0.598926 0.776021 0.179 Uiso 1 1 calc R U . . .
H82C H 0.881989 0.667853 0.790450 0.179 Uiso 1 1 calc R U . . .
C83 C 1.1164(18) 0.663(2) 0.8218(18) 0.135(9) Uani 1 1 d D U . . .
H83A H 1.133418 0.690161 0.785233 0.203 Uiso 1 1 calc R U . . .
H83B H 1.155542 0.681211 0.855800 0.203 Uiso 1 1 calc R U . . .
H83C H 1.127156 0.608132 0.816269 0.203 Uiso 1 1 calc R U . . .
C84 C 0.998(2) 0.7599(14) 0.8546(16) 0.123(8) Uani 1 1 d D U . . .
H84A H 1.015643 0.794168 0.821994 0.185 Uiso 1 1 calc R U . . .
H84B H 0.931442 0.768578 0.864378 0.185 Uiso 1 1 calc R U . . .
H84C H 1.038358 0.769862 0.890190 0.185 Uiso 1 1 calc R U . . .
C85 C 0.8751(19) 0.6178(15) 1.0045(10) 0.122(6) Uani 1 1 d D U . . .
C86 C 0.779(2) 0.631(2) 0.9728(12) 0.123(9) Uani 1 1 d D U . . .
H86A H 0.744074 0.669908 0.994199 0.184 Uiso 1 1 calc R U . . .
H86B H 0.788985 0.647150 0.931371 0.184 Uiso 1 1 calc R U . . .
H86C H 0.742991 0.582963 0.972552 0.184 Uiso 1 1 calc R U . . .
C87 C 0.917(3) 0.6950(17) 1.0179(13) 0.131(9) Uani 1 1 d D U . . .
H87A H 0.870979 0.725905 1.039388 0.196 Uiso 1 1 calc R U . . .
H87B H 0.974719 0.689074 1.042930 0.196 Uiso 1 1 calc R U . . .
H87C H 0.932554 0.720277 0.980153 0.196 Uiso 1 1 calc R U . . .
C88 C 0.856(3) 0.578(2) 1.0646(12) 0.148(10) Uani 1 1 d D U . . .
H88A H 0.820675 0.612025 1.090456 0.222 Uiso 1 1 calc R U . . .
H88B H 0.819317 0.531337 1.056959 0.222 Uiso 1 1 calc R U . . .
H88C H 0.916761 0.564505 1.084501 0.222 Uiso 1 1 calc R U . . .
C89 C 1.1256(15) 0.4866(13) 0.9388(10) 0.106(5) Uani 1 1 d D U . . .
C90 C 1.189(2) 0.4497(18) 0.8932(15) 0.136(9) Uani 1 1 d D U . . .
H90A H 1.251714 0.441080 0.911447 0.205 Uiso 1 1 calc R U . . .
H90B H 1.161136 0.400832 0.880491 0.205 Uiso 1 1 calc R U . . .
H90C H 1.193952 0.483183 0.858244 0.205 Uiso 1 1 calc R U . . .
C91 C 1.097(2) 0.4367(17) 0.9923(12) 0.134(8) Uani 1 1 d D U . . .
H91A H 1.152532 0.427890 1.018766 0.201 Uiso 1 1 calc R U . . .
H91B H 1.047747 0.462719 1.014797 0.201 Uiso 1 1 calc R U . . .
H91C H 1.072596 0.387782 0.977390 0.201 Uiso 1 1 calc R U . . .
C92 C 1.162(2) 0.5669(14) 0.9594(13) 0.121(8) Uani 1 1 d D U . . .
H92A H 1.221191 0.561304 0.982711 0.181 Uiso 1 1 calc R U . . .
H92B H 1.172499 0.598677 0.924009 0.181 Uiso 1 1 calc R U . . .
H92C H 1.114088 0.591047 0.984415 0.181 Uiso 1 1 calc R U . . .
C101 C 0.5119(13) 0.5251(10) 0.9928(9) 0.075(4) Uani 1 1 d D U . . .
C102 C 0.460(2) 0.5608(14) 0.9383(10) 0.101(6) Uani 1 1 d D U . . .
