# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ctp088
_database_code_depnum_ccdc_archive 'CCDC 1913257'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H108 N7 Si12 U2, C16 H36 N'
_chemical_formula_sum            'C52 H144 N8 Si12 U2'
_chemical_formula_weight         1694.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H144 N8 Si12 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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.5312(6)
_cell_length_b                   21.7757(6)
_cell_length_c                   43.5129(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.785(3)
_cell_angle_gamma                90
_cell_volume                     24839.8(11)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    17795
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.5380
_cell_measurement_theta_min      3.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.840
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics 
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             10368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 6 -5 0.0111
-16 -6 5 0.0111
-8 12 -1 0.0683
8 -12 1 0.0683
3 -2 25 0.0410
-3 2 -25 0.0150
-4 8 23 0.0558
3 -7 -24 0.0498

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.022
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
15.9996 6.0002 -4.9988 -0.0124 0.2459 -0.9644
-15.9996 -6.0002 4.9988 0.0124 -0.2459 0.9644
-8.0004 11.9999 -1.0007 0.0288 0.9305 0.2975
8.0004 -11.9999 1.0007 -0.0288 -0.9305 -0.2975
3.0000 -1.9996 25.0002 0.9036 -0.3370 -0.2937
-3.0000 1.9996 -25.0002 -0.9036 0.3370 0.2937
-4.0004 8.0002 22.9996 0.8832 0.4502 -0.0198
3.0003 -7.0003 -23.9996 -0.9161 -0.3626 0.0691

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            87079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.047
_diffrn_reflns_theta_min         2.638
_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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  30.00   1.00   10.00    --  -40.79  57.00 -30.00   93
  2  ω    -57.00  17.00   1.00   10.00    --  -40.79  38.00  90.00   74
  3  ω   -107.00 -13.00   1.00   10.00    --  -40.79 -57.00  90.00   94
  4  ω   -110.00 -13.00   1.00   10.00    --  -40.79 -57.00-180.00   97
  5  ω     63.00  90.00   1.00   10.00    --   40.79-125.00-180.00   27
  6  ω     76.00 101.00   1.00   10.00    --   40.79 167.00-179.00   25
  7  ω     44.00  89.00   1.00   10.00    --   40.79-125.00  30.00   45
  8  ω     77.00 104.00   1.00   40.00    --  111.85 -94.00-150.00   27
  9  ω     90.00 162.00   1.00   40.00    --  111.85  45.00 120.00   72
 10  ω     56.00 137.00   1.00   40.00    --  111.85 -77.00 -90.00   81
 11  ω     93.00 127.00   1.00   40.00    --  111.85  77.00 -90.00   34
 12  ω     52.00 138.00   1.00   40.00    --  111.85 -30.00 -90.00   86
 13  ω    129.00 157.00   1.00   40.00    --  111.85 167.00-179.00   28
 14  ω     67.00 104.00   1.00   40.00    --  111.85 167.00-179.00   37
 15  ω     96.00 122.00   1.00   40.00    --  111.85-125.00   0.00   26
 16  ω     87.00 113.00   1.00   40.00    --  111.85-125.00 120.00   26
 17  ω     43.00  70.00   1.00   40.00    --  111.85-125.00   0.00   27
 18  ω     41.00 134.00   1.00   40.00    --  111.85 -61.00  30.00   93
 19  ω     40.00 139.00   1.00   40.00    --  111.85 -61.00 150.00   99
 20  ω     39.00 161.00   1.00   40.00    --  111.85 -15.00  90.00  122
 21  ω     75.00 108.00   1.00   40.00    --  111.85 -94.00 120.00   33
;
_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      0.0067861000
_diffrn_orient_matrix_UB_12      0.0099362000
_diffrn_orient_matrix_UB_13      0.0361231000
_diffrn_orient_matrix_UB_21      -0.0124280000
_diffrn_orient_matrix_UB_22      0.0687177000
_diffrn_orient_matrix_UB_23      -0.0064906000
_diffrn_orient_matrix_UB_31      -0.0570057000
_diffrn_orient_matrix_UB_32      -0.0137164000
_diffrn_orient_matrix_UB_33      -0.0060036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18125
_reflns_number_total             25540
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.463
_refine_diff_density_min         -2.401
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         25540
_refine_ls_number_restraints     666
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N12A-C113 = N12A-C101 = C105-C106 = C109-C110
 1.519 with sigma of 0.02
 N12A-C114 = N12A-C102
 2.562 with sigma of 0.04
 N12A-C105 = N12A-C109 = C113-C114 = C101-C102
 1.517 with sigma of 0.02
 N12A-C106 = N12A-C110
 2.591 with sigma of 0.04
 C113-C115 = C101-C103
 2.483 with sigma of 0.04
 C105-C107 = C109-C111
 2.479 with sigma of 0.04
 C114-C115 = C102-C103
 1.525 with sigma of 0.02
 C114-C116 = C102-C104
 2.527 with sigma of 0.04
 C106-C107 = C110-C111
 1.526 with sigma of 0.02
 C106-C108 = C110-C112
 2.531 with sigma of 0.04
 C115-C116 = C103-C104
 1.49 with sigma of 0.02
 C107-C108 = C111-C112
 1.493 with sigma of 0.02
 N13-C133 = N13-C121 = C125-C126 = C129-C130
 1.519 with sigma of 0.02
 N13-C134 = N13-C122
 2.562 with sigma of 0.04
 N13-C125 = N13-C129 = C133-C134 = C121-C122
 1.517 with sigma of 0.02
 N13-C126 = N13-C130
 2.591 with sigma of 0.04
 C133-C135 = C121-C123
 2.483 with sigma of 0.04
 C125-C127 = C129-C131
 2.479 with sigma of 0.04
 C134-C135 = C122-C123
 1.525 with sigma of 0.02
 C134-C136 = C122-C124
 2.527 with sigma of 0.04
 C126-C127 = C130-C131
 1.526 with sigma of 0.02
 C126-C128 = C130-C132
 2.531 with sigma of 0.04
 C135-C136 = C123-C124
 1.49 with sigma of 0.02
 C127-C128 = C131-C132
 1.493 with sigma of 0.02
 C7-C15 = C9-C17
 2.483 with sigma of 0.04
 C8-C16 = C10-C18
 2.479 with sigma of 0.04
 C11-C15 = C13-C17
 1.525 with sigma of 0.02
 C11-C19 = C13-C1B
 2.527 with sigma of 0.04
 C12-C16 = C14-C18
 1.526 with sigma of 0.02
 C12-C1A = C14-C1C
 2.531 with sigma of 0.04
 C15-C19 = C17-C1B
 1.49 with sigma of 0.02
 C16-C1A = C18-C1C
 1.493 with sigma of 0.02
 N12B-C7 = N12B-C9 = C8-C12 = C10-C14
 1.519 with sigma of 0.02
 N12B-C11 = N12B-C13
 2.562 with sigma of 0.04
 N12B-C8 = N12B-C10 = C7-C11 = C9-C13
 1.517 with sigma of 0.02
 N12B-C12 = N12B-C14
 2.591 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N13 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim
C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim
C134 \\sim C135 \\sim C136: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
N12A \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim
C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim
C114 \\sim C115 \\sim C116 \\sim N12B \\sim C1A \\sim C1B \\sim C1C \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Sof(N12B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10U)=
 Sof(H10V)=Sof(C11)=Sof(H11Q)=Sof(H11R)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(N12A)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(C102)=Sof(H10C)=Sof(H10D)=
 Sof(C103)=Sof(H10E)=Sof(H10F)=Sof(C104)=Sof(H10G)=Sof(H10H)=Sof(H10I)=
 Sof(C105)=Sof(H10J)=Sof(H10K)=Sof(C106)=Sof(H10L)=Sof(H10M)=Sof(C107)=
 Sof(H10N)=Sof(H10O)=Sof(C108)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C109)=
 Sof(H10S)=Sof(H10T)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=Sof(H11C)=
 Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=Sof(H11G)=Sof(C113)=Sof(H11H)=
 Sof(H11I)=Sof(C114)=Sof(H11J)=Sof(H11K)=Sof(C115)=Sof(H11L)=Sof(H11M)=
 Sof(C116)=Sof(H11N)=Sof(H11O)=Sof(H11P)=FVAR(1)
 Fixed Sof: N13(0.5) C121(0.5) H12C(0.5) H12D(0.5) C122(0.5) H12E(0.5)
 H12F(0.5) C123(0.5) H12G(0.5) H12H(0.5) C124(0.5) H12I(0.5) H12J(0.5)
 H12K(0.5) C125(0.5) H12L(0.5) H12M(0.5) C126(0.5) H12N(0.5) H12O(0.5)
 C127(0.5) H12P(0.5) H12Q(0.5) C128(0.5) H12R(0.5) H12S(0.5) H12T(0.5)
 C129(0.5) H12U(0.5) H12V(0.5) C130(0.5) H13C(0.5) H13D(0.5) C131(0.5)
 H13E(0.5) H13F(0.5) C132(0.5) H13G(0.5) H13H(0.5) H13I(0.5) C133(0.5)
 H13J(0.5) H13K(0.5) C134(0.5) H13L(0.5) H13M(0.5) C135(0.5) H13N(0.5)
 H13O(0.5) C136(0.5) H13P(0.5) H13Q(0.5) H13R(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C105(H10J,H10K), C106(H10L,
 H10M), C107(H10N,H10O), C109(H10S,H10T), C110(H11A,H11B), C111(H11C,H11D),
 C113(H11H,H11I), C114(H11J,H11K), C115(H11L,H11M), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10U,H10V), C11(H11Q,H11R), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C125(H12L,H12M), C126(H12N,
 H12O), C127(H12P,H12Q), C129(H12U,H12V), C130(H13C,H13D), C131(H13E,H13F),
 C133(H13J,H13K), C134(H13L,H13M), C135(H13N,H13O)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C104(H10G,H10H,H10I), C108(H10P,H10Q,H10R),
 C112(H11E,H11F,H11G), C116(H11N,H11O,H11P), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC), C1C(H1CA,H1CB,H1CC), C19(H19A,H19B,H19C), C124(H12I,H12J,H12K),
 C128(H12R,H12S,H12T), C132(H13G,H13H,H13I), C136(H13P,H13Q,H13R)
;
_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 0.69816(2) 0.40627(2) 0.84559(2) 0.02074(5) Uani 1 1 d . . . . .
U2 U 0.65279(2) 0.58629(2) 0.82031(2) 0.01882(5) Uani 1 1 d . . . . .
Si1 Si 0.60890(7) 0.33596(8) 0.78057(5) 0.0342(4) Uani 1 1 d . . . . .
Si2 Si 0.61393(7) 0.27303(9) 0.84162(5) 0.0386(4) Uani 1 1 d . . . . .
Si3 Si 0.82322(7) 0.43271(9) 0.84219(6) 0.0424(5) Uani 1 1 d . . . . .
Si4 Si 0.77988(7) 0.31810(9) 0.81010(5) 0.0389(4) Uani 1 1 d . . . . .
Si5 Si 0.67367(8) 0.41361(9) 0.92001(5) 0.0382(4) Uani 1 1 d . . . . .
Si6 Si 0.77519(7) 0.36145(10) 0.92571(5) 0.0380(4) Uani 1 1 d . . . . .
Si7 Si 0.74320(7) 0.65176(9) 0.88752(5) 0.0351(4) Uani 1 1 d . . . . .
Si8 Si 0.74050(6) 0.71454(8) 0.82680(4) 0.0303(4) Uani 1 1 d . . . . .
Si9 Si 0.57278(7) 0.67517(9) 0.85799(5) 0.0368(4) Uani 1 1 d . . . . .
Si10 Si 0.52755(6) 0.56555(8) 0.82035(5) 0.0338(4) Uani 1 1 d . . . . .
Si11 Si 0.57778(7) 0.64309(9) 0.74085(5) 0.0347(4) Uani 1 1 d . . . . .
Si12 Si 0.67337(7) 0.57836(8) 0.74458(4) 0.0340(4) Uani 1 1 d . . . . .
N1 N 0.67466(17) 0.4959(2) 0.83284(12) 0.0262(11) Uani 1 1 d . . . . .
N2 N 0.6358(2) 0.3314(2) 0.82175(13) 0.0311(12) Uani 1 1 d . . . . .
N3 N 0.77180(18) 0.3828(2) 0.83148(13) 0.0314(12) Uani 1 1 d . . . . .
N4 N 0.71829(19) 0.3920(2) 0.90139(13) 0.0281(11) Uani 1 1 d . . . . .
N5 N 0.71642(18) 0.6572(2) 0.84629(13) 0.0273(11) Uani 1 1 d . . . . .
N6 N 0.57955(18) 0.6137(2) 0.83427(13) 0.0296(11) Uani 1 1 d . . . . .
N7 N 0.6323(2) 0.6058(2) 0.76433(13) 0.0309(11) Uani 1 1 d . . . . .
C1 C 0.5376(3) 0.3430(3) 0.7673(2) 0.0474(18) Uani 1 1 d . . . . .
H1A H 0.522771 0.305815 0.773422 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.525069 0.348078 0.743809 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.527799 0.378755 0.777717 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.6360(3) 0.4043(3) 0.76527(18) 0.0450(17) Uani 1 1 d . . . . .
H2A H 0.625780 0.441941 0.773966 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.623175 0.405230 0.741640 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.673344 0.401408 0.772202 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.6216(3) 0.2693(4) 0.75615(19) 0.053(2) Uani 1 1 d . . . . .
H3A H 0.657992 0.258927 0.763746 0.079 Uiso 1 1 calc GR . . . .
H3B H 0.612010 0.280901 0.733313 0.079 Uiso 1 1 calc GR . . . .
H3C H 0.601501 0.233719 0.758760 0.079 Uiso 1 1 calc GR . . . .
C4 C 0.5564(3) 0.2981(4) 0.8531(2) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.566430 0.329613 0.869978 0.088 Uiso 1 1 calc GR . . . .
H4B H 0.542014 0.262727 0.861277 0.088 Uiso 1 1 calc GR . . . .
H4C H 0.530703 0.315012 0.834160 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.6650(3) 0.2442(3) 0.87786(19) 0.0454(18) Uani 1 1 d . . . . .
H5A H 0.692465 0.225681 0.871037 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.650613 0.213408 0.889010 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.678672 0.278565 0.892522 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.5930(3) 0.2005(4) 0.8170(2) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.561997 0.208881 0.799193 0.095 Uiso 1 1 calc GR . . . .
H6B H 0.586125 0.168268 0.830841 0.095 Uiso 1 1 calc GR . . . .
H6C H 0.620155 0.186939 0.808350 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.8066(3) 0.5049(3) 0.8589(2) 0.057(2) Uani 1 1 d . . . . .
H21A H 0.776563 0.523282 0.843311 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.835343 0.533553 0.863163 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.799029 0.496204 0.879050 0.086 Uiso 1 1 calc GR . . . .
C22 C 0.8812(3) 0.4038(4) 0.8738(2) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.871680 0.390013 0.892638 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.906383 0.436860 0.880217 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.895789 0.369335 0.865132 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.8472(3) 0.4547(5) 0.8071(3) 0.074(3) Uani 1 1 d . . . . .
H23A H 0.857372 0.417578 0.797861 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.876589 0.482194 0.814726 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.819938 0.475629 0.790475 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.7435(3) 0.2510(3) 0.81802(19) 0.0452(18) Uani 1 1 d . . . . .
H24A H 0.761602 0.233282 0.839119 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.740299 0.219962 0.801187 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.709456 0.264337 0.817902 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.8467(3) 0.2870(4) 0.8211(2) 0.058(2) Uani 1 1 d . . . . .
H25A H 0.869080 0.317459 0.815725 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.846953 0.249149 0.808942 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.858937 0.278219 0.844256 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.7606(3) 0.3340(4) 0.76556(19) 0.057(2) Uani 1 1 d . . . . .
H26A H 0.723602 0.339708 0.757359 0.085 Uiso 1 1 calc GR . . . .
H26B H 0.770512 0.299213 0.754458 0.085 Uiso 1 1 calc GR . . . .
H26C H 0.777765 0.371267 0.761633 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.6193(3) 0.4534(4) 0.8901(2) 0.058(3) Uani 1 1 d . . . . .
H31A H 0.631247 0.492038 0.883391 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.592419 0.461986 0.899954 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.605587 0.426959 0.871155 0.087 Uiso 1 1 calc GR . . . .
C32 C 0.6440(3) 0.3491(3) 0.93696(19) 0.0473(19) Uani 1 1 d . . . . .
H32A H 0.627647 0.320069 0.919692 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.618407 0.365861 0.946129 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.670511 0.327853 0.953871 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.6992(4) 0.4665(4) 0.9551(2) 0.065(3) Uani 1 1 d . . . . .
H33A H 0.716206 0.442377 0.974452 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.671034 0.489826 0.958783 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.723732 0.494885 0.950576 0.097 Uiso 1 1 calc GR . . . .
C34 C 0.8014(3) 0.3027(4) 0.90369(18) 0.0465(19) Uani 1 1 d . . . . .
H34A H 0.779740 0.266090 0.899870 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.836114 0.291680 0.916688 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.802145 0.319704 0.882974 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.8251(3) 0.4222(4) 0.9423(2) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.828320 0.448088 0.924660 0.095 Uiso 1 1 calc GR . . . .
H35B H 0.857894 0.402450 0.953037 0.095 Uiso 1 1 calc GR . . . .
H35C H 0.814955 0.447512 0.957963 0.095 Uiso 1 1 calc GR . . . .
C36 C 0.7710(3) 0.3196(5) 0.9625(2) 0.065(3) Uani 1 1 d . . . . .
H36A H 0.759681 0.347996 0.976366 0.098 Uiso 1 1 calc GR . . . .
H36B H 0.804590 0.303058 0.974328 0.098 Uiso 1 1 calc GR . . . .
H36C H 0.746462 0.285798 0.955912 0.098 Uiso 1 1 calc GR . . . .
C41 C 0.7194(3) 0.5802(3) 0.90213(19) 0.0489(19) Uani 1 1 d . . . . .
H41A H 0.682035 0.579578 0.894340 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.730970 0.579557 0.925784 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.732756 0.544153 0.893917 0.073 Uiso 1 1 calc GR . . . .
C42 C 0.8150(3) 0.6487(4) 0.9012(2) 0.0481(19) Uani 1 1 d . . . . .
H42A H 0.827323 0.639966 0.924385 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.828531 0.688353 0.896947 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.826381 0.616308 0.889387 0.072 Uiso 1 1 calc GR . . . .
C43 C 0.7277(3) 0.7158(4) 0.91218(19) 0.051(2) Uani 1 1 d . . . . .
H43A H 0.741324 0.754578 0.906866 0.077 Uiso 1 1 calc GR . . . .
H43B H 0.743117 0.706941 0.935197 0.077 Uiso 1 1 calc GR . . . .
H43C H 0.690619 0.719134 0.907303 0.077 Uiso 1 1 calc GR . . . .
C44 C 0.7972(3) 0.6867(3) 0.81517(19) 0.0449(18) Uani 1 1 d . . . . .
H44A H 0.827018 0.684166 0.834477 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.804295 0.715360 0.799729 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.789871 0.645915 0.805267 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.7620(3) 0.7861(3) 0.85157(19) 0.0471(18) Uani 1 1 d . . . . .
H45A H 0.732592 0.805858 0.855630 0.071 Uiso 1 1 calc GR . . . .
H45B H 0.777509 0.814479 0.839780 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.787161 0.775171 0.872172 0.071 Uiso 1 1 calc GR . . . .
C46 C 0.6911(3) 0.7448(3) 0.78981(17) 0.0386(16) Uani 1 1 d . . . . .
H46A H 0.676277 0.710536 0.775384 0.058 Uiso 1 1 calc GR . . . .
H46B H 0.707167 0.773687 0.778608 0.058 Uiso 1 1 calc GR . . . .
H46C H 0.664241 0.765844 0.796166 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.5938(3) 0.6552(4) 0.90223(19) 0.053(2) Uani 1 1 d . . . . .
H51A H 0.571728 0.622868 0.906217 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.591391 0.691771 0.914845 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.629162 0.640735 0.908637 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.6090(3) 0.7445(3) 0.8515(2) 0.0454(19) Uani 1 1 d . . . . .
H52A H 0.643467 0.732287 0.852028 0.068 Uiso 1 1 calc GR . . . .
H52B H 0.610969 0.774610 0.868567 0.068 Uiso 1 1 calc GR . . . .
H52C H 0.591310 0.762794 0.830455 0.068 Uiso 1 1 calc GR . . . .
C53 C 0.5056(3) 0.7048(4) 0.8489(2) 0.053(2) Uani 1 1 d . . . . .
H53A H 0.492945 0.717667 0.826222 0.080 Uiso 1 1 calc GR . . . .
H53B H 0.505179 0.740027 0.862837 0.080 Uiso 1 1 calc GR . . . .
H53C H 0.483613 0.672284 0.852795 0.080 Uiso 1 1 calc GR . . . .
C54 C 0.5026(3) 0.5352(4) 0.8529(2) 0.053(2) Uani 1 1 d . . . . .
H54A H 0.530235 0.514763 0.869478 0.080 Uiso 1 1 calc GR . . . .
H54B H 0.475159 0.505649 0.843642 0.080 Uiso 1 1 calc GR . . . .
H54C H 0.489302 0.569236 0.862729 0.080 Uiso 1 1 calc GR . . . .
C55 C 0.5463(3) 0.4977(3) 0.7999(2) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.563133 0.511937 0.784384 0.073 Uiso 1 1 calc GR . . . .
H55B H 0.515775 0.474050 0.788614 0.073 Uiso 1 1 calc GR . . . .
H55C H 0.569801 0.471538 0.816132 0.073 Uiso 1 1 calc GR . . . .
C56 C 0.4705(2) 0.5991(3) 0.78958(19) 0.0429(17) Uani 1 1 d . . . . .
H56A H 0.456113 0.631897 0.799512 0.064 Uiso 1 1 calc GR . . . .
H56B H 0.444871 0.566956 0.781511 0.064 Uiso 1 1 calc GR . . . .
H56C H 0.480810 0.615912 0.771616 0.064 Uiso 1 1 calc GR . . . .
C61 C 0.5538(3) 0.7013(3) 0.76452(18) 0.0403(16) Uani 1 1 d . . . . .
H61A H 0.554172 0.683500 0.785284 0.060 Uiso 1 1 calc GR . . . .
H61B H 0.518875 0.713105 0.752368 0.060 Uiso 1 1 calc GR . . . .
H61C H 0.575849 0.737605 0.768285 0.060 Uiso 1 1 calc GR . . . .
C62 C 0.5253(3) 0.5872(3) 0.72115(19) 0.0447(17) Uani 1 1 d . . . . .
H62A H 0.534209 0.564754 0.704102 0.067 Uiso 1 1 calc GR . . . .
H62B H 0.493377 0.609676 0.711770 0.067 Uiso 1 1 calc GR . . . .
H62C H 0.521105 0.558140 0.737337 0.067 Uiso 1 1 calc GR . . . .
C63 C 0.5874(3) 0.6902(4) 0.70687(19) 0.053(2) Uani 1 1 d . . . . .
H63A H 0.614280 0.720676 0.715638 0.079 Uiso 1 1 calc GR . . . .
H63B H 0.555531 0.711280 0.695467 0.079 Uiso 1 1 calc GR . . . .
H63C H 0.597405 0.663227 0.691816 0.079 Uiso 1 1 calc GR . . . .
C64 C 0.6408(3) 0.5282(4) 0.70914(19) 0.055(2) Uani 1 1 d . . . . .
H64A H 0.624112 0.493766 0.716398 0.083 Uiso 1 1 calc GR . . . .
H64B H 0.666060 0.512350 0.699456 0.083 Uiso 1 1 calc GR . . . .
H64C H 0.615133 0.552277 0.693076 0.083 Uiso 1 1 calc GR . . . .
C65 C 0.7261(3) 0.5330(3) 0.77270(19) 0.0449(18) Uani 1 1 d . . . . .
H65A H 0.748304 0.560504 0.788771 0.067 Uiso 1 1 calc GR . . . .
H65B H 0.746087 0.512749 0.760419 0.067 Uiso 1 1 calc GR . . . .
H65C H 0.711658 0.501857 0.783644 0.067 Uiso 1 1 calc GR . . . .
C66 C 0.7085(3) 0.6383(4) 0.7281(2) 0.052(2) Uani 1 1 d . . . . .
H66A H 0.683869 0.662538 0.711487 0.078 Uiso 1 1 calc GR . . . .
H66B H 0.732292 0.618006 0.718627 0.078 Uiso 1 1 calc GR . . . .
H66C H 0.727433 0.665435 0.745629 0.078 Uiso 1 1 calc GR . . . .
U3 U 0.48669(2) 0.59009(2) 0.51071(2) 0.02111(5) Uani 1 1 d . . . . .
Si13 Si 0.57609(7) 0.68480(9) 0.57088(5) 0.0389(4) Uani 1 1 d . . . . .
Si14 Si 0.54257(8) 0.57100(9) 0.59456(4) 0.0365(4) Uani 1 1 d . . . . .
Si15 Si 0.38346(7) 0.63609(9) 0.54203(5) 0.0347(4) Uani 1 1 d . . . . .
Si16 Si 0.35449(7) 0.58116(9) 0.47690(5) 0.0393(4) Uani 1 1 d . . . . .
Si17 Si 0.45962(8) 0.71787(10) 0.45343(5) 0.0423(5) Uani 1 1 d . . . . .
Si18 Si 0.55943(7) 0.65612(9) 0.46540(5) 0.0358(4) Uani 1 1 d . . . . .
N8 N 0.500000 0.500000 0.500000 0.0243(14) Uani 1 2 d S T P . .
N9 N 0.53826(19) 0.6190(2) 0.56205(13) 0.0306(11) Uani 1 1 d . . . . .
N10 N 0.40240(18) 0.6047(2) 0.51066(13) 0.0284(11) Uani 1 1 d . . . . .
N11 N 0.5018(2) 0.6613(2) 0.47365(13) 0.0326(12) Uani 1 1 d . . . . .
C71 C 0.5474(3) 0.7509(3) 0.54418(19) 0.051(2) Uani 1 1 d . . . . .
H71A H 0.538639 0.738108 0.521552 0.076 Uiso 1 1 calc GR . . . .
H71B H 0.571952 0.784775 0.548100 0.076 Uiso 1 1 calc GR . . . .
H71C H 0.516461 0.764527 0.548878 0.076 Uiso 1 1 calc GR . . . .
C72 C 0.6413(3) 0.6700(4) 0.5676(2) 0.056(2) Uani 1 1 d . . . . .
H72A H 0.660083 0.708820 0.569723 0.084 Uiso 1 1 calc GR . . . .
H72B H 0.638351 0.651594 0.546522 0.084 Uiso 1 1 calc GR . . . .
H72C H 0.659731 0.641807 0.584752 0.084 Uiso 1 1 calc GR . . . .
C73 C 0.5855(3) 0.7176(4) 0.61238(18) 0.051(2) Uani 1 1 d . . . . .
H73A H 0.605027 0.755820 0.614770 0.076 Uiso 1 1 calc GR . . . .
H73B H 0.604114 0.687958 0.628700 0.076 Uiso 1 1 calc GR . . . .
H73C H 0.552162 0.725947 0.615264 0.076 Uiso 1 1 calc GR . . . .
C74 C 0.5124(3) 0.6006(3) 0.62516(16) 0.0442(17) Uani 1 1 d . . . . .
H74A H 0.527052 0.640720 0.633158 0.066 Uiso 1 1 calc GR . . . .
H74B H 0.518941 0.571682 0.643215 0.066 Uiso 1 1 calc GR . . . .
H74C H 0.475522 0.604873 0.615013 0.066 Uiso 1 1 calc GR . . . .
C75 C 0.6105(3) 0.5513(4) 0.6183(2) 0.060(2) Uani 1 1 d . . . . .
H75A H 0.629962 0.542567 0.603306 0.090 Uiso 1 1 calc GR . . . .
H75B H 0.610683 0.514997 0.631633 0.090 Uiso 1 1 calc GR . . . .
H75C H 0.625978 0.585973 0.632117 0.090 Uiso 1 1 calc GR . . . .
C76 C 0.5080(3) 0.4977(3) 0.58033(18) 0.052(2) Uani 1 1 d . . . . .
H76A H 0.510470 0.471021 0.598895 0.077 Uiso 1 1 calc GR . . . .
H76B H 0.523272 0.476994 0.565533 0.077 Uiso 1 1 calc GR . . . .
H76C H 0.472021 0.506505 0.569087 0.077 Uiso 1 1 calc GR . . . .
C81 C 0.3763(3) 0.5756(4) 0.57153(19) 0.051(2) Uani 1 1 d . . . . .
H81A H 0.369484 0.595599 0.589988 0.076 Uiso 1 1 calc GR . . . .
H81B H 0.407785 0.551616 0.579068 0.076 Uiso 1 1 calc GR . . . .
H81C H 0.347807 0.548384 0.560823 0.076 Uiso 1 1 calc GR . . . .
C82 C 0.4287(3) 0.6969(3) 0.56399(17) 0.0414(17) Uani 1 1 d . . . . .
H82A H 0.420464 0.708546 0.583602 0.062 Uiso 1 1 calc GR . . . .
H82B H 0.425589 0.733001 0.550047 0.062 Uiso 1 1 calc GR . . . .
H82C H 0.463658 0.681214 0.569851 0.062 Uiso 1 1 calc GR . . . .
C83 C 0.3199(3) 0.6759(4) 0.5291(2) 0.052(2) Uani 1 1 d . . . . .
H83A H 0.320304 0.708156 0.513399 0.078 Uiso 1 1 calc GR . . . .
H83B H 0.313242 0.694370 0.547908 0.078 Uiso 1 1 calc GR . . . .
H83C H 0.293110 0.646095 0.519080 0.078 Uiso 1 1 calc GR . . . .
C84 C 0.3071(3) 0.5265(4) 0.4858(3) 0.065(3) Uani 1 1 d . . . . .
H84A H 0.278870 0.519360 0.466001 0.098 Uiso 1 1 calc GR . . . .
H84B H 0.293910 0.544385 0.502279 0.098 Uiso 1 1 calc GR . . . .
H84C H 0.324063 0.487433 0.493603 0.098 Uiso 1 1 calc GR . . . .
C85 C 0.3836(3) 0.5412(4) 0.44867(18) 0.058(2) Uani 1 1 d . . . . .
H85A H 0.357223 0.533367 0.428111 0.087 Uiso 1 1 calc GR . . . .
H85B H 0.398528 0.502149 0.458214 0.087 Uiso 1 1 calc GR . . . .
H85C H 0.410301 0.567217 0.444932 0.087 Uiso 1 1 calc GR . . . .
C86 C 0.3145(3) 0.6438(4) 0.45170(19) 0.051(2) Uani 1 1 d . . . . .
H86A H 0.294455 0.663903 0.463961 0.077 Uiso 1 1 calc GR . . . .
H86B H 0.291389 0.626007 0.431911 0.077 Uiso 1 1 calc GR . . . .
H86C H 0.336719 0.674031 0.446079 0.077 Uiso 1 1 calc GR . . . .
C91 C 0.4213(3) 0.7489(4) 0.47901(19) 0.049(2) Uani 1 1 d . . . . .
H91A H 0.403494 0.715069 0.485846 0.073 Uiso 1 1 calc GR . . . .
H91B H 0.396295 0.778576 0.466462 0.073 Uiso 1 1 calc GR . . . .
H91C H 0.444124 0.769218 0.498074 0.073 Uiso 1 1 calc GR . . . .
C92 C 0.4905(3) 0.7903(4) 0.4440(2) 0.069(3) Uani 1 1 d . . . . .
H92A H 0.463975 0.820347 0.433742 0.103 Uiso 1 1 calc GR . . . .
H92B H 0.510204 0.780461 0.429315 0.103 Uiso 1 1 calc GR . . . .
H92C H 0.513219 0.807577 0.464033 0.103 Uiso 1 1 calc GR . . . .
C93 C 0.4180(3) 0.6908(4) 0.41360(18) 0.055(2) Uani 1 1 d . . . . .
H93A H 0.439070 0.680095 0.399856 0.082 Uiso 1 1 calc GR . . . .
H93B H 0.394069 0.723427 0.403297 0.082 Uiso 1 1 calc GR . . . .
H93C H 0.398907 0.654498 0.416651 0.082 Uiso 1 1 calc GR . . . .
C94 C 0.5950(3) 0.5862(3) 0.48542(19) 0.0448(18) Uani 1 1 d . . . . .
H94A H 0.593207 0.583275 0.507513 0.067 Uiso 1 1 calc GR . . . .
H94B H 0.630773 0.589362 0.485944 0.067 Uiso 1 1 calc GR . . . .
H94C H 0.579680 0.549538 0.473258 0.067 Uiso 1 1 calc GR . . . .
C95 C 0.6056(3) 0.7217(4) 0.4806(2) 0.050(2) Uani 1 1 d . . . . .
H95A H 0.638655 0.711305 0.477815 0.076 Uiso 1 1 calc GR . . . .
H95B H 0.609895 0.728762 0.503499 0.076 Uiso 1 1 calc GR . . . .
H95C H 0.592183 0.758948 0.468286 0.076 Uiso 1 1 calc GR . . . .
C96 C 0.5528(3) 0.6507(3) 0.42120(17) 0.0441(18) Uani 1 1 d . . . . .
H96A H 0.527915 0.618726 0.411245 0.066 Uiso 1 1 calc GR . . . .
H96B H 0.585875 0.640403 0.418500 0.066 Uiso 1 1 calc GR . . . .
H96C H 0.541046 0.690249 0.410794 0.066 Uiso 1 1 calc GR . . . .
N12A N 0.3772(5) 0.4468(5) 0.6837(3) 0.0653(16) Uani 0.656(7) 1 d D U . A 1
C101 C 0.3746(7) 0.4010(6) 0.7095(3) 0.0623(19) Uani 0.656(7) 1 d D U . A 1
H10A H 0.391611 0.362732 0.706039 0.075 Uiso 0.656(7) 1 calc R . . A 1
H10B H 0.338255 0.391042 0.706161 0.075 Uiso 0.656(7) 1 calc R . . A 1
C102 C 0.3987(7) 0.4211(7) 0.7452(3) 0.062(2) Uani 0.656(7) 1 d D U . A 1
H10C H 0.434984 0.432051 0.749254 0.075 Uiso 0.656(7) 1 calc R . . A 1
H10D H 0.380542 0.457413 0.749947 0.075 Uiso 0.656(7) 1 calc R . . A 1
C103 C 0.3941(8) 0.3673(7) 0.7668(4) 0.061(2) Uani 0.656(7) 1 d D U . A 1
H10E H 0.357548 0.358173 0.763091 0.073 Uiso 0.656(7) 1 calc R . . A 1
H10F H 0.409939 0.330502 0.760464 0.073 Uiso 0.656(7) 1 calc R . . A 1
C104 C 0.4191(7) 0.3794(7) 0.8022(4) 0.065(3) Uani 0.656(7) 1 d D U . A 1
H10G H 0.455100 0.389679 0.806008 0.098 Uiso 0.656(7) 1 calc GR . . A 1
H10H H 0.416492 0.342704 0.814640 0.098 Uiso 0.656(7) 1 calc GR . . A 1
H10I H 0.401876 0.413848 0.809069 0.098 Uiso 0.656(7) 1 calc GR . . A 1
C105 C 0.4324(5) 0.4602(7) 0.6847(4) 0.0623(19) Uani 0.656(7) 1 d D U . A 1
H10J H 0.432347 0.494260 0.669608 0.075 Uiso 0.656(7) 1 calc R . . A 1
H10K H 0.451753 0.474243 0.706706 0.075 Uiso 0.656(7) 1 calc R . . A 1
C106 C 0.4602(9) 0.4050(10) 0.6759(9) 0.063(2) Uani 0.656(7) 1 d D U . A 1
H10L H 0.459534 0.369915 0.690274 0.076 Uiso 0.656(7) 1 calc R . . A 1
H10M H 0.442857 0.392258 0.653372 0.076 Uiso 0.656(7) 1 calc R . . A 1
C107 C 0.5154(8) 0.4230(9) 0.6796(6) 0.064(2) Uani 0.656(7) 1 d D U . A 1
H10N H 0.515531 0.457308 0.664763 0.077 Uiso 0.656(7) 1 calc R . . A 1
H10O H 0.531731 0.437675 0.701955 0.077 Uiso 0.656(7) 1 calc R . . A 1
C108 C 0.5463(10) 0.3704(10) 0.6727(9) 0.063(3) Uani 0.656(7) 1 d D U . A 1
H10P H 0.529405 0.354307 0.651034 0.095 Uiso 0.656(7) 1 calc GR . . A 1
H10Q H 0.549022 0.337809 0.688660 0.095 Uiso 0.656(7) 1 calc GR . . A 1
H10R H 0.580478 0.385064 0.673901 0.095 Uiso 0.656(7) 1 calc GR . . A 1
C109 C 0.3549(5) 0.5097(6) 0.6876(4) 0.0702(19) Uani 0.656(7) 1 d D U . A 1
H10S H 0.377400 0.529544 0.707282 0.084 Uiso 0.656(7) 1 calc R . . A 1
H10T H 0.355009 0.535745 0.668955 0.084 Uiso 0.656(7) 1 calc R . . A 1
C110 C 0.3011(5) 0.5080(6) 0.6900(4) 0.076(2) Uani 0.656(7) 1 d D U . A 1
H11A H 0.301810 0.489607 0.710913 0.092 Uiso 0.656(7) 1 calc R . . A 1
H11B H 0.279710 0.481479 0.672601 0.092 Uiso 0.656(7) 1 calc R . . A 1
C111 C 0.2771(7) 0.5715(7) 0.6872(4) 0.082(2) Uani 0.656(7) 1 d D U . A 1
H11C H 0.303969 0.603004 0.695108 0.098 Uiso 0.656(7) 1 calc R . . A 1
H11D H 0.253681 0.573705 0.700493 0.098 Uiso 0.656(7) 1 calc R . . A 1
C112 C 0.2467(7) 0.5840(8) 0.6507(4) 0.098(3) Uani 0.656(7) 1 d D U . A 1
H11E H 0.241525 0.545214 0.638707 0.147 Uiso 0.656(7) 1 calc GR . . A 1
H11F H 0.266194 0.612315 0.641444 0.147 Uiso 0.656(7) 1 calc GR . . A 1
H11G H 0.213540 0.602290 0.649189 0.147 Uiso 0.656(7) 1 calc GR . . A 1
C113 C 0.3484(9) 0.4194(9) 0.6509(3) 0.0678(18) Uani 0.656(7) 1 d D U . A 1
H11H H 0.362516 0.377882 0.649795 0.081 Uiso 0.656(7) 1 calc R . . A 1
H11I H 0.312405 0.413863 0.650250 0.081 Uiso 0.656(7) 1 calc R . . A 1
C114 C 0.3484(6) 0.4534(7) 0.6206(3) 0.070(2) Uani 0.656(7) 1 d D U . A 1
H11J H 0.383631 0.455199 0.619300 0.085 Uiso 0.656(7) 1 calc R . . A 1
H11K H 0.336537 0.496034 0.621707 0.085 Uiso 0.656(7) 1 calc R . . A 1
C115 C 0.3133(5) 0.4216(7) 0.5900(4) 0.074(2) Uani 0.656(7) 1 d D U . A 1
H11L H 0.318897 0.440798 0.570749 0.089 Uiso 0.656(7) 1 calc R . . A 1
H11M H 0.323182 0.377845 0.590313 0.089 Uiso 0.656(7) 1 calc R . . A 1
C116 C 0.2583(5) 0.4254(7) 0.5872(4) 0.083(3) Uani 0.656(7) 1 d D U . A 1
H11N H 0.237989 0.411839 0.565616 0.124 Uiso 0.656(7) 1 calc GR . . A 1
H11O H 0.249513 0.467987 0.590534 0.124 Uiso 0.656(7) 1 calc GR . . A 1
H11P H 0.251137 0.399003 0.603493 0.124 Uiso 0.656(7) 1 calc GR . . A 1
N12B N 0.3715(8) 0.4520(10) 0.6719(5) 0.0655(16) Uani 0.344(7) 1 d D U . A 2
C1A C 0.5482(18) 0.3819(19) 0.6706(18) 0.062(4) Uani 0.344(7) 1 d D U . A 2
H1AA H 0.539889 0.370982 0.647747 0.093 Uiso 0.344(7) 1 calc GR . . A 2
H1AB H 0.544467 0.345692 0.683053 0.093 Uiso 0.344(7) 1 calc GR . . A 2
H1AC H 0.583382 0.396887 0.678467 0.093 Uiso 0.344(7) 1 calc GR . . A 2
C1B C 0.4163(15) 0.3994(14) 0.7942(6) 0.069(4) Uani 0.344(7) 1 d D U . A 2
H1BA H 0.453149 0.393476 0.798840 0.104 Uiso 0.344(7) 1 calc GR . . A 2
H1BB H 0.403779 0.372816 0.808300 0.104 Uiso 0.344(7) 1 calc GR . . A 2
H1BC H 0.409390 0.442389 0.798027 0.104 Uiso 0.344(7) 1 calc GR . . A 2
C1C C 0.2220(10) 0.5819(12) 0.6772(9) 0.080(4) Uani 0.344(7) 1 d D U . A 2
H1CA H 0.194363 0.580640 0.656745 0.120 Uiso 0.344(7) 1 calc GR . . A 2
H1CB H 0.218656 0.619093 0.689155 0.120 Uiso 0.344(7) 1 calc GR . . A 2
H1CC H 0.219990 0.545632 0.690111 0.120 Uiso 0.344(7) 1 calc GR . . A 2
C7 C 0.3410(18) 0.4130(17) 0.6437(6) 0.0678(19) Uani 0.344(7) 1 d D U . A 2
H7A H 0.307224 0.405892 0.646681 0.081 Uiso 0.344(7) 1 calc R . . A 2
H7B H 0.358135 0.372564 0.645855 0.081 Uiso 0.344(7) 1 calc R . . A 2
C8 C 0.4248(10) 0.4647(13) 0.6701(8) 0.064(2) Uani 0.344(7) 1 d D U . A 2
H8A H 0.441795 0.493625 0.687648 0.077 Uiso 0.344(7) 1 calc R . . A 2
H8B H 0.421725 0.485484 0.649386 0.077 Uiso 0.344(7) 1 calc R . . A 2
C9 C 0.3698(14) 0.4177(13) 0.7019(6) 0.064(2) Uani 0.344(7) 1 d D U . A 2
H9A H 0.333444 0.416977 0.701021 0.077 Uiso 0.344(7) 1 calc R . . A 2
H9B H 0.379046 0.374731 0.698801 0.077 Uiso 0.344(7) 1 calc R . . A 2
C10 C 0.3455(9) 0.5146(11) 0.6681(8) 0.071(2) Uani 0.344(7) 1 d D U . A 2
H10U H 0.365209 0.541175 0.686006 0.086 Uiso 0.344(7) 1 calc R . . A 2
H10V H 0.347580 0.533269 0.647753 0.086 Uiso 0.344(7) 1 calc R . . A 2
C11 C 0.3313(12) 0.4335(13) 0.6090(6) 0.072(2) Uani 0.344(7) 1 d D U . A 2
H11Q H 0.364215 0.438363 0.604433 0.087 Uiso 0.344(7) 1 calc R . . A 2
H11R H 0.313765 0.473773 0.605625 0.087 Uiso 0.344(7) 1 calc R . . A 2
C12 C 0.4593(15) 0.4084(18) 0.6728(18) 0.063(2) Uani 0.344(7) 1 d D U . A 2
H12A H 0.460688 0.384615 0.692453 0.076 Uiso 0.344(7) 1 calc R . . A 2
H12B H 0.445774 0.381449 0.653796 0.076 Uiso 0.344(7) 1 calc R . . A 2
C13 C 0.3993(14) 0.4338(14) 0.7365(6) 0.063(2) Uani 0.344(7) 1 d D U . A 2
H13A H 0.388110 0.474322 0.742126 0.076 Uiso 0.344(7) 1 calc R . . A 2
H13B H 0.436216 0.436296 0.738871 0.076 Uiso 0.344(7) 1 calc R . . A 2
C14 C 0.2902(9) 0.5159(11) 0.6675(9) 0.077(2) Uani 0.344(7) 1 d D U . A 2
H14A H 0.285952 0.491136 0.685544 0.092 Uiso 0.344(7) 1 calc R . . A 2
H14B H 0.268395 0.497915 0.646991 0.092 Uiso 0.344(7) 1 calc R . . A 2
C15 C 0.2983(11) 0.3861(13) 0.5858(5) 0.076(3) Uani 0.344(7) 1 d D U . A 2
H15A H 0.315520 0.345826 0.591055 0.091 Uiso 0.344(7) 1 calc R . . A 2
H15B H 0.265608 0.382976 0.590738 0.091 Uiso 0.344(7) 1 calc R . . A 2
C16 C 0.5126(14) 0.4313(18) 0.6745(13) 0.063(2) Uani 0.344(7) 1 d D U . A 2
H16A H 0.509305 0.462568 0.657491 0.076 Uiso 0.344(7) 1 calc R . . A 2
H16B H 0.527839 0.451723 0.695634 0.076 Uiso 0.344(7) 1 calc R . . A 2
C17 C 0.3897(15) 0.3833(13) 0.7596(6) 0.064(2) Uani 0.344(7) 1 d D U . A 2
H17A H 0.352637 0.379393 0.756221 0.076 Uiso 0.344(7) 1 calc R . . A 2
H17B H 0.402430 0.343242 0.754477 0.076 Uiso 0.344(7) 1 calc R . . A 2
C18 C 0.2741(11) 0.5827(11) 0.6705(10) 0.081(3) Uani 0.344(7) 1 d D U . A 2
H18A H 0.271025 0.605303 0.650252 0.097 Uiso 0.344(7) 1 calc R . . A 2
H18B H 0.299973 0.603492 0.688354 0.097 Uiso 0.344(7) 1 calc R . . A 2
C19 C 0.2860(11) 0.3951(14) 0.5506(6) 0.083(4) Uani 0.344(7) 1 d D U . A 2
H19A H 0.272540 0.356711 0.539486 0.125 Uiso 0.344(7) 1 calc GR . . A 2
H19B H 0.316979 0.406825 0.545453 0.125 Uiso 0.344(7) 1 calc GR . . A 2
H19C H 0.260401 0.427557 0.543632 0.125 Uiso 0.344(7) 1 calc GR . . A 2
N13 N 0.5064(8) 0.9790(9) 0.5068(5) 0.131(4) Uani 0.5 1 d D U . B -1
C121 C 0.4952(10) 0.9263(12) 0.5272(6) 0.129(4) Uani 0.5 1 d D U . B -1
H12C H 0.458877 0.928149 0.526299 0.155 Uiso 0.5 1 calc R . . B -1
H12D H 0.500931 0.886656 0.517763 0.155 Uiso 0.5 1 calc R . . B -1
C122 C 0.5280(10) 0.9285(12) 0.5623(6) 0.127(5) Uani 0.5 1 d D U . B -1
H12E H 0.563237 0.916081 0.563673 0.152 Uiso 0.5 1 calc R . . B -1
H12F H 0.529310 0.971299 0.570146 0.152 Uiso 0.5 1 calc R . . B -1
C123 C 0.5088(9) 0.8877(13) 0.5837(7) 0.125(5) Uani 0.5 1 d D U . B -1
H12G H 0.475712 0.903954 0.584645 0.151 Uiso 0.5 1 calc R . . B -1
H12H H 0.502474 0.846331 0.573822 0.151 Uiso 0.5 1 calc R . . B -1
C124 C 0.5434(10) 0.8815(13) 0.6170(6) 0.122(6) Uani 0.5 1 d D U . B -1
H12I H 0.568159 0.848700 0.617781 0.183 Uiso 0.5 1 calc GR . . B -1
H12J H 0.523546 0.871380 0.631551 0.183 Uiso 0.5 1 calc GR . . B -1
H12K H 0.561573 0.920301 0.623786 0.183 Uiso 0.5 1 calc GR . . B -1
C125 C 0.5647(8) 0.9854(11) 0.5143(8) 0.122(4) Uani 0.5 1 d D U . B -1
H12L H 0.572064 1.023886 0.504420 0.146 Uiso 0.5 1 calc R . . B -1
H12M H 0.580380 0.988853 0.537928 0.146 Uiso 0.5 1 calc R . . B -1
C126 C 0.5891(8) 0.9320(11) 0.5020(8) 0.114(4) Uani 0.5 1 d D U . B -1
H12N H 0.578946 0.893048 0.510026 0.137 Uiso 0.5 1 calc R . . B -1
H12O H 0.576339 0.931230 0.478121 0.137 Uiso 0.5 1 calc R . . B -1
C127 C 0.6464(8) 0.9366(10) 0.5127(8) 0.108(5) Uani 0.5 1 d D U . B -1
H12P H 0.658905 0.937089 0.536621 0.130 Uiso 0.5 1 calc R . . B -1
H12Q H 0.656260 0.976037 0.505007 0.130 Uiso 0.5 1 calc R . . B -1
C128 C 0.6722(9) 0.8849(11) 0.5007(8) 0.102(6) Uani 0.5 1 d D U . B -1
H12R H 0.656877 0.880586 0.477299 0.152 Uiso 0.5 1 calc GR . . B -1
H12S H 0.667747 0.846504 0.511319 0.152 Uiso 0.5 1 calc GR . . B -1
H12T H 0.708627 0.893862 0.505642 0.152 Uiso 0.5 1 calc GR . . B -1
C129 C 0.4899(9) 1.0412(12) 0.5169(9) 0.133(4) Uani 0.5 1 d D U . B -1
H12U H 0.511803 1.051447 0.538915 0.159 Uiso 0.5 1 calc R . . B -1
H12V H 0.494738 1.073520 0.502060 0.159 Uiso 0.5 1 calc R . . B -1
C130 C 0.4339(9) 1.0407(11) 0.5163(9) 0.131(4) Uani 0.5 1 d D U . B -1
H13C H 0.416479 1.004995 0.503586 0.157 Uiso 0.5 1 calc R . . B -1
H13D H 0.432402 1.035969 0.538615 0.157 Uiso 0.5 1 calc R . . B -1
C131 C 0.4069(9) 1.0974(12) 0.5022(10) 0.126(5) Uani 0.5 1 d D U . B -1
H13E H 0.406569 1.099491 0.479416 0.152 Uiso 0.5 1 calc R . . B -1
H13F H 0.427335 1.132670 0.513558 0.152 Uiso 0.5 1 calc R . . B -1
C132 C 0.3535(9) 1.1061(13) 0.5028(10) 0.117(6) Uani 0.5 1 d D U . B -1
H13G H 0.340425 1.145533 0.492836 0.176 Uiso 0.5 1 calc GR . . B -1
H13H H 0.352912 1.105784 0.525255 0.176 Uiso 0.5 1 calc GR . . B -1
H13I H 0.332038 1.072741 0.490872 0.176 Uiso 0.5 1 calc GR . . B -1
C133 C 0.4791(11) 0.9725(13) 0.4704(6) 0.140(4) Uani 0.5 1 d D U . B -1
H13J H 0.486577 0.931056 0.463575 0.168 Uiso 0.5 1 calc R . . B -1
H13K H 0.441908 0.974754 0.466852 0.168 Uiso 0.5 1 calc R . . B -1
C134 C 0.4929(10) 1.0195(14) 0.4487(7) 0.145(5) Uani 0.5 1 d D U . B -1
H13L H 0.511777 1.053409 0.462320 0.174 Uiso 0.5 1 calc R . . B -1
H13M H 0.516406 0.999856 0.438326 0.174 Uiso 0.5 1 calc R . . B -1
C135 C 0.4493(10) 1.0461(15) 0.4229(8) 0.145(5) Uani 0.5 1 d D U . B -1
H13N H 0.430670 1.011649 0.409621 0.174 Uiso 0.5 1 calc R . . B -1
H13O H 0.425896 1.064878 0.433595 0.174 Uiso 0.5 1 calc R . . B -1
C136 C 0.4591(12) 1.0919(14) 0.4010(8) 0.139(7) Uani 0.5 1 d D U . B -1
H13P H 0.451658 1.074150 0.379360 0.208 Uiso 0.5 1 calc GR . . B -1
H13Q H 0.494986 1.104403 0.408758 0.208 Uiso 0.5 1 calc GR . . B -1
H13R H 0.437260 1.127733 0.400206 0.208 Uiso 0.5 1 calc GR . . B -1