H10D H 0.403630 0.587510 0.951548 0.152 Uiso 1 1 calc R U . . .
H10E H 0.502625 0.597034 0.918863 0.152 Uiso 1 1 calc R U . . .
H10F H 0.441919 0.520720 0.909661 0.152 Uiso 1 1 calc R U . . .
C103 C 0.4459(15) 0.4666(12) 1.0229(10) 0.086(6) Uani 1 1 d D U . . .
H10G H 0.388459 0.492419 1.036040 0.130 Uiso 1 1 calc R U . . .
H10H H 0.428448 0.426585 0.993885 0.130 Uiso 1 1 calc R U . . .
H10I H 0.478927 0.443709 1.057711 0.130 Uiso 1 1 calc R U . . .
C104 C 0.5446(19) 0.5848(11) 1.0382(10) 0.089(6) Uani 1 1 d D U . . .
H10J H 0.489590 0.613141 1.052279 0.134 Uiso 1 1 calc R U . . .
H10K H 0.576729 0.559800 1.072442 0.134 Uiso 1 1 calc R U . . .
H10L H 0.588578 0.620089 1.019203 0.134 Uiso 1 1 calc R U . . .
C105 C 0.724(2) 0.3354(14) 1.0124(10) 0.115(6) Uani 1 1 d D U . . .
C106 C 0.727(3) 0.2539(15) 1.0256(18) 0.146(10) Uani 1 1 d D U . . .
H10M H 0.750611 0.246111 1.066881 0.219 Uiso 1 1 calc R U . . .
H10N H 0.662816 0.232454 1.021159 0.219 Uiso 1 1 calc R U . . .
H10O H 0.768869 0.228529 0.997554 0.219 Uiso 1 1 calc R U . . .
C107 C 0.679(3) 0.3724(19) 1.0681(13) 0.136(9) Uani 1 1 d D U . . .
H10P H 0.706997 0.350120 1.104785 0.204 Uiso 1 1 calc R U . . .
H10Q H 0.690624 0.427378 1.067761 0.204 Uiso 1 1 calc R U . . .
H10R H 0.610251 0.363039 1.067019 0.204 Uiso 1 1 calc R U . . .
C108 C 0.827(2) 0.363(2) 1.0204(17) 0.168(11) Uani 1 1 d D U . . .
H10S H 0.852794 0.347079 1.059713 0.251 Uiso 1 1 calc R U . . .
H10T H 0.865794 0.341610 0.988597 0.251 Uiso 1 1 calc R U . . .
H10U H 0.828946 0.419077 1.017862 0.251 Uiso 1 1 calc R U . . .
C109 C 0.4850(15) 0.3229(11) 0.8686(10) 0.087(4) Uani 1 1 d D U . . .
C110 C 0.5673(19) 0.2654(14) 0.8553(12) 0.101(7) Uani 1 1 d D U . . .
H11D H 0.542870 0.224369 0.829263 0.152 Uiso 1 1 calc R U . . .
H11E H 0.618355 0.292183 0.835067 0.152 Uiso 1 1 calc R U . . .
H11F H 0.591810 0.243668 0.893160 0.152 Uiso 1 1 calc R U . . .
C111 C 0.4544(19) 0.3677(19) 0.8127(12) 0.112(7) Uani 1 1 d D U . . .
H11G H 0.428286 0.332665 0.782268 0.167 Uiso 1 1 calc R U . . .
H11H H 0.405959 0.405023 0.823306 0.167 Uiso 1 1 calc R U . . .
H11I H 0.509352 0.394267 0.796650 0.167 Uiso 1 1 calc R U . . .
C112 C 0.4050(18) 0.2859(14) 0.9049(12) 0.102(7) Uani 1 1 d D U . . .
H11J H 0.376839 0.243781 0.881723 0.153 Uiso 1 1 calc R U . . .
H11K H 0.431288 0.266557 0.943122 0.153 Uiso 1 1 calc R U . . .
H11L H 0.356148 0.324080 0.912815 0.153 Uiso 1 1 calc R U . . .
C121 C 0.9643(12) 0.3621(12) 0.8101(8) 0.060(3) Uani 1 1 d . U . . .