_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 N1 2.076(5) . ?
U1 N2 2.366(5) . ?
U1 N3 2.347(4) . ?
U1 N4 2.340(5) . ?
U2 N1 2.083(5) . ?
U2 N5 2.350(5) . ?
U2 N6 2.354(4) . ?
U2 N7 2.365(5) . ?
Si1 N2 1.720(6) . ?
Si1 C1 1.875(7) . ?
Si1 C2 1.876(7) . ?
Si1 C3 1.893(7) . ?
Si2 N2 1.744(5) . ?
Si2 C4 1.883(7) . ?
Si2 C5 1.872(8) . ?
Si2 C6 1.895(9) . ?
Si3 N3 1.732(6) . ?
Si3 C21 1.848(8) . ?
Si3 C22 1.869(8) . ?
Si3 C23 1.902(8) . ?
Si4 N3 1.740(5) . ?
Si4 C24 1.863(7) . ?
Si4 C25 1.880(7) . ?
Si4 C26 1.879(8) . ?
Si5 N4 1.730(5) . ?
Si5 C31 1.871(8) . ?
Si5 C32 1.885(6) . ?
Si5 C33 1.870(9) . ?
Si6 N4 1.733(5) . ?
Si6 C34 1.870(7) . ?
Si6 C35 1.884(9) . ?
Si6 C36 1.875(7) . ?
Si7 N5 1.723(6) . ?
Si7 C41 1.875(7) . ?
Si7 C42 1.882(7) . ?
Si7 C43 1.886(7) . ?
Si8 N5 1.750(5) . ?
Si8 C44 1.883(6) . ?
Si8 C45 1.884(7) . ?
Si8 C46 1.880(7) . ?
Si9 N6 1.735(5) . ?
Si9 C51 1.883(8) . ?
Si9 C52 1.877(7) . ?
Si9 C53 1.884(7) . ?
Si10 N6 1.728(5) . ?
Si10 C54 1.875(7) . ?
Si10 C55 1.877(7) . ?
Si10 C56 1.872(7) . ?
Si11 N7 1.737(6) . ?
Si11 C61 1.875(7) . ?
Si11 C62 1.883(7) . ?
Si11 C63 1.884(7) . ?
Si12 N7 1.723(5) . ?
Si12 C64 1.879(8) . ?
Si12 C65 1.871(7) . ?
Si12 C66 1.891(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
U3 N8 2.07462(19) . ?
U3 N9 2.338(5) . ?
U3 N10 2.342(4) . ?
U3 N11 2.364(5) . ?
Si13 N9 1.743(5) . ?
Si13 C71 1.867(8) . ?
Si13 C72 1.873(7) . ?
Si13 C73 1.885(7) . ?
Si14 N9 1.734(6) . ?
Si14 C74 1.885(7) . ?
Si14 C75 1.888(8) . ?
Si14 C76 1.865(7) . ?
Si15 N10 1.743(5) . ?
Si15 C81 1.891(7) . ?
Si15 C82 1.869(7) . ?
Si15 C83 1.878(7) . ?
Si16 N10 1.725(6) . ?
Si16 C84 1.890(8) . ?
Si16 C85 1.873(7) . ?
Si16 C86 1.881(7) . ?
Si17 N11 1.736(6) . ?
Si17 C91 1.878(7) . ?
Si17 C92 1.895(8) . ?
Si17 C93 1.858(8) . ?
Si18 N11 1.734(5) . ?
Si18 C94 1.874(7) . ?
Si18 C95 1.891(8) . ?
Si18 C96 1.879(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N12A C101 1.519(13) . ?
N12A C105 1.536(13) . ?
N12A C109 1.532(13) . ?
N12A C113 1.528(14) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.556(14) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.529(13) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.508(14) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C106 1.536(15) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 C107 1.529(14) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.510(14) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C109 C110 1.516(14) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.522(14) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.577(15) . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 C114 1.510(15) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 C115 1.549(14) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 C116 1.484(14) . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
N12B C7 1.517(18) . ?
N12B C8 1.518(17) . ?
N12B C9 1.518(17) . ?
N12B C10 1.526(17) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C16 1.499(18) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C17 1.501(18) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C18 1.549(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C11 1.519(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C12 1.532(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.517(18) . ?
C10 H10U 0.9900 . ?
C10 H10V 0.9900 . ?
C10 C14 1.514(18) . ?
C11 H11Q 0.9900 . ?
C11 H11R 0.9900 . ?
C11 C15 1.532(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C16 1.530(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C17 1.567(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.538(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.475(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N13 C121 1.540(17) . ?
N13 C125 1.542(17) . ?
N13 C129 1.536(18) . ?
N13 C133 1.537(18) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.517(18) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C123 1.497(17) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.478(18) . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C125 H12L 0.9900 . ?
C125 H12M 0.9900 . ?
C125 C126 1.520(18) . ?
C126 H12N 0.9900 . ?
C126 H12O 0.9900 . ?
C126 C127 1.505(17) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C127 C128 1.509(18) . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C129 C130 1.533(17) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C130 C131 1.474(18) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C131 C132 1.492(17) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C133 C134 1.518(18) . ?
C134 H13L 0.9900 . ?
C134 H13M 0.9900 . ?
C134 C135 1.487(18) . ?
C135 H13N 0.9900 . ?
C135 H13O 0.9900 . ?
C135 C136 1.461(18) . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 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
N1 U1 N2 113.89(19) . . ?
N1 U1 N3 110.98(18) . . ?
N1 U1 N4 110.95(19) . . ?
N3 U1 N2 107.76(18) . . ?
N4 U1 N2 105.87(18) . . ?
N4 U1 N3 107.02(18) . . ?
N1 U2 N5 112.44(18) . . ?
N1 U2 N6 111.97(17) . . ?
N1 U2 N7 113.50(19) . . ?
N5 U2 N6 106.31(17) . . ?
N5 U2 N7 106.61(18) . . ?
N6 U2 N7 105.46(18) . . ?
N2 Si1 C1 113.7(3) . . ?
N2 Si1 C2 108.9(3) . . ?
N2 Si1 C3 116.5(3) . . ?
C1 Si1 C2 108.6(4) . . ?
C1 Si1 C3 104.2(4) . . ?
C2 Si1 C3 104.3(3) . . ?
N2 Si2 C4 111.5(3) . . ?
N2 Si2 C5 112.2(3) . . ?
N2 Si2 C6 114.7(3) . . ?
C4 Si2 C6 104.9(4) . . ?
C5 Si2 C4 110.5(4) . . ?
C5 Si2 C6 102.5(4) . . ?
N3 Si3 C21 111.1(3) . . ?
N3 Si3 C22 115.5(3) . . ?
N3 Si3 C23 113.4(4) . . ?
C21 Si3 C22 104.8(4) . . ?
C21 Si3 C23 106.9(4) . . ?
C22 Si3 C23 104.4(4) . . ?
N3 Si4 C24 111.9(3) . . ?
N3 Si4 C25 115.5(3) . . ?
N3 Si4 C26 111.1(3) . . ?
C24 Si4 C25 102.1(4) . . ?
C24 Si4 C26 109.7(4) . . ?
C26 Si4 C25 105.9(4) . . ?
N4 Si5 C31 109.4(3) . . ?
N4 Si5 C32 115.8(3) . . ?
N4 Si5 C33 114.0(3) . . ?
C31 Si5 C32 105.5(3) . . ?
C33 Si5 C31 107.8(4) . . ?
C33 Si5 C32 103.8(4) . . ?
N4 Si6 C34 111.6(3) . . ?
N4 Si6 C35 112.5(4) . . ?
N4 Si6 C36 115.3(3) . . ?
C34 Si6 C35 109.0(4) . . ?
C34 Si6 C36 103.8(4) . . ?
C36 Si6 C35 104.0(5) . . ?
N5 Si7 C41 109.1(3) . . ?
N5 Si7 C42 113.9(3) . . ?
N5 Si7 C43 116.3(3) . . ?
C41 Si7 C42 107.8(4) . . ?
C41 Si7 C43 105.0(3) . . ?
C42 Si7 C43 104.1(4) . . ?
N5 Si8 C44 111.6(3) . . ?
N5 Si8 C45 114.4(3) . . ?
N5 Si8 C46 112.5(3) . . ?
C44 Si8 C45 106.2(3) . . ?
C46 Si8 C44 109.0(3) . . ?
C46 Si8 C45 102.6(3) . . ?
N6 Si9 C51 112.0(3) . . ?
N6 Si9 C52 111.9(3) . . ?
N6 Si9 C53 114.6(3) . . ?
C51 Si9 C53 105.6(4) . . ?
C52 Si9 C51 109.2(4) . . ?
C52 Si9 C53 103.0(3) . . ?
N6 Si10 C54 113.9(3) . . ?
N6 Si10 C55 109.0(3) . . ?
N6 Si10 C56 116.0(3) . . ?
C54 Si10 C55 107.3(4) . . ?
C56 Si10 C54 104.9(3) . . ?
C56 Si10 C55 105.1(4) . . ?
N7 Si11 C61 112.2(3) . . ?
N7 Si11 C62 111.7(3) . . ?
N7 Si11 C63 114.4(3) . . ?
C61 Si11 C62 109.7(3) . . ?
C61 Si11 C63 102.7(3) . . ?
C62 Si11 C63 105.5(4) . . ?
N7 Si12 C64 112.9(3) . . ?
N7 Si12 C65 110.7(3) . . ?
N7 Si12 C66 116.0(3) . . ?
C64 Si12 C66 105.2(4) . . ?
C65 Si12 C64 108.1(4) . . ?
C65 Si12 C66 103.2(3) . . ?
U1 N1 U2 178.7(2) . . ?
Si1 N2 U1 116.1(3) . . ?
Si1 N2 Si2 117.1(3) . . ?
Si2 N2 U1 126.8(3) . . ?
Si3 N3 U1 119.6(3) . . ?
Si3 N3 Si4 115.1(2) . . ?
Si4 N3 U1 125.3(3) . . ?
Si5 N4 U1 118.2(3) . . ?
Si5 N4 Si6 117.2(3) . . ?
Si6 N4 U1 124.6(2) . . ?
Si7 N5 U2 118.4(2) . . ?
Si7 N5 Si8 116.7(3) . . ?
Si8 N5 U2 124.9(3) . . ?
Si9 N6 U2 127.3(3) . . ?
Si10 N6 U2 116.0(2) . . ?
Si10 N6 Si9 116.7(3) . . ?
Si11 N7 U2 125.5(3) . . ?
Si12 N7 U2 117.7(3) . . ?
Si12 N7 Si11 116.7(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C53 H53A 109.5 . . ?
Si9 C53 H53B 109.5 . . ?
Si9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 H56A 109.5 . . ?
Si10 C56 H56B 109.5 . . ?
Si10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si11 C61 H61A 109.5 . . ?
Si11 C61 H61B 109.5 . . ?
Si11 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si11 C62 H62A 109.5 . . ?
Si11 C62 H62B 109.5 . . ?
Si11 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si11 C63 H63A 109.5 . . ?
Si11 C63 H63B 109.5 . . ?
Si11 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si12 C64 H64A 109.5 . . ?
Si12 C64 H64B 109.5 . . ?
Si12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si12 C65 H65A 109.5 . . ?
Si12 C65 H65B 109.5 . . ?
Si12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si12 C66 H66A 109.5 . . ?
Si12 C66 H66B 109.5 . . ?
Si12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 U3 N9 111.85(13) . . ?
N8 U3 N10 111.77(13) . . ?
N8 U3 N11 112.79(13) . . ?
N9 U3 N10 106.06(17) . . ?
N9 U3 N11 107.03(19) . . ?
N10 U3 N11 106.93(18) . . ?
N9 Si13 C71 112.7(3) . . ?
N9 Si13 C72 111.4(3) . . ?
N9 Si13 C73 114.8(3) . . ?
C71 Si13 C72 108.6(4) . . ?
C71 Si13 C73 102.3(4) . . ?
C72 Si13 C73 106.5(4) . . ?
N9 Si14 C74 115.7(3) . . ?
N9 Si14 C75 113.1(3) . . ?
N9 Si14 C76 110.2(3) . . ?
C74 Si14 C75 105.6(4) . . ?
C76 Si14 C74 103.7(3) . . ?
C76 Si14 C75 107.8(4) . . ?
N10 Si15 C81 112.1(3) . . ?
N10 Si15 C82 111.5(3) . . ?
N10 Si15 C83 114.8(3) . . ?
C82 Si15 C81 109.8(4) . . ?
C82 Si15 C83 103.9(3) . . ?
C83 Si15 C81 104.2(4) . . ?
N10 Si16 C84 114.1(4) . . ?
N10 Si16 C85 109.1(3) . . ?
N10 Si16 C86 116.2(3) . . ?
C85 Si16 C84 107.5(4) . . ?
C85 Si16 C86 104.2(4) . . ?
C86 Si16 C84 104.9(4) . . ?
N11 Si17 C91 111.4(3) . . ?
N11 Si17 C92 115.2(3) . . ?
N11 Si17 C93 112.0(3) . . ?
C91 Si17 C92 101.5(4) . . ?
C93 Si17 C91 111.7(4) . . ?
C93 Si17 C92 104.6(4) . . ?
N11 Si18 C94 109.8(3) . . ?
N11 Si18 C95 116.0(3) . . ?
N11 Si18 C96 114.0(3) . . ?
C94 Si18 C95 104.5(4) . . ?
C94 Si18 C96 107.4(3) . . ?
C96 Si18 C95 104.5(3) . . ?
U3 N8 U3 180.0 . 5_666 ?
Si13 N9 U3 125.4(3) . . ?
Si14 N9 U3 119.1(3) . . ?
Si14 N9 Si13 115.4(3) . . ?
Si15 N10 U3 125.9(3) . . ?
Si16 N10 U3 117.4(2) . . ?
Si16 N10 Si15 116.7(3) . . ?
Si17 N11 U3 125.6(2) . . ?
Si18 N11 U3 117.4(3) . . ?
Si18 N11 Si17 117.0(3) . . ?
Si13 C71 H71A 109.5 . . ?
Si13 C71 H71B 109.5 . . ?
Si13 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si13 C72 H72A 109.5 . . ?
Si13 C72 H72B 109.5 . . ?
Si13 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si13 C73 H73A 109.5 . . ?
Si13 C73 H73B 109.5 . . ?
Si13 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si14 C74 H74A 109.5 . . ?
Si14 C74 H74B 109.5 . . ?
Si14 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si14 C75 H75A 109.5 . . ?
Si14 C75 H75B 109.5 . . ?
Si14 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si14 C76 H76A 109.5 . . ?
Si14 C76 H76B 109.5 . . ?
Si14 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si15 C81 H81A 109.5 . . ?
Si15 C81 H81B 109.5 . . ?
Si15 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si15 C82 H82A 109.5 . . ?
Si15 C82 H82B 109.5 . . ?
Si15 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si15 C83 H83A 109.5 . . ?
Si15 C83 H83B 109.5 . . ?
Si15 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si16 C84 H84A 109.5 . . ?
Si16 C84 H84B 109.5 . . ?
Si16 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si16 C85 H85A 109.5 . . ?
Si16 C85 H85B 109.5 . . ?
Si16 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si16 C86 H86A 109.5 . . ?
Si16 C86 H86B 109.5 . . ?
Si16 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si17 C91 H91A 109.5 . . ?
Si17 C91 H91B 109.5 . . ?
Si17 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si17 C92 H92A 109.5 . . ?
Si17 C92 H92B 109.5 . . ?
Si17 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si17 C93 H93A 109.5 . . ?
Si17 C93 H93B 109.5 . . ?
Si17 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si18 C94 H94A 109.5 . . ?
Si18 C94 H94B 109.5 . . ?
Si18 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si18 C95 H95A 109.5 . . ?
Si18 C95 H95B 109.5 . . ?
Si18 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si18 C96 H96A 109.5 . . ?
Si18 C96 H96B 109.5 . . ?
Si18 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C101 N12A C105 111.9(11) . . ?
C101 N12A C109 113.2(11) . . ?
C101 N12A C113 107.8(11) . . ?
C109 N12A C105 104.7(10) . . ?
C113 N12A C105 109.2(13) . . ?
C113 N12A C109 110.0(13) . . ?
N12A C101 H10A 108.1 . . ?
N12A C101 H10B 108.1 . . ?
N12A C101 C102 116.9(11) . . ?
H10A C101 H10B 107.3 . . ?
C102 C101 H10A 108.1 . . ?
C102 C101 H10B 108.1 . . ?
C101 C102 H10C 110.1 . . ?
C101 C102 H10D 110.1 . . ?
H10C C102 H10D 108.4 . . ?
C103 C102 C101 108.0(11) . . ?
C103 C102 H10C 110.1 . . ?
C103 C102 H10D 110.1 . . ?
C102 C103 H10E 108.9 . . ?
C102 C103 H10F 108.9 . . ?
H10E C103 H10F 107.7 . . ?
C104 C103 C102 113.3(11) . . ?
C104 C103 H10E 108.9 . . ?
C104 C103 H10F 108.9 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N12A C105 H10J 108.7 . . ?
N12A C105 H10K 108.7 . . ?
H10J C105 H10K 107.6 . . ?
C106 C105 N12A 114.0(12) . . ?
C106 C105 H10J 108.7 . . ?
C106 C105 H10K 108.7 . . ?
C105 C106 H10L 109.9 . . ?
C105 C106 H10M 109.9 . . ?
H10L C106 H10M 108.3 . . ?
C107 C106 C105 109.0(15) . . ?
C107 C106 H10L 109.9 . . ?
C107 C106 H10M 109.9 . . ?
C106 C107 H10N 109.0 . . ?
C106 C107 H10O 109.0 . . ?
H10N C107 H10O 107.8 . . ?
C108 C107 C106 112.7(14) . . ?
C108 C107 H10N 109.0 . . ?
C108 C107 H10O 109.0 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N12A C109 H10S 108.6 . . ?
N12A C109 H10T 108.6 . . ?
H10S C109 H10T 107.6 . . ?
C110 C109 N12A 114.7(11) . . ?
C110 C109 H10S 108.6 . . ?
C110 C109 H10T 108.6 . . ?
C109 C110 H11A 109.1 . . ?
C109 C110 H11B 109.1 . . ?
C109 C110 C111 112.4(12) . . ?
H11A C110 H11B 107.9 . . ?
C111 C110 H11A 109.1 . . ?
C111 C110 H11B 109.1 . . ?
C110 C111 H11C 109.9 . . ?
C110 C111 H11D 109.9 . . ?
C110 C111 C112 108.7(13) . . ?
H11C C111 H11D 108.3 . . ?
C112 C111 H11C 109.9 . . ?
C112 C111 H11D 110.0 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N12A C113 H11H 107.6 . . ?
N12A C113 H11I 107.6 . . ?
H11H C113 H11I 107.0 . . ?
C114 C113 N12A 119.0(13) . . ?
C114 C113 H11H 107.6 . . ?
C114 C113 H11I 107.6 . . ?
C113 C114 H11J 109.4 . . ?
C113 C114 H11K 109.4 . . ?
C113 C114 C115 111.3(11) . . ?
H11J C114 H11K 108.0 . . ?
C115 C114 H11J 109.4 . . ?
C115 C114 H11K 109.4 . . ?
C114 C115 H11L 108.9 . . ?
C114 C115 H11M 108.9 . . ?
H11L C115 H11M 107.7 . . ?
C116 C115 C114 113.5(13) . . ?
C116 C115 H11L 108.9 . . ?
C116 C115 H11M 108.9 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11O 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C7 N12B C8 111(2) . . ?
C7 N12B C9 105.4(19) . . ?
C7 N12B C10 107(2) . . ?
C8 N12B C10 105.1(18) . . ?
C9 N12B C8 115(2) . . ?
C9 N12B C10 113(2) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C16 C1A H1AA 109.5 . . ?
C16 C1A H1AB 109.5 . . ?
C16 C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C17 C1B H1BA 109.5 . . ?
C17 C1B H1BB 109.5 . . ?
C17 C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C18 C1C H1CA 109.5 . . ?
C18 C1C H1CB 109.5 . . ?
C18 C1C H1CC 109.5 . . ?
N12B C7 H7A 106.9 . . ?
N12B C7 H7B 106.9 . . ?
N12B C7 C11 122(2) . . ?
H7A C7 H7B 106.7 . . ?
C11 C7 H7A 106.9 . . ?
C11 C7 H7B 106.9 . . ?
N12B C8 H8A 108.3 . . ?
N12B C8 H8B 108.3 . . ?
N12B C8 C12 115.9(19) . . ?
H8A C8 H8B 107.4 . . ?
C12 C8 H8A 108.3 . . ?
C12 C8 H8B 108.3 . . ?
N12B C9 H9A 105.7 . . ?
N12B C9 H9B 105.7 . . ?
H9A C9 H9B 106.2 . . ?
C13 C9 N12B 126(2) . . ?
C13 C9 H9A 105.7 . . ?
C13 C9 H9B 105.7 . . ?
N12B C10 H10U 108.0 . . ?
N12B C10 H10V 108.0 . . ?
H10U C10 H10V 107.3 . . ?
C14 C10 N12B 117.0(18) . . ?
C14 C10 H10U 108.1 . . ?
C14 C10 H10V 108.0 . . ?
C7 C11 H11Q 109.6 . . ?
C7 C11 H11R 109.6 . . ?
C7 C11 C15 110.2(18) . . ?
H11Q C11 H11R 108.1 . . ?
C15 C11 H11Q 109.6 . . ?
C15 C11 H11R 109.6 . . ?
C8 C12 H12A 110.1 . . ?
C8 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
C16 C12 C8 108(2) . . ?
C16 C12 H12A 110.1 . . ?
C16 C12 H12B 110.1 . . ?
C9 C13 H13A 109.8 . . ?
C9 C13 H13B 109.8 . . ?
C9 C13 C17 109.3(17) . . ?
H13A C13 H13B 108.3 . . ?
C17 C13 H13A 109.8 . . ?
C17 C13 H13B 109.8 . . ?
C10 C14 H14A 109.8 . . ?
C10 C14 H14B 109.8 . . ?
C10 C14 C18 109.3(18) . . ?
H14A C14 H14B 108.3 . . ?
C18 C14 H14A 109.8 . . ?
C18 C14 H14B 109.8 . . ?
C11 C15 H15A 107.4 . . ?
C11 C15 H15B 107.4 . . ?
H15A C15 H15B 106.9 . . ?
C19 C15 C11 120(2) . . ?
C19 C15 H15A 107.4 . . ?
C19 C15 H15B 107.4 . . ?
C1A C16 C12 114(2) . . ?
C1A C16 H16A 108.7 . . ?
C1A C16 H16B 108.7 . . ?
C12 C16 H16A 108.7 . . ?
C12 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C1B C17 C13 110.7(19) . . ?
C1B C17 H17A 109.5 . . ?
C1B C17 H17B 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C1C C18 H18A 110.0 . . ?
C1C C18 H18B 110.0 . . ?
C14 C18 C1C 108.4(18) . . ?
C14 C18 H18A 110.0 . . ?
C14 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C121 N13 C125 108.9(18) . . ?
C129 N13 C121 111(2) . . ?
C129 N13 C125 103.8(16) . . ?
C129 N13 C133 106.4(18) . . ?
C133 N13 C121 113.9(19) . . ?
C133 N13 C125 112(2) . . ?
N13 C121 H12C 108.9 . . ?
N13 C121 H12D 108.9 . . ?
H12C C121 H12D 107.7 . . ?
C122 C121 N13 113.3(18) . . ?
C122 C121 H12C 108.9 . . ?
C122 C121 H12D 108.9 . . ?
C121 C122 H12E 109.0 . . ?
C121 C122 H12F 109.0 . . ?
H12E C122 H12F 107.8 . . ?
C123 C122 C121 113.1(19) . . ?
C123 C122 H12E 109.0 . . ?
C123 C122 H12F 109.0 . . ?
C122 C123 H12G 108.6 . . ?
C122 C123 H12H 108.6 . . ?
H12G C123 H12H 107.5 . . ?
C124 C123 C122 115(2) . . ?
C124 C123 H12G 108.6 . . ?
C124 C123 H12H 108.6 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12I C124 H12J 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
N13 C125 H12L 108.9 . . ?
N13 C125 H12M 108.9 . . ?
H12L C125 H12M 107.7 . . ?
C126 C125 N13 113.5(17) . . ?
C126 C125 H12L 108.9 . . ?
C126 C125 H12M 108.9 . . ?
C125 C126 H12N 109.2 . . ?
C125 C126 H12O 109.2 . . ?
H12N C126 H12O 107.9 . . ?
C127 C126 C125 112.0(19) . . ?
C127 C126 H12N 109.2 . . ?
C127 C126 H12O 109.2 . . ?
C126 C127 H12P 108.8 . . ?
C126 C127 H12Q 108.8 . . ?
C126 C127 C128 113.7(18) . . ?
H12P C127 H12Q 107.7 . . ?
C128 C127 H12P 108.8 . . ?
C128 C127 H12Q 108.8 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12S 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
N13 C129 H12U 109.2 . . ?
N13 C129 H12V 109.2 . . ?
H12U C129 H12V 107.9 . . ?
C130 C129 N13 111.9(18) . . ?
C130 C129 H12U 109.2 . . ?
C130 C129 H12V 109.2 . . ?
C129 C130 H13C 109.2 . . ?
C129 C130 H13D 109.2 . . ?
H13C C130 H13D 107.9 . . ?
C131 C130 C129 112.2(19) . . ?
C131 C130 H13C 109.2 . . ?
C131 C130 H13D 109.2 . . ?
C130 C131 H13E 107.7 . . ?
C130 C131 H13F 107.7 . . ?
C130 C131 C132 118(2) . . ?
H13E C131 H13F 107.1 . . ?
C132 C131 H13E 107.7 . . ?
C132 C131 H13F 107.7 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
N13 C133 H13J 108.2 . . ?
N13 C133 H13K 108.2 . . ?
H13J C133 H13K 107.4 . . ?
C134 C133 N13 116(2) . . ?
C134 C133 H13J 108.2 . . ?
C134 C133 H13K 108.2 . . ?
C133 C134 H13L 108.4 . . ?
C133 C134 H13M 108.4 . . ?
H13L C134 H13M 107.4 . . ?
C135 C134 C133 116(2) . . ?
C135 C134 H13L 108.4 . . ?
C135 C134 H13M 108.4 . . ?
C134 C135 H13N 107.5 . . ?
C134 C135 H13O 107.5 . . ?
H13N C135 H13O 107.0 . . ?
C136 C135 C134 119(2) . . ?
C136 C135 H13N 107.5 . . ?
C136 C135 H13O 107.5 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 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
C1 Si1 N2 U1 -123.5(3) . . . . ?
C1 Si1 N2 Si2 55.9(4) . . . . ?
C2 Si1 N2 U1 -2.2(4) . . . . ?
C2 Si1 N2 Si2 177.1(3) . . . . ?
C3 Si1 N2 U1 115.3(4) . . . . ?
C3 Si1 N2 Si2 -65.4(4) . . . . ?
C4 Si2 N2 U1 91.7(4) . . . . ?
C4 Si2 N2 Si1 -87.6(4) . . . . ?
C5 Si2 N2 U1 -32.8(4) . . . . ?
C5 Si2 N2 Si1 147.9(3) . . . . ?
C6 Si2 N2 U1 -149.3(4) . . . . ?
C6 Si2 N2 Si1 31.4(5) . . . . ?
C21 Si3 N3 U1 -8.3(5) . . . . ?
C21 Si3 N3 Si4 171.0(4) . . . . ?
C22 Si3 N3 U1 110.9(4) . . . . ?
C22 Si3 N3 Si4 -69.8(5) . . . . ?
C23 Si3 N3 U1 -128.7(4) . . . . ?
C23 Si3 N3 Si4 50.7(5) . . . . ?
C24 Si4 N3 U1 -30.9(5) . . . . ?
C24 Si4 N3 Si3 149.8(4) . . . . ?
C25 Si4 N3 U1 -147.3(4) . . . . ?
C25 Si4 N3 Si3 33.5(5) . . . . ?
C26 Si4 N3 U1 92.1(4) . . . . ?
C26 Si4 N3 Si3 -87.2(4) . . . . ?
C31 Si5 N4 U1 -6.3(4) . . . . ?
C31 Si5 N4 Si6 173.4(4) . . . . ?
C32 Si5 N4 U1 112.7(4) . . . . ?
C32 Si5 N4 Si6 -67.6(5) . . . . ?
C33 Si5 N4 U1 -127.0(4) . . . . ?
C33 Si5 N4 Si6 52.7(5) . . . . ?
C34 Si6 N4 U1 -32.7(4) . . . . ?
C34 Si6 N4 Si5 147.6(3) . . . . ?
C35 Si6 N4 U1 90.2(4) . . . . ?
C35 Si6 N4 Si5 -89.5(4) . . . . ?
C36 Si6 N4 U1 -150.9(4) . . . . ?
C36 Si6 N4 Si5 29.4(5) . . . . ?
C41 Si7 N5 U2 7.3(4) . . . . ?
C41 Si7 N5 Si8 -171.0(3) . . . . ?
C42 Si7 N5 U2 127.8(3) . . . . ?
C42 Si7 N5 Si8 -50.5(4) . . . . ?
C43 Si7 N5 U2 -111.1(3) . . . . ?
C43 Si7 N5 Si8 70.7(4) . . . . ?
C44 Si8 N5 U2 -90.4(4) . . . . ?
C44 Si8 N5 Si7 87.7(4) . . . . ?
C45 Si8 N5 U2 149.0(3) . . . . ?
C45 Si8 N5 Si7 -32.9(4) . . . . ?
C46 Si8 N5 U2 32.4(4) . . . . ?
C46 Si8 N5 Si7 -149.5(3) . . . . ?
C51 Si9 N6 U2 -86.8(4) . . . . ?
C51 Si9 N6 Si10 90.9(4) . . . . ?
C52 Si9 N6 U2 36.1(5) . . . . ?
C52 Si9 N6 Si10 -146.1(4) . . . . ?
C53 Si9 N6 U2 152.9(4) . . . . ?
C53 Si9 N6 Si10 -29.4(5) . . . . ?
C54 Si10 N6 U2 124.8(3) . . . . ?
C54 Si10 N6 Si9 -53.2(4) . . . . ?
C55 Si10 N6 U2 5.0(4) . . . . ?
C55 Si10 N6 Si9 -172.9(4) . . . . ?
C56 Si10 N6 U2 -113.3(3) . . . . ?
C56 Si10 N6 Si9 68.8(4) . . . . ?
C61 Si11 N7 U2 30.2(4) . . . . ?
C61 Si11 N7 Si12 -152.4(3) . . . . ?
C62 Si11 N7 U2 -93.5(4) . . . . ?
C62 Si11 N7 Si12 83.9(4) . . . . ?
C63 Si11 N7 U2 146.8(4) . . . . ?
C63 Si11 N7 Si12 -35.9(5) . . . . ?
C64 Si12 N7 U2 124.6(3) . . . . ?
C64 Si12 N7 Si11 -52.9(4) . . . . ?
C65 Si12 N7 U2 3.3(4) . . . . ?
C65 Si12 N7 Si11 -174.3(3) . . . . ?
C66 Si12 N7 U2 -113.9(4) . . . . ?
C66 Si12 N7 Si11 68.6(5) . . . . ?
C71 Si13 N9 U3 33.4(4) . . . . ?
C71 Si13 N9 Si14 -149.5(3) . . . . ?
C72 Si13 N9 U3 -88.9(4) . . . . ?
C72 Si13 N9 Si14 88.3(4) . . . . ?
C73 Si13 N9 U3 149.9(4) . . . . ?
C73 Si13 N9 Si14 -32.9(5) . . . . ?
C74 Si14 N9 U3 -111.3(3) . . . . ?
C74 Si14 N9 Si13 71.3(4) . . . . ?
C75 Si14 N9 U3 126.7(4) . . . . ?
C75 Si14 N9 Si13 -50.7(4) . . . . ?
C76 Si14 N9 U3 5.9(4) . . . . ?
C76 Si14 N9 Si13 -171.4(3) . . . . ?
C81 Si15 N10 U3 -89.5(4) . . . . ?
C81 Si15 N10 Si16 89.4(4) . . . . ?
C82 Si15 N10 U3 34.0(4) . . . . ?
C82 Si15 N10 Si16 -147.1(4) . . . . ?
C83 Si15 N10 U3 151.8(4) . . . . ?
C83 Si15 N10 Si16 -29.3(5) . . . . ?
C84 Si16 N10 U3 125.6(3) . . . . ?
C84 Si16 N10 Si15 -53.4(4) . . . . ?
C85 Si16 N10 U3 5.3(5) . . . . ?
C85 Si16 N10 Si15 -173.7(4) . . . . ?
C86 Si16 N10 U3 -112.1(3) . . . . ?
C86 Si16 N10 Si15 68.9(4) . . . . ?
C91 Si17 N11 U3 34.0(5) . . . . ?
C91 Si17 N11 Si18 -147.0(4) . . . . ?
C92 Si17 N11 U3 148.9(4) . . . . ?
C92 Si17 N11 Si18 -32.2(5) . . . . ?
C93 Si17 N11 U3 -91.8(4) . . . . ?
C93 Si17 N11 Si18 87.2(4) . . . . ?
C94 Si18 N11 U3 6.5(4) . . . . ?
C94 Si18 N11 Si17 -172.6(4) . . . . ?
C95 Si18 N11 U3 -111.7(4) . . . . ?
C95 Si18 N11 Si17 69.3(5) . . . . ?
C96 Si18 N11 U3 126.9(3) . . . . ?
C96 Si18 N11 Si17 -52.1(5) . . . . ?
N12A C101 C102 C103 -177.2(14) . . . . ?
N12A C105 C106 C107 -176.8(16) . . . . ?
N12A C109 C110 C111 -168.8(13) . . . . ?
N12A C113 C114 C115 -174.8(17) . . . . ?
C101 N12A C105 C106 66(2) . . . . ?
C101 N12A C109 C110 -53.3(18) . . . . ?
C101 N12A C113 C114 -175.3(18) . . . . ?
C101 C102 C103 C104 176.5(15) . . . . ?
C105 N12A C101 C102 63.6(18) . . . . ?
C105 N12A C109 C110 -175.4(13) . . . . ?
C105 N12A C113 C114 -54(2) . . . . ?
C105 C106 C107 C108 178(2) . . . . ?
C109 N12A C101 C102 -54.4(18) . . . . ?
C109 N12A C105 C106 -170.9(18) . . . . ?
C109 N12A C113 C114 61(2) . . . . ?
C109 C110 C111 C112 92.2(19) . . . . ?
C113 N12A C101 C102 -176.3(17) . . . . ?
C113 N12A C105 C106 -53(2) . . . . ?
C113 N12A C109 C110 67.4(17) . . . . ?
C113 C114 C115 C116 68(2) . . . . ?
N12B C7 C11 C15 -178(3) . . . . ?
N12B C8 C12 C16 -173(3) . . . . ?
N12B C9 C13 C17 -175(3) . . . . ?
N12B C10 C14 C18 169(3) . . . . ?
C7 N12B C8 C12 -64(4) . . . . ?
C7 N12B C9 C13 173(4) . . . . ?
C7 N12B C10 C14 59(3) . . . . ?
C7 C11 C15 C19 -177(3) . . . . ?
C8 N12B C7 C11 -58(5) . . . . ?
C8 N12B C9 C13 50(4) . . . . ?
C8 N12B C10 C14 178(3) . . . . ?
C8 C12 C16 C1A -168(4) . . . . ?
C9 N12B C7 C11 177(4) . . . . ?
C9 N12B C8 C12 56(4) . . . . ?
C9 N12B C10 C14 -57(3) . . . . ?
C9 C13 C17 C1B -177(3) . . . . ?
C10 N12B C7 C11 56(5) . . . . ?
C10 N12B C8 C12 -179(4) . . . . ?
C10 N12B C9 C13 -71(4) . . . . ?
C10 C14 C18 C1C -168(3) . . . . ?
N13 C121 C122 C123 166(2) . . . . ?
N13 C125 C126 C127 -174(2) . . . . ?
N13 C129 C130 C131 -138(3) . . . . ?
N13 C133 C134 C135 -135(3) . . . . ?
C121 N13 C125 C126 69(3) . . . . ?
C121 N13 C129 C130 -54(3) . . . . ?
C121 N13 C133 C134 -174(2) . . . . ?
C121 C122 C123 C124 172(3) . . . . ?
C125 N13 C121 C122 46(3) . . . . ?
C125 N13 C129 C130 -171(3) . . . . ?
C125 N13 C133 C134 -50(3) . . . . ?
C125 C126 C127 C128 -179(3) . . . . ?
C129 N13 C121 C122 -68(3) . . . . ?
C129 N13 C125 C126 -172(3) . . . . ?
C129 N13 C133 C134 63(3) . . . . ?
C129 C130 C131 C132 -174(3) . . . . ?
C133 N13 C121 C122 172(2) . . . . ?
C133 N13 C125 C126 -58(3) . . . . ?
C133 N13 C129 C130 71(3) . . . . ?
C133 C134 C135 C136 180(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.868
_oxdiff_exptl_absorpt_empirical_full_min 0.314
####################################################################### 
# 
# 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_lb453
_database_code_depnum_ccdc_archive 'CCDC 1913262'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT305_lb453               
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)         H1 Check 
RESPONSE: This is a hydride bridging ligand that the bond-length values
          are in agreement with those of U-H bonds reported in the literatures.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H164 N O24 Si6 U2, C16H36 N, C7 H8'
_chemical_formula_sum            'C95 H208 N2 O24 Si6 U2'
_chemical_formula_weight         2407.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.74703(14)
_cell_length_b                   32.4889(3)
_cell_length_c                   27.4987(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.0810(10)
_cell_angle_gamma                90
_cell_volume                     12127.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    33567
_cell_measurement_theta_min      4.1750
_cell_measurement_theta_max      74.9030