H12D H 0.982766 0.415110 0.820119 0.072 Uiso 1 1 calc R U . . .
H12E H 0.999130 0.344831 0.774563 0.072 Uiso 1 1 calc R U . . .
C122 C 0.9805(16) 0.3065(12) 0.8658(9) 0.067(4) Uani 1 1 d . U . . .
H12F H 1.045094 0.284577 0.865612 0.081 Uiso 1 1 calc R U . . .
H12G H 0.972564 0.334358 0.904034 0.081 Uiso 1 1 calc R U . . .
C123 C 0.9088(17) 0.2461(13) 0.8591(10) 0.074(4) Uani 1 1 d . U . . .
H12H H 0.897598 0.220643 0.898018 0.089 Uiso 1 1 calc R U . . .
H12I H 0.927913 0.207479 0.829356 0.089 Uiso 1 1 calc R U . . .
C124 C 0.8204(15) 0.2905(10) 0.8368(8) 0.060(3) Uani 1 1 d . U . . .
H12J H 0.778168 0.257325 0.812011 0.072 Uiso 1 1 calc R U . . .
H12K H 0.784440 0.309993 0.871211 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.31400(5) . ?
U1 O1 2.148(12) . ?
U1 O21 2.068(9) . ?
U1 O41 2.122(11) . ?
U1 O121 2.640(10) . ?
U1 N1 1.966(16) . ?
U1 N2 2.292(13) . ?
U2 O61 2.107(11) . ?
U2 O81 2.104(11) . ?
U2 O101 2.090(12) . ?
U2 O121 2.636(11) . ?
U2 N1 2.252(16) . ?
U2 N2 1.850(12) . ?
Si1 O1 1.600(13) . ?
Si1 O2 1.496(18) . ?
Si1 O3 1.620(15) . ?
Si1 O4 1.58(2) . ?
Si2 O21 1.625(11) . ?
Si2 O22 1.577(14) . ?
Si2 O23 1.617(13) . ?
Si2 O24 1.597(16) . ?
Si3 O41 1.611(12) . ?
Si3 O42 1.605(18) . ?
Si3 O43 1.565(18) . ?
Si3 O44 1.589(18) . ?
Si4 O61 1.610(12) . ?
Si4 O62 1.589(18) . ?
Si4 O63 1.548(16) . ?
Si4 O64 1.68(2) . ?
Si5 O81 1.622(13) . ?
Si5 O82 1.51(2) . ?
Si5 O83 1.67(2) . ?
Si5 O84 1.611(15) . ?
Si6 O101 1.590(13) . ?
Si6 O102 1.603(13) . ?
Si6 O103 1.58(2) . ?
Si6 O104 1.597(18) . ?
O2 C1 1.44(2) . ?
O3 C5 1.423(19) . ?
O4 C9 1.37(2) . ?
O22 C21 1.429(18) . ?
O23 C25 1.439(19) . ?
O24 C29 1.41(2) . ?
O42 C41 1.42(2) . ?
O43 C45 1.49(2) . ?
O44 C49 1.42(2) . ?
O62 C61 1.44(2) . ?
O63 C65 1.440(18) . ?
O64 C69 1.36(2) . ?
O82 C81 1.45(2) . ?
O83 C85 1.39(2) . ?
O84 C89 1.420(19) . ?
O102 C101 1.426(19) . ?
O103 C105 1.39(2) . ?
O104 C109 1.41(2) . ?
O121 C121 1.53(2) . ?
O121 C124 1.48(2) . ?
C1 C2 1.50(2) . ?
C1 C3 1.55(2) . ?
C1 C4 1.48(2) . ?
C5 C6 1.58(2) . ?
C5 C7 1.51(2) . ?
C5 C8 1.51(2) . ?
C9 C10 1.50(3) . ?
C9 C11 1.54(3) . ?
C9 C12 1.50(3) . ?
C21 C22 1.51(2) . ?
C21 C23 1.53(2) . ?
C21 C24 1.55(2) . ?
C25 C26 1.52(2) . ?
C25 C27 1.51(2) . ?