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             5008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    8.514
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 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   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  29.00   1.00    3.98    --  -43.01  57.00-120.00   98
  2  ω   -117.00 -80.00   1.00    3.98    --  -43.01 -99.00-150.00   37
  3  ω   -114.00 -20.00   1.00    3.98    --  -43.01 -57.00  90.00   94
  4  ω     20.00  56.00   1.00    3.98    --   43.01  37.00   0.00   36
  5  ω     42.00  67.00   1.00    3.98    --   43.01-125.00 -90.00   25
  6  ω      1.00  76.00   1.00    3.98    --   43.01 -99.00  30.00   75
  7  ω     35.00 102.00   1.00   15.92    --  109.26 -94.00-180.00   67
  8  ω     28.00  54.00   1.00   15.92    --  109.26 -94.00-150.00   26
  9  ω     75.00 138.00   1.00   15.92    --  109.26 -61.00 -60.00   63
 10  ω     36.00 112.00   1.00   15.92    --  109.26 -45.00  30.00   76
 11  ω     39.00 124.00   1.00   15.92    --  109.26 -30.00-120.00   85
 12  ω     83.00 169.00   1.00   15.92    --  109.26  30.00 -90.00   86
 13  ω     33.00  60.00   1.00   15.92    --  109.26-111.00  60.00   27
 14  ω     78.00 113.00   1.00   15.92    --  109.26-111.00  60.00   35
 15  ω     66.00 109.00   1.00   15.92    --  109.26 -94.00  90.00   43
 16  ω     84.00 113.00   1.00   15.92    --  109.26-111.00 -90.00   29
 17  ω     53.00 107.00   1.00   15.92    --  109.26-111.00   0.00   54
 18  ω    101.00 127.00   1.00   15.92    --  109.26 111.00-150.00   26
 19  ω     45.00 127.00   1.00   15.92    --  109.26 -61.00-180.00   82
 20  ω     57.00 178.00   1.00   15.92    --  109.26  15.00-150.00  121
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            89384
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         75.461
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24736
_reflns_number_gt                21791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+20.3689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24736
_refine_ls_number_parameters     1394
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.34671(2) 0.519420 0.25326(2) 0.01528(3) Uani 1 1 d . . . . .
U2 U 0.25312(2) 0.415360 0.20632(2) 0.01454(3) Uani 1 1 d . . . . .
H1 H 0.386(3) 0.4530(12) 0.2341(14) 0.017 Uiso 1 1 d . U . . .
Si1 Si 0.54769(7) 0.52157(3) 0.36357(3) 0.02327(19) Uani 1 1 d . . . . .
Si2 Si 0.46071(6) 0.57366(3) 0.15556(3) 0.01660(16) Uani 1 1 d . . . . .
Si3 Si 0.17471(7) 0.60253(3) 0.28426(3) 0.01901(17) Uani 1 1 d . . . . .
Si4 Si 0.06241(7) 0.39132(3) 0.09764(3) 0.01849(17) Uani 1 1 d . . . . .
Si5 Si 0.16361(7) 0.36092(3) 0.31171(3) 0.01839(17) Uani 1 1 d . . . . .
Si6 Si 0.45646(7) 0.34515(3) 0.18617(4) 0.02223(18) Uani 1 1 d . . . . .
O1 O 0.45672(19) 0.51671(8) 0.31934(9) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.52839(19) 0.55723(9) 0.40278(9) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.6507(2) 0.53387(9) 0.34504(9) 0.0283(6) Uani 1 1 d . . . . .
O4 O 0.5594(2) 0.47851(9) 0.39449(9) 0.0292(6) Uani 1 1 d D . . . .
O21 O 0.41841(17) 0.54652(7) 0.19629(8) 0.0198(5) Uani 1 1 d . . . . .
O22 O 0.37236(17) 0.59381(7) 0.11649(9) 0.0201(5) Uani 1 1 d . . . . .
O23 O 0.53011(17) 0.61193(7) 0.17800(9) 0.0206(5) Uani 1 1 d . . . . .
O24 O 0.53094(17) 0.54411(7) 0.12814(9) 0.0210(5) Uani 1 1 d . . . . .
O41 O 0.24956(18) 0.56724(8) 0.27299(9) 0.0242(5) Uani 1 1 d . . . . .
O42 O 0.24046(17) 0.64382(8) 0.29868(9) 0.0225(5) Uani 1 1 d . . . . .
O43 O 0.09200(18) 0.61511(8) 0.23756(9) 0.0244(5) Uani 1 1 d . . . . .
O44 O 0.11200(19) 0.58982(8) 0.32785(9) 0.0259(5) Uani 1 1 d . . . . .
O61 O 0.14670(18) 0.40876(7) 0.13941(9) 0.0225(5) Uani 1 1 d . . . . .
O62 O -0.01177(18) 0.42728(7) 0.07229(8) 0.0207(5) Uani 1 1 d . . . . .
O63 O 0.10351(19) 0.36920(7) 0.05148(9) 0.0231(5) Uani 1 1 d . . . . .
O64 O 0.00350(19) 0.35583(7) 0.12320(9) 0.0225(5) Uani 1 1 d . . . . .
O81 O 0.19455(18) 0.38118(8) 0.26352(8) 0.0212(5) Uani 1 1 d . . . . .
O82 O 0.24871(18) 0.36401(8) 0.36036(9) 0.0254(5) Uani 1 1 d . . . . .
O83 O 0.06663(18) 0.38275(8) 0.32853(9) 0.0240(5) Uani 1 1 d . . . . .
O84 O 0.13590(19) 0.31224(8) 0.30651(10) 0.0278(5) Uani 1 1 d . . . . .
O101 O 0.35952(18) 0.37179(8) 0.18875(10) 0.0260(5) Uani 1 1 d . . . . .
O102 O 0.52042(19) 0.34650(9) 0.24124(10) 0.0294(6) Uani 1 1 d . . . . .
O103 O 0.5177(2) 0.36090(9) 0.14379(11) 0.0318(6) Uani 1 1 d . . . . .
O104 O 0.4339(2) 0.29632(8) 0.17468(10) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.2195(2) 0.47970(9) 0.22360(13) 0.0260(7) Uani 1 1 d . . . . .
H1N H 0.168(5) 0.490(2) 0.219(3) 0.08(2) Uiso 1 1 d . . . . .
C1 C 0.5405(3) 0.60109(13) 0.40098(15) 0.0321(9) Uani 1 1 d . . . . .
C2 C 0.5012(3) 0.61738(13) 0.34987(16) 0.0357(9) Uani 1 1 d . . . . .
H2A H 0.538981 0.605415 0.325981 0.054 Uiso 1 1 calc R U . . .
H2B H 0.507608 0.647420 0.349661 0.054 Uiso 1 1 calc R U . . .
H2C H 0.431644 0.609819 0.341010 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4836(4) 0.61916(19) 0.43932(18) 0.0506(13) Uani 1 1 d . . . . .
H3A H 0.489500 0.649225 0.439362 0.076 Uiso 1 1 calc R U . . .
H3B H 0.510805 0.608452 0.471955 0.076 Uiso 1 1 calc R U . . .
H3C H 0.414045 0.611422 0.431260 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6492(3) 0.61147(15) 0.41591(18) 0.0417(10) Uani 1 1 d . . . . .
H4A H 0.672527 0.600586 0.448927 0.063 Uiso 1 1 calc R U . . .
H4B H 0.657795 0.641420 0.416040 0.063 Uiso 1 1 calc R U . . .
H4C H 0.687185 0.599094 0.392366 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6968(3) 0.52209(12) 0.30481(14) 0.0341(9) Uani 1 1 d D . . . .
C6A C 0.6703(5) 0.5603(2) 0.2695(2) 0.0363(14) Uani 0.546(8) 1 d D U P A 1
H6AA H 0.598970 0.561030 0.258372 0.054 Uiso 0.546(8) 1 calc R U P A 1
H6AB H 0.704412 0.557776 0.240948 0.054 Uiso 0.546(8) 1 calc R U P A 1
H6AC H 0.691007 0.585715 0.287361 0.054 Uiso 0.546(8) 1 calc R U P A 1
C6B C 0.6641(6) 0.5415(3) 0.2561(3) 0.0377(13) Uani 0.454(8) 1 d D U P A 2
H6BA H 0.593525 0.536625 0.245957 0.057 Uiso 0.454(8) 1 calc R U P A 2
H6BB H 0.700786 0.529557 0.231760 0.057 Uiso 0.454(8) 1 calc R U P A 2
H6BC H 0.676582 0.571209 0.258527 0.057 Uiso 0.454(8) 1 calc R U P A 2
C7 C 0.8078(3) 0.52540(13) 0.32190(17) 0.0369(9) Uani 1 1 d D . . . .
H7A H 0.823639 0.552783 0.335891 0.055 Uiso 1 1 calc R U . . .
H7B H 0.842455 0.521128 0.293767 0.055 Uiso 1 1 calc R U . . .
H7C H 0.828609 0.504411 0.346988 0.055 Uiso 1 1 calc R U . . .
C8A C 0.6667(5) 0.4839(2) 0.2763(3) 0.0380(13) Uani 0.546(8) 1 d D U P A 1
H8AA H 0.678163 0.459932 0.298125 0.057 Uiso 0.546(8) 1 calc R U P A 1
H8AB H 0.705569 0.481072 0.249494 0.057 Uiso 0.546(8) 1 calc R U P A 1
H8AC H 0.596581 0.485476 0.262462 0.057 Uiso 0.546(8) 1 calc R U P A 1
C8B C 0.6727(6) 0.4746(2) 0.3013(3) 0.0380(15) Uani 0.454(8) 1 d D U P A 2
H8BA H 0.685211 0.462392 0.334282 0.057 Uiso 0.454(8) 1 calc R U P A 2
H8BB H 0.714598 0.461178 0.280259 0.057 Uiso 0.454(8) 1 calc R U P A 2
H8BC H 0.603320 0.470643 0.287107 0.057 Uiso 0.454(8) 1 calc R U P A 2
C9A C 0.6442(5) 0.4608(2) 0.4293(2) 0.0271(15) Uani 0.511(7) 1 d D U P B 1
C9B C 0.6111(5) 0.4742(2) 0.4442(2) 0.0314(16) Uani 0.489(7) 1 d D U P B 2
C10A C 0.6973(10) 0.4955(3) 0.4603(5) 0.035(2) Uani 0.511(7) 1 d D U P B 1
H10A H 0.730813 0.513262 0.439357 0.053 Uiso 0.511(7) 1 calc R U P B 1
H10B H 0.745852 0.483766 0.486557 0.053 Uiso 0.511(7) 1 calc R U P B 1
H10C H 0.649257 0.511798 0.474910 0.053 Uiso 0.511(7) 1 calc R U P B 1
C10B C 0.6362(7) 0.4288(2) 0.4441(3) 0.0366(18) Uani 0.489(7) 1 d D U P B 2
H10D H 0.575249 0.412665 0.438382 0.055 Uiso 0.489(7) 1 calc R U P B 2
H10E H 0.674420 0.421253 0.475994 0.055 Uiso 0.489(7) 1 calc R U P B 2
H10F H 0.675052 0.423205 0.417894 0.055 Uiso 0.489(7) 1 calc R U P B 2
C11A C 0.7174(5) 0.4381(2) 0.4023(3) 0.0326(17) Uani 0.511(7) 1 d D U P B 1
H11A H 0.682675 0.416771 0.381164 0.049 Uiso 0.511(7) 1 calc R U P B 1
H11B H 0.768700 0.425415 0.426411 0.049 Uiso 0.511(7) 1 calc R U P B 1
H11C H 0.747630 0.457722 0.382067 0.049 Uiso 0.511(7) 1 calc R U P B 1
C11B C 0.5453(6) 0.4836(3) 0.4820(3) 0.038(2) Uani 0.489(7) 1 d D U P B 2
H11D H 0.529451 0.513036 0.481130 0.058 Uiso 0.489(7) 1 calc R U P B 2
H11E H 0.579504 0.476274 0.514911 0.058 Uiso 0.489(7) 1 calc R U P B 2
H11F H 0.484365 0.467592 0.474604 0.058 Uiso 0.489(7) 1 calc R U P B 2
C12A C 0.6029(6) 0.4305(2) 0.4631(3) 0.0316(17) Uani 0.511(7) 1 d D U P B 1
H12A H 0.554146 0.444445 0.479738 0.047 Uiso 0.511(7) 1 calc R U P B 1
H12B H 0.656527 0.420024 0.487728 0.047 Uiso 0.511(7) 1 calc R U P B 1
H12C H 0.571406 0.407498 0.443566 0.047 Uiso 0.511(7) 1 calc R U P B 1
C12B C 0.7039(9) 0.5002(4) 0.4534(6) 0.039(2) Uani 0.489(7) 1 d D U P B 2
H12D H 0.744192 0.494729 0.427725 0.059 Uiso 0.489(7) 1 calc R U P B 2
H12E H 0.741556 0.493348 0.485676 0.059 Uiso 0.489(7) 1 calc R U P B 2
H12F H 0.685966 0.529453 0.452756 0.059 Uiso 0.489(7) 1 calc R U P B 2
C21 C 0.2822(3) 0.57574(11) 0.09161(13) 0.0225(7) Uani 1 1 d . . . . .
C22 C 0.2975(3) 0.53066(13) 0.07859(15) 0.0319(9) Uani 1 1 d . . . . .
H22A H 0.350277 0.528775 0.058524 0.048 Uiso 1 1 calc R U . . .
H22B H 0.236387 0.519634 0.059993 0.048 Uiso 1 1 calc R U . . .
H22C H 0.315734 0.514705 0.108900 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2043(3) 0.57945(13) 0.12496(15) 0.0293(8) Uani 1 1 d . . . . .
H23A H 0.140902 0.569739 0.107391 0.044 Uiso 1 1 calc R U . . .
H23B H 0.198323 0.608307 0.134441 0.044 Uiso 1 1 calc R U . . .
H23C H 0.223596 0.562703 0.154553 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2530(3) 0.60110(14) 0.04525(14) 0.0328(9) Uani 1 1 d . . . . .
H24A H 0.246369 0.630053 0.054170 0.049 Uiso 1 1 calc R U . . .
H24B H 0.189984 0.591090 0.027518 0.049 Uiso 1 1 calc R U . . .
H24C H 0.303792 0.598529 0.024116 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5058(3) 0.65230(11) 0.19402(13) 0.0250(7) Uani 1 1 d . . . . .
C26 C 0.4168(3) 0.65092(13) 0.22038(15) 0.0344(9) Uani 1 1 d . . . . .
H26A H 0.359289 0.641279 0.197552 0.052 Uiso 1 1 calc R U . . .
H26B H 0.403792 0.678541 0.232145 0.052 Uiso 1 1 calc R U . . .
H26C H 0.429851 0.632039 0.248444 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4860(4) 0.68031(13) 0.14871(16) 0.0463(12) Uani 1 1 d . . . . .
H27A H 0.428808 0.669994 0.126166 0.069 Uiso 1 1 calc R U . . .
H27B H 0.543787 0.680506 0.131924 0.069 Uiso 1 1 calc R U . . .
H27C H 0.472644 0.708343 0.159049 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5965(3) 0.66689(14) 0.22894(17) 0.0391(10) Uani 1 1 d . . . . .
H28A H 0.586799 0.695439 0.238638 0.059 Uiso 1 1 calc R U . . .
H28B H 0.654394 0.665243 0.212338 0.059 Uiso 1 1 calc R U . . .
H28C H 0.606488 0.649358 0.258311 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5958(3) 0.55486(11) 0.09366(13) 0.0237(7) Uani 1 1 d . . . . .
C30 C 0.5578(3) 0.59126(14) 0.06143(15) 0.0348(9) Uani 1 1 d . . . . .
H30A H 0.491241 0.585241 0.044355 0.052 Uiso 1 1 calc R U . . .
H30B H 0.601562 0.596202 0.037147 0.052 Uiso 1 1 calc R U . . .
H30C H 0.556107 0.615788 0.082015 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6969(3) 0.56408(14) 0.12275(15) 0.0316(8) Uani 1 1 d . . . . .
H31A H 0.692736 0.588240 0.143660 0.047 Uiso 1 1 calc R U . . .
H31B H 0.743381 0.569604 0.099938 0.047 Uiso 1 1 calc R U . . .
H31C H 0.719802 0.540341 0.143421 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5998(3) 0.51670(13) 0.06161(16) 0.0350(9) Uani 1 1 d . . . . .
H32A H 0.641394 0.522318 0.036514 0.053 Uiso 1 1 calc R U . . .
H32B H 0.533159 0.509657 0.045532 0.053 Uiso 1 1 calc R U . . .
H32C H 0.627577 0.493626 0.082234 0.053 Uiso 1 1 calc R U . . .
C41 C 0.2105(3) 0.68587(11) 0.30422(14) 0.0262(7) Uani 1 1 d . . . . .
C42 C 0.2999(3) 0.70673(12) 0.33374(15) 0.0313(8) Uani 1 1 d . . . . .
H42A H 0.316939 0.692969 0.365659 0.047 Uiso 1 1 calc R U . . .
H42B H 0.284718 0.735713 0.338959 0.047 Uiso 1 1 calc R U . . .
H42C H 0.355692 0.704948 0.315608 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1851(3) 0.70578(13) 0.25352(16) 0.0346(9) Uani 1 1 d . . . . .
H43A H 0.243098 0.705226 0.236868 0.052 Uiso 1 1 calc R U . . .
H43B H 0.164760 0.734359 0.257269 0.052 Uiso 1 1 calc R U . . .
H43C H 0.131201 0.690527 0.233871 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1226(3) 0.68838(12) 0.33155(17) 0.0347(9) Uani 1 1 d . . . . .
H44A H 0.065683 0.674870 0.312045 0.052 Uiso 1 1 calc R U . . .
H44B H 0.106871 0.717322 0.336691 0.052 Uiso 1 1 calc R U . . .
H44C H 0.138713 0.674582 0.363491 0.052 Uiso 1 1 calc R U . . .
C45 C -0.0052(3) 0.59940(12) 0.21922(13) 0.0251(7) Uani 1 1 d . . . . .
C46 C -0.0308(3) 0.61600(16) 0.16698(14) 0.0376(10) Uani 1 1 d . . . . .
H46A H -0.095566 0.605633 0.152035 0.056 Uiso 1 1 calc R U . . .
H46B H 0.019003 0.606902 0.147440 0.056 Uiso 1 1 calc R U . . .
H46C H -0.032195 0.646147 0.167859 0.056 Uiso 1 1 calc R U . . .
C47 C -0.0787(3) 0.61580(14) 0.25064(15) 0.0328(9) Uani 1 1 d . . . . .
H47A H -0.060289 0.606159 0.284609 0.049 Uiso 1 1 calc R U . . .
H47B H -0.144890 0.605822 0.237406 0.049 Uiso 1 1 calc R U . . .
H47C H -0.078229 0.645962 0.250073 0.049 Uiso 1 1 calc R U . . .
C48 C -0.0037(3) 0.55250(13) 0.21943(17) 0.0352(9) Uani 1 1 d . . . . .
H48A H 0.046097 0.542694 0.200274 0.053 Uiso 1 1 calc R U . . .
H48B H -0.068560 0.542059 0.204744 0.053 Uiso 1 1 calc R U . . .
H48C H 0.012477 0.542576 0.253401 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1381(3) 0.56874(11) 0.37374(13) 0.0290(8) Uani 1 1 d D U . . .
C50A C 0.0687(4) 0.58643(17) 0.40764(19) 0.0397(12) Uani 0.796(6) 1 d D U P C 1
H50A H 0.081374 0.615949 0.412514 0.060 Uiso 0.796(6) 1 calc R U P C 1
H50B H 0.080718 0.572347 0.439537 0.060 Uiso 0.796(6) 1 calc R U P C 1
H50C H 0.000081 0.582225 0.392357 0.060 Uiso 0.796(6) 1 calc R U P C 1
C50B C 0.1622(12) 0.6006(4) 0.4151(5) 0.036(3) Uani 0.204(6) 1 d D U P C 2
H50D H 0.198594 0.623589 0.403460 0.055 Uiso 0.204(6) 1 calc R U P C 2
H50E H 0.202551 0.587727 0.443620 0.055 Uiso 0.204(6) 1 calc R U P C 2
H50F H 0.100887 0.610878 0.424645 0.055 Uiso 0.204(6) 1 calc R U P C 2
C51A C 0.1124(4) 0.52404(15) 0.3637(2) 0.0414(13) Uani 0.796(6) 1 d D U P C 1
H51A H 0.042170 0.521639 0.350323 0.062 Uiso 0.796(6) 1 calc R U P C 1
H51B H 0.126693 0.508332 0.394392 0.062 Uiso 0.796(6) 1 calc R U P C 1
H51C H 0.151581 0.513132 0.339754 0.062 Uiso 0.796(6) 1 calc R U P C 1
C51B C 0.0536(10) 0.5414(5) 0.3845(7) 0.039(3) Uani 0.204(6) 1 d D U P C 2
H51D H -0.007804 0.557245 0.379608 0.058 Uiso 0.204(6) 1 calc R U P C 2
H51E H 0.067521 0.531682 0.418598 0.058 Uiso 0.204(6) 1 calc R U P C 2
H51F H 0.046982 0.517742 0.362088 0.058 Uiso 0.204(6) 1 calc R U P C 2
C52A C 0.2434(4) 0.57613(18) 0.39496(19) 0.0413(13) Uani 0.796(6) 1 d D U P C 1
H52A H 0.285811 0.565821 0.372166 0.062 Uiso 0.796(6) 1 calc R U P C 1
H52B H 0.259061 0.561695 0.426524 0.062 Uiso 0.796(6) 1 calc R U P C 1
H52C H 0.254473 0.605709 0.400134 0.062 Uiso 0.796(6) 1 calc R U P C 1
C52B C 0.2308(9) 0.5408(5) 0.3755(7) 0.042(3) Uani 0.204(6) 1 d D U P C 2
H52D H 0.220582 0.521405 0.347827 0.063 Uiso 0.204(6) 1 calc R U P C 2
H52E H 0.241474 0.525380 0.406559 0.063 Uiso 0.204(6) 1 calc R U P C 2
H52F H 0.288584 0.557886 0.373248 0.063 Uiso 0.204(6) 1 calc R U P C 2
C61 C -0.0537(3) 0.46232(10) 0.09358(13) 0.0220(7) Uani 1 1 d . . . . .
C62 C -0.1426(3) 0.47479(13) 0.05661(16) 0.0333(9) Uani 1 1 d . . . . .
H62A H -0.121570 0.481490 0.025102 0.050 Uiso 1 1 calc R U . . .
H62B H -0.173832 0.498946 0.068894 0.050 Uiso 1 1 calc R U . . .
H62C H -0.189823 0.451991 0.051919 0.050 Uiso 1 1 calc R U . . .
C63 C 0.0222(3) 0.49672(12) 0.09977(15) 0.0295(8) Uani 1 1 d . . . . .
H63A H 0.080565 0.487843 0.122554 0.044 Uiso 1 1 calc R U . . .
H63B H -0.005994 0.521206 0.113019 0.044 Uiso 1 1 calc R U . . .
H63C H 0.041022 0.503292 0.067736 0.044 Uiso 1 1 calc R U . . .
C64 C -0.0837(3) 0.45102(12) 0.14275(14) 0.0323(9) Uani 1 1 d . . . . .
H64A H -0.024849 0.444160 0.166378 0.049 Uiso 1 1 calc R U . . .
H64B H -0.128005 0.427213 0.138421 0.049 Uiso 1 1 calc R U . . .
H64C H -0.117590 0.474391 0.155163 0.049 Uiso 1 1 calc R U . . .
C65 C 0.1349(3) 0.38702(12) 0.00872(13) 0.0262(7) Uani 1 1 d . . . . .
C66 C 0.1960(4) 0.35413(15) -0.01204(17) 0.0439(11) Uani 1 1 d . . . . .
H66A H 0.254906 0.348120 0.011924 0.066 Uiso 1 1 calc R U . . .
H66B H 0.215623 0.364095 -0.042698 0.066 Uiso 1 1 calc R U . . .
H66C H 0.156620 0.329015 -0.018706 0.066 Uiso 1 1 calc R U . . .
C67 C 0.0452(3) 0.39778(15) -0.02938(14) 0.0389(10) Uani 1 1 d . . . . .
H67A H 0.005279 0.418440 -0.015653 0.058 Uiso 1 1 calc R U . . .
H67B H 0.005741 0.372954 -0.037947 0.058 Uiso 1 1 calc R U . . .
H67C H 0.067157 0.408838 -0.058990 0.058 Uiso 1 1 calc R U . . .
C68 C 0.1965(3) 0.42554(14) 0.02278(17) 0.0382(10) Uani 1 1 d . . . . .
H68A H 0.155279 0.446725 0.034668 0.057 Uiso 1 1 calc R U . . .
H68B H 0.222385 0.435868 -0.006134 0.057 Uiso 1 1 calc R U . . .
H68C H 0.251413 0.418759 0.048815 0.057 Uiso 1 1 calc R U . . .
C69 C -0.0672(3) 0.32608(11) 0.10084(13) 0.0242(7) Uani 1 1 d . . . . .
C70 C -0.1306(3) 0.34317(12) 0.05452(14) 0.0297(8) Uani 1 1 d . . . . .
H70A H -0.166059 0.367602 0.063104 0.044 Uiso 1 1 calc R U . . .
H70B H -0.177970 0.322191 0.040400 0.044 Uiso 1 1 calc R U . . .
H70C H -0.088241 0.350670 0.030373 0.044 Uiso 1 1 calc R U . . .
C71 C -0.0109(3) 0.28823(12) 0.08870(16) 0.0342(9) Uani 1 1 d . . . . .
H71A H 0.028589 0.277587 0.118867 0.051 Uiso 1 1 calc R U . . .
H71B H 0.032569 0.295600 0.065050 0.051 Uiso 1 1 calc R U . . .
H71C H -0.057588 0.267064 0.074351 0.051 Uiso 1 1 calc R U . . .
C72 C -0.1317(3) 0.31626(12) 0.13941(14) 0.0301(8) Uani 1 1 d . . . . .
H72A H -0.166036 0.341263 0.147234 0.045 Uiso 1 1 calc R U . . .
H72B H -0.090616 0.305941 0.169282 0.045 Uiso 1 1 calc R U . . .
H72C H -0.180211 0.295249 0.126560 0.045 Uiso 1 1 calc R U . . .
C81 C 0.3215(3) 0.39596(13) 0.37375(14) 0.0295(8) Uani 1 1 d . . . . .
C82 C 0.3523(4) 0.39339(18) 0.42928(16) 0.0486(13) Uani 1 1 d . . . . .
H82A H 0.385149 0.366996 0.437813 0.073 Uiso 1 1 calc R U . . .
H82B H 0.293937 0.395564 0.445456 0.073 Uiso 1 1 calc R U . . .
H82C H 0.397809 0.415952 0.440334 0.073 Uiso 1 1 calc R U . . .
C83 C 0.2791(3) 0.43886(14) 0.36090(17) 0.0391(10) Uani 1 1 d . . . . .
H83A H 0.257278 0.440762 0.325280 0.059 Uiso 1 1 calc R U . . .
H83B H 0.329844 0.459659 0.371071 0.059 Uiso 1 1 calc R U . . .
H83C H 0.222875 0.443635 0.378126 0.059 Uiso 1 1 calc R U . . .
C84 C 0.4092(3) 0.38786(15) 0.34745(16) 0.0378(9) Uani 1 1 d . . . . .
H84A H 0.435213 0.360234 0.355828 0.057 Uiso 1 1 calc R U . . .
H84B H 0.460651 0.408332 0.357812 0.057 Uiso 1 1 calc R U . . .
H84C H 0.388134 0.389790 0.311773 0.057 Uiso 1 1 calc R U . . .
C85 C -0.0219(3) 0.39669(13) 0.29739(15) 0.0290(8) Uani 1 1 d . . . . .
C86 C -0.1012(3) 0.3983(2) 0.3301(2) 0.0543(14) Uani 1 1 d . . . . .
H86A H -0.162606 0.408715 0.311007 0.081 Uiso 1 1 calc R U . . .
H86B H -0.080122 0.416706 0.358009 0.081 Uiso 1 1 calc R U . . .
H86C H -0.112191 0.370644 0.342266 0.081 Uiso 1 1 calc R U . . .
C87 C -0.0045(3) 0.44004(13) 0.27966(17) 0.0367(9) Uani 1 1 d . . . . .
H87A H -0.065037 0.450337 0.259713 0.055 Uiso 1 1 calc R U . . .
H87B H 0.048561 0.439570 0.259713 0.055 Uiso 1 1 calc R U . . .
H87C H 0.014022 0.458128 0.308129 0.055 Uiso 1 1 calc R U . . .
C88 C -0.0514(3) 0.36804(14) 0.25362(18) 0.0413(11) Uani 1 1 d . . . . .
H88A H -0.112409 0.378018 0.233868 0.062 Uiso 1 1 calc R U . . .
H88B H -0.061770 0.340216 0.265563 0.062 Uiso 1 1 calc R U . . .
H88C H 0.001129 0.367483 0.233311 0.062 Uiso 1 1 calc R U . . .
C89 C 0.1772(3) 0.28010(12) 0.27974(17) 0.0346(9) Uani 1 1 d . . . . .
C90 C 0.1308(4) 0.28242(16) 0.22612(19) 0.0513(13) Uani 1 1 d . . . . .
H90A H 0.156731 0.260166 0.207787 0.077 Uiso 1 1 calc R U . . .
H90B H 0.146541 0.309021 0.212451 0.077 Uiso 1 1 calc R U . . .
H90C H 0.059216 0.279578 0.223407 0.077 Uiso 1 1 calc R U . . .
C91 C 0.2890(3) 0.28473(15) 0.2855(2) 0.0453(11) Uani 1 1 d . . . . .
H91A H 0.305199 0.310019 0.269084 0.068 Uiso 1 1 calc R U . . .
H91B H 0.316882 0.261006 0.270545 0.068 Uiso 1 1 calc R U . . .
H91C H 0.316534 0.286137 0.320569 0.068 Uiso 1 1 calc R U . . .
C92 C 0.1488(4) 0.23996(14) 0.3027(2) 0.0576(15) Uani 1 1 d . . . . .
H92A H 0.177718 0.239307 0.337638 0.086 Uiso 1 1 calc R U . . .
H92B H 0.173504 0.216602 0.285702 0.086 Uiso 1 1 calc R U . . .
H92C H 0.076896 0.238205 0.299550 0.086 Uiso 1 1 calc R U . . .
C101 C 0.6046(3) 0.32369(12) 0.26346(15) 0.0303(8) Uani 1 1 d . . . . .
C102 C 0.5713(4) 0.28380(15) 0.2837(2) 0.0482(12) Uani 1 1 d . . . . .
H10G H 0.527816 0.289725 0.307800 0.072 Uiso 1 1 calc R U . . .
H10H H 0.628872 0.268368 0.299601 0.072 Uiso 1 1 calc R U . . .
H10I H 0.535575 0.267392 0.256682 0.072 Uiso 1 1 calc R U . . .
C103 C 0.6541(4) 0.35125(16) 0.30496(19) 0.0464(11) Uani 1 1 d . . . . .
H10J H 0.712149 0.337246 0.322748 0.070 Uiso 1 1 calc R U . . .
H10K H 0.607628 0.357108 0.327691 0.070 Uiso 1 1 calc R U . . .
H10L H 0.674232 0.377106 0.291142 0.070 Uiso 1 1 calc R U . . .
C104 C 0.6754(3) 0.31573(15) 0.22704(18) 0.0405(10) Uani 1 1 d . . . . .
H10M H 0.734036 0.301459 0.243847 0.061 Uiso 1 1 calc R U . . .
H10N H 0.694875 0.341996 0.213936 0.061 Uiso 1 1 calc R U . . .
H10O H 0.642820 0.298601 0.199937 0.061 Uiso 1 1 calc R U . . .
C105 C 0.5431(3) 0.40137(13) 0.12783(16) 0.0320(8) Uani 1 1 d . . . . .
C106 C 0.5829(4) 0.42773(15) 0.17138(19) 0.0492(12) Uani 1 1 d . . . . .
H10P H 0.532591 0.430922 0.192679 0.074 Uiso 1 1 calc R U . . .
H10Q H 0.600726 0.454844 0.159888 0.074 Uiso 1 1 calc R U . . .
H10R H 0.641437 0.414596 0.189967 0.074 Uiso 1 1 calc R U . . .
C107 C 0.6183(4) 0.39370(17) 0.0943(2) 0.0513(12) Uani 1 1 d . . . . .
H10S H 0.590093 0.375469 0.067363 0.077 Uiso 1 1 calc R U . . .
H10T H 0.676843 0.380727 0.113123 0.077 Uiso 1 1 calc R U . . .
H10U H 0.636901 0.419925 0.080761 0.077 Uiso 1 1 calc R U . . .
C108 C 0.4513(4) 0.42007(17) 0.0983(2) 0.0547(14) Uani 1 1 d . . . . .
H10V H 0.422469 0.400610 0.072814 0.082 Uiso 1 1 calc R U . . .
H10W H 0.468716 0.445604 0.082766 0.082 Uiso 1 1 calc R U . . .
H10X H 0.403431 0.426079 0.120231 0.082 Uiso 1 1 calc R U . . .
C109 C 0.3908(3) 0.27621(12) 0.12977(15) 0.0310(8) Uani 1 1 d . . . . .
C110 C 0.3644(4) 0.23307(15) 0.1464(2) 0.0520(13) Uani 1 1 d . . . . .
H11G H 0.314397 0.235333 0.167982 0.078 Uiso 1 1 calc R U . . .
H11H H 0.423497 0.219857 0.164265 0.078 Uiso 1 1 calc R U . . .
H11I H 0.338471 0.216493 0.117440 0.078 Uiso 1 1 calc R U . . .
C111 C 0.2965(4) 0.29820(17) 0.1078(2) 0.0569(15) Uani 1 1 d . . . . .
H11J H 0.250306 0.297981 0.131515 0.085 Uiso 1 1 calc R U . . .
H11K H 0.266734 0.284093 0.077567 0.085 Uiso 1 1 calc R U . . .
H11L H 0.311670 0.326713 0.100067 0.085 Uiso 1 1 calc R U . . .
C112 C 0.4654(5) 0.2731(2) 0.0955(2) 0.0609(15) Uani 1 1 d . . . . .
H11M H 0.437597 0.257167 0.066305 0.091 Uiso 1 1 calc R U . . .
H11N H 0.524663 0.259311 0.112330 0.091 Uiso 1 1 calc R U . . .
H11O H 0.482496 0.300760 0.085434 0.091 Uiso 1 1 calc R U . . .
N2 N 0.0800(3) 0.31494(11) 0.45970(14) 0.0433(9) Uani 1 1 d D . . . .
C6 C 0.1841(9) 0.3073(5) 0.4511(11) 0.053(3) Uani 0.271(7) 1 d D U P D 2
H6A H 0.230371 0.323027 0.475518 0.063 Uiso 0.271(7) 1 calc R U P D 2
H6B H 0.191748 0.317127 0.417853 0.063 Uiso 0.271(7) 1 calc R U P D 2
C8 C 0.2097(12) 0.2610(5) 0.4557(8) 0.055(3) Uani 0.271(7) 1 d D U P D 2
H8A H 0.155938 0.244380 0.437175 0.066 Uiso 0.271(7) 1 calc R U P D 2
H8B H 0.219135 0.252411 0.490680 0.066 Uiso 0.271(7) 1 calc R U P D 2
C9 C 0.3076(14) 0.2547(6) 0.4338(9) 0.067(3) Uani 0.271(7) 1 d D U P D 2
H9A H 0.294298 0.258225 0.397626 0.080 Uiso 0.271(7) 1 calc R U P D 2
H9B H 0.356654 0.275657 0.447604 0.080 Uiso 0.271(7) 1 calc R U P D 2
C10 C 0.3482(19) 0.2120(7) 0.4464(12) 0.077(4) Uani 0.271(7) 1 d D U P D 2
H10Y H 0.415142 0.210070 0.438625 0.116 Uiso 0.271(7) 1 calc R U P D 2
HA H 0.306066 0.191537 0.427171 0.116 Uiso 0.271(7) 1 calc R U P D 2
HB H 0.349486 0.206769 0.481623 0.116 Uiso 0.271(7) 1 calc R U P D 2
C11 C 0.0797(9) 0.3612(2) 0.4503(6) 0.037(2) Uani 0.544(10) 1 d D U P D 2
H11P H 0.138830 0.372939 0.470769 0.044 Uiso 0.544(10) 1 calc R U P D 2
H11Q H 0.087498 0.365394 0.415430 0.044 Uiso 0.544(10) 1 calc R U P D 2
C12 C -0.0089(8) 0.3864(3) 0.4597(6) 0.038(2) Uani 0.544(10) 1 d D U P D 2
H12G H -0.023187 0.380547 0.493200 0.046 Uiso 0.544(10) 1 calc R U P D 2
H12H H -0.067471 0.378594 0.435700 0.046 Uiso 0.544(10) 1 calc R U P D 2
C13 C 0.0119(9) 0.4324(3) 0.4549(5) 0.055(2) Uani 0.544(10) 1 d D U P D 2
H13A H 0.030560 0.437104 0.421974 0.066 Uiso 0.544(10) 1 calc R U P D 2
H13B H -0.050086 0.447577 0.455918 0.066 Uiso 0.544(10) 1 calc R U P D 2
C14 C 0.0916(9) 0.4509(4) 0.4932(4) 0.074(3) Uani 0.544(10) 1 d D U P D 2
H14A H 0.156042 0.440307 0.488378 0.111 Uiso 0.544(10) 1 calc R U P D 2
H14B H 0.079091 0.443548 0.526229 0.111 Uiso 0.544(10) 1 calc R U P D 2
H14C H 0.090853 0.480975 0.489769 0.111 Uiso 0.544(10) 1 calc R U P D 2
C121 C 0.0608(3) 0.30476(14) 0.51142(16) 0.0391(10) Uani 1 1 d D . . . .
H12I H -0.009485 0.310303 0.512806 0.047 Uiso 1 1 calc R U . . .
H12J H 0.071717 0.274886 0.516897 0.047 Uiso 1 1 calc R U . . .
C122 C 0.1219(3) 0.32747(14) 0.55337(17) 0.0388(10) Uani 1 1 d . . . . .
H12K H 0.105649 0.357164 0.551087 0.047 Uiso 1 1 calc R U . . .
H12L H 0.192694 0.324325 0.551096 0.047 Uiso 1 1 calc R U . . .
C123 C 0.1020(3) 0.31068(15) 0.60244(18) 0.0416(10) Uani 1 1 d . . . . .
H12M H 0.030100 0.310976 0.602747 0.050 Uiso 1 1 calc R U . . .
H12N H 0.124366 0.281703 0.605668 0.050 Uiso 1 1 calc R U . . .
C124 C 0.1525(4) 0.33470(15) 0.64599(18) 0.0511(13) Uani 1 1 d . . . . .
H12O H 0.223189 0.336371 0.644582 0.077 Uiso 1 1 calc R U . . .
H12P H 0.142481 0.320851 0.676467 0.077 Uiso 1 1 calc R U . . .
H12Q H 0.124754 0.362514 0.645281 0.077 Uiso 1 1 calc R U . . .
C125 C -0.0046(4) 0.30028(15) 0.42128(19) 0.0469(11) Uani 1 1 d D . . . .
H12R H -0.061602 0.318639 0.422670 0.056 Uiso 1 1 calc R U . . .
H12S H 0.015034 0.303872 0.388422 0.056 Uiso 1 1 calc R U . . .
C126 C -0.0390(4) 0.25648(16) 0.4251(2) 0.0505(12) Uani 1 1 d . . . . .
H12T H -0.062729 0.252573 0.456909 0.061 Uiso 1 1 calc R U . . .
H12U H 0.017066 0.237505 0.424136 0.061 Uiso 1 1 calc R U . . .
C127 C -0.1210(5) 0.24626(19) 0.3833(2) 0.0610(15) Uani 1 1 d . . . . .
H12V H -0.095156 0.247726 0.351674 0.073 Uiso 1 1 calc R U . . .
H12W H -0.173949 0.267048 0.382240 0.073 Uiso 1 1 calc R U . . .
C128 C -0.1642(5) 0.20362(18) 0.3886(2) 0.0639(16) Uani 1 1 d . . . . .
H12X H -0.189382 0.201921 0.419930 0.096 Uiso 1 1 calc R U . . .
H12Y H -0.112798 0.182804 0.387927 0.096 Uiso 1 1 calc R U . . .
HC H -0.218050 0.198711 0.361345 0.096 Uiso 1 1 calc R U . . .
C129 C 0.1692(4) 0.2925(3) 0.4449(3) 0.0484(17) Uani 0.729(7) 1 d D U P D 1
H12Z H 0.152397 0.262862 0.441479 0.058 Uiso 0.729(7) 1 calc R U P D 1
HD H 0.177941 0.302524 0.411894 0.058 Uiso 0.729(7) 1 calc R U P D 1
C130 C 0.2680(5) 0.2960(2) 0.4784(3) 0.0536(16) Uani 0.729(7) 1 d D U P D 1
H13C H 0.265201 0.280879 0.509366 0.064 Uiso 0.729(7) 1 calc R U P D 1
H13D H 0.281637 0.325286 0.486703 0.064 Uiso 0.729(7) 1 calc R U P D 1
C131 C 0.3521(5) 0.2784(2) 0.4535(3) 0.0593(18) Uani 0.729(7) 1 d D U P D 1
H13E H 0.352451 0.292547 0.421682 0.071 Uiso 0.729(7) 1 calc R U P D 1
H13F H 0.415883 0.283962 0.474704 0.071 Uiso 0.729(7) 1 calc R U P D 1
C132 C 0.3414(8) 0.2327(2) 0.4447(4) 0.067(2) Uani 0.729(7) 1 d D U P D 1
H13G H 0.281073 0.227272 0.421451 0.100 Uiso 0.729(7) 1 calc R U P D 1
H13H H 0.337655 0.218714 0.475960 0.100 Uiso 0.729(7) 1 calc R U P D 1
H13I H 0.398391 0.222434 0.431067 0.100 Uiso 0.729(7) 1 calc R U P D 1
C133 C 0.1081(12) 0.3599(3) 0.4560(8) 0.044(3) Uani 0.456(10) 1 d D U P D 1
H13J H 0.126506 0.365082 0.423188 0.053 Uiso 0.456(10) 1 calc R U P D 1
H13K H 0.166217 0.365908 0.481129 0.053 Uiso 0.456(10) 1 calc R U P D 1
C134 C 0.0242(12) 0.3886(4) 0.4636(7) 0.047(3) Uani 0.456(10) 1 d D U P D 1
H13L H 0.007633 0.384430 0.497008 0.057 Uiso 0.456(10) 1 calc R U P D 1
H13M H -0.034935 0.381954 0.439387 0.057 Uiso 0.456(10) 1 calc R U P D 1
C135 C 0.0525(11) 0.4335(4) 0.4576(7) 0.060(3) Uani 0.456(10) 1 d D U P D 1
H13N H 0.079084 0.436818 0.426369 0.073 Uiso 0.456(10) 1 calc R U P D 1
H13O H 0.104638 0.441481 0.485021 0.073 Uiso 0.456(10) 1 calc R U P D 1
C136 C -0.0373(11) 0.4617(4) 0.4571(5) 0.072(3) Uani 0.456(10) 1 d D U P D 1
H13P H -0.016209 0.490486 0.457549 0.107 Uiso 0.456(10) 1 calc R U P D 1
H13Q H -0.068137 0.456045 0.486223 0.107 Uiso 0.456(10) 1 calc R U P D 1
H13R H -0.084926 0.456423 0.427297 0.107 Uiso 0.456(10) 1 calc R U P D 1
C141 C 0.6617(4) 0.24949(18) 0.48759(18) 0.0500(13) Uani 1 1 d . . . . .
C142 C 0.7231(5) 0.26769(19) 0.52617(19) 0.0586(15) Uani 1 1 d . . . . .
H142 H 0.737425 0.253177 0.556445 0.070 Uiso 1 1 calc R U . . .
C143 C 0.7640(6) 0.3054(2) 0.5228(3) 0.076(2) Uani 1 1 d . . . . .
H143 H 0.805840 0.316629 0.550355 0.091 Uiso 1 1 calc R U . . .
C144 C 0.7453(6) 0.3271(2) 0.4800(3) 0.080(2) Uani 1 1 d . . . . .
H144 H 0.773666 0.353488 0.477352 0.095 Uiso 1 1 calc R U . . .
C145 C 0.6840(7) 0.3098(3) 0.4404(3) 0.093(3) Uani 1 1 d . . . . .
H145 H 0.670504 0.324485 0.410210 0.111 Uiso 1 1 calc R U . . .
C146 C 0.6420(6) 0.2714(3) 0.4445(2) 0.079(2) Uani 1 1 d . . . . .
H146 H 0.599263 0.260188 0.417163 0.094 Uiso 1 1 calc R U . . .
C147 C 0.6173(5) 0.2074(2) 0.4920(3) 0.0718(18) Uani 1 1 d . . . . .
H14D H 0.545501 0.209069 0.483109 0.108 Uiso 1 1 calc R U . . .
H14E H 0.634178 0.197557 0.525961 0.108 Uiso 1 1 calc R U . . .
H14F H 0.643373 0.188212 0.469727 0.108 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 O21 2.165(2) . ?
U1 O41 2.173(2) . ?
U1 O1 2.175(2) . ?
U1 N1 2.222(3) . ?
U1 U2 3.77187(7) . ?
U1 H1 2.31(4) . ?
U2 O101 2.145(2) . ?
U2 O61 2.173(2) . ?
U2 O81 2.181(2) . ?
U2 N1 2.209(3) . ?
U2 H1 2.23(4) . ?
Si1 O1 1.609(2) . ?
Si1 O3 1.629(3) . ?
Si1 O4 1.632(3) . ?
Si1 O2 1.632(3) . ?
Si2 O21 1.605(2) . ?
Si2 O22 1.627(2) . ?
Si2 O23 1.628(2) . ?
Si2 O24 1.629(3) . ?
Si3 O41 1.603(3) . ?
Si3 O43 1.627(3) . ?
Si3 O42 1.631(3) . ?
Si3 O44 1.636(3) . ?
Si4 O61 1.601(2) . ?
Si4 O64 1.631(3) . ?
Si4 O62 1.633(2) . ?
Si4 O63 1.635(3) . ?
Si5 O81 1.596(2) . ?
Si5 O84 1.628(3) . ?
Si5 O82 1.635(3) . ?
Si5 O83 1.640(3) . ?
Si6 O101 1.600(3) . ?
Si6 O103 1.624(3) . ?
Si6 O102 1.627(3) . ?
Si6 O104 1.638(3) . ?
O2 C1 1.436(5) . ?
O3 C5 1.412(5) . ?
O4 C9B 1.444(7) . ?
O4 C9A 1.501(6) . ?
O22 C21 1.443(4) . ?
O23 C25 1.440(4) . ?
O24 C29 1.443(4) . ?
O42 C41 1.442(4) . ?
O43 C45 1.445(4) . ?
O44 C49 1.431(4) . ?
O62 C61 1.441(4) . ?
O63 C65 1.437(4) . ?
O64 C69 1.438(4) . ?
O82 C81 1.449(5) . ?
O83 C85 1.446(4) . ?
O84 C89 1.444(5) . ?
O102 C101 1.428(4) . ?
O103 C105 1.446(5) . ?
O104 C109 1.440(5) . ?
N1 H1N 0.78(7) . ?
C1 C2 1.519(6) . ?
C1 C4 1.524(5) . ?
C1 C3 1.526(6) . ?
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 C6B 1.484(6) . ?
C5 C8A 1.492(6) . ?
C5 C7 1.528(5) . ?
C5 C8B 1.579(6) . ?
C5 C6A 1.582(6) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A C12A 1.525(7) . ?
C9A C10A 1.528(7) . ?
C9A C11A 1.530(7) . ?
C9B C11B 1.514(7) . ?
C9B C10B 1.515(7) . ?
C9B C12B 1.518(7) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C21 C24 1.518(5) . ?
C21 C23 1.520(5) . ?
C21 C22 1.530(5) . ?
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 1.518(6) . ?
C25 C28 1.524(5) . ?
C25 C27 1.532(5) . ?
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 C31 1.520(5) . ?
C29 C30 1.520(5) . ?
C29 C32 1.527(5) . ?
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 1.521(5) . ?
C41 C44 1.523(5) . ?
C41 C43 1.527(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.523(5) . ?
C45 C48 1.524(6) . ?
C45 C47 1.526(5) . ?
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 C52A 1.493(5) . ?
C49 C51A 1.510(5) . ?
C49 C51B 1.527(7) . ?
C49 C50B 1.535(7) . ?
C49 C50A 1.546(5) . ?
C49 C52B 1.560(7) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C61 C62 1.516(5) . ?
C61 C64 1.519(5) . ?
C61 C63 1.520(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.525(6) . ?
C65 C68 1.526(6) . ?
C65 C67 1.527(5) . ?
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 C71 1.517(5) . ?
C69 C72 1.521(5) . ?
C69 C70 1.530(5) . ?
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 1.521(5) . ?
C81 C84 1.523(6) . ?
C81 C83 1.531(6) . ?
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 1.520(6) . ?
C85 C87 1.521(6) . ?
C85 C88 1.525(6) . ?
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 1.513(7) . ?
C89 C92 1.527(6) . ?
C89 C91 1.527(6) . ?
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 1.510(6) . ?
C101 C103 1.524(6) . ?
C101 C104 1.525(6) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 C106 1.504(7) . ?
C105 C107 1.511(6) . ?
C105 C108 1.515(6) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 C112 1.502(7) . ?
C109 C111 1.519(6) . ?
C109 C110 1.535(6) . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C111 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
N2 C6 1.507(8) . ?
N2 C133 1.518(7) . ?
N2 C125 1.520(5) . ?
N2 C121 1.523(5) . ?
N2 C11 1.525(6) . ?
N2 C129 1.535(6) . ?
C6 C8 1.545(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.571(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10Y 0.9800 . ?
C10 HA 0.9800 . ?
C10 HB 0.9800 . ?
C11 C12 1.524(8) . ?
C11 H11P 0.9900 . ?
C11 H11Q 0.9900 . ?
C12 C13 1.530(8) . ?
C12 H12G 0.9900 . ?
C12 H12H 0.9900 . ?
C13 C14 1.520(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C121 C122 1.508(6) . ?
C121 H12I 0.9900 . ?
C121 H12J 0.9900 . ?
C122 C123 1.520(6) . ?
C122 H12K 0.9900 . ?
C122 H12L 0.9900 . ?
C123 C124 1.504(7) . ?
C123 H12M 0.9900 . ?
C123 H12N 0.9900 . ?
C124 H12O 0.9800 . ?
C124 H12P 0.9800 . ?
C124 H12Q 0.9800 . ?
C125 C126 1.508(7) . ?
C125 H12R 0.9900 . ?
C125 H12S 0.9900 . ?
C126 C127 1.515(8) . ?
C126 H12T 0.9900 . ?
C126 H12U 0.9900 . ?
C127 C128 1.523(8) . ?
C127 H12V 0.9900 . ?
C127 H12W 0.9900 . ?
C128 H12X 0.9800 . ?
C128 H12Y 0.9800 . ?
C128 HC 0.9800 . ?
C129 C130 1.520(7) . ?
C129 H12Z 0.9900 . ?
C129 HD 0.9900 . ?
C130 C131 1.541(7) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.508(8) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.523(9) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 C135 1.525(8) . ?
C134 H13L 0.9900 . ?
C134 H13M 0.9900 . ?
C135 C136 1.535(9) . ?
C135 H13N 0.9900 . ?
C135 H13O 0.9900 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C141 C146 1.374(8) . ?
C141 C142 1.380(8) . ?
C141 C147 1.510(9) . ?
C142 C143 1.356(10) . ?
C142 H142 0.9500 . ?
C143 C144 1.361(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.386(12) . ?
C144 H144 0.9500 . ?
C145 C146 1.387(12) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 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
O21 U1 O41 104.95(10) . . ?
O21 U1 O1 106.56(9) . . ?
O41 U1 O1 101.19(10) . . ?
O21 U1 N1 113.10(11) . . ?
O41 U1 N1 91.59(11) . . ?
O1 U1 N1 133.34(11) . . ?
O21 U1 U2 106.65(6) . . ?
O41 U1 U2 122.44(7) . . ?
O1 U1 U2 113.85(7) . . ?
N1 U1 U2 31.54(8) . . ?
O21 U1 H1 93.7(10) . . ?
O41 U1 H1 154.5(10) . . ?
O1 U1 H1 89.7(9) . . ?
N1 U1 H1 64.8(10) . . ?
U2 U1 H1 33.2(10) . . ?
O101 U2 O61 97.82(10) . . ?
O101 U2 O81 99.72(10) . . ?
O61 U2 O81 106.54(9) . . ?
O101 U2 N1 147.82(11) . . ?
O61 U2 N1 98.05(11) . . ?
O81 U2 N1 102.31(12) . . ?
O101 U2 U1 117.44(7) . . ?
O61 U2 U1 121.73(6) . . ?
O81 U2 U1 110.76(6) . . ?
N1 U2 U1 31.75(8) . . ?
O101 U2 H1 83.5(10) . . ?
O61 U2 H1 138.5(10) . . ?
O81 U2 H1 114.1(10) . . ?
N1 U2 H1 66.2(10) . . ?
U1 U2 H1 34.5(10) . . ?
O1 Si1 O3 113.45(14) . . ?
O1 Si1 O4 108.11(14) . . ?
O3 Si1 O4 110.73(16) . . ?
O1 Si1 O2 112.40(15) . . ?
O3 Si1 O2 105.82(14) . . ?
O4 Si1 O2 106.10(15) . . ?
O21 Si2 O22 111.53(13) . . ?
O21 Si2 O23 114.21(13) . . ?
O22 Si2 O23 105.94(13) . . ?
O21 Si2 O24 107.82(13) . . ?
O22 Si2 O24 111.52(13) . . ?
O23 Si2 O24 105.72(13) . . ?
O41 Si3 O43 114.64(14) . . ?
O41 Si3 O42 106.69(14) . . ?
O43 Si3 O42 106.07(14) . . ?
O41 Si3 O44 112.93(15) . . ?
O43 Si3 O44 104.97(14) . . ?
O42 Si3 O44 111.42(14) . . ?
O61 Si4 O64 107.07(13) . . ?
O61 Si4 O62 112.68(13) . . ?
O64 Si4 O62 111.76(14) . . ?
O61 Si4 O63 114.39(14) . . ?
O64 Si4 O63 106.25(13) . . ?
O62 Si4 O63 104.60(13) . . ?
O81 Si5 O84 114.64(14) . . ?
O81 Si5 O82 113.82(14) . . ?
O84 Si5 O82 105.00(14) . . ?
O81 Si5 O83 113.02(14) . . ?
O84 Si5 O83 104.81(14) . . ?
O82 Si5 O83 104.55(14) . . ?
O101 Si6 O103 113.02(15) . . ?
O101 Si6 O102 106.01(15) . . ?
O103 Si6 O102 113.21(15) . . ?
O101 Si6 O104 113.52(14) . . ?
O103 Si6 O104 105.68(15) . . ?
O102 Si6 O104 105.29(15) . . ?
Si1 O1 U1 169.37(16) . . ?
C1 O2 Si1 130.5(2) . . ?
C5 O3 Si1 134.3(2) . . ?
C9B O4 Si1 124.7(3) . . ?
C9A O4 Si1 131.6(3) . . ?
Si2 O21 U1 170.00(16) . . ?
C21 O22 Si2 130.2(2) . . ?
C25 O23 Si2 131.4(2) . . ?
C29 O24 Si2 129.4(2) . . ?
Si3 O41 U1 176.64(16) . . ?
C41 O42 Si3 130.4(2) . . ?
C45 O43 Si3 132.8(2) . . ?
C49 O44 Si3 132.8(2) . . ?
Si4 O61 U2 163.10(16) . . ?
C61 O62 Si4 130.9(2) . . ?
C65 O63 Si4 130.1(2) . . ?
C69 O64 Si4 129.7(2) . . ?
Si5 O81 U2 170.36(15) . . ?
C81 O82 Si5 128.9(2) . . ?
C85 O83 Si5 127.9(2) . . ?
C89 O84 Si5 129.9(3) . . ?
Si6 O101 U2 165.80(17) . . ?
C101 O102 Si6 131.8(3) . . ?
C105 O103 Si6 132.9(3) . . ?
C109 O104 Si6 130.2(3) . . ?
U2 N1 U1 116.71(14) . . ?
U2 N1 H1N 127(5) . . ?
U1 N1 H1N 116(5) . . ?
O2 C1 C2 110.6(3) . . ?
O2 C1 C4 108.9(4) . . ?
C2 C1 C4 111.3(4) . . ?
O2 C1 C3 106.5(4) . . ?
C2 C1 C3 111.0(4) . . ?
C4 C1 C3 108.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6B 118.8(5) . . ?
O3 C5 C8A 121.1(4) . . ?
O3 C5 C7 106.9(3) . . ?
C6B C5 C7 113.1(4) . . ?
C8A C5 C7 113.6(4) . . ?
O3 C5 C8B 101.4(4) . . ?
C6B C5 C8B 109.3(4) . . ?
C7 C5 C8B 106.1(4) . . ?
O3 C5 C6A 100.3(4) . . ?
C8A C5 C6A 108.2(4) . . ?
C7 C5 C6A 104.8(4) . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5 C6B H6BA 109.5 . . ?
C5 C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5 C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8A H8AA 109.5 . . ?
C5 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5 C8B H8BA 109.5 . . ?
C5 C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C5 C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O4 C9A C12A 108.0(5) . . ?
O4 C9A C10A 109.1(8) . . ?
C12A C9A C10A 109.1(5) . . ?
O4 C9A C11A 112.2(5) . . ?
C12A C9A C11A 108.7(5) . . ?
C10A C9A C11A 109.5(5) . . ?
O4 C9B C11B 111.9(6) . . ?
O4 C9B C10B 99.8(5) . . ?
C11B C9B C10B 111.0(5) . . ?
O4 C9B C12B 112.3(8) . . ?
C11B C9B C12B 110.5(5) . . ?
C10B C9B C12B 110.9(6) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O22 C21 C24 105.7(3) . . ?
O22 C21 C23 108.4(3) . . ?
C24 C21 C23 110.2(3) . . ?
O22 C21 C22 111.1(3) . . ?
C24 C21 C22 110.5(3) . . ?
C23 C21 C22 110.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 111.3(3) . . ?
O23 C25 C28 105.7(3) . . ?
C26 C25 C28 110.4(3) . . ?
O23 C25 C27 108.2(3) . . ?
C26 C25 C27 110.6(4) . . ?
C28 C25 C27 110.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C31 108.1(3) . . ?
O24 C29 C30 112.3(3) . . ?
C31 C29 C30 110.8(3) . . ?
O24 C29 C32 105.4(3) . . ?
C31 C29 C32 110.5(3) . . ?
C30 C29 C32 109.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 105.0(3) . . ?
O42 C41 C44 111.4(3) . . ?
C42 C41 C44 110.5(3) . . ?
O42 C41 C43 109.5(3) . . ?
C42 C41 C43 110.3(3) . . ?
C44 C41 C43 110.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 105.5(3) . . ?
O43 C45 C48 109.9(3) . . ?
C46 C45 C48 111.0(3) . . ?
O43 C45 C47 109.8(3) . . ?
C46 C45 C47 109.6(3) . . ?
C48 C45 C47 110.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C52A 111.1(3) . . ?
O44 C49 C51A 106.3(3) . . ?
C52A C49 C51A 114.3(4) . . ?
O44 C49 C51B 110.9(8) . . ?
O44 C49 C50B 109.0(8) . . ?
C51B C49 C50B 109.3(6) . . ?
O44 C49 C50A 105.1(3) . . ?
C52A C49 C50A 110.9(3) . . ?
C51A C49 C50A 108.6(3) . . ?
O44 C49 C52B 113.3(8) . . ?
C51B C49 C52B 107.3(6) . . ?
C50B C49 C52B 106.9(6) . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49 C51B H51D 109.5 . . ?
C49 C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49 C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O62 C61 C62 105.7(3) . . ?
O62 C61 C64 110.7(3) . . ?
C62 C61 C64 111.0(3) . . ?
O62 C61 C63 108.3(3) . . ?
C62 C61 C63 110.2(3) . . ?
C64 C61 C63 110.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 106.2(3) . . ?
O63 C65 C68 110.5(3) . . ?
C66 C65 C68 110.7(4) . . ?
O63 C65 C67 109.9(3) . . ?
C66 C65 C67 109.6(3) . . ?
C68 C65 C67 110.0(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C71 107.8(3) . . ?
O64 C69 C72 105.8(3) . . ?
C71 C69 C72 110.9(3) . . ?
O64 C69 C70 111.7(3) . . ?
C71 C69 C70 110.7(3) . . ?
C72 C69 C70 109.8(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 106.7(3) . . ?
O82 C81 C84 108.8(3) . . ?
C82 C81 C84 110.6(4) . . ?
O82 C81 C83 111.8(3) . . ?
C82 C81 C83 108.5(4) . . ?
C84 C81 C83 110.4(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 106.0(3) . . ?
O83 C85 C87 108.7(3) . . ?
C86 C85 C87 108.7(4) . . ?
O83 C85 C88 111.7(3) . . ?
C86 C85 C88 111.2(4) . . ?
C87 C85 C88 110.3(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 108.8(3) . . ?
O84 C89 C92 105.1(4) . . ?
C90 C89 C92 110.5(4) . . ?
O84 C89 C91 110.2(3) . . ?
C90 C89 C91 111.0(4) . . ?
C92 C89 C91 111.1(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 109.3(3) . . ?
O102 C101 C103 104.6(3) . . ?
C102 C101 C103 110.8(4) . . ?
O102 C101 C104 111.4(3) . . ?
C102 C101 C104 111.0(4) . . ?
C103 C101 C104 109.6(4) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C101 C104 H10M 109.5 . . ?
C101 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C101 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
O103 C105 C106 110.6(4) . . ?
O103 C105 C107 104.9(3) . . ?
C106 C105 C107 112.4(4) . . ?
O103 C105 C108 107.9(4) . . ?
C106 C105 C108 111.5(4) . . ?
C107 C105 C108 109.4(4) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C108 H10V 109.5 . . ?
C105 C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
C105 C108 H10X 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
O104 C109 C112 109.9(4) . . ?
O104 C109 C111 109.8(3) . . ?
C112 C109 C111 113.9(5) . . ?
O104 C109 C110 104.1(3) . . ?
C112 C109 C110 110.0(4) . . ?
C111 C109 C110 108.7(4) . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C109 C111 H11J 109.5 . . ?
C109 C111 H11K 109.5 . . ?
H11J C111 H11K 109.5 . . ?
C109 C111 H11L 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
C109 C112 H11M 109.5 . . ?
C109 C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C109 C112 H11O 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
C6 N2 C125 118.8(11) . . ?
C133 N2 C125 115.5(8) . . ?
C6 N2 C121 114.8(11) . . ?
C133 N2 C121 110.8(9) . . ?
C125 N2 C121 110.8(4) . . ?
C6 N2 C11 96.5(9) . . ?
C125 N2 C11 102.1(6) . . ?
C121 N2 C11 112.1(7) . . ?
C133 N2 C129 102.6(8) . . ?
C125 N2 C129 102.9(4) . . ?
C121 N2 C129 114.0(5) . . ?
N2 C6 C8 110.9(11) . . ?
N2 C6 H6A 109.5 . . ?
C8 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C6 C8 C9 107.0(9) . . ?
C6 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
C6 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C8 109.7(9) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 H10Y 109.5 . . ?
C9 C10 HA 109.5 . . ?
H10Y C10 HA 109.5 . . ?
C9 C10 HB 109.5 . . ?
H10Y C10 HB 109.5 . . ?
HA C10 HB 109.5 . . ?
C12 C11 N2 118.8(9) . . ?
C12 C11 H11P 107.6 . . ?
N2 C11 H11P 107.6 . . ?
C12 C11 H11Q 107.6 . . ?
N2 C11 H11Q 107.6 . . ?
H11P C11 H11Q 107.0 . . ?
C11 C12 C13 110.1(9) . . ?
C11 C12 H12G 109.6 . . ?
C13 C12 H12G 109.6 . . ?
C11 C12 H12H 109.6 . . ?
C13 C12 H12H 109.6 . . ?
H12G C12 H12H 108.2 . . ?
C14 C13 C12 116.8(9) . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C122 C121 N2 116.8(3) . . ?
C122 C121 H12I 108.1 . . ?
N2 C121 H12I 108.1 . . ?
C122 C121 H12J 108.1 . . ?
N2 C121 H12J 108.1 . . ?
H12I C121 H12J 107.3 . . ?
C121 C122 C123 110.3(4) . . ?
C121 C122 H12K 109.6 . . ?
C123 C122 H12K 109.6 . . ?
C121 C122 H12L 109.6 . . ?
C123 C122 H12L 109.6 . . ?
H12K C122 H12L 108.1 . . ?
C124 C123 C122 113.3(4) . . ?
C124 C123 H12M 108.9 . . ?
C122 C123 H12M 108.9 . . ?
C124 C123 H12N 108.9 . . ?
C122 C123 H12N 108.9 . . ?
H12M C123 H12N 107.7 . . ?
C123 C124 H12O 109.5 . . ?
C123 C124 H12P 109.5 . . ?
H12O C124 H12P 109.5 . . ?
C123 C124 H12Q 109.5 . . ?
H12O C124 H12Q 109.5 . . ?
H12P C124 H12Q 109.5 . . ?
C126 C125 N2 117.5(4) . . ?
C126 C125 H12R 107.9 . . ?
N2 C125 H12R 107.9 . . ?
C126 C125 H12S 107.9 . . ?
N2 C125 H12S 107.9 . . ?
H12R C125 H12S 107.2 . . ?
C125 C126 C127 111.0(5) . . ?
C125 C126 H12T 109.4 . . ?
C127 C126 H12T 109.4 . . ?
C125 C126 H12U 109.4 . . ?
C127 C126 H12U 109.4 . . ?
H12T C126 H12U 108.0 . . ?
C126 C127 C128 112.4(5) . . ?
C126 C127 H12V 109.1 . . ?
C128 C127 H12V 109.1 . . ?
C126 C127 H12W 109.1 . . ?
C128 C127 H12W 109.1 . . ?
H12V C127 H12W 107.9 . . ?
C127 C128 H12X 109.5 . . ?
C127 C128 H12Y 109.5 . . ?
H12X C128 H12Y 109.5 . . ?
C127 C128 HC 109.5 . . ?
H12X C128 HC 109.5 . . ?
H12Y C128 HC 109.5 . . ?
C130 C129 N2 118.6(5) . . ?
C130 C129 H12Z 107.7 . . ?
N2 C129 H12Z 107.7 . . ?
C130 C129 HD 107.7 . . ?
N2 C129 HD 107.7 . . ?
H12Z C129 HD 107.1 . . ?
C129 C130 C131 111.4(5) . . ?
C129 C130 H13C 109.3 . . ?
C131 C130 H13C 109.3 . . ?
C129 C130 H13D 109.3 . . ?
C131 C130 H13D 109.3 . . ?
H13C C130 H13D 108.0 . . ?
C132 C131 C130 112.0(6) . . ?
C132 C131 H13E 109.2 . . ?
C130 C131 H13E 109.2 . . ?
C132 C131 H13F 109.2 . . ?
C130 C131 H13F 109.2 . . ?
H13E C131 H13F 107.9 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
N2 C133 C134 112.0(11) . . ?
N2 C133 H13J 109.2 . . ?
C134 C133 H13J 109.2 . . ?
N2 C133 H13K 109.2 . . ?
C134 C133 H13K 109.2 . . ?
H13J C133 H13K 107.9 . . ?
C133 C134 C135 111.1(11) . . ?
C133 C134 H13L 109.4 . . ?
C135 C134 H13L 109.4 . . ?
C133 C134 H13M 109.4 . . ?
C135 C134 H13M 109.4 . . ?
H13L C134 H13M 108.0 . . ?
C134 C135 C136 110.6(12) . . ?
C134 C135 H13N 109.5 . . ?
C136 C135 H13N 109.5 . . ?
C134 C135 H13O 109.5 . . ?
C136 C135 H13O 109.5 . . ?
H13N C135 H13O 108.1 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C146 C141 C142 117.0(6) . . ?
C146 C141 C147 120.8(6) . . ?
C142 C141 C147 122.2(5) . . ?
C143 C142 C141 122.9(6) . . ?
C143 C142 H142 118.5 . . ?
C141 C142 H142 118.5 . . ?
C142 C143 C144 120.2(7) . . ?
C142 C143 H143 119.9 . . ?
C144 C143 H143 119.9 . . ?
C143 C144 C145 118.5(7) . . ?
C143 C144 H144 120.7 . . ?
C145 C144 H144 120.7 . . ?
C144 C145 C146 120.7(6) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C141 C146 C145 120.5(6) . . ?
C141 C146 H146 119.7 . . ?
C145 C146 H146 119.7 . . ?
C141 C147 H14D 109.5 . . ?
C141 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C141 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 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
O3 Si1 O1 U1 -35.2(10) . . . . ?
O4 Si1 O1 U1 -158.4(9) . . . . ?
O2 Si1 O1 U1 84.8(10) . . . . ?
O1 Si1 O2 C1 -82.2(3) . . . . ?
O3 Si1 O2 C1 42.2(3) . . . . ?
O4 Si1 O2 C1 159.9(3) . . . . ?
O1 Si1 O3 C5 -39.6(4) . . . . ?
O4 Si1 O3 C5 82.2(4) . . . . ?
O2 Si1 O3 C5 -163.3(3) . . . . ?
O1 Si1 O4 C9B -160.5(4) . . . . ?
O3 Si1 O4 C9B 74.6(4) . . . . ?
O2 Si1 O4 C9B -39.7(4) . . . . ?
O1 Si1 O4 C9A 160.7(4) . . . . ?
O3 Si1 O4 C9A 35.8(4) . . . . ?
O2 Si1 O4 C9A -78.5(4) . . . . ?
O22 Si2 O21 U1 -52.8(9) . . . . ?
O23 Si2 O21 U1 67.3(9) . . . . ?
O24 Si2 O21 U1 -175.5(8) . . . . ?
O21 Si2 O22 C21 -44.3(3) . . . . ?
O23 Si2 O22 C21 -169.1(3) . . . . ?
O24 Si2 O22 C21 76.3(3) . . . . ?
O21 Si2 O23 C25 -80.6(3) . . . . ?
O22 Si2 O23 C25 42.5(3) . . . . ?
O24 Si2 O23 C25 161.0(3) . . . . ?
O21 Si2 O24 C29 -171.0(3) . . . . ?
O22 Si2 O24 C29 66.3(3) . . . . ?
O23 Si2 O24 C29 -48.4(3) . . . . ?
O41 Si3 O42 C41 168.5(3) . . . . ?
O43 Si3 O42 C41 45.8(3) . . . . ?
O44 Si3 O42 C41 -67.8(3) . . . . ?
O41 Si3 O43 C45 88.6(3) . . . . ?
O42 Si3 O43 C45 -154.0(3) . . . . ?
O44 Si3 O43 C45 -35.9(3) . . . . ?
O41 Si3 O44 C49 40.3(3) . . . . ?
O43 Si3 O44 C49 165.8(3) . . . . ?
O42 Si3 O44 C49 -79.8(3) . . . . ?
O64 Si4 O61 U2 19.5(6) . . . . ?
O62 Si4 O61 U2 142.7(5) . . . . ?
O63 Si4 O61 U2 -98.0(6) . . . . ?
O61 Si4 O62 C61 -40.2(3) . . . . ?
O64 Si4 O62 C61 80.4(3) . . . . ?
O63 Si4 O62 C61 -165.1(3) . . . . ?
O61 Si4 O63 C65 -81.9(3) . . . . ?
O64 Si4 O63 C65 160.2(3) . . . . ?
O62 Si4 O63 C65 41.8(3) . . . . ?
O61 Si4 O64 C69 -168.6(3) . . . . ?
O62 Si4 O64 C69 67.6(3) . . . . ?
O63 Si4 O64 C69 -46.0(3) . . . . ?
O81 Si5 O82 C81 32.2(4) . . . . ?
O84 Si5 O82 C81 158.4(3) . . . . ?
O83 Si5 O82 C81 -91.6(3) . . . . ?
O81 Si5 O83 C85 40.6(3) . . . . ?
O84 Si5 O83 C85 -84.9(3) . . . . ?
O82 Si5 O83 C85 164.9(3) . . . . ?
O81 Si5 O84 C89 35.1(4) . . . . ?
O82 Si5 O84 C89 -90.6(3) . . . . ?
O83 Si5 O84 C89 159.6(3) . . . . ?
O103 Si6 O101 U2 -96.0(7) . . . . ?
O102 Si6 O101 U2 28.5(7) . . . . ?
O104 Si6 O101 U2 143.6(7) . . . . ?
O101 Si6 O102 C101 168.7(3) . . . . ?
O103 Si6 O102 C101 -66.9(4) . . . . ?
O104 Si6 O102 C101 48.1(4) . . . . ?
O101 Si6 O103 C105 41.8(4) . . . . ?
O102 Si6 O103 C105 -78.7(4) . . . . ?
O104 Si6 O103 C105 166.5(3) . . . . ?
O101 Si6 O104 C109 72.8(4) . . . . ?
O103 Si6 O104 C109 -51.6(4) . . . . ?
O102 Si6 O104 C109 -171.7(3) . . . . ?
Si1 O2 C1 C2 43.0(5) . . . . ?
Si1 O2 C1 C4 -79.6(4) . . . . ?
Si1 O2 C1 C3 163.7(3) . . . . ?
Si1 O3 C5 C6B 80.4(6) . . . . ?
Si1 O3 C5 C8A -18.0(6) . . . . ?
Si1 O3 C5 C7 -150.2(3) . . . . ?
Si1 O3 C5 C8B -39.3(5) . . . . ?
Si1 O3 C5 C6A 100.8(4) . . . . ?
Si1 O4 C9A C12A 156.1(4) . . . . ?
Si1 O4 C9A C10A 37.6(7) . . . . ?
Si1 O4 C9A C11A -84.0(6) . . . . ?
Si1 O4 C9B C11B 86.4(5) . . . . ?
Si1 O4 C9B C10B -156.1(4) . . . . ?
Si1 O4 C9B C12B -38.6(7) . . . . ?
Si2 O22 C21 C24 -155.5(3) . . . . ?
Si2 O22 C21 C23 86.3(4) . . . . ?
Si2 O22 C21 C22 -35.6(4) . . . . ?
Si2 O23 C25 C26 38.2(4) . . . . ?
Si2 O23 C25 C28 158.0(3) . . . . ?
Si2 O23 C25 C27 -83.6(4) . . . . ?
Si2 O24 C29 C31 90.2(3) . . . . ?
Si2 O24 C29 C30 -32.3(4) . . . . ?
Si2 O24 C29 C32 -151.6(3) . . . . ?
Si3 O42 C41 C42 161.8(3) . . . . ?
Si3 O42 C41 C44 42.2(4) . . . . ?
Si3 O42 C41 C43 -79.8(4) . . . . ?
Si3 O43 C45 C46 -164.2(3) . . . . ?
Si3 O43 C45 C48 -44.4(4) . . . . ?
Si3 O43 C45 C47 77.8(4) . . . . ?
Si3 O44 C49 C52A 30.5(5) . . . . ?
Si3 O44 C49 C51A -94.3(4) . . . . ?
Si3 O44 C49 C51B -143.4(7) . . . . ?
Si3 O44 C49 C50B 96.2(7) . . . . ?
Si3 O44 C49 C50A 150.6(3) . . . . ?
Si3 O44 C49 C52B -22.7(8) . . . . ?
Si4 O62 C61 C62 -159.9(3) . . . . ?
Si4 O62 C61 C64 -39.6(4) . . . . ?
Si4 O62 C61 C63 82.1(4) . . . . ?
Si4 O63 C65 C66 161.7(3) . . . . ?
Si4 O63 C65 C68 41.6(4) . . . . ?
Si4 O63 C65 C67 -79.9(4) . . . . ?
Si4 O64 C69 C71 88.3(4) . . . . ?
Si4 O64 C69 C72 -153.0(3) . . . . ?
Si4 O64 C69 C70 -33.6(5) . . . . ?
Si5 O82 C81 C82 157.2(3) . . . . ?
Si5 O82 C81 C84 -83.5(4) . . . . ?
Si5 O82 C81 C83 38.8(5) . . . . ?
Si5 O83 C85 C86 158.1(3) . . . . ?
Si5 O83 C85 C87 -85.2(4) . . . . ?
Si5 O83 C85 C88 36.8(5) . . . . ?
Si5 O84 C89 C90 -81.1(4) . . . . ?
Si5 O84 C89 C92 160.6(3) . . . . ?
Si5 O84 C89 C91 40.8(5) . . . . ?
Si6 O102 C101 C102 -85.8(5) . . . . ?
Si6 O102 C101 C103 155.6(3) . . . . ?
Si6 O102 C101 C104 37.3(5) . . . . ?
Si6 O103 C105 C106 47.1(5) . . . . ?
Si6 O103 C105 C107 168.5(3) . . . . ?
Si6 O103 C105 C108 -75.0(5) . . . . ?
Si6 O104 C109 C112 77.2(5) . . . . ?
Si6 O104 C109 C111 -48.9(5) . . . . ?
Si6 O104 C109 C110 -165.1(3) . . . . ?
C125 N2 C6 C8 -70(2) . . . . ?
C121 N2 C6 C8 64(2) . . . . ?
C11 N2 C6 C8 -177.6(19) . . . . ?
N2 C6 C8 C9 166.4(18) . . . . ?
C6 C8 C9 C10 169(2) . . . . ?
C6 N2 C11 C12 -173.4(14) . . . . ?
C125 N2 C11 C12 65.2(10) . . . . ?
C121 N2 C11 C12 -53.3(10) . . . . ?
N2 C11 C12 C13 172.2(11) . . . . ?
C11 C12 C13 C14 -66.7(15) . . . . ?
C6 N2 C121 C122 59.1(9) . . . . ?
C133 N2 C121 C122 -33.6(8) . . . . ?
C125 N2 C121 C122 -163.0(4) . . . . ?
C11 N2 C121 C122 -49.7(7) . . . . ?
C129 N2 C121 C122 81.6(5) . . . . ?
N2 C121 C122 C123 -173.9(4) . . . . ?
C121 C122 C123 C124 -174.1(4) . . . . ?
C6 N2 C125 C126 86.2(10) . . . . ?
C133 N2 C125 C126 -176.7(10) . . . . ?
C121 N2 C125 C126 -49.8(6) . . . . ?
C11 N2 C125 C126 -169.3(8) . . . . ?
C129 N2 C125 C126 72.4(6) . . . . ?
N2 C125 C126 C127 -178.0(5) . . . . ?
C125 C126 C127 C128 -174.5(5) . . . . ?
C133 N2 C129 C130 66.0(11) . . . . ?
C125 N2 C129 C130 -173.8(7) . . . . ?
C121 N2 C129 C130 -53.8(8) . . . . ?
N2 C129 C130 C131 -169.6(6) . . . . ?
C129 C130 C131 C132 -65.1(9) . . . . ?
C125 N2 C133 C134 62.5(14) . . . . ?
C121 N2 C133 C134 -64.4(13) . . . . ?
C129 N2 C133 C134 173.5(11) . . . . ?
N2 C133 C134 C135 -177.6(15) . . . . ?
C133 C134 C135 C136 171.0(13) . . . . ?
C146 C141 C142 C143 -0.5(9) . . . . ?
C147 C141 C142 C143 179.7(6) . . . . ?
C141 C142 C143 C144 0.0(11) . . . . ?
C142 C143 C144 C145 0.0(11) . . . . ?
C143 C144 C145 C146 0.5(12) . . . . ?
C142 C141 C146 C145 0.9(10) . . . . ?
C147 C141 C146 C145 -179.2(7) . . . . ?
C144 C145 C146 C141 -1.0(13) . . . . ?

_refine_diff_density_max         1.877
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_ctp293
_database_code_depnum_ccdc_archive 'CCDC 1913261'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H117 N6 O4 Si11 U2, C12 H30 Na O6'
_chemical_formula_sum            'C54 H147 N6 Na O10 Si11 U2'
_chemical_formula_weight         1848.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H147 N6 Na O10 Si11 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'
Na Na 0.1353 0.1239 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1641(4)
_cell_length_b                   15.3150(4)
_cell_length_c                   19.3228(6)
_cell_angle_alpha                88.488(2)
_cell_angle_beta                 87.105(2)
_cell_angle_gamma                82.328(2)
_cell_volume                     4440.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14972
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      3.6280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.018
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1884
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0667
0 1 0 0.0352
1 -1 -1 0.0747
-1 -2 -1 0.0685
0 0 -1 0.0682
0 0 1 0.0213
-2 -2 1 0.0764
-1 -1 -2 0.0742
2 -1 0 0.0706
1 1 -2 0.0624
-1 0 -2 0.0612
-2 0 1 0.1096
2 1 1 0.0491
1 -2 0 0.0617

_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.09
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 -0.0000 0.0302 -0.0845 0.0474
0.0000 1.0000 0.0000 -0.0302 0.0845 -0.0474
1.0000 -1.0000 -1.0000 0.0398 -0.0281 0.1675
-1.0000 -2.0000 -1.0000 0.1714 -0.1425 0.0390
-0.0000 0.0000 -1.0000 0.0602 0.0415 0.0320
0.0000 -0.0000 1.0000 -0.0602 -0.0415 -0.0320
-2.0000 -2.0000 1.0000 0.1016 -0.2404 -0.1131
-1.0000 -1.0000 -2.0000 0.2014 -0.0165 0.0236
2.0000 -1.0000 -0.0000 -0.0711 -0.0546 0.2234
1.0000 1.0000 -2.0000 0.0396 0.1824 0.1046
-1.0000 0.0000 -2.0000 0.1711 0.0680 -0.0239
-2.0000 -0.0000 1.0000 0.0411 -0.0714 -0.2080
2.0000 1.0000 1.0000 -0.1918 0.0730 0.0965
1.0000 -2.0000 -0.0000 0.0098 -0.1540 0.1829

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32284
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.524
_diffrn_reflns_theta_min         3.644
_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 0.988
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -17.00   1.00    5.00    --  -43.01 -57.00  60.00   91
  2  ω   -124.00 -80.00   1.00    5.00    --  -43.01 -99.00-180.00   44
  3  ω    -90.00 -30.00   1.00    5.00    --  -43.01 125.00 -90.00   60
  4  ω    -67.00  29.00   1.00    5.00    --  -43.01  57.00-150.00   96
  5  ω   -124.00 -97.00   1.00    5.00    --  -43.01 -99.00-150.00   27
  6  ω   -123.00 -95.00   1.00    5.00    --  -43.01 -99.00 120.00   28
  7  ω     27.00  52.00   1.00    5.00    --   43.01-125.00  30.00   25
  8  ω    105.00 178.00   1.00   20.00    --  105.68  77.00 -30.00   73
  9  ω     90.00 120.00   1.00   20.00    --  105.68 -45.00-180.00   30
 10  ω     45.00  76.00   1.00   20.00    --  105.68 -45.00-180.00   31
 11  ω     34.00 130.00   1.00   20.00    --  105.68 -45.00 -90.00   96
 12  ω     34.00  63.00   1.00   20.00    --  105.68 -61.00  30.00   29
 13  ω     80.00 118.00   1.00   20.00    --  105.68-125.00-150.00   38
 14  ω     59.00  86.00   1.00   20.00    --  105.68 -94.00 120.00   27
 15  ω     45.00 132.00   1.00   20.00    --  105.68 -45.00  30.00   87
 16  ω     72.00 109.00   1.00   20.00    --  105.68 -94.00 -60.00   37
 17  ω     32.00 101.00   1.00   20.00    --  105.68 -94.00 -90.00   69
 18  ω     59.00 107.00   1.00   20.00    --  105.68 -94.00  30.00   48
 19  ω     33.00 108.00   1.00   20.00    --  105.68 -94.00-180.00   75
 20  ω     19.00 172.00   1.00   20.00    --  105.68   0.00 150.00  153
;
_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      -0.0506558000
_diffrn_orient_matrix_UB_12      -0.0302436000
_diffrn_orient_matrix_UB_13      -0.0602415000
_diffrn_orient_matrix_UB_21      0.0149568000
_diffrn_orient_matrix_UB_22      0.0844995000
_diffrn_orient_matrix_UB_23      -0.0414619000
_diffrn_orient_matrix_UB_31      0.0879905000
_diffrn_orient_matrix_UB_32      -0.0474499000
_diffrn_orient_matrix_UB_33      -0.0320486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14852
_reflns_number_total             17171
_reflns_odcompleteness_completeness 98.86
_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.
 