C25 C28 1.535(19) . ?
C29 C30 1.53(2) . ?
C29 C31 1.55(2) . ?
C29 C32 1.51(2) . ?
C41 C42 1.52(3) . ?
C41 C43 1.53(2) . ?
C41 C44 1.53(2) . ?
C45 C46 1.58(2) . ?
C45 C47 1.54(2) . ?
C45 C48 1.52(2) . ?
C49 C50 1.53(2) . ?
C49 C51 1.56(2) . ?
C49 C52 1.55(2) . ?
C61 C62 1.52(2) . ?
C61 C63 1.52(2) . ?
C61 C64 1.52(3) . ?
C65 C66 1.50(2) . ?
C65 C67 1.49(2) . ?
C65 C68 1.52(2) . ?
C69 C70 1.50(3) . ?
C69 C71 1.49(3) . ?
C69 C72 1.53(3) . ?
C81 C82 1.50(2) . ?
C81 C83 1.54(2) . ?
C81 C84 1.54(2) . ?
C85 C86 1.53(2) . ?
C85 C87 1.51(2) . ?
C85 C88 1.54(2) . ?
C89 C90 1.51(2) . ?
C89 C91 1.54(2) . ?
C89 C92 1.56(2) . ?
C101 C102 1.53(2) . ?
C101 C103 1.55(2) . ?
C101 C104 1.52(2) . ?
C105 C106 1.46(2) . ?
C105 C107 1.55(2) . ?
C105 C108 1.55(2) . ?
C109 C110 1.57(2) . ?
C109 C111 1.52(2) . ?
C109 C112 1.55(2) . ?
C121 C122 1.59(3) . ?
C122 C123 1.47(3) . ?
C123 C124 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U2 123.8(3) . . ?
O1 U1 O121 85.3(4) . . ?
O1 U1 N2 149.8(4) . . ?
O21 U1 U2 120.6(3) . . ?
O21 U1 O1 91.6(5) . . ?
O21 U1 O41 94.0(4) . . ?
O21 U1 O121 94.0(4) . . ?
O21 U1 N2 93.3(4) . . ?
O41 U1 U2 119.7(3) . . ?
O41 U1 O1 100.0(4) . . ?
O41 U1 O121 170.3(4) . . ?
O41 U1 N2 109.3(5) . . ?
O121 U1 U2 51.0(2) . . ?
N1 U1 U2 41.4(5) . . ?
N1 U1 O1 98.3(6) . . ?
N1 U1 O21 161.8(6) . . ?
N1 U1 O41 99.3(6) . . ?
N1 U1 O121 71.8(5) . . ?
N1 U1 N2 70.5(6) . . ?
N2 U1 U2 32.5(3) . . ?
N2 U1 O121 64.7(4) . . ?
O61 U2 U1 119.6(3) . . ?
O61 U2 O121 169.6(4) . . ?
O61 U2 N1 107.2(5) . . ?
O81 U2 U1 124.0(3) . . ?
O81 U2 O61 100.0(5) . . ?
O81 U2 O121 84.3(4) . . ?
O81 U2 N1 152.4(5) . . ?
O101 U2 U1 119.5(3) . . ?
O101 U2 O61 95.0(4) . . ?
O101 U2 O81 92.1(5) . . ?
O101 U2 O121 94.3(4) . . ?
O101 U2 N1 90.5(5) . . ?
O121 U2 U1 51.2(2) . . ?
N1 U2 U1 35.2(4) . . ?
N1 U2 O121 68.1(5) . . ?
N2 U2 U1 41.7(4) . . ?
N2 U2 O61 99.8(5) . . ?
N2 U2 O81 97.4(5) . . ?
N2 U2 O101 160.7(5) . . ?
N2 U2 O121 70.1(5) . . ?
N2 U2 N1 73.4(6) . . ?
O1 Si1 O3 105.6(7) . . ?
O2 Si1 O1 116.2(10) . . ?
O2 Si1 O3 112.7(11) . . ?
O2 Si1 O4 109.9(14) . . ?
O4 Si1 O1 113.0(11) . . ?
O4 Si1 O3 97.9(12) . . ?