 _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 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         17171
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.047
_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)+(0.0511P)²+10.3375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Na1-O10A \\sim Na1-O10B \\sim Na1-O9A \\sim Na1-O9B
 with sigma of 0.02
 C80A-C81A \\sim C80B-C81B
 with sigma of 0.02
 O9A-C79A \\sim O9B-C79B \\sim O10A-C82A \\sim O10B-C82B
 with sigma of 0.02
 O9A-C80A \\sim O9B-C80B \\sim O10A-C81A \\sim O10B-C81B
 with sigma of 0.02
 O7A-C75A \\sim O7B-C75B \\sim O8B-C78B
 with sigma of 0.02
 Na1-O7A \\sim Na1-O7B \\sim Na1-O8A \\sim Na1-O8B
 with sigma of 0.02
 C76A-C77A \\sim C77B-C76B
 with sigma of 0.02
 O7A-C76A \\sim O7B-C76B \\sim O8A-C77A \\sim O8B-C77B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7A \\sim O7B \\sim O8A \\sim O8B \\sim O9A \\sim O9B \\sim O10A \\sim O10B
\\sim C75A \\sim C75B \\sim C76A \\sim C76B \\sim C77A \\sim C77B \\sim C78A
\\sim C78B \\sim C79A \\sim C79B \\sim C80A \\sim C80B \\sim C81A \\sim C81B
\\sim C82A \\sim C82B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(O9B)=Sof(O10B)=Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80B)=
 Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81C)=Sof(H81D)=Sof(C82B)=Sof(H82D)=
 Sof(H82E)=Sof(H82F)=1-FVAR(1)
 Sof(O9A)=Sof(O10A)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80A)=
 Sof(H80A)=Sof(H80B)=Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(C82A)=Sof(H82A)=
 Sof(H82B)=Sof(H82C)=FVAR(1)
 Sof(O7B)=Sof(O8B)=Sof(C75B)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C76B)=Sof(H76C)=
 Sof(H76D)=Sof(C77B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=1-FVAR(2)
 Sof(O7A)=Sof(O8A)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76A)=Sof(H76A)=
 Sof(H76B)=Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C73(H73A,H73B), C76A(H76A,H76B), C76B(H76C,H76D), C77A(H77A,
 H77B), C77B(H77C,H77D), C80A(H80A,H80B), C80B(H80C,H80D), C81A(H81A,H81B),
 C81B(H81C,H81D)
5.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(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C),
 C75A(H75A,H75B,H75C), C75B(H75D,H75E,H75F), C78A(H78A,H78B,H78C), C78B(H78D,
 H78E,H78F), C79A(H79A,H79B,H79C), C79B(H79D,H79E,H79F), C82A(H82A,H82B,H82C),
 C82B(H82D,H82E,H82F)
;
_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 0.17913(2) 0.37058(2) 0.23417(2) 0.02597(6) Uani 1 1 d . . . . .
U2 U 0.30433(2) 0.59031(2) 0.24858(2) 0.02719(6) Uani 1 1 d . . . . .
Si1 Si 0.24020(10) 0.24334(10) 0.39984(8) 0.0282(3) Uani 1 1 d . . . . .
Si2 Si 0.24412(12) 0.17755(11) 0.15147(9) 0.0361(3) Uani 1 1 d . . . . .
Si3 Si 0.32116(11) 0.32183(11) 0.07502(9) 0.0347(3) Uani 1 1 d . . . . .
Si4 Si -0.02610(11) 0.38129(12) 0.13754(9) 0.0371(4) Uani 1 1 d . . . . .
Si5 Si -0.03936(11) 0.43958(11) 0.28308(9) 0.0347(3) Uani 1 1 d . . . . .
Si6 Si 0.19432(11) 0.68995(12) 0.09582(9) 0.0358(3) Uani 1 1 d . . . . .
Si7 Si 0.31056(12) 0.79443(11) 0.16717(10) 0.0385(4) Uani 1 1 d . . . . .
Si8 Si 0.16821(11) 0.69345(11) 0.37654(9) 0.0351(3) Uani 1 1 d . . . . .
Si9 Si 0.35534(12) 0.71207(11) 0.40155(9) 0.0389(4) Uani 1 1 d . . . . .
Si10 Si 0.53224(11) 0.53045(11) 0.17474(10) 0.0371(4) Uani 1 1 d . . . . .
Si11 Si 0.46488(11) 0.43185(11) 0.29640(9) 0.0345(3) Uani 1 1 d . . . . .
O1 O 0.2078(3) 0.2901(3) 0.3288(2) 0.0305(8) Uani 1 1 d . . . . .
O2 O 0.1691(3) 0.1844(3) 0.4377(2) 0.0384(9) Uani 1 1 d . . . . .
O3 O 0.3348(3) 0.1828(3) 0.3794(2) 0.0344(9) Uani 1 1 d . . . . .
O4 O 0.2584(3) 0.3116(3) 0.4589(2) 0.0364(9) Uani 1 1 d . . . . .
N1 N 0.2294(3) 0.4875(3) 0.2442(2) 0.0298(10) Uani 1 1 d . . . . .
N2 N 0.2527(3) 0.2880(3) 0.1426(3) 0.0328(10) Uani 1 1 d . . . . .
N3 N 0.0259(3) 0.3971(3) 0.2129(3) 0.0323(10) Uani 1 1 d . . . . .
N4 N 0.2668(3) 0.6963(3) 0.1612(2) 0.0308(10) Uani 1 1 d . . . . .
N5 N 0.2792(3) 0.6753(3) 0.3489(3) 0.0313(10) Uani 1 1 d . . . . .
N6 N 0.4482(3) 0.5179(3) 0.2360(3) 0.0318(10) Uani 1 1 d . . . . .
C1 C 0.1205(4) 0.1172(4) 0.4157(4) 0.0423(15) Uani 1 1 d . . . . .
C2 C 0.0321(5) 0.1634(6) 0.3887(5) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.044385 0.200344 0.348077 0.087 Uiso 1 1 calc GR . . . .
H2B H 0.000335 0.200298 0.425103 0.087 Uiso 1 1 calc GR . . . .
H2C H -0.004662 0.119031 0.375704 0.087 Uiso 1 1 calc GR . . . .
C3 C 0.1733(5) 0.0603(5) 0.3606(4) 0.0455(15) Uani 1 1 d . . . . .
H3A H 0.188538 0.097541 0.320934 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.137417 0.016343 0.345457 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.228115 0.030377 0.379951 0.068 Uiso 1 1 calc GR . . . .
C4 C 0.1032(6) 0.0615(6) 0.4793(5) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.160056 0.035811 0.497868 0.090 Uiso 1 1 calc GR . . . .
H4B H 0.069671 0.014191 0.466887 0.090 Uiso 1 1 calc GR . . . .
H4C H 0.068563 0.098327 0.514468 0.090 Uiso 1 1 calc GR . . . .
C5 C 0.4043(4) 0.1367(4) 0.4195(3) 0.0391(14) Uani 1 1 d . . . . .
C6 C 0.4624(5) 0.0783(6) 0.3681(4) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.426668 0.037473 0.347981 0.084 Uiso 1 1 calc GR . . . .
H6B H 0.511806 0.044746 0.392115 0.084 Uiso 1 1 calc GR . . . .
H6C H 0.486060 0.114991 0.331236 0.084 Uiso 1 1 calc GR . . . .
C7 C 0.3675(5) 0.0798(5) 0.4771(4) 0.0470(16) Uani 1 1 d . . . . .
H7A H 0.326121 0.117116 0.507948 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.416698 0.050197 0.503562 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.336036 0.035608 0.456712 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.4570(5) 0.2033(5) 0.4494(4) 0.0531(18) Uani 1 1 d . . . . .
H8A H 0.505779 0.172161 0.475552 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.417678 0.242454 0.480339 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.481517 0.238107 0.411646 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.2189(4) 0.3389(4) 0.5255(3) 0.0358(13) Uani 1 1 d . . . . .
C10 C 0.2337(6) 0.2620(5) 0.5772(4) 0.0513(17) Uani 1 1 d . . . . .
H10A H 0.204620 0.212983 0.561828 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.208319 0.280707 0.622958 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.297756 0.242845 0.580175 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.2700(5) 0.4122(5) 0.5471(4) 0.0467(16) Uani 1 1 d . . . . .
H11A H 0.333398 0.389663 0.548959 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.247142 0.433037 0.592980 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.262119 0.461193 0.513347 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.1216(5) 0.3704(5) 0.5211(4) 0.0440(15) Uani 1 1 d . . . . .
H12A H 0.113077 0.417989 0.486254 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.097310 0.392247 0.566309 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.090764 0.321482 0.507938 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.3351(5) 0.1164(5) 0.2028(4) 0.0451(15) Uani 1 1 d . . . . .
H21A H 0.393101 0.124295 0.180470 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.328652 0.053530 0.204855 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.331305 0.139286 0.249871 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.2412(8) 0.1167(5) 0.0682(4) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.191944 0.145053 0.041168 0.100 Uiso 1 1 calc GR . . . .
H22B H 0.232407 0.055408 0.078925 0.100 Uiso 1 1 calc GR . . . .
H22C H 0.297564 0.117875 0.041382 0.100 Uiso 1 1 calc GR . . . .
C23 C 0.1341(5) 0.1654(5) 0.1962(4) 0.0505(18) Uani 1 1 d . . . . .
H23A H 0.129219 0.195522 0.240641 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.129451 0.102715 0.204417 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.086070 0.191546 0.167086 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.4335(4) 0.2521(5) 0.0683(4) 0.0447(15) Uani 1 1 d . . . . .
H24A H 0.461227 0.250108 0.113142 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.471627 0.277681 0.032980 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.426027 0.192168 0.055289 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.3421(5) 0.4380(5) 0.0869(4) 0.0444(15) Uani 1 1 d . . . . .
H25A H 0.285168 0.476591 0.090307 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.378219 0.456706 0.047081 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.373983 0.441433 0.129368 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.2757(5) 0.3187(6) -0.0144(4) 0.0509(18) Uani 1 1 d . . . . .
H26A H 0.219238 0.358023 -0.016201 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.265644 0.258397 -0.024067 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.318625 0.338075 -0.049176 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.0562(5) 0.3598(6) 0.0620(4) 0.0491(17) Uani 1 1 d . . . . .
H31A H 0.084414 0.412794 0.051214 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.025291 0.344417 0.021637 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.101891 0.310910 0.073818 0.074 Uiso 1 1 calc GR . . . .
C32 C -0.0914(6) 0.2843(5) 0.1459(5) 0.057(2) Uani 1 1 d . . . . .
H32A H -0.061367 0.239249 0.176774 0.086 Uiso 1 1 calc GR . . . .
H32B H -0.095166 0.259371 0.100135 0.086 Uiso 1 1 calc GR . . . .
H32C H -0.151591 0.303964 0.165226 0.086 Uiso 1 1 calc GR . . . .
C33 C -0.1071(5) 0.4784(5) 0.1094(4) 0.0489(17) Uani 1 1 d . . . . .
H33A H -0.077590 0.531608 0.107255 0.073 Uiso 1 1 calc GR . . . .
H33B H -0.158254 0.486464 0.142766 0.073 Uiso 1 1 calc GR . . . .
H33C H -0.127688 0.467595 0.063485 0.073 Uiso 1 1 calc GR . . . .
C34 C -0.1311(5) 0.3745(6) 0.3106(5) 0.0568(19) Uani 1 1 d . . . . .
H34A H -0.106704 0.312461 0.317021 0.085 Uiso 1 1 calc GR . . . .
H34B H -0.175306 0.379754 0.274921 0.085 Uiso 1 1 calc GR . . . .
H34C H -0.159588 0.397186 0.354380 0.085 Uiso 1 1 calc GR . . . .
C35 C -0.0924(5) 0.5566(5) 0.2693(4) 0.0462(16) Uani 1 1 d . . . . .
H35A H -0.050071 0.590005 0.243676 0.069 Uiso 1 1 calc GR . . . .
H35B H -0.108834 0.583722 0.314346 0.069 Uiso 1 1 calc GR . . . .
H35C H -0.145859 0.557165 0.242797 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.0329(5) 0.4402(5) 0.3584(3) 0.0441(15) Uani 1 1 d . . . . .
H36A H 0.056672 0.379487 0.371026 0.066 Uiso 1 1 calc GR . . . .
H36B H -0.002344 0.467639 0.397924 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.082256 0.473693 0.345912 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.1187(5) 0.6037(5) 0.1131(4) 0.0461(16) Uani 1 1 d . . . . .
H41A H 0.083286 0.599237 0.072605 0.069 Uiso 1 1 calc GR . . . .
H41B H 0.078769 0.620055 0.153529 0.069 Uiso 1 1 calc GR . . . .
H41C H 0.154378 0.546779 0.122268 0.069 Uiso 1 1 calc GR . . . .
C42 C 0.2552(5) 0.6674(6) 0.0101(4) 0.0500(17) Uani 1 1 d . . . . .
H42A H 0.298772 0.614390 0.014216 0.075 Uiso 1 1 calc GR . . . .
H42B H 0.286076 0.717682 -0.004121 0.075 Uiso 1 1 calc GR . . . .
H42C H 0.212597 0.658270 -0.024644 0.075 Uiso 1 1 calc GR . . . .
C43 C 0.1146(5) 0.7942(5) 0.0851(4) 0.0530(18) Uani 1 1 d . . . . .
H43A H 0.080410 0.807223 0.128868 0.079 Uiso 1 1 calc GR . . . .
H43B H 0.073755 0.786604 0.048677 0.079 Uiso 1 1 calc GR . . . .
H43C H 0.148139 0.843108 0.072205 0.079 Uiso 1 1 calc GR . . . .
C44 C 0.3437(5) 0.8463(5) 0.0822(4) 0.0517(18) Uani 1 1 d . . . . .
H44A H 0.389471 0.805799 0.057668 0.078 Uiso 1 1 calc GR . . . .
H44B H 0.367328 0.901351 0.090817 0.078 Uiso 1 1 calc GR . . . .
H44C H 0.291451 0.858911 0.053938 0.078 Uiso 1 1 calc GR . . . .
C45 C 0.2321(6) 0.8804(5) 0.2156(4) 0.0520(18) Uani 1 1 d . . . . .
H45A H 0.180397 0.899529 0.187892 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.262967 0.931091 0.224174 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.212211 0.855266 0.259939 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.4169(5) 0.7762(5) 0.2141(4) 0.0503(17) Uani 1 1 d . . . . .
H46A H 0.412330 0.731608 0.250944 0.076 Uiso 1 1 calc GR . . . .
H46B H 0.427588 0.831575 0.234393 0.076 Uiso 1 1 calc GR . . . .
H46C H 0.466507 0.755821 0.181415 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.0975(5) 0.6840(5) 0.3005(4) 0.0434(15) Uani 1 1 d . . . . .
H51A H 0.106657 0.730644 0.266264 0.065 Uiso 1 1 calc GR . . . .
H51B H 0.034575 0.690044 0.316355 0.065 Uiso 1 1 calc GR . . . .
H51C H 0.114358 0.626342 0.279348 0.065 Uiso 1 1 calc GR . . . .
C52 C 0.1389(5) 0.6109(5) 0.4441(4) 0.0467(16) Uani 1 1 d . . . . .
H52A H 0.166209 0.551829 0.430523 0.070 Uiso 1 1 calc GR . . . .
H52B H 0.074025 0.612575 0.448501 0.070 Uiso 1 1 calc GR . . . .
H52C H 0.161097 0.625083 0.488659 0.070 Uiso 1 1 calc GR . . . .
C53 C 0.1298(6) 0.8051(5) 0.4131(4) 0.0538(18) Uani 1 1 d . . . . .
H53A H 0.066183 0.809827 0.426424 0.081 Uiso 1 1 calc GR . . . .
H53B H 0.139878 0.850583 0.378081 0.081 Uiso 1 1 calc GR . . . .
H53C H 0.163420 0.813145 0.453983 0.081 Uiso 1 1 calc GR . . . .
C54 C 0.3525(6) 0.8355(5) 0.3969(4) 0.0510(17) Uani 1 1 d . . . . .
H54A H 0.303294 0.862975 0.427133 0.076 Uiso 1 1 calc GR . . . .
H54B H 0.343804 0.856409 0.349062 0.076 Uiso 1 1 calc GR . . . .
H54C H 0.408923 0.851175 0.412113 0.076 Uiso 1 1 calc GR . . . .
C55 C 0.3358(6) 0.6840(6) 0.4956(4) 0.059(2) Uani 1 1 d . . . . .
H55A H 0.276760 0.712008 0.511700 0.089 Uiso 1 1 calc GR . . . .
H55B H 0.381413 0.705378 0.522450 0.089 Uiso 1 1 calc GR . . . .
H55C H 0.339174 0.619939 0.501673 0.089 Uiso 1 1 calc GR . . . .
C56 C 0.4729(5) 0.6635(5) 0.3784(4) 0.0509(17) Uani 1 1 d . . . . .
H56A H 0.489946 0.612426 0.408789 0.076 Uiso 1 1 calc GR . . . .
H56B H 0.512853 0.707764 0.384161 0.076 Uiso 1 1 calc GR . . . .
H56C H 0.477345 0.644809 0.330059 0.076 Uiso 1 1 calc GR . . . .
C61 C 0.4886(5) 0.5976(5) 0.0977(4) 0.0442(15) Uani 1 1 d . . . . .
H61A H 0.492154 0.559844 0.057265 0.066 Uiso 1 1 calc GR . . . .
H61B H 0.524591 0.645545 0.088029 0.066 Uiso 1 1 calc GR . . . .
H61C H 0.426488 0.622416 0.107836 0.066 Uiso 1 1 calc GR . . . .
C62 C 0.6222(4) 0.5868(5) 0.2096(5) 0.0521(18) Uani 1 1 d . . . . .
H62A H 0.596584 0.644928 0.226649 0.078 Uiso 1 1 calc GR . . . .
H62B H 0.667623 0.593832 0.172778 0.078 Uiso 1 1 calc GR . . . .
H62C H 0.649401 0.551282 0.247815 0.078 Uiso 1 1 calc GR . . . .
C63 C 0.5905(5) 0.4246(5) 0.1380(4) 0.0552(19) Uani 1 1 d . . . . .
H63A H 0.641167 0.436919 0.107526 0.083 Uiso 1 1 calc GR . . . .
H63B H 0.548877 0.396685 0.111498 0.083 Uiso 1 1 calc GR . . . .
H63C H 0.611949 0.384812 0.175956 0.083 Uiso 1 1 calc GR . . . .
C64 C 0.5779(5) 0.4177(5) 0.3335(4) 0.0512(18) Uani 1 1 d . . . . .
H64A H 0.623553 0.402716 0.296465 0.077 Uiso 1 1 calc GR . . . .
H64B H 0.581465 0.370186 0.368682 0.077 Uiso 1 1 calc GR . . . .
H64C H 0.587811 0.472693 0.354828 0.077 Uiso 1 1 calc GR . . . .
C65 C 0.4489(5) 0.3232(4) 0.2593(4) 0.0416(14) Uani 1 1 d . . . . .
H65A H 0.438082 0.281454 0.297133 0.062 Uiso 1 1 calc GR . . . .
H65B H 0.502474 0.299984 0.231739 0.062 Uiso 1 1 calc GR . . . .
H65C H 0.397653 0.331459 0.229734 0.062 Uiso 1 1 calc GR . . . .
C66 C 0.3822(4) 0.4525(4) 0.3722(3) 0.0383(13) Uani 1 1 d . . . . .
H66A H 0.387466 0.509721 0.392080 0.057 Uiso 1 1 calc GR . . . .
H66B H 0.394400 0.405901 0.407455 0.057 Uiso 1 1 calc GR . . . .
H66C H 0.321729 0.452765 0.356474 0.057 Uiso 1 1 calc GR . . . .
Na1 Na 0.77358(18) 0.96661(18) 0.19920(16) 0.0467(6) Uani 1 1 d D . . . .
O5 O 0.6962(4) 0.8781(4) 0.2736(3) 0.0542(13) Uani 1 1 d . . . . .
O6 O 0.7973(3) 0.8194(4) 0.1564(3) 0.0509(12) Uani 1 1 d . . . . .
O7A O 0.8992(8) 0.9702(11) 0.2638(8) 0.058(3) Uani 0.537(18) 1 d D U P A 1
O7B O 0.9085(9) 0.9382(12) 0.2537(9) 0.057(3) Uani 0.463(18) 1 d D U P A 2
O8A O 0.8788(8) 1.0360(10) 0.1326(7) 0.055(2) Uani 0.537(18) 1 d D U P A 1
O8B O 0.8959(9) 0.9935(12) 0.1264(7) 0.055(3) Uani 0.463(18) 1 d D U P A 2
O9A O 0.7168(10) 1.0998(7) 0.2608(9) 0.081(3) Uani 0.565(12) 1 d D U P A 1
O9B O 0.6951(13) 1.1069(10) 0.2293(11) 0.083(3) Uani 0.435(12) 1 d D U P A 2
O10A O 0.6617(9) 1.0460(9) 0.1355(8) 0.079(3) Uani 0.565(12) 1 d D U P A 1
O10B O 0.6587(11) 1.0045(13) 0.1213(10) 0.078(4) Uani 0.435(12) 1 d D U P A 2
C71 C 0.6166(6) 0.9169(7) 0.3095(6) 0.072(3) Uani 1 1 d . . . . .
H71A H 0.595297 0.873747 0.342359 0.109 Uiso 1 1 calc GR . . . .
H71B H 0.570928 0.935397 0.276038 0.109 Uiso 1 1 calc GR . . . .
H71C H 0.629011 0.968340 0.334618 0.109 Uiso 1 1 calc GR . . . .
C72 C 0.6851(5) 0.7972(5) 0.2431(5) 0.0546(19) Uani 1 1 d . . . . .
H72A H 0.639159 0.807124 0.208108 0.065 Uiso 1 1 calc R . . . .
H72B H 0.665990 0.755439 0.279002 0.065 Uiso 1 1 calc R . . . .
C73 C 0.7732(5) 0.7604(5) 0.2095(5) 0.0523(18) Uani 1 1 d . . . . .
H73A H 0.819246 0.752224 0.244448 0.063 Uiso 1 1 calc R . . . .
H73B H 0.768723 0.702304 0.189620 0.063 Uiso 1 1 calc R . . . .
C74 C 0.8796(5) 0.7854(7) 0.1227(5) 0.067(2) Uani 1 1 d . . . . .
H74A H 0.873343 0.729759 0.100733 0.100 Uiso 1 1 calc GR . . . .
H74B H 0.925756 0.775041 0.156822 0.100 Uiso 1 1 calc GR . . . .
H74C H 0.896542 0.827896 0.087339 0.100 Uiso 1 1 calc GR . . . .
C75A C 0.8988(17) 0.9349(18) 0.3311(10) 0.069(5) Uani 0.537(18) 1 d D U P A 1
H75A H 0.908839 0.870447 0.329365 0.104 Uiso 0.537(18) 1 calc GR . P A 1
H75B H 0.841093 0.953818 0.354908 0.104 Uiso 0.537(18) 1 calc GR . P A 1
H75C H 0.946251 0.955703 0.356300 0.104 Uiso 0.537(18) 1 calc GR . P A 1
C75B C 0.9259(19) 0.9113(17) 0.3219(11) 0.062(5) Uani 0.463(18) 1 d D U P A 2
H75D H 0.884345 0.870600 0.338294 0.093 Uiso 0.463(18) 1 calc GR . P A 2
H75E H 0.918556 0.962885 0.351586 0.093 Uiso 0.463(18) 1 calc GR . P A 2
H75F H 0.987157 0.881478 0.323618 0.093 Uiso 0.463(18) 1 calc GR . P A 2
C76A C 0.9679(11) 1.0038(14) 0.2255(9) 0.057(3) Uani 0.537(18) 1 d D U P A 1
H76A H 1.023549 0.964493 0.234876 0.069 Uiso 0.537(18) 1 calc R . P A 1
H76B H 0.973788 1.061685 0.245064 0.069 Uiso 0.537(18) 1 calc R . P A 1
C76B C 0.9810(13) 0.9661(16) 0.2268(11) 0.059(3) Uani 0.463(18) 1 d D U P A 2
H76C H 1.028071 0.915073 0.220817 0.071 Uiso 0.463(18) 1 calc R . P A 2
H76D H 1.002016 1.006552 0.259568 0.071 Uiso 0.463(18) 1 calc R . P A 2
C77A C 0.9656(13) 1.016(3) 0.1512(11) 0.057(2) Uani 0.537(18) 1 d D U P A 1
H77A H 0.999696 1.064775 0.136160 0.069 Uiso 0.537(18) 1 calc R . P A 1
H77B H 0.993607 0.961821 0.127997 0.069 Uiso 0.537(18) 1 calc R . P A 1
C77B C 0.9686(17) 1.011(3) 0.1612(13) 0.057(3) Uani 0.463(18) 1 d D U P A 2
H77C H 0.962854 1.075109 0.168767 0.069 Uiso 0.463(18) 1 calc R . P A 2
H77D H 1.022800 0.994916 0.131067 0.069 Uiso 0.463(18) 1 calc R . P A 2
C78A C 0.873(2) 1.0580(17) 0.0609(14) 0.065(5) Uani 0.537(18) 1 d . U P A 1
H78A H 0.911358 1.013942 0.033616 0.097 Uiso 0.537(18) 1 calc GR . P A 1
H78B H 0.891516 1.116206 0.051912 0.097 Uiso 0.537(18) 1 calc GR . P A 1
H78C H 0.810924 1.059168 0.047864 0.097 Uiso 0.537(18) 1 calc GR . P A 1
C78B C 0.887(3) 1.032(2) 0.0599(13) 0.065(5) Uani 0.463(18) 1 d D U P A 2
H78D H 0.843483 1.003777 0.035379 0.098 Uiso 0.463(18) 1 calc GR . P A 2
H78E H 0.944774 1.022868 0.034123 0.098 Uiso 0.463(18) 1 calc GR . P A 2
H78F H 0.866701 1.094860 0.063740 0.098 Uiso 0.463(18) 1 calc GR . P A 2
C79A C 0.7571(18) 1.1409(14) 0.3138(15) 0.101(6) Uani 0.565(12) 1 d D U P A 1
H79A H 0.771359 1.098340 0.351625 0.151 Uiso 0.565(12) 1 calc GR . P A 1
H79B H 0.715933 1.191057 0.331375 0.151 Uiso 0.565(12) 1 calc GR . P A 1
H79C H 0.811977 1.161675 0.294796 0.151 Uiso 0.565(12) 1 calc GR . P A 1
C79B C 0.735(2) 1.1640(15) 0.2701(18) 0.092(5) Uani 0.435(12) 1 d D U P A 2
H79D H 0.688888 1.204004 0.294659 0.138 Uiso 0.435(12) 1 calc GR . P A 2
H79E H 0.772487 1.198346 0.240242 0.138 Uiso 0.435(12) 1 calc GR . P A 2
H79F H 0.772170 1.129320 0.303864 0.138 Uiso 0.435(12) 1 calc GR . P A 2
C80A C 0.6878(14) 1.1630(12) 0.2085(13) 0.085(3) Uani 0.565(12) 1 d D U P A 1
H80A H 0.739457 1.176539 0.178706 0.102 Uiso 0.565(12) 1 calc R . P A 1
H80B H 0.659537 1.218298 0.230259 0.102 Uiso 0.565(12) 1 calc R . P A 1
C80B C 0.6684(18) 1.1478(15) 0.1652(16) 0.085(3) Uani 0.435(12) 1 d D U P A 2
H80C H 0.721366 1.154277 0.134357 0.102 Uiso 0.435(12) 1 calc R . P A 2
H80D H 0.635259 1.207151 0.173401 0.102 Uiso 0.435(12) 1 calc R . P A 2
C81A C 0.6221(13) 1.1266(12) 0.1656(14) 0.083(3) Uani 0.565(12) 1 d D U P A 1
H81A H 0.569025 1.116206 0.195009 0.100 Uiso 0.565(12) 1 calc R . P A 1
H81B H 0.602627 1.169625 0.128481 0.100 Uiso 0.565(12) 1 calc R . P A 1
C81B C 0.6098(15) 1.0905(15) 0.1321(17) 0.084(3) Uani 0.435(12) 1 d D U P A 2
H81C H 0.556108 1.085637 0.162555 0.101 Uiso 0.435(12) 1 calc R . P A 2
H81D H 0.590474 1.117043 0.087239 0.101 Uiso 0.435(12) 1 calc R . P A 2
C82A C 0.6035(13) 1.0054(15) 0.0959(12) 0.091(5) Uani 0.565(12) 1 d D U P A 1
H82A H 0.549570 0.997478 0.124270 0.136 Uiso 0.565(12) 1 calc GR . P A 1
H82B H 0.633148 0.947831 0.080728 0.136 Uiso 0.565(12) 1 calc GR . P A 1
H82C H 0.587281 1.042656 0.055315 0.136 Uiso 0.565(12) 1 calc GR . P A 1
C82B C 0.6097(16) 0.9465(18) 0.0885(15) 0.086(6) Uani 0.435(12) 1 d D U P A 2
H82D H 0.552850 0.943837 0.114452 0.129 Uiso 0.435(12) 1 calc GR . P A 2
H82E H 0.643875 0.887496 0.087122 0.129 Uiso 0.435(12) 1 calc GR . P A 2
H82F H 0.598316 0.967898 0.041111 0.129 Uiso 0.435(12) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Si2 3.4025(17) . ?
U1 Si5 3.4335(17) . ?
U1 O1 2.208(4) . ?
U1 N1 2.055(4) . ?
U1 N2 2.349(5) . ?
U1 N3 2.360(5) . ?
U2 Si8 3.4190(17) . ?
U2 Si11 3.3470(17) . ?
U2 N1 2.066(4) . ?
U2 N4 2.349(5) . ?
U2 N5 2.350(5) . ?
U2 N6 2.317(5) . ?
Si1 O1 1.600(4) . ?
Si1 O2 1.631(4) . ?
Si1 O3 1.638(4) . ?
Si1 O4 1.626(5) . ?
Si2 N2 1.717(5) . ?
Si2 C21 1.874(7) . ?
Si2 C22 1.886(8) . ?
Si2 C23 1.869(8) . ?
Si3 N2 1.739(5) . ?
Si3 C24 1.887(7) . ?
Si3 C25 1.870(7) . ?
Si3 C26 1.897(7) . ?
Si4 N3 1.728(5) . ?
Si4 C31 1.878(8) . ?
Si4 C32 1.892(8) . ?
Si4 C33 1.885(7) . ?
Si5 N3 1.726(6) . ?
Si5 C34 1.865(8) . ?
Si5 C35 1.882(7) . ?
Si5 C36 1.867(7) . ?
Si6 N4 1.728(5) . ?
Si6 C41 1.875(7) . ?
Si6 C42 1.872(7) . ?
Si6 C43 1.883(8) . ?
Si7 N4 1.731(5) . ?
Si7 C44 1.879(8) . ?
Si7 C45 1.887(8) . ?
Si7 C46 1.875(7) . ?
Si8 N5 1.728(5) . ?
Si8 C51 1.882(7) . ?
Si8 C52 1.872(7) . ?
Si8 C53 1.875(7) . ?
Si9 N5 1.735(5) . ?
Si9 C54 1.884(7) . ?
Si9 C55 1.873(8) . ?
Si9 C56 1.875(8) . ?
Si10 N6 1.721(5) . ?
Si10 C61 1.883(7) . ?
Si10 C62 1.870(7) . ?
Si10 C63 1.878(8) . ?
Si11 N6 1.738(5) . ?
Si11 C64 1.875(7) . ?
Si11 C65 1.879(7) . ?
Si11 C66 1.884(7) . ?
O2 C1 1.429(8) . ?
O3 C5 1.436(7) . ?
O4 C9 1.440(7) . ?
C1 C2 1.539(11) . ?
C1 C3 1.520(10) . ?
C1 C4 1.510(10) . ?
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 1.519(10) . ?
C5 C7 1.525(10) . ?
C5 C8 1.518(10) . ?
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 1.525(9) . ?
C9 C11 1.524(9) . ?
C9 C12 1.496(10) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
Na1 O5 2.330(6) . ?
Na1 O6 2.397(6) . ?
Na1 O7A 2.337(10) . ?
Na1 O7B 2.332(11) . ?
Na1 O8A 2.346(10) . ?
Na1 O8B 2.345(11) . ?
Na1 O9A 2.424(11) . ?
Na1 O9B 2.385(13) . ?
Na1 O10A 2.335(10) . ?
Na1 O10B 2.363(12) . ?
Na1 C80A 3.120(18) . ?
O5 C71 1.428(10) . ?
O5 C72 1.419(9) . ?
O6 C73 1.416(10) . ?
O6 C74 1.420(10) . ?
O7A C75A 1.395(15) . ?
O7A C76A 1.393(14) . ?
O7B C75B 1.398(16) . ?
O7B C76B 1.312(15) . ?
O8A C77A 1.374(16) . ?
O8A C78A 1.42(3) . ?
O8B C77B 1.378(16) . ?
O8B C78B 1.403(19) . ?
O9A C79A 1.421(18) . ?
O9A C80A 1.425(18) . ?
O9B C79B 1.41(2) . ?
O9B C80B 1.43(2) . ?
O10A C81A 1.422(18) . ?
O10A C82A 1.412(19) . ?
O10B C81B 1.437(19) . ?
O10B C82B 1.41(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.501(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C76A C77A 1.446(18) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C76B C77B 1.434(19) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C80A C81A 1.50(3) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C80B C81B 1.50(3) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 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
Si2 U1 Si5 122.38(4) . . ?
O1 U1 Si2 84.03(11) . . ?
O1 U1 Si5 95.08(11) . . ?
O1 U1 N2 105.52(16) . . ?
O1 U1 N3 113.11(16) . . ?
N1 U1 Si2 136.36(14) . . ?
N1 U1 Si5 98.82(14) . . ?
N1 U1 O1 107.80(17) . . ?
N1 U1 N2 111.48(18) . . ?
N1 U1 N3 110.47(18) . . ?
N2 U1 Si2 27.74(13) . . ?
N2 U1 Si5 135.19(12) . . ?
N2 U1 N3 108.39(17) . . ?
N3 U1 Si2 102.08(13) . . ?
N3 U1 Si5 27.47(13) . . ?
Si11 U2 Si8 117.62(4) . . ?
N1 U2 Si8 93.21(14) . . ?
N1 U2 Si11 83.87(13) . . ?
N1 U2 N4 110.87(17) . . ?
N1 U2 N5 115.48(18) . . ?
N1 U2 N6 101.86(18) . . ?
N4 U2 Si8 96.19(13) . . ?
N4 U2 Si11 142.76(13) . . ?
N4 U2 N5 101.76(17) . . ?
N5 U2 Si8 27.72(12) . . ?
N5 U2 Si11 101.89(13) . . ?
N6 U2 Si8 137.90(13) . . ?
N6 U2 Si11 29.11(12) . . ?
N6 U2 N4 114.01(17) . . ?
N6 U2 N5 113.35(18) . . ?
O1 Si1 O2 114.0(2) . . ?
O1 Si1 O3 105.3(2) . . ?
O1 Si1 O4 114.0(2) . . ?
O2 Si1 O3 111.4(2) . . ?
O4 Si1 O2 104.2(2) . . ?
O4 Si1 O3 107.9(2) . . ?
N2 Si2 U1 39.55(17) . . ?
N2 Si2 C21 112.6(3) . . ?
N2 Si2 C22 115.9(3) . . ?
N2 Si2 C23 108.2(3) . . ?
C21 Si2 U1 106.2(2) . . ?
C21 Si2 C22 107.3(4) . . ?
C22 Si2 U1 145.2(3) . . ?
C23 Si2 U1 74.3(2) . . ?
C23 Si2 C21 109.1(3) . . ?
C23 Si2 C22 103.3(4) . . ?
N2 Si3 C24 112.8(3) . . ?
N2 Si3 C25 110.8(3) . . ?
N2 Si3 C26 115.0(3) . . ?
C24 Si3 C26 104.7(4) . . ?
C25 Si3 C24 106.9(3) . . ?
C25 Si3 C26 106.1(4) . . ?
N3 Si4 C31 111.8(3) . . ?
N3 Si4 C32 111.8(3) . . ?
N3 Si4 C33 114.3(3) . . ?
C31 Si4 C32 107.2(4) . . ?
C31 Si4 C33 105.1(4) . . ?
C33 Si4 C32 106.1(4) . . ?
N3 Si5 U1 39.11(16) . . ?
N3 Si5 C34 114.0(3) . . ?
N3 Si5 C35 113.8(3) . . ?
N3 Si5 C36 108.4(3) . . ?
C34 Si5 U1 130.3(3) . . ?
C34 Si5 C35 106.6(4) . . ?
C34 Si5 C36 107.0(4) . . ?
C35 Si5 U1 122.2(3) . . ?
C36 Si5 U1 69.5(2) . . ?
C36 Si5 C35 106.5(3) . . ?
N4 Si6 C41 113.2(3) . . ?
N4 Si6 C42 111.7(3) . . ?
N4 Si6 C43 112.6(3) . . ?
C41 Si6 C43 103.3(4) . . ?
C42 Si6 C41 108.3(4) . . ?
C42 Si6 C43 107.3(4) . . ?
N4 Si7 C44 115.4(3) . . ?
N4 Si7 C45 112.4(3) . . ?
N4 Si7 C46 110.4(3) . . ?
C44 Si7 C45 107.1(4) . . ?
C46 Si7 C44 103.6(4) . . ?
C46 Si7 C45 107.5(4) . . ?
N5 Si8 U2 39.23(16) . . ?
N5 Si8 C51 108.9(3) . . ?
N5 Si8 C52 112.3(3) . . ?
N5 Si8 C53 115.2(3) . . ?
C51 Si8 U2 73.0(2) . . ?
C52 Si8 U2 109.9(2) . . ?
C52 Si8 C51 107.5(3) . . ?
C52 Si8 C53 106.6(4) . . ?
C53 Si8 U2 142.0(3) . . ?
C53 Si8 C51 105.8(4) . . ?
N5 Si9 C54 112.5(3) . . ?
N5 Si9 C55 113.2(3) . . ?
N5 Si9 C56 112.4(3) . . ?
C55 Si9 C54 105.5(4) . . ?
C55 Si9 C56 105.8(4) . . ?
C56 Si9 C54 106.7(4) . . ?
N6 Si10 C61 111.3(3) . . ?
N6 Si10 C62 112.4(3) . . ?
N6 Si10 C63 114.6(3) . . ?
C62 Si10 C61 107.3(3) . . ?
C62 Si10 C63 105.4(4) . . ?
C63 Si10 C61 105.3(4) . . ?
N6 Si11 U2 40.42(16) . . ?
N6 Si11 C64 114.0(3) . . ?
N6 Si11 C65 112.2(3) . . ?
N6 Si11 C66 109.8(3) . . ?
C64 Si11 U2 140.7(3) . . ?
C64 Si11 C65 107.2(3) . . ?
C64 Si11 C66 106.1(3) . . ?
C65 Si11 U2 110.8(2) . . ?
C65 Si11 C66 107.2(3) . . ?
C66 Si11 U2 72.2(2) . . ?
Si1 O1 U1 170.2(3) . . ?
C1 O2 Si1 134.6(4) . . ?
C5 O3 Si1 133.5(4) . . ?
C9 O4 Si1 136.7(4) . . ?
U1 N1 U2 168.4(3) . . ?
Si2 N2 U1 112.7(3) . . ?
Si2 N2 Si3 118.0(3) . . ?
Si3 N2 U1 129.0(3) . . ?
Si4 N3 U1 128.5(3) . . ?
Si5 N3 U1 113.4(2) . . ?
Si5 N3 Si4 118.1(3) . . ?
Si6 N4 U2 127.1(3) . . ?
Si6 N4 Si7 116.8(3) . . ?
Si7 N4 U2 115.9(2) . . ?
Si8 N5 U2 113.1(2) . . ?
Si8 N5 Si9 117.1(3) . . ?
Si9 N5 U2 129.5(3) . . ?
Si10 N6 U2 130.9(3) . . ?
Si10 N6 Si11 118.4(3) . . ?
Si11 N6 U2 110.5(2) . . ?
O2 C1 C2 107.2(6) . . ?
O2 C1 C3 111.5(5) . . ?
O2 C1 C4 106.3(6) . . ?
C3 C1 C2 111.6(6) . . ?
C4 C1 C2 110.3(6) . . ?
C4 C1 C3 109.8(6) . . ?
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 105.0(5) . . ?
O3 C5 C7 111.9(5) . . ?
O3 C5 C8 109.0(5) . . ?
C6 C5 C7 109.6(6) . . ?
C8 C5 C6 110.6(7) . . ?
C8 C5 C7 110.6(6) . . ?
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 109.2(5) . . ?
O4 C9 C11 105.3(5) . . ?
O4 C9 C12 111.1(5) . . ?
C11 C9 C10 109.1(6) . . ?
C12 C9 C10 110.4(6) . . ?
C12 C9 C11 111.6(6) . . ?
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 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si7 C46 H46A 109.5 . . ?
Si7 C46 H46B 109.5 . . ?
Si7 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C51 H51A 109.5 . . ?
Si8 C51 H51B 109.5 . . ?
Si8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si8 C53 H53A 109.5 . . ?
Si8 C53 H53B 109.5 . . ?
Si8 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si9 C54 H54A 109.5 . . ?
Si9 C54 H54B 109.5 . . ?
Si9 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si9 C55 H55A 109.5 . . ?
Si9 C55 H55B 109.5 . . ?
Si9 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si9 C56 H56A 109.5 . . ?
Si9 C56 H56B 109.5 . . ?
Si9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si10 C61 H61A 109.5 . . ?
Si10 C61 H61B 109.5 . . ?
Si10 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si10 C62 H62A 109.5 . . ?
Si10 C62 H62B 109.5 . . ?
Si10 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si10 C63 H63A 109.5 . . ?
Si10 C63 H63B 109.5 . . ?
Si10 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si11 C64 H64A 109.5 . . ?
Si11 C64 H64B 109.5 . . ?
Si11 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si11 C65 H65A 109.5 . . ?
Si11 C65 H65B 109.5 . . ?
Si11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si11 C66 H66A 109.5 . . ?
Si11 C66 H66B 109.5 . . ?
Si11 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O5 Na1 O6 71.7(2) . . ?
O5 Na1 O7A 99.0(4) . . ?
O5 Na1 O7B 96.0(4) . . ?
O5 Na1 O8A 167.5(4) . . ?
O5 Na1 O8B 153.0(5) . . ?
O5 Na1 O9A 93.1(4) . . ?
O5 Na1 O9B 98.9(6) . . ?
O5 Na1 O10A 103.5(5) . . ?
O5 Na1 O10B 96.7(6) . . ?
O5 Na1 C80A 110.3(5) . . ?
O6 Na1 O9A 164.3(4) . . ?
O6 Na1 C80A 156.9(5) . . ?
O7A Na1 O6 102.1(4) . . ?
O7A Na1 O8A 71.0(5) . . ?
O7A Na1 O9A 83.9(6) . . ?
O7A Na1 C80A 100.3(6) . . ?
O7B Na1 O6 89.0(5) . . ?
O7B Na1 O8B 67.2(6) . . ?
O7B Na1 O9B 111.7(7) . . ?
O7B Na1 O10B 166.4(7) . . ?
O8A Na1 O6 102.6(4) . . ?
O8A Na1 O9A 93.1(6) . . ?
O8A Na1 C80A 79.4(6) . . ?
O8B Na1 O6 86.6(5) . . ?
O8B Na1 O9B 106.7(7) . . ?
O8B Na1 O10B 99.2(7) . . ?
O9A Na1 C80A 26.1(5) . . ?
O9B Na1 O6 158.4(5) . . ?
O10A Na1 O6 107.4(4) . . ?
O10A Na1 O7A 147.3(6) . . ?
O10A Na1 O8A 88.7(5) . . ?
O10A Na1 O9A 71.4(5) . . ?
O10A Na1 C80A 49.6(5) . . ?
O10B Na1 O6 90.2(5) . . ?
O10B Na1 O9B 71.2(7) . . ?
C71 O5 Na1 118.7(5) . . ?
C72 O5 Na1 112.3(5) . . ?
C72 O5 C71 112.0(7) . . ?
C73 O6 Na1 109.2(4) . . ?
C73 O6 C74 110.4(7) . . ?
C74 O6 Na1 120.9(5) . . ?
C75A O7A Na1 118.4(13) . . ?
C76A O7A Na1 112.3(10) . . ?
C76A O7A C75A 129.1(15) . . ?
C75B O7B Na1 130.2(15) . . ?
C76B O7B Na1 121.4(12) . . ?
C76B O7B C75B 106.7(17) . . ?
C77A O8A Na1 115.8(12) . . ?
C77A O8A C78A 112.2(17) . . ?
C78A O8A Na1 124.6(16) . . ?
C77B O8B Na1 114.1(14) . . ?
C77B O8B C78B 116(2) . . ?
C78B O8B Na1 122.9(17) . . ?
C79A O9A Na1 128.3(12) . . ?
C79A O9A C80A 110.1(16) . . ?
C80A O9A Na1 105.4(12) . . ?
C79B O9B Na1 120.0(15) . . ?
C79B O9B C80B 112(2) . . ?
C80B O9B Na1 105.2(14) . . ?
C81A O10A Na1 114.8(12) . . ?
C82A O10A Na1 123.0(11) . . ?
C82A O10A C81A 113.9(14) . . ?
C81B O10B Na1 113.7(14) . . ?
C82B O10B Na1 127.3(14) . . ?
C82B O10B C81B 113.4(17) . . ?
O5 C71 H71A 109.5 . . ?
O5 C71 H71B 109.5 . . ?
O5 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O5 C72 H72A 110.2 . . ?
O5 C72 H72B 110.2 . . ?
O5 C72 C73 107.6(6) . . ?
H72A C72 H72B 108.5 . . ?
C73 C72 H72A 110.2 . . ?
C73 C72 H72B 110.2 . . ?
O6 C73 C72 109.2(6) . . ?
O6 C73 H73A 109.8 . . ?
O6 C73 H73B 109.8 . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
H73A C73 H73B 108.3 . . ?
O6 C74 H74A 109.5 . . ?
O6 C74 H74B 109.5 . . ?
O6 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O7A C75A H75A 109.5 . . ?
O7A C75A H75B 109.5 . . ?
O7A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
O7B C75B H75D 109.5 . . ?
O7B C75B H75E 109.5 . . ?
O7B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
O7A C76A H76A 107.0 . . ?
O7A C76A H76B 107.0 . . ?
O7A C76A C77A 121.5(15) . . ?
H76A C76A H76B 106.7 . . ?
C77A C76A H76A 107.0 . . ?
C77A C76A H76B 107.0 . . ?
O7B C76B H76C 108.9 . . ?
O7B C76B H76D 108.9 . . ?
O7B C76B C77B 113.3(18) . . ?
H76C C76B H76D 107.7 . . ?
C77B C76B H76C 108.9 . . ?
C77B C76B H76D 108.9 . . ?
O8A C77A C76A 109.6(18) . . ?
O8A C77A H77A 109.7 . . ?
O8A C77A H77B 109.7 . . ?
C76A C77A H77A 109.7 . . ?
C76A C77A H77B 109.7 . . ?
H77A C77A H77B 108.2 . . ?
O8B C77B C76B 116(2) . . ?
O8B C77B H77C 108.4 . . ?
O8B C77B H77D 108.4 . . ?
C76B C77B H77C 108.4 . . ?
C76B C77B H77D 108.4 . . ?
H77C C77B H77D 107.4 . . ?
O8A C78A H78A 109.5 . . ?
O8A C78A H78B 109.5 . . ?
O8A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
O8B C78B H78D 109.5 . . ?
O8B C78B H78E 109.5 . . ?
O8B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O9A C79A H79A 109.5 . . ?
O9A C79A H79B 109.5 . . ?
O9A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
O9B C79B H79D 109.5 . . ?
O9B C79B H79E 109.5 . . ?
O9B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
Na1 C80A H80A 85.9 . . ?
Na1 C80A H80B 158.1 . . ?
O9A C80A Na1 48.5(8) . . ?
O9A C80A H80A 109.8 . . ?
O9A C80A H80B 109.8 . . ?
O9A C80A C81A 109.2(15) . . ?
H80A C80A H80B 108.3 . . ?
C81A C80A Na1 79.4(10) . . ?
C81A C80A H80A 109.8 . . ?
C81A C80A H80B 109.8 . . ?
O9B C80B H80C 110.1 . . ?
O9B C80B H80D 110.1 . . ?
O9B C80B C81B 108(2) . . ?
H80C C80B H80D 108.4 . . ?
C81B C80B H80C 110.1 . . ?
C81B C80B H80D 110.1 . . ?
O10A C81A C80A 110.1(14) . . ?
O10A C81A H81A 109.6 . . ?
O10A C81A H81B 109.6 . . ?
C80A C81A H81A 109.6 . . ?
C80A C81A H81B 109.6 . . ?
H81A C81A H81B 108.2 . . ?
O10B C81B C80B 109.3(18) . . ?
O10B C81B H81C 109.8 . . ?
O10B C81B H81D 109.8 . . ?
C80B C81B H81C 109.8 . . ?
C80B C81B H81D 109.8 . . ?
H81C C81B H81D 108.3 . . ?
O10A C82A H82A 109.5 . . ?
O10A C82A H82B 109.5 . . ?
O10A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
O10B C82B H82D 109.5 . . ?
O10B C82B H82E 109.5 . . ?
O10B C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si2 N2 Si3 173.8(5) . . . . ?
U1 Si5 N3 Si4 -178.8(5) . . . . ?
U2 Si8 N5 Si9 -174.3(5) . . . . ?
U2 Si11 N6 Si10 -174.9(5) . . . . ?
Si1 O2 C1 C2 -89.0(7) . . . . ?
Si1 O2 C1 C3 33.5(9) . . . . ?
Si1 O2 C1 C4 153.1(6) . . . . ?
Si1 O3 C5 C6 168.0(5) . . . . ?
Si1 O3 C5 C7 49.2(8) . . . . ?
Si1 O3 C5 C8 -73.4(7) . . . . ?
Si1 O4 C9 C10 67.5(8) . . . . ?
Si1 O4 C9 C11 -175.5(5) . . . . ?
Si1 O4 C9 C12 -54.6(8) . . . . ?
O1 Si1 O2 C1 50.3(7) . . . . ?
O1 Si1 O3 C5 168.0(5) . . . . ?
O1 Si1 O4 C9 112.6(6) . . . . ?
O2 Si1 O3 C5 -68.0(6) . . . . ?
O2 Si1 O4 C9 -12.2(6) . . . . ?
O3 Si1 O2 C1 -68.7(7) . . . . ?
O3 Si1 O4 C9 -130.7(6) . . . . ?
O4 Si1 O2 C1 175.2(6) . . . . ?
O4 Si1 O3 C5 45.8(6) . . . . ?
C21 Si2 N2 U1 -88.3(4) . . . . ?
C21 Si2 N2 Si3 85.5(4) . . . . ?
C22 Si2 N2 U1 147.7(4) . . . . ?
C22 Si2 N2 Si3 -38.5(5) . . . . ?
C23 Si2 N2 U1 32.3(4) . . . . ?
C23 Si2 N2 Si3 -153.9(4) . . . . ?
C24 Si3 N2 U1 125.7(4) . . . . ?
C24 Si3 N2 Si2 -47.0(4) . . . . ?
C25 Si3 N2 U1 5.9(4) . . . . ?
C25 Si3 N2 Si2 -166.7(3) . . . . ?
C26 Si3 N2 U1 -114.4(4) . . . . ?
C26 Si3 N2 Si2 73.0(4) . . . . ?
C31 Si4 N3 U1 -11.7(5) . . . . ?
C31 Si4 N3 Si5 167.0(4) . . . . ?
C32 Si4 N3 U1 108.5(4) . . . . ?
C32 Si4 N3 Si5 -72.9(4) . . . . ?
C33 Si4 N3 U1 -131.0(4) . . . . ?
C33 Si4 N3 Si5 47.7(5) . . . . ?
C34 Si5 N3 U1 -125.0(4) . . . . ?
C34 Si5 N3 Si4 56.2(5) . . . . ?
C35 Si5 N3 U1 112.3(3) . . . . ?
C35 Si5 N3 Si4 -66.5(4) . . . . ?
C36 Si5 N3 U1 -5.9(4) . . . . ?
C36 Si5 N3 Si4 175.2(3) . . . . ?
C41 Si6 N4 U2 17.0(5) . . . . ?
C41 Si6 N4 Si7 -157.8(4) . . . . ?
C42 Si6 N4 U2 -105.5(4) . . . . ?
C42 Si6 N4 Si7 79.7(4) . . . . ?
C43 Si6 N4 U2 133.7(4) . . . . ?
C43 Si6 N4 Si7 -41.1(4) . . . . ?
C44 Si7 N4 U2 143.9(3) . . . . ?
C44 Si7 N4 Si6 -40.7(5) . . . . ?
C45 Si7 N4 U2 -93.0(4) . . . . ?
C45 Si7 N4 Si6 82.4(4) . . . . ?
C46 Si7 N4 U2 26.9(4) . . . . ?
C46 Si7 N4 Si6 -157.7(4) . . . . ?
C51 Si8 N5 U2 -24.5(4) . . . . ?
C51 Si8 N5 Si9 161.2(3) . . . . ?
C52 Si8 N5 U2 94.6(3) . . . . ?
C52 Si8 N5 Si9 -79.7(4) . . . . ?
C53 Si8 N5 U2 -143.1(3) . . . . ?
C53 Si8 N5 Si9 42.6(5) . . . . ?
C54 Si9 N5 U2 112.5(4) . . . . ?
C54 Si9 N5 Si8 -74.3(4) . . . . ?
C55 Si9 N5 U2 -127.9(4) . . . . ?
C55 Si9 N5 Si8 45.3(5) . . . . ?
C56 Si9 N5 U2 -8.1(5) . . . . ?
C56 Si9 N5 Si8 165.2(3) . . . . ?
C61 Si10 N6 U2 -14.0(5) . . . . ?
C61 Si10 N6 Si11 159.7(3) . . . . ?
C62 Si10 N6 U2 106.4(4) . . . . ?
C62 Si10 N6 Si11 -79.9(4) . . . . ?
C63 Si10 N6 U2 -133.3(4) . . . . ?
C63 Si10 N6 Si11 40.4(5) . . . . ?
C64 Si11 N6 U2 -141.5(3) . . . . ?
C64 Si11 N6 Si10 43.6(5) . . . . ?
C65 Si11 N6 U2 96.4(3) . . . . ?
C65 Si11 N6 Si10 -78.5(4) . . . . ?
C66 Si11 N6 U2 -22.6(3) . . . . ?
C66 Si11 N6 Si10 162.4(3) . . . . ?
Na1 O5 C72 C73 45.8(8) . . . . ?
Na1 O6 C73 C72 45.9(7) . . . . ?
Na1 O7A C76A C77A -12(3) . . . . ?
Na1 O7B C76B C77B -2(3) . . . . ?
Na1 O8A C77A C76A -35(3) . . . . ?
Na1 O8B C77B C76B 33(4) . . . . ?
Na1 O9A C80A C81A 55.4(18) . . . . ?
Na1 O9B C80B C81B 60(2) . . . . ?
Na1 O10A C81A C80A 28(2) . . . . ?
Na1 O10B C81B C80B 26(3) . . . . ?
Na1 C80A C81A O10A -19.2(16) . . . . ?
O5 C72 C73 O6 -62.3(9) . . . . ?
O7A C76A C77A O8A 31(4) . . . . ?
O7B C76B C77B O8B -20(5) . . . . ?
O9A C80A C81A O10A -58(3) . . . . ?
O9B C80B C81B O10B -59(3) . . . . ?
C71 O5 C72 C73 -177.7(8) . . . . ?
C74 O6 C73 C72 -178.8(6) . . . . ?
C75A O7A C76A C77A 163(3) . . . . ?
C75B O7B C76B C77B -169(3) . . . . ?
C78A O8A C77A C76A 174(2) . . . . ?
C78B O8B C77B C76B -175(3) . . . . ?
C79A O9A C80A Na1 141.8(19) . . . . ?
C79A O9A C80A C81A -162.8(19) . . . . ?
C79B O9B C80B C81B -168(2) . . . . ?
C82A O10A C81A C80A 178.0(19) . . . . ?
C82B O10B C81B C80B -178(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 6.628
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# 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_lb690
_database_code_depnum_ccdc_archive 'CCDC 1913264'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_lb690               
;
PROBLEM: Short Intra H...H Contact  H62A     ..H65A     .       1.75 Ang.  
RESPONSE:  This short distance comes from the disorder of the NBu4+.
;
_vrf_PLAT342_lb690               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02037 Ang.  
RESPONSE:  This low bond precision deals with the disorder affecting the cation.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 N O24 Si6 U2, C16 H36 N'
_chemical_formula_sum            'C88 H198 N2 O24 Si6 U2'
_chemical_formula_weight         2313.07

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.2946(4)
_cell_length_b                   16.3627(3)
_cell_length_c                   25.1526(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.031(3)
_cell_angle_gamma                90
_cell_volume                     5810.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23049
_cell_measurement_theta_min      2.7480
_cell_measurement_theta_max      28.2050

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.199
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 9 27 0.1008
9 5 28 0.1019
7 -21 0 0.1864
-4 -15 -24 0.1043
-12 7 -23 0.0969
-7 22 2 0.1276
-14 -3 29 0.1151
19 7 -7 0.0870
15 3 -28 0.0930
-4 -5 -33 0.1073
-15 -8 -15 0.1023
-2 14 -27 0.1183
9 15 18 0.1107
-18 5 -10 0.0968
-7 14 27 0.1094
-6 6 34 0.1058
-17 3 23 0.1016
-20 0 10 0.0999
-7 -5 34 0.1141
-14 -10 24 0.1148
-17 -13 8 0.1104
-11 -20 0 0.1352
2 -8 32 0.1389
6 -15 -25 0.1293
16 -4 15 0.1366
19 1 7 0.1114
20 -3 -11 0.1129
8 -8 -32 0.1141
15 14 -10 0.1055
-16 8 22 0.0989
_exptl_absorpt_coefficient_mu    2.906
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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.
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  60.00   1.00   35.03    --   19.91-178.00 120.00   26
  2  ω     -8.00  93.00   1.00   35.03    --   19.91  57.00 150.00  101
  3  ω    -13.00  96.00   1.00   35.03    --   19.91  77.00   0.00  109
  4  ω    -51.00  46.00   1.00   35.03    --   19.91 -57.00-120.00   97
  5  ω     35.00  81.00   1.00   35.03    --   19.91 178.00 -90.00   46
  6  ω      5.00  93.00   1.00   35.03    --   19.91  57.00-120.00   88
  7  ω    -20.00  61.00   1.00   35.03    --   19.91 -99.00   0.00   81
  8  ω    -87.00 -60.00   1.00   35.03    --  -20.22 144.00 -14.34   27
  9  ω    -97.00 -53.00   1.00   35.03    --  -20.22 155.00 102.80   44
 10  ω    -45.00  54.00   1.00   35.03    --  -20.22  38.00 120.00   99
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            60518
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17734
_reflns_number_gt                15714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.0 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+18.5395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.493(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         17734
_refine_ls_number_parameters     613
_refine_ls_number_restraints     696
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
U1A U 0.55085(14) 0.5747(2) 0.42897(8) 0.0294(5) Uani 0.5 1 d . . P A 1
U1B U 0.53303(14) 0.5657(2) 0.42300(8) 0.0337(4) Uani 0.5 1 d . . P A 2
Si1 Si 0.36033(14) 0.5769(3) 0.30537(7) 0.0461(6) Uani 1 1 d . . . . .
Si2 Si 0.67968(19) 0.37433(14) 0.42683(11) 0.0381(5) Uani 1 1 d . . . . .
Si3 Si 0.7016(2) 0.74832(18) 0.41817(13) 0.0477(7) Uani 1 1 d . . . . .
O1 O 0.4319(4) 0.5739(7) 0.3593(2) 0.0594(16) Uani 1 1 d . . . . .
O2 O 0.2549(3) 0.5652(7) 0.3175(2) 0.0510(15) Uani 1 1 d . . . . .
O3 O 0.3852(5) 0.5198(4) 0.2567(2) 0.0525(15) Uani 1 1 d . . . . .
O4 O 0.3573(5) 0.6712(5) 0.2766(3) 0.066(2) Uani 1 1 d . . . . .
O21 O 0.6260(5) 0.4607(4) 0.4233(3) 0.0384(16) Uani 1 1 d . . . . .
O22 O 0.5951(5) 0.3061(4) 0.4084(3) 0.0503(15) Uani 1 1 d . . . . .
O23 O 0.7520(5) 0.3607(4) 0.3832(3) 0.0567(17) Uani 1 1 d . . . . .
O24 O 0.7390(7) 0.3525(5) 0.4844(4) 0.074(3) Uani 1 1 d . . . . .
O41 O 0.6360(6) 0.6734(5) 0.4223(3) 0.0467(18) Uani 1 1 d . . . . .
O42 O 0.7709(7) 0.7186(6) 0.3767(4) 0.076(2) Uani 1 1 d . . . . .
O43 O 0.6488(4) 0.8276(4) 0.3898(3) 0.0463(14) Uani 1 1 d . . . . .
O44 O 0.7585(7) 0.7733(5) 0.4766(4) 0.060(2) Uani 1 1 d . . . . .
N1 N 0.500000 0.5718(12) 0.500000 0.0487(19) Uani 1 2 d S T P . .
C1 C 0.1627(5) 0.5724(10) 0.2869(3) 0.0448(15) Uani 1 1 d . . . . .
C2 C 0.5751(6) 0.8812(5) 0.4056(3) 0.0366(15) Uani 1 1 d . . . . .
C3 C 0.0962(8) 0.5272(9) 0.3148(5) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.112679 0.468970 0.315963 0.110 Uiso 1 1 calc R U . . .
H3B H 0.031651 0.534281 0.295520 0.110 Uiso 1 1 calc R U . . .
H3C H 0.099919 0.548005 0.351612 0.110 Uiso 1 1 calc R U . . .
C3AA C 0.1425(8) 0.6689(7) 0.2902(4) 0.062(3) Uani 1 1 d . . . . .
H3AA H 0.154610 0.686612 0.327886 0.092 Uiso 1 1 calc R U . . .
H3AB H 0.076327 0.680152 0.275078 0.092 Uiso 1 1 calc R U . . .
H3AC H 0.184315 0.698831 0.269651 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1582(8) 0.5533(9) 0.2288(4) 0.067(4) Uani 1 1 d . . . . .
H4A H 0.206493 0.584970 0.214217 0.101 Uiso 1 1 calc R U . . .
H4B H 0.095335 0.567526 0.209489 0.101 Uiso 1 1 calc R U . . .
H4C H 0.169698 0.494826 0.224454 0.101 Uiso 1 1 calc R U . . .
C5 C 0.4205(9) 0.4347(7) 0.2609(5) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.3787(11) 0.3861(8) 0.3018(6) 0.079(4) Uani 1 1 d . . . . .
H6A H 0.401242 0.407905 0.337838 0.118 Uiso 1 1 calc R U . . .
H6B H 0.398088 0.328795 0.300187 0.118 Uiso 1 1 calc R U . . .
H6C H 0.309489 0.389735 0.294208 0.118 Uiso 1 1 calc R U . . .
C7 C 0.3913(11) 0.4100(10) 0.2031(5) 0.076(3) Uani 1 1 d . . . . .
H7A H 0.322265 0.404563 0.195370 0.114 Uiso 1 1 calc R U . . .
H7B H 0.420770 0.357563 0.196638 0.114 Uiso 1 1 calc R U . . .
H7C H 0.411976 0.451782 0.179513 0.114 Uiso 1 1 calc R U . . .
C8 C 0.5271(10) 0.4394(12) 0.2790(6) 0.070(4) Uani 1 1 d . . . . .
H8A H 0.556118 0.470464 0.252531 0.105 Uiso 1 1 calc R U . . .
H8B H 0.553650 0.384022 0.282043 0.105 Uiso 1 1 calc R U . . .
H8C H 0.540267 0.466636 0.314067 0.105 Uiso 1 1 calc R U . . .
C9 C 0.4145(9) 0.7087(9) 0.2424(6) 0.066(3) Uani 1 1 d . . . . .
C10 C 0.3980(10) 0.6806(10) 0.1839(5) 0.079(4) Uani 1 1 d . . . . .
H10A H 0.406078 0.621239 0.182495 0.118 Uiso 1 1 calc R U . . .
H10B H 0.443853 0.707393 0.164478 0.118 Uiso 1 1 calc R U . . .
H10C H 0.333621 0.695219 0.167195 0.118 Uiso 1 1 calc R U . . .
C11 C 0.5211(10) 0.6997(10) 0.2681(7) 0.068(4) Uani 1 1 d . . . . .
H11A H 0.528059 0.710304 0.306853 0.103 Uiso 1 1 calc R U . . .
H11B H 0.559291 0.739143 0.251424 0.103 Uiso 1 1 calc R U . . .
H11C H 0.542755 0.644179 0.262015 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3956(12) 0.7982(10) 0.2450(8) 0.102(5) Uani 1 1 d . . . . .
H12A H 0.349269 0.814301 0.213798 0.153 Uiso 1 1 calc R U . . .
H12B H 0.454705 0.828448 0.244684 0.153 Uiso 1 1 calc R U . . .
H12C H 0.370477 0.810636 0.278146 0.153 Uiso 1 1 calc R U . . .
C21 C 0.5997(8) 0.2221(6) 0.3969(5) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.5045(11) 0.1837(9) 0.4059(8) 0.092(5) Uani 1 1 d . . . . .
H22A H 0.496613 0.190528 0.443692 0.138 Uiso 1 1 calc R U . . .
H22B H 0.504365 0.125343 0.397150 0.138 Uiso 1 1 calc R U . . .
H22C H 0.452293 0.210900 0.382697 0.138 Uiso 1 1 calc R U . . .
C23 C 0.6112(10) 0.2116(8) 0.3384(6) 0.075(3) Uani 1 1 d . . . . .
H23A H 0.563422 0.244514 0.315664 0.112 Uiso 1 1 calc R U . . .
H23B H 0.602983 0.153939 0.328318 0.112 Uiso 1 1 calc R U . . .
H23C H 0.674602 0.229725 0.333427 0.112 Uiso 1 1 calc R U . . .
C24 C 0.6781(10) 0.1789(6) 0.4347(6) 0.078(4) Uani 1 1 d . . . . .
H24A H 0.738490 0.206757 0.433693 0.116 Uiso 1 1 calc R U . . .
H24B H 0.682732 0.122038 0.423124 0.116 Uiso 1 1 calc R U . . .
H24C H 0.663457 0.180130 0.471434 0.116 Uiso 1 1 calc R U . . .
C25 C 0.8345(9) 0.4056(8) 0.3745(6) 0.083(3) Uani 1 1 d D U . . .
C26A C 0.7964(16) 0.4701(14) 0.3313(10) 0.104(6) Uani 0.632(17) 1 d D U P B 1
H26A H 0.848970 0.503686 0.323012 0.155 Uiso 0.632(17) 1 calc R U P B 1
H26B H 0.766259 0.442203 0.298509 0.155 Uiso 0.632(17) 1 calc R U P B 1
H26C H 0.749763 0.504989 0.344934 0.155 Uiso 0.632(17) 1 calc R U P B 1
C26B C 0.904(3) 0.351(2) 0.4090(15) 0.103(7) Uani 0.368(17) 1 d D U P B 2
H26D H 0.968370 0.371657 0.408889 0.154 Uiso 0.368(17) 1 calc R U P B 2
H26E H 0.890020 0.351158 0.445905 0.154 Uiso 0.368(17) 1 calc R U P B 2
H26F H 0.898714 0.295503 0.394589 0.154 Uiso 0.368(17) 1 calc R U P B 2
C27A C 0.8978(14) 0.3496(13) 0.3507(10) 0.095(6) Uani 0.632(17) 1 d D U P B 1
H27A H 0.954648 0.379185 0.344445 0.143 Uiso 0.632(17) 1 calc R U P B 1
H27B H 0.915984 0.303933 0.375357 0.143 Uiso 0.632(17) 1 calc R U P B 1
H27C H 0.864555 0.328452 0.316359 0.143 Uiso 0.632(17) 1 calc R U P B 1
C27B C 0.846(3) 0.406(3) 0.3173(10) 0.101(7) Uani 0.368(17) 1 d D U P B 2
H27D H 0.902860 0.436791 0.312879 0.152 Uiso 0.368(17) 1 calc R U P B 2
H27E H 0.852516 0.349296 0.305229 0.152 Uiso 0.368(17) 1 calc R U P B 2
H27F H 0.790401 0.430894 0.295825 0.152 Uiso 0.368(17) 1 calc R U P B 2
C28A C 0.8874(15) 0.4507(14) 0.4222(9) 0.093(6) Uani 0.632(17) 1 d D U P B 1
H28A H 0.941924 0.478930 0.411432 0.140 Uiso 0.632(17) 1 calc R U P B 1
H28B H 0.845184 0.490845 0.435050 0.140 Uiso 0.632(17) 1 calc R U P B 1
H28C H 0.909373 0.411788 0.451032 0.140 Uiso 0.632(17) 1 calc R U P B 1
C28B C 0.839(3) 0.4907(15) 0.3975(15) 0.093(7) Uani 0.368(17) 1 d D U P B 2
H28D H 0.896446 0.517906 0.390274 0.139 Uiso 0.368(17) 1 calc R U P B 2
H28E H 0.783178 0.521709 0.380756 0.139 Uiso 0.368(17) 1 calc R U P B 2
H28F H 0.839207 0.487805 0.436476 0.139 Uiso 0.368(17) 1 calc R U P B 2
C29 C 0.7183(10) 0.3739(8) 0.5414(6) 0.084(3) Uani 1 1 d D U . . .
C30 C 0.7686(16) 0.3118(11) 0.5769(7) 0.134(7) Uani 1 1 d D U . . .
H30A H 0.740548 0.258059 0.567525 0.202 Uiso 1 1 calc R U . . .
H30B H 0.763463 0.324654 0.614356 0.202 Uiso 1 1 calc R U . . .
H30C H 0.835516 0.311185 0.572453 0.202 Uiso 1 1 calc R U . . .
C31 C 0.7555(13) 0.4553(10) 0.5506(6) 0.084(4) Uani 1 1 d D U . . .
H31A H 0.824877 0.453404 0.556072 0.126 Uiso 1 1 calc R U . . .
H31B H 0.734358 0.478288 0.582708 0.126 Uiso 1 1 calc R U . . .
H31C H 0.732634 0.489681 0.519369 0.126 Uiso 1 1 calc R U . . .
C32 C 0.6145(13) 0.3641(12) 0.5391(7) 0.115(5) Uani 1 1 d D U . . .
H32A H 0.581328 0.393684 0.507774 0.173 Uiso 1 1 calc R U . . .
H32B H 0.595555 0.386268 0.571981 0.173 Uiso 1 1 calc R U . . .
H32C H 0.598041 0.306014 0.535863 0.173 Uiso 1 1 calc R U . . .
C41 C 0.8263(9) 0.7596(8) 0.3448(6) 0.069(3) Uani 1 1 d . . . . .
C42 C 0.7682(11) 0.7843(13) 0.2928(6) 0.101(5) Uani 1 1 d . . . . .
H42A H 0.758488 0.736981 0.268733 0.152 Uiso 1 1 calc R U . . .
H42B H 0.801204 0.827413 0.276063 0.152 Uiso 1 1 calc R U . . .
H42C H 0.706728 0.804807 0.299574 0.152 Uiso 1 1 calc R U . . .
C43 C 0.9039(9) 0.7007(11) 0.3338(7) 0.091(4) Uani 1 1 d . . . . .
H43A H 0.934019 0.676195 0.367809 0.137 Uiso 1 1 calc R U . . .
H43B H 0.951458 0.730525 0.317373 0.137 Uiso 1 1 calc R U . . .
H43C H 0.876051 0.657526 0.309327 0.137 Uiso 1 1 calc R U . . .
C44 C 0.8744(10) 0.8342(9) 0.3808(7) 0.089(4) Uani 1 1 d . . . . .
H44A H 0.825238 0.872694 0.387791 0.134 Uiso 1 1 calc R U . . .
H44B H 0.919562 0.862282 0.361572 0.134 Uiso 1 1 calc R U . . .
H44C H 0.907747 0.813041 0.415089 0.134 Uiso 1 1 calc R U . . .
C46 C 0.5487(10) 0.9320(7) 0.3559(5) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.605128 0.941808 0.339115 0.101 Uiso 1 1 calc R U . . .
H46B H 0.522803 0.984447 0.365590 0.101 Uiso 1 1 calc R U . . .
H46C H 0.501022 0.903119 0.330488 0.101 Uiso 1 1 calc R U . . .
C47 C 0.6210(10) 0.9328(7) 0.4505(5) 0.069(3) Uani 1 1 d . . . . .
H47A H 0.651403 0.897817 0.479882 0.104 Uiso 1 1 calc R U . . .
H47B H 0.573191 0.967140 0.463563 0.104 Uiso 1 1 calc R U . . .
H47C H 0.668855 0.967622 0.437964 0.104 Uiso 1 1 calc R U . . .
C48 C 0.4947(7) 0.8298(7) 0.4173(5) 0.058(3) Uani 1 1 d . . . . .
H48A H 0.472502 0.794928 0.386209 0.087 Uiso 1 1 calc R U . . .
H48B H 0.442803 0.865184 0.424565 0.087 Uiso 1 1 calc R U . . .
H48C H 0.515851 0.795568 0.448864 0.087 Uiso 1 1 calc R U . . .
C49 C 0.8000(6) 0.7268(5) 0.5231(4) 0.048(2) Uani 1 1 d . . . . .
C50 C 0.8473(8) 0.6514(7) 0.5031(6) 0.073(3) Uani 1 1 d . . . . .
H50A H 0.805477 0.627599 0.472375 0.109 Uiso 1 1 calc R U . . .
H50B H 0.859194 0.611002 0.532144 0.109 Uiso 1 1 calc R U . . .
H50C H 0.907436 0.667186 0.491961 0.109 Uiso 1 1 calc R U . . .
C51 C 0.8702(9) 0.7806(8) 0.5567(5) 0.071(3) Uani 1 1 d . . . . .
H51A H 0.920918 0.795110 0.536325 0.107 Uiso 1 1 calc R U . . .
H51B H 0.897281 0.751467 0.589588 0.107 Uiso 1 1 calc R U . . .
H51C H 0.838591 0.830365 0.566223 0.107 Uiso 1 1 calc R U . . .
C52 C 0.7217(7) 0.6967(8) 0.5531(4) 0.052(3) Uani 1 1 d . . . . .
H52A H 0.687407 0.743712 0.564590 0.078 Uiso 1 1 calc R U . . .
H52B H 0.749758 0.665146 0.584684 0.078 Uiso 1 1 calc R U . . .
H52C H 0.677752 0.662023 0.529163 0.078 Uiso 1 1 calc R U . . .
N3 N 0.000000 0.0427(15) 0.500000 0.143(8) Uani 1 2 d DS TU P . .
C61 C 0.0778(17) -0.0063(15) 0.4812(12) 0.166(8) Uani 1 1 d D U . . .
H61A H 0.048566 -0.048084 0.455363 0.199 Uiso 1 1 calc R U . . .
H61B H 0.113279 -0.035395 0.512559 0.199 Uiso 1 1 calc R U . . .
C62 C 0.1480(11) 0.0437(12) 0.4544(7) 0.118(6) Uani 1 1 d D U . . .
H62A H 0.110227 0.078992 0.427160 0.142 Uiso 1 1 calc R U . . .
H62B H 0.181743 0.080423 0.482318 0.142 Uiso 1 1 calc R U . . .
C63 C 0.2194(14) 0.0042(14) 0.4283(8) 0.138(7) Uani 1 1 d D U . . .
H63A H 0.186943 -0.017784 0.393587 0.165 Uiso 1 1 calc R U . . .
H63B H 0.243252 -0.043381 0.450758 0.165 Uiso 1 1 calc R U . . .
C64 C 0.3023(12) 0.0499(16) 0.4170(6) 0.133(7) Uani 1 1 d D U . . .
H64A H 0.342794 0.013799 0.399346 0.199 Uiso 1 1 calc R U . . .
H64B H 0.281463 0.096047 0.393262 0.199 Uiso 1 1 calc R U . . .
H64C H 0.338140 0.070282 0.450808 0.199 Uiso 1 1 calc R U . . .
C65 C -0.0384(18) 0.1048(15) 0.4571(9) 0.159(8) Uani 1 1 d D U . . .
H65A H 0.014415 0.134099 0.444296 0.191 Uiso 1 1 calc R U . . .
H65B H -0.078671 0.145354 0.472011 0.191 Uiso 1 1 calc R U . . .
C66 C -0.0971(12) 0.0579(16) 0.4103(8) 0.142(6) Uani 1 1 d D U . . .
H66A H -0.154340 0.035201 0.422486 0.170 Uiso 1 1 calc R U . . .
H66B H -0.059200 0.011507 0.399987 0.170 Uiso 1 1 calc R U . . .
C67 C -0.1274(16) 0.1128(14) 0.3605(8) 0.145(7) Uani 1 1 d D U . . .
H67A H -0.070216 0.133325 0.347100 0.174 Uiso 1 1 calc R U . . .
H67B H -0.162779 0.160614 0.371082 0.174 Uiso 1 1 calc R U . . .
C68 C -0.1904(13) 0.066(2) 0.3147(8) 0.154(7) Uani 1 1 d D U . . .
H68A H -0.208310 0.102202 0.283894 0.230 Uiso 1 1 calc R U . . .
H68B H -0.155166 0.018971 0.303693 0.230 Uiso 1 1 calc R U . . .
H68C H -0.247667 0.046242 0.327658 0.230 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
U1A N1 2.032(2) . ?
U1A O41 2.045(9) . ?
U1A O21 2.168(7) . ?
U1A O1 2.242(5) . ?
U1A U1A 4.063(5) 2_656 ?
U1B O1 1.987(5) . ?
U1B N1 2.067(2) . ?
U1B O21 2.171(7) . ?
U1B O41 2.299(9) . ?
Si1 O1 1.566(5) . ?
Si1 O2 1.596(6) . ?
Si1 O3 1.622(7) . ?
Si1 O4 1.703(9) . ?
Si2 O24 1.600(9) . ?
Si2 O21 1.604(6) . ?
Si2 O23 1.638(7) . ?
Si2 O22 1.658(7) . ?
Si3 O41 1.557(9) . ?
Si3 O43 1.610(6) . ?
Si3 O44 1.616(10) . ?
Si3 O42 1.622(8) . ?
O2 C1 1.422(8) . ?
O3 C5 1.479(13) . ?
O4 C9 1.416(16) . ?
O22 C21 1.408(11) . ?
O23 C25 1.434(14) . ?
O24 C29 1.549(19) . ?
O42 C41 1.386(14) . ?
O43 C2 1.473(10) . ?
O44 C49 1.442(12) . ?
C1 C3 1.467(15) . ?
C1 C4 1.485(12) . ?
C1 C3AA 1.611(19) . ?
C2 C47 1.480(14) . ?
C2 C48 1.490(12) . ?
C2 C46 1.499(13) . ?
C5 C6 1.497(17) . ?
C5 C7 1.504(16) . ?
C5 C8 1.522(19) . ?
C9 C12 1.49(2) . ?
C9 C10 1.52(2) . ?
C9 C11 1.566(18) . ?
C21 C23 1.516(18) . ?
C21 C24 1.523(17) . ?
C21 C22 1.548(17) . ?
C25 C27B 1.47(2) . ?
C25 C27A 1.480(17) . ?
C25 C26B 1.50(2) . ?
C25 C28B 1.50(2) . ?
C25 C28A 1.505(18) . ?
C25 C26A 1.552(19) . ?
C29 C31 1.439(16) . ?
C29 C30 1.464(15) . ?
C29 C32 1.484(17) . ?
C41 C42 1.49(2) . ?
C41 C43 1.526(19) . ?
C41 C44 1.61(2) . ?
C49 C51 1.493(15) . ?
C49 C52 1.526(13) . ?
C49 C50 1.529(15) . ?
N3 C61 1.51(2) 2_556 ?
N3 C61 1.51(2) . ?
N3 C65 1.52(2) . ?
N3 C65 1.52(2) 2_556 ?
C61 C62 1.530(18) . ?
C62 C63 1.450(17) . ?
C63 C64 1.466(19) . ?
C65 C66 1.539(18) . ?
C66 C67 1.548(19) . ?
C67 C68 1.551(19) . ?

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
N1 U1A O41 113.0(6) . . ?
N1 U1A O21 106.7(6) . . ?
O41 U1A O21 111.5(2) . . ?
N1 U1A O1 110.78(18) . . ?
O41 U1A O1 109.2(4) . . ?
O21 U1A O1 105.4(4) . . ?
N1 U1A U1A 1.3(6) . 2_656 ?
O41 U1A U1A 111.9(3) . 2_656 ?
O21 U1A U1A 107.9(2) . 2_656 ?
O1 U1A U1A 110.80(18) . 2_656 ?
O1 U1B N1 120.5(2) . . ?
O1 U1B O21 115.1(4) . . ?
N1 U1B O21 105.4(5) . . ?
O1 U1B O41 109.1(4) . . ?
N1 U1B O41 102.2(5) . . ?
O21 U1B O41 102.4(2) . . ?
O1 Si1 O2 109.8(3) . . ?
O1 Si1 O3 116.4(4) . . ?
O2 Si1 O3 113.6(5) . . ?
O1 Si1 O4 111.5(6) . . ?
O2 Si1 O4 103.2(5) . . ?
O3 Si1 O4 101.3(4) . . ?
O24 Si2 O21 115.3(5) . . ?
O24 Si2 O23 106.0(5) . . ?
O21 Si2 O23 115.5(4) . . ?
O24 Si2 O22 111.3(5) . . ?
O21 Si2 O22 104.9(4) . . ?
O23 Si2 O22 103.3(4) . . ?
O41 Si3 O43 114.7(4) . . ?
O41 Si3 O44 111.2(4) . . ?
O43 Si3 O44 109.5(4) . . ?
O41 Si3 O42 104.0(5) . . ?
O43 Si3 O42 104.3(4) . . ?
O44 Si3 O42 112.9(5) . . ?
Si1 O1 U1B 173.8(4) . . ?
Si1 O1 U1A 171.4(5) . . ?
C1 O2 Si1 135.2(5) . . ?
C5 O3 Si1 127.0(6) . . ?
C9 O4 Si1 132.2(8) . . ?
Si2 O21 U1A 172.7(5) . . ?
Si2 O21 U1B 169.9(5) . . ?
C21 O22 Si2 131.2(6) . . ?
C25 O23 Si2 130.7(7) . . ?
C29 O24 Si2 129.5(8) . . ?
Si3 O41 U1A 179.0(6) . . ?
Si3 O41 U1B 176.1(5) . . ?
C41 O42 Si3 133.6(9) . . ?
C2 O43 Si3 131.8(5) . . ?
C49 O44 Si3 133.4(7) . . ?
U1A N1 U1A 177.3(11) 2_656 . ?
U1A N1 U1B 8.68(10) 2_656 2_656 ?
U1A N1 U1B 172.2(2) . 2_656 ?
U1B N1 U1B 174.4(11) 2_656 . ?
O2 C1 C3 108.3(8) . . ?
O2 C1 C4 114.1(7) . . ?
C3 C1 C4 115.7(11) . . ?
O2 C1 C3AA 102.2(10) . . ?
C3 C1 C3AA 109.6(9) . . ?
C4 C1 C3AA 106.0(10) . . ?
O43 C2 C47 107.2(8) . . ?
O43 C2 C48 108.9(7) . . ?
C47 C2 C48 115.7(9) . . ?
O43 C2 C46 101.7(8) . . ?
C47 C2 C46 110.1(9) . . ?
C48 C2 C46 112.2(9) . . ?
O3 C5 C6 112.3(9) . . ?
O3 C5 C7 98.3(10) . . ?
C6 C5 C7 116.2(12) . . ?
O3 C5 C8 106.8(11) . . ?
C6 C5 C8 108.1(12) . . ?
C7 C5 C8 114.5(11) . . ?
O4 C9 C12 105.9(13) . . ?
O4 C9 C10 116.1(11) . . ?
C12 C9 C10 109.6(13) . . ?
O4 C9 C11 109.0(11) . . ?
C12 C9 C11 104.2(12) . . ?
C10 C9 C11 111.2(13) . . ?
O22 C21 C23 109.0(10) . . ?
O22 C21 C24 112.2(9) . . ?
C23 C21 C24 111.8(10) . . ?
O22 C21 C22 107.2(9) . . ?
C23 C21 C22 109.1(11) . . ?
C24 C21 C22 107.3(11) . . ?
O23 C25 C27B 111.6(19) . . ?
O23 C25 C27A 108.2(11) . . ?
O23 C25 C26B 95.4(18) . . ?
C27B C25 C26B 113.4(16) . . ?
O23 C25 C28B 113.6(18) . . ?
C27B C25 C28B 111.8(16) . . ?
C26B C25 C28B 110.1(15) . . ?
O23 C25 C28A 116.9(13) . . ?
C27A C25 C28A 111.4(12) . . ?
O23 C25 C26A 104.4(12) . . ?
C27A C25 C26A 107.8(13) . . ?
C28A C25 C26A 107.6(12) . . ?
C31 C29 C30 114.2(14) . . ?
C31 C29 C32 116.6(15) . . ?
C30 C29 C32 110.0(14) . . ?
C31 C29 O24 103.8(11) . . ?
C30 C29 O24 105.1(13) . . ?
C32 C29 O24 105.9(12) . . ?
O42 C41 C42 110.4(11) . . ?
O42 C41 C43 107.2(11) . . ?
C42 C41 C43 109.5(13) . . ?
O42 C41 C44 105.9(11) . . ?
C42 C41 C44 114.7(13) . . ?
C43 C41 C44 108.8(11) . . ?
O44 C49 C51 107.6(8) . . ?
O44 C49 C52 109.3(8) . . ?
C51 C49 C52 112.9(10) . . ?
O44 C49 C50 107.8(10) . . ?
C51 C49 C50 111.7(9) . . ?
C52 C49 C50 107.3(9) . . ?
C61 N3 C61 116(2) 2_556 . ?
C61 N3 C65 112.1(14) 2_556 . ?
C61 N3 C65 109.6(14) . . ?
C61 N3 C65 109.6(14) 2_556 2_556 ?
C61 N3 C65 112.1(14) . 2_556 ?
C65 N3 C65 96(2) . 2_556 ?
N3 C61 C62 114.9(17) . . ?
C63 C62 C61 121.3(18) . . ?
C62 C63 C64 120.6(19) . . ?
N3 C65 C66 107.6(16) . . ?
C65 C66 C67 112.3(18) . . ?
C66 C67 C68 111.6(18) . . ?