O22 Si2 O21 113.7(7) . . ?
O22 Si2 O23 107.9(7) . . ?
O22 Si2 O24 113.4(9) . . ?
O23 Si2 O21 110.1(7) . . ?
O24 Si2 O21 103.0(7) . . ?
O24 Si2 O23 108.6(8) . . ?
O42 Si3 O41 112.5(8) . . ?
O43 Si3 O41 114.5(8) . . ?
O43 Si3 O42 100.5(10) . . ?
O43 Si3 O44 114.0(11) . . ?
O44 Si3 O41 109.4(8) . . ?
O44 Si3 O42 105.3(10) . . ?
O61 Si4 O64 113.1(11) . . ?
O62 Si4 O61 113.8(9) . . ?
O62 Si4 O64 98.1(12) . . ?
O63 Si4 O61 106.3(8) . . ?
O63 Si4 O62 121.4(12) . . ?
O63 Si4 O64 103.6(12) . . ?
O81 Si5 O83 112.0(11) . . ?
O82 Si5 O81 115.8(10) . . ?
O82 Si5 O83 101.8(13) . . ?
O82 Si5 O84 117.2(11) . . ?
O84 Si5 O81 107.1(7) . . ?
O84 Si5 O83 102.1(10) . . ?
O101 Si6 O102 110.7(7) . . ?
O101 Si6 O104 111.2(9) . . ?
O103 Si6 O101 100.3(9) . . ?
O103 Si6 O102 111.9(10) . . ?
O103 Si6 O104 114.9(10) . . ?
O104 Si6 O102 107.7(8) . . ?
Si1 O1 U1 172.9(8) . . ?
C1 O2 Si1 152(2) . . ?
C5 O3 Si1 133.5(13) . . ?
C9 O4 Si1 142(2) . . ?
Si2 O21 U1 172.2(7) . . ?
C21 O22 Si2 139.9(12) . . ?
C25 O23 Si2 131.6(11) . . ?
C29 O24 Si2 136.5(13) . . ?
Si3 O41 U1 173.3(8) . . ?
C41 O42 Si3 134.0(18) . . ?
C45 O43 Si3 133.4(14) . . ?
C49 O44 Si3 132.8(16) . . ?
Si4 O61 U2 173.9(7) . . ?
C61 O62 Si4 134.7(18) . . ?
C65 O63 Si4 135.3(14) . . ?
C69 O64 Si4 138(2) . . ?
Si5 O81 U2 174.6(9) . . ?
C81 O82 Si5 133.9(17) . . ?
C85 O83 Si5 131(2) . . ?
C89 O84 Si5 135.1(13) . . ?
Si6 O101 U2 175.0(8) . . ?
C101 O102 Si6 136.3(13) . . ?
C105 O103 Si6 139(2) . . ?
C109 O104 Si6 139.9(16) . . ?
U2 O121 U1 77.8(3) . . ?
C121 O121 U1 116.5(8) . . ?
C121 O121 U2 115.5(10) . . ?
C124 O121 U1 116.3(10) . . ?
C124 O121 U2 117.0(9) . . ?
C124 O121 C121 110.5(13) . . ?
U1 N1 U2 103.4(7) . . ?
U2 N2 U1 105.8(6) . . ?
O2 C1 C2 85(2) . . ?
O2 C1 C3 102(2) . . ?
O2 C1 C4 100(2) . . ?
C2 C1 C3 115.5(17) . . ?
C4 C1 C2 122.2(19) . . ?
C4 C1 C3 119.1(17) . . ?
O3 C5 C6 110.3(17) . . ?
O3 C5 C7 104(2) . . ?
O3 C5 C8 104.8(17) . . ?
C7 C5 C6 110.1(16) . . ?
C7 C5 C8 114.3(17) . . ?
C8 C5 C6 112.5(16) . . ?
O4 C9 C10 113(2) . . ?
O4 C9 C11 103(3) . . ?
O4 C9 C12 127(3) . . ?
C10 C9 C11 103(2) . . ?
C10 C9 C12 106(2) . . ?
C12 C9 C11 101(2) . . ?
O22 C21 C22 103.7(16) . . ?