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
O1 Si1 O2 C1 170.6(13) . . . . ?
O3 Si1 O2 C1 -57.1(14) . . . . ?
O4 Si1 O2 C1 51.7(14) . . . . ?
O1 Si1 O3 C5 42.5(11) . . . . ?
O2 Si1 O3 C5 -86.5(9) . . . . ?
O4 Si1 O3 C5 163.5(9) . . . . ?
O1 Si1 O4 C9 84.4(11) . . . . ?
O2 Si1 O4 C9 -157.8(11) . . . . ?
O3 Si1 O4 C9 -40.0(11) . . . . ?
O24 Si2 O21 U1B -88(3) . . . . ?
O23 Si2 O21 U1B 147(3) . . . . ?
O22 Si2 O21 U1B 34(3) . . . . ?
O24 Si2 O22 C21 -64.1(11) . . . . ?
O21 Si2 O22 C21 170.6(9) . . . . ?
O23 Si2 O22 C21 49.2(10) . . . . ?
O24 Si2 O23 C25 -69.1(11) . . . . ?
O21 Si2 O23 C25 59.9(12) . . . . ?
O22 Si2 O23 C25 173.8(10) . . . . ?
O21 Si2 O24 C29 33.8(11) . . . . ?
O23 Si2 O24 C29 162.9(9) . . . . ?
O22 Si2 O24 C29 -85.4(10) . . . . ?
O41 Si3 O42 C41 159.5(12) . . . . ?
O43 Si3 O42 C41 38.9(14) . . . . ?
O44 Si3 O42 C41 -79.9(13) . . . . ?
O41 Si3 O43 C2 64.6(9) . . . . ?
O44 Si3 O43 C2 -61.2(8) . . . . ?
O42 Si3 O43 C2 177.6(8) . . . . ?
O41 Si3 O44 C49 36.7(12) . . . . ?
O43 Si3 O44 C49 164.5(9) . . . . ?
O42 Si3 O44 C49 -79.7(11) . . . . ?
Si1 O2 C1 C3 160.6(11) . . . . ?
Si1 O2 C1 C4 30(2) . . . . ?
Si1 O2 C1 C3AA -83.8(13) . . . . ?
Si3 O43 C2 C47 73.9(10) . . . . ?
Si3 O43 C2 C48 -51.9(10) . . . . ?
Si3 O43 C2 C46 -170.5(7) . . . . ?
Si1 O3 C5 C6 35.9(14) . . . . ?
Si1 O3 C5 C7 158.7(8) . . . . ?
Si1 O3 C5 C8 -82.4(12) . . . . ?
Si1 O4 C9 C12 -162.9(10) . . . . ?
Si1 O4 C9 C10 75.2(14) . . . . ?
Si1 O4 C9 C11 -51.3(16) . . . . ?
Si2 O22 C21 C23 -85.8(12) . . . . ?
Si2 O22 C21 C24 38.6(15) . . . . ?
Si2 O22 C21 C22 156.2(10) . . . . ?
Si2 O23 C25 C27B -147.4(18) . . . . ?
Si2 O23 C25 C27A 153.3(13) . . . . ?
Si2 O23 C25 C26B 94.8(17) . . . . ?
Si2 O23 C25 C28B -20(2) . . . . ?
Si2 O23 C25 C28A 26.6(18) . . . . ?
Si2 O23 C25 C26A -92.1(14) . . . . ?
Si2 O24 C29 C31 -83.7(14) . . . . ?
Si2 O24 C29 C30 156.1(12) . . . . ?
Si2 O24 C29 C32 39.6(14) . . . . ?
Si3 O42 C41 C42 -84.1(17) . . . . ?
Si3 O42 C41 C43 156.6(11) . . . . ?
Si3 O42 C41 C44 40.6(17) . . . . ?
Si3 O44 C49 C51 160.8(9) . . . . ?
Si3 O44 C49 C52 -76.2(13) . . . . ?
Si3 O44 C49 C50 40.2(13) . . . . ?
C61 N3 C61 C62 171(3) 2_556 . . . ?
C65 N3 C61 C62 43(3) . . . . ?
C65 N3 C61 C62 -62(3) 2_556 . . . ?
N3 C61 C62 C63 -172.2(17) . . . . ?
C61 C62 C63 C64 -162(2) . . . . ?
C61 N3 C65 C66 -57(2) 2_556 . . . ?
C61 N3 C65 C66 73(2) . . . . ?
C65 N3 C65 C66 -171(2) 2_556 . . . ?
N3 C65 C66 C67 -171.4(15) . . . . ?
C65 C66 C67 C68 -177.3(17) . . . . ?

_refine_diff_density_max         1.659
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_ctp290_3
_database_code_depnum_ccdc_archive 'CCDC 1913260'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT971_ctp290_3            
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From U5              3.33 eA-3  
RESPONSE: This sort of residual density is quite common in structures
          containing Uranium atoms. Absorption correction was applied
		  and this residual density is not certainly due to wrongly
		  assigned atom types or caused by unaccounted for twinning.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H108 N6 O3 Si12 U3'
_chemical_formula_sum            'C36 H108 N6 O3 Si12 U3'
_chemical_formula_weight         1724.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H108 N6 O3 Si12 U3'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4529(4)
_cell_length_b                   21.7100(6)
_cell_length_c                   26.8860(7)
_cell_angle_alpha                83.801(2)
_cell_angle_beta                 78.048(3)
_cell_angle_gamma                78.888(3)
_cell_volume                     6960.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12970
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.4680
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.660
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0248
0 -1 -2 0.0267
-1 -2 -1 0.0259
-5 1 -5 0.0313
-5 -5 2 0.0132
0 -1 1 0.0257
-1 1 1 0.0332
5 5 1 0.0214
0 5 -3 0.0280
5 -5 4 0.0374

_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
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 2.0001 -0.1249 -0.0432 0.0197
0.0000 -1.0000 -2.0001 0.1249 0.0432 -0.0197
-1.0000 -2.0000 -1.0000 0.0263 0.1643 -0.0518
-5.0000 1.0000 -4.9996 -0.0560 0.4990 0.4461
-5.0000 -5.0000 2.0001 -0.3313 0.6264 -0.0938
0.0000 -1.0000 1.0000 -0.0369 0.0224 -0.0863
-1.0000 1.0000 1.0001 -0.1327 0.0625 0.0961
5.0000 5.0000 0.9999 0.1695 -0.6472 0.0272
-0.0000 5.0000 -2.9998 0.0766 -0.1258 0.3870
5.0000 -5.0000 3.9995 0.1780 -0.3748 -0.6803

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.685
_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 0.999
_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   -115.00 -19.00   1.00   10.00    --  -43.01 -57.00-120.00   96
  2  ω    -69.00  27.00   1.00   10.00    --  -43.01  57.00  30.00   96
  3  ω    -70.00  20.00   1.00   10.00    --  -43.01  57.00-180.00   90
  4  ω     67.00  94.00   1.00   10.00    --   43.01-125.00-180.00   27
  5  ω      9.00  36.00   1.00   10.00    --   43.01 -99.00  90.00   27
  6  ω     33.00  77.00   1.00   40.00    --  105.68 -61.00-150.00   44
  7  ω     44.00 130.00   1.00   40.00    --  105.68 -45.00  90.00   86
  8  ω     62.00  89.00   1.00   40.00    --  105.68 -77.00   0.00   27
  9  ω     24.00 109.00   1.00   40.00    --  105.68 -94.00 -60.00   85
 10  ω     23.00  69.00   1.00   40.00    --  105.68 -94.00  90.00   46
 11  ω    113.00 146.00   1.00   40.00    --  105.68  77.00 150.00   33
 12  ω    125.00 151.00   1.00   40.00    --  105.68 125.00   0.00   26
 13  ω     23.00  73.00   1.00   40.00    --  105.68 -93.00 131.00   50
 14  ω     35.00 132.00   1.00   40.00    --  105.68 -45.00 -90.00   97
 15  ω     79.00 118.00   1.00   40.00    --  105.68-125.00 120.00   39
 16  ω    113.00 138.00   1.00   40.00    --  105.68 -77.00   0.00   25
 17  ω     55.00 107.00   1.00   40.00    --  105.68 -94.00-150.00   52
 18  ω     74.00 117.00   1.00   40.00    --  105.68-125.00-150.00   43
 19  ω     19.00 178.00   1.00   40.00    --  105.68   0.00 -30.00  159
;
_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      0.0617120000
_diffrn_orient_matrix_UB_12      -0.0170227000
_diffrn_orient_matrix_UB_13      -0.0539166000
_diffrn_orient_matrix_UB_21      -0.0987368000
_diffrn_orient_matrix_UB_22      -0.0293091000
_diffrn_orient_matrix_UB_23      -0.0069253000
_diffrn_orient_matrix_UB_31      -0.0542127000
_diffrn_orient_matrix_UB_32      0.0640883000
_diffrn_orient_matrix_UB_33      -0.0221979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17835
_reflns_number_total             24554
_reflns_odcompleteness_completeness 99.91
_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.
 
 _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 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.294
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         24554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      0.994
_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)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C105(H10M,H10N,H10O), C106(H10P,
 H10Q,H10R), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I),
 C114(H11J,H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C121(H12A,
 H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C124(H12J,H12K,H12L),
 C125(H12M,H12N,H12O), C126(H12P,H12Q,H12R)
;
_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 0.73039(3) 0.75381(2) 0.22616(2) 0.03077(7) Uani 1 1 d . . . . .
U2 U 0.78947(2) 0.66232(2) 0.35812(2) 0.02484(7) Uani 1 1 d . . . . .
U3 U 0.63816(3) 0.84137(2) 0.35490(2) 0.02708(7) Uani 1 1 d . . . . .
Si1 Si 0.4676(2) 0.73066(14) 0.20535(11) 0.0432(7) Uani 1 1 d . . . . .
Si2 Si 0.6761(2) 0.66086(13) 0.14515(10) 0.0367(6) Uani 1 1 d . . . . .
Si3 Si 0.7957(3) 0.86633(15) 0.13290(11) 0.0458(7) Uani 1 1 d . . . . .
Si4 Si 0.9953(3) 0.76795(14) 0.14649(12) 0.0459(7) Uani 1 1 d . . . . .
Si5 Si 0.6259(3) 0.54223(13) 0.36200(11) 0.0409(6) Uani 1 1 d . . . . .
Si6 Si 0.6763(2) 0.57846(13) 0.45976(10) 0.0384(6) Uani 1 1 d . . . . .
Si7 Si 1.0418(2) 0.57200(12) 0.35108(10) 0.0347(6) Uani 1 1 d . . . . .
Si8 Si 1.0361(2) 0.69727(11) 0.39023(9) 0.0275(5) Uani 1 1 d . . . . .
Si9 Si 0.3898(2) 0.92993(12) 0.36586(9) 0.0339(6) Uani 1 1 d . . . . .
Si10 Si 0.3805(2) 0.80286(12) 0.42515(10) 0.0389(6) Uani 1 1 d . . . . .
Si11 Si 0.8526(2) 0.92814(13) 0.32374(10) 0.0388(6) Uani 1 1 d . . . . .
Si12 Si 0.7156(2) 0.93832(11) 0.43008(9) 0.0307(5) Uani 1 1 d . . . . .
O1 O 0.7883(6) 0.6870(3) 0.2798(2) 0.0375(15) Uani 1 1 d . . . . .
O2 O 0.7014(5) 0.7503(3) 0.3819(2) 0.0323(14) Uani 1 1 d . . . . .
O3 O 0.6555(6) 0.8227(3) 0.2789(2) 0.0358(15) Uani 1 1 d . . . . .
N1 N 0.6114(6) 0.7113(4) 0.1914(3) 0.0295(16) Uani 1 1 d . . . . .
N2 N 0.8554(7) 0.7966(4) 0.1640(3) 0.0332(17) Uani 1 1 d . . . . .
N3 N 0.6859(6) 0.5876(3) 0.3943(3) 0.0292(16) Uani 1 1 d . . . . .
N4 N 0.9692(6) 0.6459(3) 0.3679(3) 0.0276(15) Uani 1 1 d . . . . .
N5 N 0.4526(7) 0.8566(3) 0.3872(3) 0.0310(17) Uani 1 1 d . . . . .
N6 N 0.7453(6) 0.9080(3) 0.3716(3) 0.0254(15) Uani 1 1 d . . . . .
C1 C 0.4192(10) 0.8003(6) 0.2438(5) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.337512 0.808418 0.252187 0.088 Uiso 1 1 calc GR . . . .
H1B H 0.445337 0.837098 0.224126 0.088 Uiso 1 1 calc GR . . . .
H1C H 0.449096 0.792236 0.275264 0.088 Uiso 1 1 calc GR . . . .
C2 C 0.4034(11) 0.6649(7) 0.2428(6) 0.072(4) Uani 1 1 d . . . . .
H2A H 0.322021 0.675984 0.247510 0.108 Uiso 1 1 calc GR . . . .
H2B H 0.425568 0.657626 0.276144 0.108 Uiso 1 1 calc GR . . . .
H2C H 0.428947 0.626576 0.224373 0.108 Uiso 1 1 calc GR . . . .
C3 C 0.4054(12) 0.7513(8) 0.1460(5) 0.081(5) Uani 1 1 d . . . . .
H3A H 0.439953 0.784677 0.125059 0.122 Uiso 1 1 calc GR . . . .
H3B H 0.324932 0.765871 0.155704 0.122 Uiso 1 1 calc GR . . . .
H3C H 0.419176 0.713957 0.126574 0.122 Uiso 1 1 calc GR . . . .
C4 C 0.6068(10) 0.5931(6) 0.1441(5) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.593487 0.571997 0.178334 0.089 Uiso 1 1 calc GR . . . .
H4B H 0.654637 0.563393 0.120355 0.089 Uiso 1 1 calc GR . . . .
H4C H 0.535479 0.607931 0.132957 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.8203(9) 0.6269(5) 0.1578(4) 0.046(3) Uani 1 1 d . . . . .
H5A H 0.862470 0.661022 0.156338 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.859035 0.597528 0.131958 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.814261 0.604565 0.191671 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.6933(11) 0.7027(7) 0.0803(4) 0.065(4) Uani 1 1 d . . . . .
H6A H 0.619808 0.720576 0.072343 0.098 Uiso 1 1 calc GR . . . .
H6B H 0.733546 0.672893 0.054977 0.098 Uiso 1 1 calc GR . . . .
H6C H 0.735716 0.736560 0.079421 0.098 Uiso 1 1 calc GR . . . .
C21 C 0.8312(12) 0.8678(6) 0.0630(5) 0.063(3) Uani 1 1 d . . . . .
H21A H 0.909660 0.871852 0.051551 0.094 Uiso 1 1 calc GR . . . .
H21B H 0.783925 0.903653 0.048402 0.094 Uiso 1 1 calc GR . . . .
H21C H 0.818891 0.828640 0.051855 0.094 Uiso 1 1 calc GR . . . .
C22 C 0.6418(10) 0.8729(6) 0.1516(5) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.619170 0.836067 0.141357 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.605504 0.911155 0.134710 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.619571 0.874837 0.188656 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.8323(14) 0.9394(6) 0.1523(5) 0.073(4) Uani 1 1 d . . . . .
H23A H 0.796492 0.946107 0.187842 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.806137 0.975775 0.130292 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.913375 0.934349 0.148953 0.109 Uiso 1 1 calc GR . . . .
C24 C 1.0289(12) 0.7292(6) 0.0839(5) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.971019 0.704895 0.082671 0.100 Uiso 1 1 calc GR . . . .
H24B H 1.101288 0.701076 0.081118 0.100 Uiso 1 1 calc GR . . . .
H24C H 1.031892 0.761641 0.055551 0.100 Uiso 1 1 calc GR . . . .
C25 C 1.0853(11) 0.8298(6) 0.1369(7) 0.073(4) Uani 1 1 d . . . . .
H25A H 1.073526 0.851040 0.168439 0.109 Uiso 1 1 calc GR . . . .
H25B H 1.065559 0.860671 0.109372 0.109 Uiso 1 1 calc GR . . . .
H25C H 1.163754 0.810136 0.127806 0.109 Uiso 1 1 calc GR . . . .
C26 C 1.0411(10) 0.7083(7) 0.1970(5) 0.063(4) Uani 1 1 d . . . . .
H26A H 0.998318 0.673977 0.201423 0.095 Uiso 1 1 calc GR . . . .
H26B H 1.028386 0.728227 0.229205 0.095 Uiso 1 1 calc GR . . . .
H26C H 1.120688 0.691377 0.186795 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.6579(12) 0.5630(6) 0.2921(5) 0.063(3) Uani 1 1 d . . . . .
H31A H 0.635244 0.608482 0.285442 0.095 Uiso 1 1 calc GR . . . .
H31B H 0.617166 0.540465 0.274726 0.095 Uiso 1 1 calc GR . . . .
H31C H 0.738174 0.551147 0.279453 0.095 Uiso 1 1 calc GR . . . .
C32 C 0.4726(10) 0.5511(6) 0.3809(5) 0.057(3) Uani 1 1 d . . . . .
H32A H 0.452506 0.539078 0.417367 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.445190 0.523853 0.361358 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.438762 0.594995 0.373970 0.085 Uiso 1 1 calc GR . . . .
C33 C 0.6819(12) 0.4558(5) 0.3704(5) 0.060(3) Uani 1 1 d . . . . .
H33A H 0.763343 0.449276 0.366048 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.661270 0.433628 0.344918 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.650472 0.439488 0.404646 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.7419(11) 0.4991(6) 0.4833(5) 0.061(3) Uani 1 1 d . . . . .
H34A H 0.812090 0.485049 0.460024 0.092 Uiso 1 1 calc GR . . . .
H34B H 0.691295 0.469236 0.484921 0.092 Uiso 1 1 calc GR . . . .
H34C H 0.756930 0.501293 0.517400 0.092 Uiso 1 1 calc GR . . . .
C35 C 0.5300(11) 0.5970(7) 0.4964(4) 0.064(4) Uani 1 1 d . . . . .
H35A H 0.494996 0.639037 0.484800 0.096 Uiso 1 1 calc GR . . . .
H35B H 0.531104 0.595974 0.532824 0.096 Uiso 1 1 calc GR . . . .
H35C H 0.487301 0.565789 0.490735 0.096 Uiso 1 1 calc GR . . . .
C36 C 0.7543(10) 0.6365(6) 0.4774(3) 0.046(3) Uani 1 1 d . . . . .
H36A H 0.829731 0.631442 0.456774 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.758747 0.628925 0.513617 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.714971 0.679426 0.471132 0.069 Uiso 1 1 calc GR . . . .
C41 C 0.9513(9) 0.5386(5) 0.3168(4) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.878791 0.536866 0.339153 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.987386 0.495998 0.307586 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.940522 0.565354 0.285877 0.061 Uiso 1 1 calc GR . . . .
C42 C 1.1775(10) 0.5730(6) 0.3067(6) 0.064(4) Uani 1 1 d . . . . .
H42A H 1.164617 0.595659 0.274292 0.096 Uiso 1 1 calc GR . . . .
H42B H 1.214988 0.529719 0.300572 0.096 Uiso 1 1 calc GR . . . .
H42C H 1.224566 0.594189 0.321725 0.096 Uiso 1 1 calc GR . . . .
C43 C 1.0650(12) 0.5166(5) 0.4075(5) 0.061(4) Uani 1 1 d . . . . .
H43A H 0.992966 0.512450 0.429461 0.092 Uiso 1 1 calc GR . . . .
H43B H 1.110874 0.532994 0.426740 0.092 Uiso 1 1 calc GR . . . .
H43C H 1.103195 0.475320 0.396025 0.092 Uiso 1 1 calc GR . . . .
C44 C 0.9331(8) 0.7621(4) 0.4217(4) 0.037(2) Uani 1 1 d . . . . .
H44A H 0.895205 0.788369 0.396298 0.055 Uiso 1 1 calc GR . . . .
H44B H 0.971629 0.787803 0.437484 0.055 Uiso 1 1 calc GR . . . .
H44C H 0.878026 0.744295 0.447985 0.055 Uiso 1 1 calc GR . . . .
C45 C 1.1196(9) 0.6584(5) 0.4387(4) 0.045(3) Uani 1 1 d . . . . .
H45A H 1.075245 0.632401 0.463678 0.067 Uiso 1 1 calc GR . . . .
H45B H 1.140088 0.690628 0.456077 0.067 Uiso 1 1 calc GR . . . .
H45C H 1.187325 0.631887 0.421814 0.067 Uiso 1 1 calc GR . . . .
C46 C 1.1311(8) 0.7355(5) 0.3371(4) 0.042(2) Uani 1 1 d . . . . .
H46A H 1.091772 0.750779 0.308935 0.064 Uiso 1 1 calc GR . . . .
H46B H 1.197595 0.704723 0.325111 0.064 Uiso 1 1 calc GR . . . .
H46C H 1.153225 0.771006 0.349707 0.064 Uiso 1 1 calc GR . . . .
C51 C 0.5016(9) 0.9665(5) 0.3199(4) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.561313 0.970008 0.337528 0.064 Uiso 1 1 calc GR . . . .
H51B H 0.469036 1.008447 0.307050 0.064 Uiso 1 1 calc GR . . . .
H51C H 0.532233 0.939907 0.291232 0.064 Uiso 1 1 calc GR . . . .
C52 C 0.2797(10) 0.9303(7) 0.3291(5) 0.061(3) Uani 1 1 d . . . . .
H52A H 0.306224 0.899215 0.303438 0.092 Uiso 1 1 calc GR . . . .
H52B H 0.261572 0.972187 0.312190 0.092 Uiso 1 1 calc GR . . . .
H52C H 0.212959 0.919571 0.352225 0.092 Uiso 1 1 calc GR . . . .
C53 C 0.3311(11) 0.9839(5) 0.4192(4) 0.059(3) Uani 1 1 d . . . . .
H53A H 0.282433 0.962866 0.446380 0.089 Uiso 1 1 calc GR . . . .
H53B H 0.288091 1.022682 0.406160 0.089 Uiso 1 1 calc GR . . . .
H53C H 0.392362 0.994015 0.432745 0.089 Uiso 1 1 calc GR . . . .
C54 C 0.4043(9) 0.7283(5) 0.3925(5) 0.047(3) Uani 1 1 d . . . . .
H54A H 0.380392 0.737404 0.359577 0.071 Uiso 1 1 calc GR . . . .
H54B H 0.361160 0.698548 0.413787 0.071 Uiso 1 1 calc GR . . . .
H54C H 0.483750 0.709953 0.387062 0.071 Uiso 1 1 calc GR . . . .
C55 C 0.2261(11) 0.8306(6) 0.4418(6) 0.068(4) Uani 1 1 d . . . . .
H55A H 0.211049 0.869839 0.459000 0.102 Uiso 1 1 calc GR . . . .
H55B H 0.191517 0.798487 0.464587 0.102 Uiso 1 1 calc GR . . . .
H55C H 0.194946 0.838041 0.410659 0.102 Uiso 1 1 calc GR . . . .
C56 C 0.4286(13) 0.7823(6) 0.4876(5) 0.070(4) Uani 1 1 d . . . . .
H56A H 0.505646 0.759590 0.481503 0.105 Uiso 1 1 calc GR . . . .
H56B H 0.380444 0.755527 0.509641 0.105 Uiso 1 1 calc GR . . . .
H56C H 0.424694 0.820883 0.504139 0.105 Uiso 1 1 calc GR . . . .
C61 C 0.8991(11) 0.8626(6) 0.2793(5) 0.058(3) Uani 1 1 d . . . . .
H61A H 0.970696 0.867705 0.257358 0.086 Uiso 1 1 calc GR . . . .
H61B H 0.843251 0.864024 0.258093 0.086 Uiso 1 1 calc GR . . . .
H61C H 0.907530 0.822024 0.299200 0.086 Uiso 1 1 calc GR . . . .
C62 C 0.8108(12) 1.0023(6) 0.2879(5) 0.070(4) Uani 1 1 d . . . . .
H62A H 0.748592 0.998747 0.271857 0.105 Uiso 1 1 calc GR . . . .
H62B H 0.873888 1.011590 0.261567 0.105 Uiso 1 1 calc GR . . . .
H62C H 0.787368 1.036289 0.311130 0.105 Uiso 1 1 calc GR . . . .
C63 C 0.9826(12) 0.9342(7) 0.3478(6) 0.072(4) Uani 1 1 d . . . . .
H63A H 1.005142 0.895645 0.368361 0.108 Uiso 1 1 calc GR . . . .
H63B H 0.967011 0.970356 0.368735 0.108 Uiso 1 1 calc GR . . . .
H63C H 1.042844 0.939904 0.318742 0.108 Uiso 1 1 calc GR . . . .
C64 C 0.6611(12) 1.0251(5) 0.4254(4) 0.062(4) Uani 1 1 d . . . . .
H64A H 0.592134 1.032916 0.411798 0.093 Uiso 1 1 calc GR . . . .
H64B H 0.716759 1.046590 0.402685 0.093 Uiso 1 1 calc GR . . . .
H64C H 0.645765 1.041093 0.459358 0.093 Uiso 1 1 calc GR . . . .
C65 C 0.8331(11) 0.9277(7) 0.4649(5) 0.071(4) Uani 1 1 d . . . . .
H65A H 0.876739 0.885196 0.460994 0.107 Uiso 1 1 calc GR . . . .
H65B H 0.803509 0.933398 0.501157 0.107 Uiso 1 1 calc GR . . . .
H65C H 0.880993 0.958777 0.450959 0.107 Uiso 1 1 calc GR . . . .
C66 C 0.6088(12) 0.8967(7) 0.4706(4) 0.064(4) Uani 1 1 d . . . . .
H66A H 0.540298 0.906296 0.456602 0.096 Uiso 1 1 calc GR . . . .
H66B H 0.593245 0.910421 0.505280 0.096 Uiso 1 1 calc GR . . . .
H66C H 0.636404 0.851198 0.471290 0.096 Uiso 1 1 calc GR . . . .
U4 U 0.78054(3) 0.75287(2) 0.72623(2) 0.02690(7) Uani 1 1 d . . . . .
U5 U 0.84329(2) 0.65525(2) 0.85463(2) 0.02829(7) Uani 1 1 d . . . . .
U6 U 0.69975(3) 0.83611(2) 0.85732(2) 0.02908(7) Uani 1 1 d . . . . .
Si13 Si 0.5779(3) 0.79534(14) 0.65899(11) 0.0434(7) Uani 1 1 d . . . . .
Si14 Si 0.5993(3) 0.65881(13) 0.69228(10) 0.0414(6) Uani 1 1 d . . . . .
Si15 Si 0.9919(3) 0.83743(13) 0.66176(11) 0.0423(6) Uani 1 1 d . . . . .
Si16 Si 0.9782(3) 0.71643(13) 0.62091(10) 0.0430(7) Uani 1 1 d . . . . .
Si17 Si 0.7937(2) 0.50690(12) 0.86926(10) 0.0361(6) Uani 1 1 d . . . . .
Si18 Si 0.6152(2) 0.59486(13) 0.93400(10) 0.0371(6) Uani 1 1 d . . . . .
Si19 Si 1.1373(2) 0.64366(13) 0.81398(9) 0.0353(6) Uani 1 1 d . . . . .
Si20 Si 1.0447(2) 0.61511(11) 0.92465(9) 0.0295(5) Uani 1 1 d . . . . .
Si21 Si 0.4169(2) 0.83124(14) 0.86315(10) 0.0402(6) Uani 1 1 d . . . . .
Si22 Si 0.4818(2) 0.87687(12) 0.95376(9) 0.0323(5) Uani 1 1 d . . . . .
Si23 Si 0.7338(2) 0.98895(11) 0.83983(9) 0.0307(5) Uani 1 1 d . . . . .
Si24 Si 0.9159(2) 0.90370(13) 0.88532(10) 0.0399(6) Uani 1 1 d . . . . .
O4 O 0.8319(6) 0.6793(3) 0.7788(2) 0.0392(16) Uani 1 1 d . . . . .
O5 O 0.7749(6) 0.7456(3) 0.8797(3) 0.0399(16) Uani 1 1 d . . . . .
O6 O 0.7155(6) 0.8210(3) 0.7814(2) 0.0398(16) Uani 1 1 d . . . . .
N7 N 0.6430(6) 0.7294(4) 0.6899(3) 0.0324(17) Uani 1 1 d . . . . .
N8 N 0.9323(6) 0.7712(3) 0.6662(3) 0.0284(16) Uani 1 1 d . . . . .
N9 N 0.7377(6) 0.5810(3) 0.8893(3) 0.0294(16) Uani 1 1 d . . . . .
N10 N 1.0246(6) 0.6354(3) 0.8630(3) 0.0301(16) Uani 1 1 d . . . . .
N11 N 0.5163(7) 0.8485(3) 0.8935(3) 0.0324(17) Uani 1 1 d . . . . .
N12 N 0.7929(6) 0.9156(3) 0.8615(3) 0.0275(16) Uani 1 1 d . . . . .
C71 C 0.6613(11) 0.8593(5) 0.6568(6) 0.068(4) Uani 1 1 d . . . . .
H71A H 0.660413 0.869181 0.691566 0.102 Uiso 1 1 calc GR . . . .
H71B H 0.628606 0.896935 0.637871 0.102 Uiso 1 1 calc GR . . . .
H71C H 0.738303 0.845028 0.639714 0.102 Uiso 1 1 calc GR . . . .
C72 C 0.5728(14) 0.7854(7) 0.5914(4) 0.081(5) Uani 1 1 d . . . . .
H72A H 0.551588 0.826677 0.574079 0.121 Uiso 1 1 calc GR . . . .
H72B H 0.517850 0.758877 0.590674 0.121 Uiso 1 1 calc GR . . . .
H72C H 0.646447 0.765360 0.574026 0.121 Uiso 1 1 calc GR . . . .
C73 C 0.4354(10) 0.8290(7) 0.6908(6) 0.071(4) Uani 1 1 d . . . . .
H73A H 0.407055 0.866789 0.670747 0.106 Uiso 1 1 calc GR . . . .
H73B H 0.437224 0.840106 0.724950 0.106 Uiso 1 1 calc GR . . . .
H73C H 0.386538 0.797917 0.693541 0.106 Uiso 1 1 calc GR . . . .
C74 C 0.6530(11) 0.6192(6) 0.6307(5) 0.058(3) Uani 1 1 d . . . . .
H74A H 0.631357 0.647964 0.602347 0.087 Uiso 1 1 calc GR . . . .
H74B H 0.621061 0.580969 0.632433 0.087 Uiso 1 1 calc GR . . . .
H74C H 0.734450 0.608096 0.625263 0.087 Uiso 1 1 calc GR . . . .
C75 C 0.4435(12) 0.6668(7) 0.7024(6) 0.073(4) Uani 1 1 d . . . . .
H75A H 0.423582 0.625237 0.702504 0.110 Uiso 1 1 calc GR . . . .
H75B H 0.416027 0.694532 0.674746 0.110 Uiso 1 1 calc GR . . . .
H75C H 0.409703 0.684744 0.735071 0.110 Uiso 1 1 calc GR . . . .
C76 C 0.6494(15) 0.6027(5) 0.7443(5) 0.075(5) Uani 1 1 d . . . . .
H76A H 0.629549 0.561547 0.742608 0.113 Uiso 1 1 calc GR . . . .
H76B H 0.614326 0.619021 0.777504 0.113 Uiso 1 1 calc GR . . . .
H76C H 0.730613 0.598255 0.739943 0.113 Uiso 1 1 calc GR . . . .
C81 C 0.9103(13) 0.8926(7) 0.7085(5) 0.075(4) Uani 1 1 d . . . . .
H81A H 0.839105 0.911006 0.698381 0.112 Uiso 1 1 calc GR . . . .
H81B H 0.951987 0.926051 0.709997 0.112 Uiso 1 1 calc GR . . . .
H81C H 0.896199 0.870011 0.742184 0.112 Uiso 1 1 calc GR . . . .
C82 C 1.1357(13) 0.8184(8) 0.6744(7) 0.087(5) Uani 1 1 d . . . . .
H82A H 1.168295 0.775062 0.666149 0.130 Uiso 1 1 calc GR . . . .
H82B H 1.133943 0.822764 0.710486 0.130 Uiso 1 1 calc GR . . . .
H82C H 1.180876 0.847334 0.653298 0.130 Uiso 1 1 calc GR . . . .
C83 C 1.0000(14) 0.8809(6) 0.5973(5) 0.075(4) Uani 1 1 d . . . . .
H83A H 0.925664 0.890760 0.588650 0.113 Uiso 1 1 calc GR . . . .
H83B H 1.050769 0.854603 0.571848 0.113 Uiso 1 1 calc GR . . . .
H83C H 1.027920 0.920017 0.597811 0.113 Uiso 1 1 calc GR . . . .
C84 C 1.1324(11) 0.7015(7) 0.5977(6) 0.073(4) Uani 1 1 d . . . . .
H84A H 1.151184 0.672207 0.570590 0.110 Uiso 1 1 calc GR . . . .
H84B H 1.169584 0.683173 0.625923 0.110 Uiso 1 1 calc GR . . . .
H84C H 1.157180 0.741258 0.584247 0.110 Uiso 1 1 calc GR . . . .
C85 C 0.9086(14) 0.7392(6) 0.5645(4) 0.073(4) Uani 1 1 d . . . . .
H85A H 0.827663 0.748635 0.576136 0.109 Uiso 1 1 calc GR . . . .
H85B H 0.927260 0.704299 0.542127 0.109 Uiso 1 1 calc GR . . . .
H85C H 0.934620 0.776437 0.545648 0.109 Uiso 1 1 calc GR . . . .
C86 C 0.9392(11) 0.6396(5) 0.6506(5) 0.055(3) Uani 1 1 d . . . . .
H86A H 0.948031 0.610656 0.623902 0.083 Uiso 1 1 calc GR . . . .
H86B H 0.861423 0.646772 0.668567 0.083 Uiso 1 1 calc GR . . . .
H86C H 0.987760 0.621368 0.674751 0.083 Uiso 1 1 calc GR . . . .
C91 C 0.9145(10) 0.5172(5) 0.8150(4) 0.051(3) Uani 1 1 d . . . . .
H91A H 0.886934 0.545067 0.787497 0.077 Uiso 1 1 calc GR . . . .
H91B H 0.949906 0.476102 0.802206 0.077 Uiso 1 1 calc GR . . . .
H91C H 0.969115 0.535689 0.827312 0.077 Uiso 1 1 calc GR . . . .
C92 C 0.6986(11) 0.4663(6) 0.8455(5) 0.057(3) Uani 1 1 d . . . . .
H92A H 0.741800 0.429639 0.827863 0.086 Uiso 1 1 calc GR . . . .
H92B H 0.659689 0.495301 0.821816 0.086 Uiso 1 1 calc GR . . . .
H92C H 0.644027 0.452624 0.874301 0.086 Uiso 1 1 calc GR . . . .
C93 C 0.8540(11) 0.4515(5) 0.9193(5) 0.056(3) Uani 1 1 d . . . . .
H93A H 0.903110 0.415184 0.903178 0.083 Uiso 1 1 calc GR . . . .
H93B H 0.793483 0.437092 0.944525 0.083 Uiso 1 1 calc GR . . . .
H93C H 0.896913 0.473338 0.936140 0.083 Uiso 1 1 calc GR . . . .
C94 C 0.4901(10) 0.5870(6) 0.9090(5) 0.056(3) Uani 1 1 d . . . . .
H94A H 0.489066 0.612278 0.876518 0.084 Uiso 1 1 calc GR . . . .
H94B H 0.422569 0.601835 0.933569 0.084 Uiso 1 1 calc GR . . . .
H94C H 0.492898 0.542730 0.903590 0.084 Uiso 1 1 calc GR . . . .
C95 C 0.6215(10) 0.5401(7) 0.9935(5) 0.065(4) Uani 1 1 d . . . . .
H95A H 0.627833 0.496582 0.985027 0.098 Uiso 1 1 calc GR . . . .
H95B H 0.553375 0.551304 1.018927 0.098 Uiso 1 1 calc GR . . . .
H95C H 0.686375 0.543980 1.007496 0.098 Uiso 1 1 calc GR . . . .
C96 C 0.5886(10) 0.6767(5) 0.9552(5) 0.053(3) Uani 1 1 d . . . . .
H96A H 0.519909 0.682981 0.980987 0.080 Uiso 1 1 calc GR . . . .
H96B H 0.580854 0.707102 0.925942 0.080 Uiso 1 1 calc GR . . . .
H96C H 0.651271 0.682831 0.969914 0.080 Uiso 1 1 calc GR . . . .
C101 C 1.1083(11) 0.6336(7) 0.7509(5) 0.066(4) Uani 1 1 d . . . . .
H10A H 1.037933 0.660731 0.746339 0.099 Uiso 1 1 calc GR . . . .
H10B H 1.102774 0.589591 0.748788 0.099 Uiso 1 1 calc GR . . . .
H10C H 1.168973 0.645197 0.724121 0.099 Uiso 1 1 calc GR . . . .
C102 C 1.2654(12) 0.5859(9) 0.8215(6) 0.104(8) Uani 1 1 d . . . . .
H10D H 1.250042 0.543075 0.823007 0.156 Uiso 1 1 calc GR . . . .
H10E H 1.288287 0.592220 0.853090 0.156 Uiso 1 1 calc GR . . . .
H10F H 1.325382 0.592021 0.792441 0.156 Uiso 1 1 calc GR . . . .
C103 C 1.1695(13) 0.7242(8) 0.8109(5) 0.082(5) Uani 1 1 d . . . . .
H10G H 1.231230 0.729181 0.782373 0.123 Uiso 1 1 calc GR . . . .
H10H H 1.190661 0.730650 0.842804 0.123 Uiso 1 1 calc GR . . . .
H10I H 1.103519 0.755214 0.805805 0.123 Uiso 1 1 calc GR . . . .
C104 C 1.1333(9) 0.6624(5) 0.9467(4) 0.044(3) Uani 1 1 d . . . . .
H10J H 1.099821 0.707054 0.944199 0.067 Uiso 1 1 calc GR . . . .
H10K H 1.207924 0.656039 0.925278 0.067 Uiso 1 1 calc GR . . . .
H10L H 1.138797 0.648961 0.982196 0.067 Uiso 1 1 calc GR . . . .
C105 C 1.1093(10) 0.5308(5) 0.9347(4) 0.049(3) Uani 1 1 d . . . . .
H10M H 1.072322 0.504358 0.918854 0.073 Uiso 1 1 calc GR . . . .
H10N H 1.100779 0.518866 0.971326 0.073 Uiso 1 1 calc GR . . . .
H10O H 1.188725 0.525057 0.919214 0.073 Uiso 1 1 calc GR . . . .
C106 C 0.9048(8) 0.6294(5) 0.9672(4) 0.039(2) Uani 1 1 d . . . . .
H10P H 0.873084 0.674329 0.964618 0.059 Uiso 1 1 calc GR . . . .
H10Q H 0.912552 0.616271 1.002541 0.059 Uiso 1 1 calc GR . . . .
H10R H 0.855433 0.605137 0.956912 0.059 Uiso 1 1 calc GR . . . .
C111 C 0.3765(12) 0.8971(6) 0.8171(5) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.318604 0.887260 0.801018 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.441840 0.903239 0.790826 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.347823 0.935669 0.834949 0.093 Uiso 1 1 calc GR . . . .
C112 C 0.4763(11) 0.7577(5) 0.8280(4) 0.052(3) Uani 1 1 d . . . . .
H11D H 0.532646 0.767104 0.798275 0.078 Uiso 1 1 calc GR . . . .
H11E H 0.416353 0.742830 0.816710 0.078 Uiso 1 1 calc GR . . . .
H11F H 0.510694 0.724927 0.850745 0.078 Uiso 1 1 calc GR . . . .
C113 C 0.2861(11) 0.8164(8) 0.9070(6) 0.072(4) Uani 1 1 d . . . . .
H11G H 0.301553 0.776913 0.927727 0.109 Uiso 1 1 calc GR . . . .
H11H H 0.230138 0.813367 0.887001 0.109 Uiso 1 1 calc GR . . . .
H11I H 0.257962 0.851134 0.929319 0.109 Uiso 1 1 calc GR . . . .
C114 C 0.4016(11) 0.8294(6) 1.0059(4) 0.057(3) Uani 1 1 d . . . . .
H11J H 0.429894 0.784456 1.002056 0.085 Uiso 1 1 calc GR . . . .
H11K H 0.322455 0.838786 1.003816 0.085 Uiso 1 1 calc GR . . . .
H11L H 0.410775 0.840143 1.039099 0.085 Uiso 1 1 calc GR . . . .
C115 C 0.4012(11) 0.9589(5) 0.9517(4) 0.054(3) Uani 1 1 d . . . . .
H11M H 0.435289 0.983338 0.921769 0.082 Uiso 1 1 calc GR . . . .
H11N H 0.401952 0.978649 0.982653 0.082 Uiso 1 1 calc GR . . . .
H11O H 0.324041 0.957762 0.949425 0.082 Uiso 1 1 calc GR . . . .
C116 C 0.6162(10) 0.8761(6) 0.9753(4) 0.052(3) Uani 1 1 d . . . . .
H11P H 0.655612 0.832628 0.978605 0.078 Uiso 1 1 calc GR . . . .
H11Q H 0.600383 0.894466 1.008303 0.078 Uiso 1 1 calc GR . . . .
H11R H 0.662885 0.900770 0.950135 0.078 Uiso 1 1 calc GR . . . .
C121 C 0.6221(9) 0.9788(5) 0.8060(4) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.654143 0.950251 0.778766 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.590109 1.019788 0.791193 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.563609 0.961120 0.830198 0.063 Uiso 1 1 calc GR . . . .
C122 C 0.8348(10) 1.0318(5) 0.7953(4) 0.043(2) Uani 1 1 d . . . . .
H12D H 0.868815 1.007211 0.765784 0.065 Uiso 1 1 calc GR . . . .
H12E H 0.893089 1.038037 0.812867 0.065 Uiso 1 1 calc GR . . . .
H12F H 0.795738 1.072849 0.783843 0.065 Uiso 1 1 calc GR . . . .
C123 C 0.6642(10) 1.0425(5) 0.8924(4) 0.048(3) Uani 1 1 d . . . . .
H12G H 0.625305 1.081775 0.877869 0.072 Uiso 1 1 calc GR . . . .
H12H H 0.720642 1.051943 0.909609 0.072 Uiso 1 1 calc GR . . . .
H12I H 0.610384 1.021712 0.917069 0.072 Uiso 1 1 calc GR . . . .
C124 C 1.0386(10) 0.9064(6) 0.8328(5) 0.061(3) Uani 1 1 d . . . . .
H12J H 1.044409 0.872906 0.810136 0.092 Uiso 1 1 calc GR . . . .
H12K H 1.106449 0.900354 0.847072 0.092 Uiso 1 1 calc GR . . . .
H12L H 1.029621 0.947333 0.813349 0.092 Uiso 1 1 calc GR . . . .
C125 C 0.9147(12) 0.9632(6) 0.9318(5) 0.067(4) Uani 1 1 d . . . . .
H12M H 0.850132 0.962433 0.959584 0.101 Uiso 1 1 calc GR . . . .
H12N H 0.910167 1.005266 0.914133 0.101 Uiso 1 1 calc GR . . . .
H12O H 0.983334 0.952714 0.945668 0.101 Uiso 1 1 calc GR . . . .
C126 C 0.9370(10) 0.8241(5) 0.9202(4) 0.048(3) Uani 1 1 d . . . . .
H12P H 0.880592 0.823566 0.951596 0.073 Uiso 1 1 calc GR . . . .
H12Q H 1.011475 0.815043 0.928789 0.073 Uiso 1 1 calc GR . . . .
H12R H 0.929947 0.792177 0.898557 0.073 Uiso 1 1 calc GR . . . .