O22 C21 C23 110.5(16) . . ?
O22 C21 C24 109.1(17) . . ?
C22 C21 C23 112.2(15) . . ?
C22 C21 C24 111.8(15) . . ?
C23 C21 C24 109.3(15) . . ?
O23 C25 C26 111.8(15) . . ?
O23 C25 C27 112.1(18) . . ?
O23 C25 C28 101.8(15) . . ?
C26 C25 C28 109.8(15) . . ?
C27 C25 C26 110.9(15) . . ?
C27 C25 C28 110.0(14) . . ?
O24 C29 C30 109(2) . . ?
O24 C29 C31 112.0(19) . . ?
O24 C29 C32 113.1(18) . . ?
C30 C29 C31 106.9(16) . . ?
C32 C29 C30 107.4(17) . . ?
C32 C29 C31 108.6(16) . . ?
O42 C41 C42 96(2) . . ?
O42 C41 C43 107(2) . . ?
O42 C41 C44 133(3) . . ?
C42 C41 C43 105(2) . . ?
C42 C41 C44 107(2) . . ?
C44 C41 C43 106.5(19) . . ?
O43 C45 C46 111(2) . . ?
O43 C45 C47 106(2) . . ?
O43 C45 C48 116(2) . . ?
C47 C45 C46 105.2(17) . . ?
C48 C45 C46 106.7(18) . . ?
C48 C45 C47 111.2(18) . . ?
O44 C49 C50 111(2) . . ?
O44 C49 C51 110.6(18) . . ?
O44 C49 C52 102.8(17) . . ?
C50 C49 C51 111.5(15) . . ?
C50 C49 C52 109.4(16) . . ?
C52 C49 C51 111.5(16) . . ?
O62 C61 C62 111(2) . . ?
O62 C61 C63 110(2) . . ?
O62 C61 C64 117(2) . . ?
C63 C61 C62 106.9(17) . . ?
C64 C61 C62 105.4(18) . . ?
C64 C61 C63 105.9(18) . . ?
O63 C65 C66 106.6(19) . . ?
O63 C65 C67 110.8(19) . . ?
O63 C65 C68 112.3(17) . . ?
C66 C65 C68 108.7(15) . . ?
C67 C65 C66 110.1(16) . . ?
C67 C65 C68 108.3(16) . . ?
O64 C69 C70 105(3) . . ?
O64 C69 C71 119(3) . . ?
O64 C69 C72 103(3) . . ?
C70 C69 C72 110(2) . . ?
C71 C69 C70 110(2) . . ?
C71 C69 C72 110.5(19) . . ?
O82 C81 C82 110(2) . . ?
O82 C81 C83 112(3) . . ?
O82 C81 C84 100(2) . . ?
C82 C81 C83 111.7(19) . . ?
C82 C81 C84 114(2) . . ?
C84 C81 C83 109.1(18) . . ?
O83 C85 C86 110(2) . . ?
O83 C85 C87 122(3) . . ?
O83 C85 C88 102(3) . . ?
C86 C85 C88 107(2) . . ?
C87 C85 C86 107.3(19) . . ?
C87 C85 C88 108.3(18) . . ?
O84 C89 C90 101(2) . . ?
O84 C89 C91 103(2) . . ?
O84 C89 C92 109.7(19) . . ?
C90 C89 C91 116.4(18) . . ?
C90 C89 C92 113.0(17) . . ?
C91 C89 C92 112.0(16) . . ?
O102 C101 C102 110.0(18) . . ?
O102 C101 C103 108.3(15) . . ?
O102 C101 C104 106.8(17) . . ?
C102 C101 C103 109.5(15) . . ?
C104 C101 C102 111.9(15) . . ?
C104 C101 C103 110.2(14) . . ?
O103 C105 C106 120(3) . . ?
O103 C105 C107 117(2) . . ?
O103 C105 C108 107(2) . . ?
C106 C105 C107 105.1(19) . . ?
C106 C105 C108 105(2) . . ?
C107 C105 C108 100.4(19) . . ?
O104 C109 C110 109.7(19) . . ?
O104 C109 C111 101(2) . . ?
O104 C109 C112 104.3(18) . . ?
C111 C109 C110 111.9(16) . . ?
C111 C109 C112 116.6(17) . . ?
C112 C109 C110 112.4(15) . . ?
O121 C121 C122 100.1(15) . . ?
C123 C122 C121 106.3(17) . . ?
C122 C123 C124 102.5(17) . . ?
O121 C124 C123 105.4(16) . . ?

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 O121 C121 C122 -146.6(10) . . . . ?
U1 O121 C124 C123 123.5(13) . . . . ?
U2 O121 C121 C122 124.7(12) . . . . ?
U2 O121 C124 C123 -147.2(11) . . . . ?
Si1 O2 C1 C2 48(5) . . . . ?
Si1 O2 C1 C3 -67(5) . . . . ?
Si1 O2 C1 C4 170(4) . . . . ?
Si1 O3 C5 C6 -5(3) . . . . ?
Si1 O3 C5 C7 113(2) . . . . ?
Si1 O3 C5 C8 -127(2) . . . . ?
Si1 O4 C9 C10 -13(5) . . . . ?
Si1 O4 C9 C11 98(4) . . . . ?
Si1 O4 C9 C12 -147(3) . . . . ?
Si2 O22 C21 C22 147.9(19) . . . . ?
Si2 O22 C21 C23 27(3) . . . . ?
Si2 O22 C21 C24 -93(2) . . . . ?
Si2 O23 C25 C26 -52(2) . . . . ?
Si2 O23 C25 C27 73(2) . . . . ?
Si2 O23 C25 C28 -169.6(14) . . . . ?
Si2 O24 C29 C30 46(3) . . . . ?
Si2 O24 C29 C31 -72(3) . . . . ?
Si2 O24 C29 C32 165.2(18) . . . . ?
Si3 O42 C41 C42 -177(2) . . . . ?
Si3 O42 C41 C43 -69(3) . . . . ?
Si3 O42 C41 C44 63(4) . . . . ?
Si3 O43 C45 C46 -41(3) . . . . ?
Si3 O43 C45 C47 -155.2(18) . . . . ?
Si3 O43 C45 C48 81(3) . . . . ?
Si3 O44 C49 C50 -86(3) . . . . ?
Si3 O44 C49 C51 38(3) . . . . ?
Si3 O44 C49 C52 157(2) . . . . ?
Si4 O62 C61 C62 59(3) . . . . ?
Si4 O62 C61 C63 177(2) . . . . ?
Si4 O62 C61 C64 -61(3) . . . . ?
Si4 O63 C65 C66 -145(2) . . . . ?
Si4 O63 C65 C67 95(3) . . . . ?
Si4 O63 C65 C68 -26(3) . . . . ?
Si4 O64 C69 C70 69(4) . . . . ?
Si4 O64 C69 C71 -55(4) . . . . ?
Si4 O64 C69 C72 -177(3) . . . . ?
Si5 O82 C81 C82 46(3) . . . . ?
Si5 O82 C81 C83 -79(3) . . . . ?
Si5 O82 C81 C84 166(2) . . . . ?
Si5 O83 C85 C86 55(3) . . . . ?
Si5 O83 C85 C87 -72(3) . . . . ?
Si5 O83 C85 C88 168(2) . . . . ?
Si5 O84 C89 C90 -146(2) . . . . ?
Si5 O84 C89 C91 93(3) . . . . ?
Si5 O84 C89 C92 -26(3) . . . . ?
Si6 O102 C101 C102 -58(2) . . . . ?
Si6 O102 C101 C103 62(2) . . . . ?
Si6 O102 C101 C104 -179.2(17) . . . . ?
Si6 O103 C105 C106 129(3) . . . . ?
Si6 O103 C105 C107 -1(4) . . . . ?
Si6 O103 C105 C108 -112(3) . . . . ?
Si6 O104 C109 C110 17(3) . . . . ?
Si6 O104 C109 C111 -102(3) . . . . ?
Si6 O104 C109 C112 137(2) . . . . ?
O1 Si1 O2 C1 19(5) . . . . ?
O1 Si1 O3 C5 -177(2) . . . . ?
O1 Si1 O4 C9 78(4) . . . . ?
O2 Si1 O3 C5 -49(3) . . . . ?
O2 Si1 O4 C9 -53(4) . . . . ?
O3 Si1 O2 C1 -103(4) . . . . ?
O3 Si1 O4 C9 -171(4) . . . . ?
O4 Si1 O2 C1 149(4) . . . . ?
O4 Si1 O3 C5 67(3) . . . . ?
O21 Si2 O22 C21 55(2) . . . . ?
O21 Si2 O23 C25 101.7(17) . . . . ?
O21 Si2 O24 C29 161(2) . . . . ?
O22 Si2 O23 C25 -22.9(19) . . . . ?
O22 Si2 O24 C29 -75(2) . . . . ?
O23 Si2 O22 C21 177(2) . . . . ?
O23 Si2 O24 C29 45(2) . . . . ?
O24 Si2 O22 C21 -63(2) . . . . ?
O24 Si2 O23 C25 -146.2(16) . . . . ?
O41 Si3 O42 C41 76(2) . . . . ?
O41 Si3 O43 C45 56(2) . . . . ?
O41 Si3 O44 C49 159(2) . . . . ?
O42 Si3 O43 C45 177(2) . . . . ?
O42 Si3 O44 C49 38(3) . . . . ?
O43 Si3 O42 C41 -47(2) . . . . ?
O43 Si3 O44 C49 -72(3) . . . . ?
O44 Si3 O42 C41 -165(2) . . . . ?
O44 Si3 O43 C45 -71(2) . . . . ?
O61 U2 N2 U1 -124.0(5) . . . . ?
O61 Si4 O62 C61 -60(3) . . . . ?
O61 Si4 O63 C65 -165(2) . . . . ?
O61 Si4 O64 C69 -68(3) . . . . ?
O62 Si4 O63 C65 63(3) . . . . ?
O62 Si4 O64 C69 52(3) . . . . ?
O63 Si4 O62 C61 69(3) . . . . ?
O63 Si4 O64 C69 177(3) . . . . ?
O64 Si4 O62 C61 -180(3) . . . . ?
O64 Si4 O63 C65 -45(3) . . . . ?
O81 U2 N2 U1 134.5(5) . . . . ?
O81 Si5 O82 C81 -56(3) . . . . ?
O81 Si5 O83 C85 -84(3) . . . . ?
O81 Si5 O84 C89 -170(2) . . . . ?
O82 Si5 O83 C85 40(3) . . . . ?
O82 Si5 O84 C89 58(3) . . . . ?
O83 Si5 O82 C81 -178(2) . . . . ?
O83 Si5 O84 C89 -53(3) . . . . ?
O84 Si5 O82 C81 72(3) . . . . ?
O84 Si5 O83 C85 161(3) . . . . ?
O101 U2 N2 U1 15.6(19) . . . . ?
O101 Si6 O102 C101 112.4(19) . . . . ?
O101 Si6 O103 C105 142(2) . . . . ?
O101 Si6 O104 C109 60(3) . . . . ?
O102 Si6 O103 C105 24(3) . . . . ?
O102 Si6 O104 C109 -178(2) . . . . ?
O103 Si6 O102 C101 -137(2) . . . . ?
O103 Si6 O104 C109 -53(3) . . . . ?
O104 Si6 O102 C101 -9(2) . . . . ?
O104 Si6 O103 C105 -99(3) . . . . ?
O121 U2 N2 U1 53.4(5) . . . . ?
O121 C121 C122 C123 31.7(19) . . . . ?
N1 U2 N2 U1 -18.8(5) . . . . ?
C121 O121 C124 C123 -12.3(18) . . . . ?
C121 C122 C123 C124 -40(2) . . . . ?
C122 C123 C124 O121 32.2(19) . . . . ?
C124 O121 C121 C122 -10.9(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.221 -0.069 0.750 340.3 50.7 '1 C7H8'
2 -0.221 0.431 0.250 340.3 51.3 '1 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.171
_oxdiff_exptl_absorpt_empirical_full_min 0.496
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.560(11)
2 0.440(11)