_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 4.0087(4) . ?
U1 U3 3.9810(4) . ?
U1 Si2 3.370(3) . ?
U1 Si3 3.393(3) . ?
U1 O1 2.069(6) . ?
U1 O3 2.120(6) . ?
U1 N1 2.282(7) . ?
U1 N2 2.286(7) . ?
U2 U3 3.9800(4) . ?
U2 Si6 3.330(3) . ?
U2 Si7 3.349(3) . ?
U2 O1 2.118(6) . ?
U2 O2 2.104(6) . ?
U2 N3 2.279(7) . ?
U2 N4 2.263(7) . ?
U3 Si9 3.287(2) . ?
U3 Si12 3.458(2) . ?
U3 O2 2.093(6) . ?
U3 O3 2.084(6) . ?
U3 N5 2.267(8) . ?
U3 N6 2.281(7) . ?
Si1 N1 1.729(8) . ?
Si1 C1 1.856(11) . ?
Si1 C2 1.867(14) . ?
Si1 C3 1.888(13) . ?
Si2 N1 1.714(8) . ?
Si2 C4 1.850(12) . ?
Si2 C5 1.890(11) . ?
Si2 C6 1.869(12) . ?
Si3 N2 1.758(9) . ?
Si3 C21 1.837(12) . ?
Si3 C22 1.860(13) . ?
Si3 C23 1.885(14) . ?
Si4 N2 1.718(8) . ?
Si4 C24 1.895(12) . ?
Si4 C25 1.874(13) . ?
Si4 C26 1.872(13) . ?
Si5 N3 1.738(8) . ?
Si5 C31 1.862(12) . ?
Si5 C32 1.848(12) . ?
Si5 C33 1.878(12) . ?
Si6 N3 1.731(7) . ?
Si6 C34 1.864(11) . ?
Si6 C35 1.875(13) . ?
Si6 C36 1.884(11) . ?
Si7 N4 1.738(8) . ?
Si7 C41 1.881(10) . ?
Si7 C42 1.859(12) . ?
Si7 C43 1.867(11) . ?
Si8 N4 1.735(8) . ?
Si8 C44 1.859(10) . ?
Si8 C45 1.864(10) . ?
Si8 C46 1.884(10) . ?
Si9 N5 1.728(7) . ?
Si9 C51 1.897(11) . ?
Si9 C52 1.846(12) . ?
Si9 C53 1.887(11) . ?
Si10 N5 1.725(8) . ?
Si10 C54 1.868(11) . ?
Si10 C55 1.876(13) . ?
Si10 C56 1.877(12) . ?
Si11 N6 1.739(8) . ?
Si11 C61 1.885(12) . ?
Si11 C62 1.828(12) . ?
Si11 C63 1.895(13) . ?
Si12 N6 1.713(7) . ?
Si12 C64 1.875(11) . ?
Si12 C65 1.861(12) . ?
Si12 C66 1.850(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
U4 U5 3.9897(4) . ?
U4 U6 3.9881(4) . ?
U4 Si13 3.335(3) . ?
U4 Si16 3.398(3) . ?
U4 O4 2.109(6) . ?
U4 O6 2.135(6) . ?
U4 N7 2.298(8) . ?
U4 N8 2.285(7) . ?
U5 U6 3.9899(4) . ?
U5 Si17 3.362(3) . ?
U5 Si20 3.369(2) . ?
U5 O4 2.077(6) . ?
U5 O5 2.104(7) . ?
U5 N9 2.277(7) . ?
U5 N10 2.268(8) . ?
U6 Si22 3.395(2) . ?
U6 Si23 3.396(2) . ?
U6 O5 2.091(6) . ?
U6 O6 2.066(6) . ?
U6 N11 2.267(8) . ?
U6 N12 2.282(7) . ?
Si13 N7 1.725(8) . ?
Si13 C71 1.876(13) . ?
Si13 C72 1.868(12) . ?
Si13 C73 1.849(13) . ?
Si14 N7 1.713(9) . ?
Si14 C74 1.886(11) . ?
Si14 C75 1.879(15) . ?
Si14 C76 1.879(12) . ?
Si15 N8 1.724(8) . ?
Si15 C81 1.837(13) . ?
Si15 C82 1.852(15) . ?
Si15 C83 1.874(12) . ?
Si16 N8 1.728(8) . ?
Si16 C84 1.868(13) . ?
Si16 C85 1.875(12) . ?
Si16 C86 1.875(12) . ?
Si17 N9 1.721(8) . ?
Si17 C91 1.894(12) . ?
Si17 C92 1.850(12) . ?
Si17 C93 1.881(11) . ?
Si18 N9 1.733(8) . ?
Si18 C94 1.863(11) . ?
Si18 C95 1.895(11) . ?
Si18 C96 1.873(11) . ?
Si19 N10 1.737(8) . ?
Si19 C101 1.849(12) . ?
Si19 C102 1.862(13) . ?
Si19 C103 1.857(15) . ?
Si20 N10 1.726(7) . ?
Si20 C104 1.861(11) . ?
Si20 C105 1.866(10) . ?
Si20 C106 1.866(10) . ?
Si21 N11 1.733(9) . ?
Si21 C111 1.852(12) . ?
Si21 C112 1.890(11) . ?
Si21 C113 1.862(14) . ?
Si22 N11 1.735(7) . ?
Si22 C114 1.879(11) . ?
Si22 C115 1.870(10) . ?
Si22 C116 1.877(12) . ?
Si23 N12 1.715(7) . ?
Si23 C121 1.870(11) . ?
Si23 C122 1.863(11) . ?
Si23 C123 1.888(11) . ?
Si24 N12 1.743(8) . ?
Si24 C124 1.860(13) . ?
Si24 C125 1.887(13) . ?
Si24 C126 1.874(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
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 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 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
U3 U1 U2 59.753(7) . . ?
Si2 U1 U2 113.46(5) . . ?
Si2 U1 U3 149.57(5) . . ?
Si2 U1 Si3 93.50(7) . . ?
Si3 U1 U2 147.12(5) . . ?
Si3 U1 U3 105.61(5) . . ?
O1 U1 U2 16.98(19) . . ?
O1 U1 U3 76.51(18) . . ?
O1 U1 Si2 100.71(19) . . ?
O1 U1 Si3 146.0(2) . . ?
O1 U1 O3 95.0(2) . . ?
O1 U1 N1 106.9(3) . . ?
O1 U1 N2 119.4(3) . . ?
O3 U1 U2 78.13(16) . . ?
O3 U1 U3 18.58(16) . . ?
O3 U1 Si2 143.6(2) . . ?
O3 U1 Si3 91.40(18) . . ?
O3 U1 N1 116.2(3) . . ?
O3 U1 N2 108.0(3) . . ?
N1 U1 U2 112.65(18) . . ?
N1 U1 U3 123.40(18) . . ?
N1 U1 Si2 27.62(19) . . ?
N1 U1 Si3 99.99(19) . . ?
N1 U1 N2 110.9(3) . . ?
N2 U1 U2 126.8(2) . . ?
N2 U1 U3 115.56(19) . . ?
N2 U1 Si2 92.5(2) . . ?
N2 U1 Si3 28.4(2) . . ?
U3 U2 U1 59.778(7) . . ?
Si6 U2 U1 142.96(5) . . ?
Si6 U2 U3 111.84(5) . . ?
Si6 U2 Si7 93.36(7) . . ?
Si7 U2 U1 114.77(5) . . ?
Si7 U2 U3 142.01(5) . . ?
O1 U2 U1 16.58(18) . . ?
O1 U2 U3 76.14(18) . . ?
O1 U2 Si6 143.5(2) . . ?
O1 U2 Si7 100.58(19) . . ?
O1 U2 N3 115.1(3) . . ?
O1 U2 N4 107.3(3) . . ?
O2 U2 U1 77.95(17) . . ?
O2 U2 U3 18.44(17) . . ?
O2 U2 Si6 95.67(18) . . ?
O2 U2 Si7 140.77(19) . . ?
O2 U2 O1 94.4(2) . . ?
O2 U2 N3 108.2(3) . . ?
O2 U2 N4 112.3(3) . . ?
N3 U2 U1 118.52(18) . . ?
N3 U2 U3 118.11(19) . . ?
N3 U2 Si6 28.91(19) . . ?
N3 U2 Si7 97.83(19) . . ?
N4 U2 U1 115.25(18) . . ?
N4 U2 U3 115.32(19) . . ?
N4 U2 Si6 101.04(19) . . ?
N4 U2 Si7 28.54(19) . . ?
N4 U2 N3 117.3(3) . . ?
U2 U3 U1 60.470(8) . . ?
Si9 U3 U1 113.23(5) . . ?
Si9 U3 U2 141.99(5) . . ?
Si9 U3 Si12 89.95(6) . . ?
Si12 U3 U1 144.38(5) . . ?
Si12 U3 U2 116.64(4) . . ?
O2 U3 U1 78.74(17) . . ?
O2 U3 U2 18.53(17) . . ?
O2 U3 Si9 135.21(19) . . ?
O2 U3 Si12 104.21(18) . . ?
O2 U3 N5 105.6(3) . . ?
O2 U3 N6 108.1(2) . . ?
O3 U3 U1 18.91(16) . . ?
O3 U3 U2 79.17(16) . . ?
O3 U3 Si9 97.07(18) . . ?
O3 U3 Si12 141.4(2) . . ?
O3 U3 O2 97.2(2) . . ?
O3 U3 N5 106.1(3) . . ?
O3 U3 N6 116.8(3) . . ?
N5 U3 U1 114.98(18) . . ?
N5 U3 U2 114.75(19) . . ?
N5 U3 Si9 29.60(19) . . ?
N5 U3 Si12 98.62(19) . . ?
N5 U3 N6 120.1(3) . . ?
N6 U3 U1 119.12(18) . . ?
N6 U3 U2 112.79(18) . . ?
N6 U3 Si9 102.71(19) . . ?
N6 U3 Si12 25.60(18) . . ?
N1 Si1 C1 112.1(5) . . ?
N1 Si1 C2 111.6(5) . . ?
N1 Si1 C3 112.2(5) . . ?
C1 Si1 C2 106.7(6) . . ?
C1 Si1 C3 105.9(7) . . ?
C2 Si1 C3 107.9(8) . . ?
N1 Si2 U1 38.1(3) . . ?
N1 Si2 C4 114.7(5) . . ?
N1 Si2 C5 107.8(4) . . ?
N1 Si2 C6 111.6(5) . . ?
C4 Si2 U1 141.7(4) . . ?
C4 Si2 C5 106.4(5) . . ?
C4 Si2 C6 108.5(7) . . ?
C5 Si2 U1 73.3(3) . . ?
C6 Si2 U1 107.9(5) . . ?
C6 Si2 C5 107.4(6) . . ?
N2 Si3 U1 38.2(3) . . ?
N2 Si3 C21 114.0(5) . . ?
N2 Si3 C22 107.1(5) . . ?
N2 Si3 C23 113.4(5) . . ?
C21 Si3 U1 133.7(5) . . ?
C21 Si3 C22 107.4(6) . . ?
C21 Si3 C23 107.5(6) . . ?
C22 Si3 U1 69.8(4) . . ?
C22 Si3 C23 107.0(7) . . ?
C23 Si3 U1 117.6(4) . . ?
N2 Si4 C24 112.0(6) . . ?
N2 Si4 C25 113.8(5) . . ?
N2 Si4 C26 109.4(5) . . ?
C25 Si4 C24 105.2(7) . . ?
C26 Si4 C24 108.4(6) . . ?
C26 Si4 C25 107.7(7) . . ?
N3 Si5 C31 110.3(5) . . ?
N3 Si5 C32 114.3(5) . . ?
N3 Si5 C33 112.7(5) . . ?
C31 Si5 C33 105.6(6) . . ?
C32 Si5 C31 107.1(6) . . ?
C32 Si5 C33 106.3(6) . . ?
N3 Si6 U2 39.5(3) . . ?
N3 Si6 C34 113.9(5) . . ?
N3 Si6 C35 113.6(5) . . ?
N3 Si6 C36 107.5(4) . . ?
C34 Si6 U2 124.8(5) . . ?
C34 Si6 C35 108.7(6) . . ?
C34 Si6 C36 106.5(6) . . ?
C35 Si6 U2 125.9(4) . . ?
C35 Si6 C36 106.2(6) . . ?
C36 Si6 U2 67.9(3) . . ?
N4 Si7 U2 38.5(2) . . ?
N4 Si7 C41 106.2(4) . . ?
N4 Si7 C42 114.4(5) . . ?
N4 Si7 C43 112.8(5) . . ?
C41 Si7 U2 68.5(3) . . ?
C42 Si7 U2 133.4(4) . . ?
C42 Si7 C41 106.9(6) . . ?
C42 Si7 C43 108.9(7) . . ?
C43 Si7 U2 116.8(5) . . ?
C43 Si7 C41 107.2(5) . . ?
N4 Si8 C44 110.7(4) . . ?
N4 Si8 C45 112.8(4) . . ?
N4 Si8 C46 112.0(4) . . ?
C44 Si8 C45 106.3(5) . . ?
C44 Si8 C46 106.5(5) . . ?
C45 Si8 C46 108.2(5) . . ?
N5 Si9 U3 40.4(3) . . ?
N5 Si9 C51 107.1(4) . . ?
N5 Si9 C52 115.7(5) . . ?
N5 Si9 C53 112.3(4) . . ?
C51 Si9 U3 66.8(3) . . ?
C52 Si9 U3 128.7(5) . . ?
C52 Si9 C51 105.0(5) . . ?
C52 Si9 C53 108.4(6) . . ?
C53 Si9 U3 122.5(5) . . ?
C53 Si9 C51 107.8(6) . . ?
N5 Si10 C54 110.0(5) . . ?
N5 Si10 C55 114.3(5) . . ?
N5 Si10 C56 111.6(5) . . ?
C54 Si10 C55 107.6(6) . . ?
C54 Si10 C56 107.3(6) . . ?
C55 Si10 C56 105.8(7) . . ?
N6 Si11 C61 108.3(5) . . ?
N6 Si11 C62 112.6(5) . . ?
N6 Si11 C63 113.6(5) . . ?
C61 Si11 C63 104.5(7) . . ?
C62 Si11 C61 109.7(6) . . ?
C62 Si11 C63 107.8(7) . . ?
N6 Si12 U3 35.1(2) . . ?
N6 Si12 C64 111.4(4) . . ?
N6 Si12 C65 116.4(5) . . ?
N6 Si12 C66 106.7(5) . . ?
C64 Si12 U3 119.6(4) . . ?
C65 Si12 U3 132.3(4) . . ?
C65 Si12 C64 106.0(6) . . ?
C66 Si12 U3 71.9(4) . . ?
C66 Si12 C64 110.0(7) . . ?
C66 Si12 C65 106.2(7) . . ?
U1 O1 U2 146.4(4) . . ?
U3 O2 U2 143.0(3) . . ?
U3 O3 U1 142.5(3) . . ?
Si1 N1 U1 125.1(4) . . ?
Si2 N1 U1 114.3(4) . . ?
Si2 N1 Si1 120.5(4) . . ?
Si3 N2 U1 113.4(4) . . ?
Si4 N2 U1 126.8(4) . . ?
Si4 N2 Si3 119.7(4) . . ?
Si5 N3 U2 125.9(4) . . ?
Si6 N3 U2 111.6(4) . . ?
Si6 N3 Si5 122.5(4) . . ?
Si7 N4 U2 113.0(4) . . ?
Si8 N4 U2 127.3(4) . . ?
Si8 N4 Si7 119.7(4) . . ?
Si9 N5 U3 110.0(4) . . ?
Si10 N5 U3 126.3(4) . . ?
Si10 N5 Si9 123.6(5) . . ?
Si11 N6 U3 118.8(4) . . ?
Si12 N6 U3 119.3(4) . . ?
Si12 N6 Si11 121.9(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C53 H53A 109.5 . . ?
Si9 C53 H53B 109.5 . . ?
Si9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 H56A 109.5 . . ?
Si10 C56 H56B 109.5 . . ?
Si10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si11 C61 H61A 109.5 . . ?
Si11 C61 H61B 109.5 . . ?
Si11 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si11 C62 H62A 109.5 . . ?
Si11 C62 H62B 109.5 . . ?
Si11 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si11 C63 H63A 109.5 . . ?
Si11 C63 H63B 109.5 . . ?
Si11 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si12 C64 H64A 109.5 . . ?
Si12 C64 H64B 109.5 . . ?
Si12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si12 C65 H65A 109.5 . . ?
Si12 C65 H65B 109.5 . . ?
Si12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si12 C66 H66A 109.5 . . ?
Si12 C66 H66B 109.5 . . ?
Si12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
U6 U4 U5 60.017(8) . . ?
Si13 U4 U5 140.98(6) . . ?
Si13 U4 U6 110.66(5) . . ?
Si13 U4 Si16 92.88(7) . . ?
Si16 U4 U5 114.60(5) . . ?
Si16 U4 U6 146.82(6) . . ?
O4 U4 U5 17.49(18) . . ?
O4 U4 U6 77.50(18) . . ?
O4 U4 Si13 138.6(2) . . ?
O4 U4 Si16 100.5(2) . . ?
O4 U4 O6 95.4(3) . . ?
O4 U4 N7 111.0(3) . . ?
O4 U4 N8 108.9(3) . . ?
O6 U4 U5 77.96(17) . . ?
O6 U4 U6 18.00(17) . . ?
O6 U4 Si13 96.03(19) . . ?
O6 U4 Si16 144.2(2) . . ?
O6 U4 N7 111.8(3) . . ?
O6 U4 N8 116.8(3) . . ?
N7 U4 U5 118.3(2) . . ?
N7 U4 U6 119.88(19) . . ?
N7 U4 Si13 28.8(2) . . ?
N7 U4 Si16 92.1(2) . . ?
N8 U4 U5 116.33(18) . . ?
N8 U4 U6 121.33(19) . . ?
N8 U4 Si13 100.91(19) . . ?
N8 U4 Si16 27.4(2) . . ?
N8 U4 N7 111.7(3) . . ?
U4 U5 U6 59.971(8) . . ?
Si17 U5 U4 115.62(4) . . ?
Si17 U5 U6 144.24(5) . . ?
Si17 U5 Si20 90.92(6) . . ?
Si20 U5 U4 141.31(5) . . ?
Si20 U5 U6 113.86(4) . . ?
O4 U5 U4 17.77(18) . . ?
O4 U5 U6 77.73(18) . . ?
O4 U5 Si17 101.5(2) . . ?
O4 U5 Si20 137.9(2) . . ?
O4 U5 O5 95.6(3) . . ?
O4 U5 N9 111.2(3) . . ?
O4 U5 N10 110.1(3) . . ?
O5 U5 U4 77.80(18) . . ?
O5 U5 U6 17.92(18) . . ?
O5 U5 Si17 141.5(2) . . ?
O5 U5 Si20 99.19(19) . . ?
O5 U5 N9 113.5(3) . . ?
O5 U5 N10 107.0(3) . . ?
N9 U5 U4 118.24(18) . . ?
N9 U5 U6 118.50(19) . . ?
N9 U5 Si17 28.0(2) . . ?
N9 U5 Si20 98.55(18) . . ?
N10 U5 U4 115.54(18) . . ?
N10 U5 U6 114.88(19) . . ?
N10 U5 Si17 99.14(19) . . ?
N10 U5 Si20 27.83(19) . . ?
N10 U5 N9 117.3(3) . . ?
U4 U6 U5 60.011(8) . . ?
Si22 U6 U4 142.02(5) . . ?
Si22 U6 U5 117.53(4) . . ?
Si22 U6 Si23 88.61(6) . . ?
Si23 U6 U4 111.64(4) . . ?
Si23 U6 U5 147.44(5) . . ?
O5 U6 U4 77.95(19) . . ?
O5 U6 U5 18.03(19) . . ?
O5 U6 Si22 105.21(19) . . ?
O5 U6 Si23 143.3(2) . . ?
O5 U6 N11 107.9(3) . . ?
O5 U6 N12 116.3(3) . . ?
O6 U6 U4 18.63(18) . . ?
O6 U6 U5 78.58(18) . . ?
O6 U6 Si22 134.8(2) . . ?
O6 U6 Si23 97.03(19) . . ?
O6 U6 O5 96.6(3) . . ?
O6 U6 N11 108.1(3) . . ?
O6 U6 N12 107.9(3) . . ?
N11 U6 U4 114.78(19) . . ?
N11 U6 U5 112.14(19) . . ?
N11 U6 Si22 27.50(19) . . ?
N11 U6 Si23 100.0(2) . . ?
N11 U6 N12 117.8(3) . . ?
N12 U6 U4 115.53(17) . . ?
N12 U6 U5 123.56(19) . . ?
N12 U6 Si22 97.26(18) . . ?
N12 U6 Si23 27.08(19) . . ?
N7 Si13 U4 40.0(3) . . ?
N7 Si13 C71 107.3(4) . . ?
N7 Si13 C72 114.3(5) . . ?
N7 Si13 C73 116.0(5) . . ?
C71 Si13 U4 67.9(3) . . ?
C72 Si13 U4 132.1(5) . . ?
C72 Si13 C71 106.2(7) . . ?
C73 Si13 U4 120.1(5) . . ?
C73 Si13 C71 104.7(7) . . ?
C73 Si13 C72 107.6(7) . . ?
N7 Si14 C74 111.9(5) . . ?
N7 Si14 C75 113.1(6) . . ?
N7 Si14 C76 111.3(5) . . ?
C75 Si14 C74 104.8(6) . . ?
C76 Si14 C74 107.2(6) . . ?
C76 Si14 C75 108.2(7) . . ?
N8 Si15 C81 110.4(5) . . ?
N8 Si15 C82 112.1(6) . . ?
N8 Si15 C83 112.8(6) . . ?
C81 Si15 C82 107.3(8) . . ?
C81 Si15 C83 107.2(7) . . ?
C82 Si15 C83 106.8(8) . . ?
N8 Si16 U4 37.5(3) . . ?
N8 Si16 C84 114.4(6) . . ?
N8 Si16 C85 111.5(5) . . ?
N8 Si16 C86 107.9(5) . . ?
C84 Si16 U4 142.2(5) . . ?
C84 Si16 C85 108.5(7) . . ?
C84 Si16 C86 106.8(6) . . ?
C85 Si16 U4 106.9(5) . . ?
C85 Si16 C86 107.5(6) . . ?
C86 Si16 U4 74.4(4) . . ?
N9 Si17 U5 38.3(3) . . ?
N9 Si17 C91 106.1(4) . . ?
N9 Si17 C92 115.8(5) . . ?
N9 Si17 C93 113.4(5) . . ?
C91 Si17 U5 68.3(3) . . ?
C92 Si17 U5 134.1(4) . . ?
C92 Si17 C91 107.8(6) . . ?
C92 Si17 C93 107.0(6) . . ?
C93 Si17 U5 118.2(4) . . ?
C93 Si17 C91 106.3(6) . . ?
N9 Si18 C94 112.9(5) . . ?
N9 Si18 C95 111.7(4) . . ?
N9 Si18 C96 111.2(5) . . ?
C94 Si18 C95 108.4(6) . . ?
C94 Si18 C96 106.2(6) . . ?
C96 Si18 C95 106.2(6) . . ?
N10 Si19 C101 112.3(6) . . ?
N10 Si19 C102 113.1(5) . . ?
N10 Si19 C103 109.7(5) . . ?
C101 Si19 C102 106.5(8) . . ?
C101 Si19 C103 106.5(7) . . ?
C103 Si19 C102 108.4(9) . . ?
N10 Si20 U5 37.8(3) . . ?
N10 Si20 C104 114.4(4) . . ?
N10 Si20 C105 112.9(4) . . ?
N10 Si20 C106 107.2(4) . . ?
C104 Si20 U5 132.0(3) . . ?
C104 Si20 C105 106.5(5) . . ?
C104 Si20 C106 106.9(5) . . ?
C105 Si20 U5 120.2(4) . . ?
C106 Si20 U5 69.8(3) . . ?
C106 Si20 C105 108.8(5) . . ?
N11 Si21 C111 110.4(5) . . ?
N11 Si21 C112 109.2(5) . . ?
N11 Si21 C113 114.2(5) . . ?
C111 Si21 C112 109.2(6) . . ?
C111 Si21 C113 106.9(7) . . ?
C113 Si21 C112 106.8(7) . . ?
N11 Si22 U6 37.1(3) . . ?
N11 Si22 C114 117.1(5) . . ?
N11 Si22 C115 110.7(4) . . ?
N11 Si22 C116 107.0(5) . . ?
C114 Si22 U6 132.7(4) . . ?
C115 Si22 U6 118.6(4) . . ?
C115 Si22 C114 107.6(6) . . ?
C115 Si22 C116 109.9(6) . . ?
C116 Si22 U6 70.4(4) . . ?
C116 Si22 C114 104.3(6) . . ?
N12 Si23 U6 37.3(3) . . ?
N12 Si23 C121 107.7(4) . . ?
N12 Si23 C122 113.5(4) . . ?
N12 Si23 C123 113.6(4) . . ?
C121 Si23 U6 71.1(3) . . ?
C121 Si23 C123 106.5(5) . . ?
C122 Si23 U6 133.6(3) . . ?
C122 Si23 C121 108.8(5) . . ?
C122 Si23 C123 106.5(5) . . ?
C123 Si23 U6 118.1(4) . . ?
N12 Si24 C124 111.0(5) . . ?
N12 Si24 C125 112.8(5) . . ?
N12 Si24 C126 110.0(5) . . ?
C124 Si24 C125 108.6(7) . . ?
C124 Si24 C126 107.4(6) . . ?
C126 Si24 C125 106.9(6) . . ?
U5 O4 U4 144.7(3) . . ?
U6 O5 U5 144.0(4) . . ?
U6 O6 U4 143.4(3) . . ?
Si13 N7 U4 111.2(4) . . ?
Si14 N7 U4 128.6(4) . . ?
Si14 N7 Si13 120.2(5) . . ?
Si15 N8 U4 123.9(4) . . ?
Si15 N8 Si16 120.8(4) . . ?
Si16 N8 U4 115.0(4) . . ?
Si17 N9 U5 113.7(4) . . ?
Si17 N9 Si18 121.7(5) . . ?
Si18 N9 U5 124.5(4) . . ?
Si19 N10 U5 125.2(4) . . ?
Si20 N10 U5 114.3(4) . . ?
Si20 N10 Si19 120.3(5) . . ?
Si21 N11 U6 122.4(4) . . ?
Si21 N11 Si22 122.2(5) . . ?
Si22 N11 U6 115.4(4) . . ?
Si23 N12 U6 115.6(4) . . ?
Si23 N12 Si24 121.5(5) . . ?
Si24 N12 U6 122.9(4) . . ?
Si13 C71 H71A 109.5 . . ?
Si13 C71 H71B 109.5 . . ?
Si13 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si13 C72 H72A 109.5 . . ?
Si13 C72 H72B 109.5 . . ?
Si13 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si13 C73 H73A 109.5 . . ?
Si13 C73 H73B 109.5 . . ?
Si13 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si14 C74 H74A 109.5 . . ?
Si14 C74 H74B 109.5 . . ?
Si14 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si14 C75 H75A 109.5 . . ?
Si14 C75 H75B 109.5 . . ?
Si14 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si14 C76 H76A 109.5 . . ?
Si14 C76 H76B 109.5 . . ?
Si14 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si15 C81 H81A 109.5 . . ?
Si15 C81 H81B 109.5 . . ?
Si15 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si15 C82 H82A 109.5 . . ?
Si15 C82 H82B 109.5 . . ?
Si15 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si15 C83 H83A 109.5 . . ?
Si15 C83 H83B 109.5 . . ?
Si15 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si16 C84 H84A 109.5 . . ?
Si16 C84 H84B 109.5 . . ?
Si16 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si16 C85 H85A 109.5 . . ?
Si16 C85 H85B 109.5 . . ?
Si16 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si16 C86 H86A 109.5 . . ?
Si16 C86 H86B 109.5 . . ?
Si16 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si17 C91 H91A 109.5 . . ?
Si17 C91 H91B 109.5 . . ?
Si17 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si17 C92 H92A 109.5 . . ?
Si17 C92 H92B 109.5 . . ?
Si17 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si17 C93 H93A 109.5 . . ?
Si17 C93 H93B 109.5 . . ?
Si17 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si18 C94 H94A 109.5 . . ?
Si18 C94 H94B 109.5 . . ?
Si18 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si18 C95 H95A 109.5 . . ?
Si18 C95 H95B 109.5 . . ?
Si18 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si18 C96 H96A 109.5 . . ?
Si18 C96 H96B 109.5 . . ?
Si18 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si19 C101 H10A 109.5 . . ?
Si19 C101 H10B 109.5 . . ?
Si19 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si19 C102 H10D 109.5 . . ?
Si19 C102 H10E 109.5 . . ?
Si19 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
Si19 C103 H10G 109.5 . . ?
Si19 C103 H10H 109.5 . . ?
Si19 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
Si20 C104 H10J 109.5 . . ?
Si20 C104 H10K 109.5 . . ?
Si20 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
Si20 C105 H10M 109.5 . . ?
Si20 C105 H10N 109.5 . . ?
Si20 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
Si20 C106 H10P 109.5 . . ?
Si20 C106 H10Q 109.5 . . ?
Si20 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
Si21 C111 H11A 109.5 . . ?
Si21 C111 H11B 109.5 . . ?
Si21 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si21 C112 H11D 109.5 . . ?
Si21 C112 H11E 109.5 . . ?
Si21 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si21 C113 H11G 109.5 . . ?
Si21 C113 H11H 109.5 . . ?
Si21 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
Si22 C114 H11J 109.5 . . ?
Si22 C114 H11K 109.5 . . ?
Si22 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
Si22 C115 H11M 109.5 . . ?
Si22 C115 H11N 109.5 . . ?
Si22 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
Si22 C116 H11P 109.5 . . ?
Si22 C116 H11Q 109.5 . . ?
Si22 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
Si23 C121 H12A 109.5 . . ?
Si23 C121 H12B 109.5 . . ?
Si23 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si23 C122 H12D 109.5 . . ?
Si23 C122 H12E 109.5 . . ?
Si23 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si23 C123 H12G 109.5 . . ?
Si23 C123 H12H 109.5 . . ?
Si23 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si24 C124 H12J 109.5 . . ?
Si24 C124 H12K 109.5 . . ?
Si24 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
Si24 C125 H12M 109.5 . . ?
Si24 C125 H12N 109.5 . . ?
Si24 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
Si24 C126 H12P 109.5 . . ?
Si24 C126 H12Q 109.5 . . ?
Si24 C126 H12R 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si2 N1 Si1 175.7(8) . . . . ?
U1 Si3 N2 Si4 -179.5(8) . . . . ?
U2 Si6 N3 Si5 178.1(8) . . . . ?
U2 Si7 N4 Si8 179.1(7) . . . . ?
U3 Si9 N5 Si10 -177.2(7) . . . . ?
U3 Si12 N6 Si11 178.2(8) . . . . ?
C1 Si1 N1 U1 9.9(7) . . . . ?
C1 Si1 N1 Si2 -165.3(6) . . . . ?
C2 Si1 N1 U1 -109.8(7) . . . . ?
C2 Si1 N1 Si2 75.1(7) . . . . ?
C3 Si1 N1 U1 128.9(7) . . . . ?
C3 Si1 N1 Si2 -46.2(8) . . . . ?
C4 Si2 N1 U1 144.3(5) . . . . ?
C4 Si2 N1 Si1 -40.0(7) . . . . ?
C5 Si2 N1 U1 26.0(6) . . . . ?
C5 Si2 N1 Si1 -158.3(5) . . . . ?
C6 Si2 N1 U1 -91.7(6) . . . . ?
C6 Si2 N1 Si1 84.0(7) . . . . ?
C21 Si3 N2 U1 -131.1(6) . . . . ?
C21 Si3 N2 Si4 49.3(8) . . . . ?
C22 Si3 N2 U1 -12.4(6) . . . . ?
C22 Si3 N2 Si4 168.0(6) . . . . ?
C23 Si3 N2 U1 105.4(6) . . . . ?
C23 Si3 N2 Si4 -74.2(7) . . . . ?
C24 Si4 N2 U1 105.0(6) . . . . ?
C24 Si4 N2 Si3 -75.6(7) . . . . ?
C25 Si4 N2 U1 -135.8(7) . . . . ?
C25 Si4 N2 Si3 43.6(8) . . . . ?
C26 Si4 N2 U1 -15.3(7) . . . . ?
C26 Si4 N2 Si3 164.2(6) . . . . ?
C31 Si5 N3 U2 0.0(7) . . . . ?
C31 Si5 N3 Si6 -177.8(6) . . . . ?
C32 Si5 N3 U2 -120.7(6) . . . . ?
C32 Si5 N3 Si6 61.4(7) . . . . ?
C33 Si5 N3 U2 117.7(6) . . . . ?
C33 Si5 N3 Si6 -60.1(7) . . . . ?
C34 Si6 N3 U2 -116.4(5) . . . . ?
C34 Si6 N3 Si5 61.8(7) . . . . ?
C35 Si6 N3 U2 118.5(6) . . . . ?
C35 Si6 N3 Si5 -63.4(7) . . . . ?
C36 Si6 N3 U2 1.3(6) . . . . ?
C36 Si6 N3 Si5 179.5(6) . . . . ?
C41 Si7 N4 U2 12.2(5) . . . . ?
C41 Si7 N4 Si8 -168.7(5) . . . . ?
C42 Si7 N4 U2 129.9(6) . . . . ?
C42 Si7 N4 Si8 -51.0(7) . . . . ?
C43 Si7 N4 U2 -104.9(6) . . . . ?
C43 Si7 N4 Si8 74.2(7) . . . . ?
C44 Si8 N4 U2 14.6(6) . . . . ?
C44 Si8 N4 Si7 -164.4(5) . . . . ?
C45 Si8 N4 U2 133.5(5) . . . . ?
C45 Si8 N4 Si7 -45.4(6) . . . . ?
C46 Si8 N4 U2 -104.1(5) . . . . ?
C46 Si8 N4 Si7 76.9(6) . . . . ?
C51 Si9 N5 U3 3.6(5) . . . . ?
C51 Si9 N5 Si10 -173.5(5) . . . . ?
C52 Si9 N5 U3 120.3(5) . . . . ?
C52 Si9 N5 Si10 -56.8(7) . . . . ?
C53 Si9 N5 U3 -114.5(6) . . . . ?
C53 Si9 N5 Si10 68.3(7) . . . . ?
C54 Si10 N5 U3 -55.7(6) . . . . ?
C54 Si10 N5 Si9 121.0(6) . . . . ?
C55 Si10 N5 U3 -176.9(6) . . . . ?
C55 Si10 N5 Si9 -0.2(8) . . . . ?
C56 Si10 N5 U3 63.2(7) . . . . ?
C56 Si10 N5 Si9 -120.1(7) . . . . ?
C61 Si11 N6 U3 -26.3(6) . . . . ?
C61 Si11 N6 Si12 155.6(5) . . . . ?
C62 Si11 N6 U3 95.3(7) . . . . ?
C62 Si11 N6 Si12 -82.9(8) . . . . ?
C63 Si11 N6 U3 -141.8(6) . . . . ?
C63 Si11 N6 Si12 40.0(7) . . . . ?
C64 Si12 N6 U3 -111.4(6) . . . . ?
C64 Si12 N6 Si11 66.8(7) . . . . ?
C65 Si12 N6 U3 127.0(7) . . . . ?
C65 Si12 N6 Si11 -54.9(8) . . . . ?
C66 Si12 N6 U3 8.7(6) . . . . ?
C66 Si12 N6 Si11 -173.1(6) . . . . ?
U4 Si13 N7 Si14 178.0(8) . . . . ?
U4 Si16 N8 Si15 -174.9(7) . . . . ?
U5 Si17 N9 Si18 -177.2(7) . . . . ?
U5 Si20 N10 Si19 176.4(8) . . . . ?
U6 Si22 N11 Si21 -179.7(8) . . . . ?
U6 Si23 N12 Si24 -179.7(7) . . . . ?
C71 Si13 N7 U4 9.9(7) . . . . ?
C71 Si13 N7 Si14 -172.2(7) . . . . ?
C72 Si13 N7 U4 127.3(7) . . . . ?
C72 Si13 N7 Si14 -54.7(8) . . . . ?
C73 Si13 N7 U4 -106.7(7) . . . . ?
C73 Si13 N7 Si14 71.3(8) . . . . ?
C74 Si14 N7 U4 -103.9(6) . . . . ?
C74 Si14 N7 Si13 78.5(7) . . . . ?
C75 Si14 N7 U4 138.1(6) . . . . ?
C75 Si14 N7 Si13 -39.5(8) . . . . ?
C76 Si14 N7 U4 16.0(8) . . . . ?
C76 Si14 N7 Si13 -161.6(7) . . . . ?
C81 Si15 N8 U4 -4.2(7) . . . . ?
C81 Si15 N8 Si16 170.2(7) . . . . ?
C82 Si15 N8 U4 115.3(7) . . . . ?
C82 Si15 N8 Si16 -70.2(8) . . . . ?
C83 Si15 N8 U4 -124.1(6) . . . . ?
C83 Si15 N8 Si16 50.3(8) . . . . ?
C84 Si16 N8 U4 -146.4(6) . . . . ?
C84 Si16 N8 Si15 38.6(8) . . . . ?
C85 Si16 N8 U4 90.1(7) . . . . ?
C85 Si16 N8 Si15 -84.9(8) . . . . ?
C86 Si16 N8 U4 -27.7(6) . . . . ?
C86 Si16 N8 Si15 157.3(6) . . . . ?
C91 Si17 N9 U5 -9.9(6) . . . . ?
C91 Si17 N9 Si18 172.8(5) . . . . ?
C92 Si17 N9 U5 -129.4(5) . . . . ?
C92 Si17 N9 Si18 53.3(7) . . . . ?
C93 Si17 N9 U5 106.4(5) . . . . ?
C93 Si17 N9 Si18 -70.9(7) . . . . ?
C94 Si18 N9 U5 113.3(6) . . . . ?
C94 Si18 N9 Si17 -69.8(6) . . . . ?
C95 Si18 N9 U5 -124.3(6) . . . . ?
C95 Si18 N9 Si17 52.6(8) . . . . ?
C96 Si18 N9 U5 -6.0(6) . . . . ?
C96 Si18 N9 Si17 171.0(5) . . . . ?
C101 Si19 N10 U5 -27.0(7) . . . . ?
C101 Si19 N10 Si20 156.9(6) . . . . ?
C102 Si19 N10 U5 -147.7(9) . . . . ?
C102 Si19 N10 Si20 36.3(10) . . . . ?
C103 Si19 N10 U5 91.2(7) . . . . ?
C103 Si19 N10 Si20 -84.8(8) . . . . ?
C104 Si20 N10 U5 -127.8(5) . . . . ?
C104 Si20 N10 Si19 48.6(7) . . . . ?
C105 Si20 N10 U5 110.3(5) . . . . ?
C105 Si20 N10 Si19 -73.3(7) . . . . ?
C106 Si20 N10 U5 -9.5(6) . . . . ?
C106 Si20 N10 Si19 166.9(5) . . . . ?
C111 Si21 N11 U6 -81.1(6) . . . . ?
C111 Si21 N11 Si22 98.6(7) . . . . ?
C112 Si21 N11 U6 39.0(6) . . . . ?
C112 Si21 N11 Si22 -141.3(6) . . . . ?
C113 Si21 N11 U6 158.5(6) . . . . ?
C113 Si21 N11 Si22 -21.8(8) . . . . ?
C114 Si22 N11 U6 -125.9(6) . . . . ?
C114 Si22 N11 Si21 54.4(7) . . . . ?
C115 Si22 N11 U6 110.4(6) . . . . ?
C115 Si22 N11 Si21 -69.3(7) . . . . ?
C116 Si22 N11 U6 -9.3(6) . . . . ?
C116 Si22 N11 Si21 171.0(5) . . . . ?
C121 Si23 N12 U6 -11.6(5) . . . . ?
C121 Si23 N12 Si24 168.7(5) . . . . ?
C122 Si23 N12 U6 -132.1(5) . . . . ?
C122 Si23 N12 Si24 48.2(6) . . . . ?
C123 Si23 N12 U6 106.1(5) . . . . ?
C123 Si23 N12 Si24 -73.7(7) . . . . ?
C124 Si24 N12 U6 104.7(6) . . . . ?
C124 Si24 N12 Si23 -75.6(7) . . . . ?
C125 Si24 N12 U6 -133.2(6) . . . . ?
C125 Si24 N12 Si23 46.6(7) . . . . ?
C126 Si24 N12 U6 -13.9(6) . . . . ?
C126 Si24 N12 Si23 165.8(5) . . . . ?

_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 2.500
_oxdiff_exptl_absorpt_empirical_full_min 0.631
####################################################################### 
# 
# 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_ctp290_2_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1913259'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_PLAT342_ctp290_2_twin1_hklf5 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.035 Ang.  
RESPONSE: This crystal was weakly-diffracting and twin. However, it represents
          the best possible data after multiple recrystallization attempts.
;
_vrf_PLAT910_ctp290_2_twin1_hklf5 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: These missing reflections are covered by the beam-stop.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H89 N5 O2 Si10 U2'
_chemical_formula_sum            'C31 H89 N5 O2 Si10 U2'
_chemical_formula_weight         1321.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H89 N5 O2 Si10 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4014(6)
_cell_length_b                   19.5701(8)
_cell_length_c                   20.1516(9)
_cell_angle_alpha                91.085(4)
_cell_angle_beta                 92.236(4)
_cell_angle_gamma                91.691(4)
_cell_volume                     5671.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11625
_cell_measurement_temperature    139.99(11)
_cell_measurement_theta_max      31.0670
_cell_measurement_theta_min      3.0960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1359
0 1 0 0.0702
0 0 1 0.0714
0 0 -1 0.0589
-1 -2 1 0.1005
-2 0 -1 0.0104
2 0 1 0.0097
-1 -2 0 0.1057
8 19 -18 0.0679
-1 -2 -2 0.1031

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.02
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
0.0004 -0.9997 0.0003 0.0089 0.0220 0.0274
-0.0004 0.9997 -0.0003 -0.0089 -0.0220 -0.0274
0.0002 -0.0003 0.9997 -0.0245 0.0227 -0.0112
-0.0002 0.0003 -0.9997 0.0245 -0.0227 0.0112
-0.9991 -2.0010 1.0008 -0.0384 0.0443 0.0740
-2.0003 -0.0024 -0.9989 -0.0390 -0.0675 0.0719
2.0003 0.0024 0.9989 0.0390 0.0675 -0.0719
-0.9993 -2.0007 0.0011 -0.0139 0.0216 0.0851
7.9894 19.0102 -18.0047 0.5258 -0.6477 -0.5622
-0.9997 -2.0000 -1.9984 0.0351 -0.0237 0.1075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22606
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  96.00   1.00   95.00    --   19.91  77.00-120.00  106
  2  ω    -56.00  44.00   1.00   95.00    --   19.91 -77.00  30.00  100
  3  ω    -51.00  44.00   1.00   95.00    --   19.91 -38.00  90.00   95
  4  ω    -27.00   0.00   1.00   95.00    --  -20.22 -38.00  30.00   27
  5  ω    -64.00  10.00   1.00   95.00    --  -20.22 -77.00 -60.00   74
  6  ω    -10.00  15.00   1.00   95.00    --  -20.22  57.00   0.00   25
  7  ω   -107.00 -70.00   1.00   95.00    --  -20.22 178.00   0.00   37
;
_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      0.0317509000
_diffrn_orient_matrix_UB_12      -0.0089225000
_diffrn_orient_matrix_UB_13      -0.0245349000
_diffrn_orient_matrix_UB_21      0.0224353000
_diffrn_orient_matrix_UB_22      -0.0220149000
_diffrn_orient_matrix_UB_23      0.0226833000
_diffrn_orient_matrix_UB_31      -0.0303356000
_diffrn_orient_matrix_UB_32      -0.0274052000
_diffrn_orient_matrix_UB_33      -0.0111718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                16496
_reflns_number_total             22606
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.993
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         22606
_refine_ls_number_restraints     1010
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.046
_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)+(0.0900P)²+184.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2269
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6313(15)
 0.3687(15)
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. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C21)
Uanis(N1) = Uanis(N3)
Uanis(C75) = Uanis(C76)
Uanis(N7) = Uanis(N8)
Uanis(C25) = Uanis(C26)
Uanis(O2) = Uanis(O1)
Uanis(O4) = Uanis(O3)
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.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C81(H81A,
 H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C85(H85A,H85B,H85C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C105(H10M,H10N,H10O), C106(H10P,H10Q,H10R)
5.b X=CH2 refined with riding coordinates:
 C37(H37A,H37B), C87(H87A,H87B)
;
_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 0.52778(5) 0.60244(4) 0.75662(4) 0.02725(19) Uani 1 1 d . U . . .
U2 U 0.24717(6) 0.56984(4) 0.75510(4) 0.0299(2) Uani 1 1 d . U . . .
Si1 Si 0.4948(5) 0.7004(3) 0.6051(3) 0.0410(15) Uani 1 1 d . U . . .
Si2 Si 0.6841(5) 0.6700(3) 0.6594(3) 0.0416(16) Uani 1 1 d . U . . .
Si3 Si 0.5469(4) 0.7384(3) 0.8662(3) 0.0317(13) Uani 1 1 d . U . . .
Si4 Si 0.6809(5) 0.6310(3) 0.9009(3) 0.0376(15) Uani 1 1 d . U . . .
Si5 Si 0.5747(5) 0.4335(3) 0.6985(3) 0.0359(14) Uani 1 1 d . U . . .
Si6 Si 0.4658(4) 0.4485(3) 0.8218(3) 0.0310(13) Uani 1 1 d . U . . .
Si7 Si 0.2147(5) 0.5145(3) 0.5949(3) 0.0346(14) Uani 1 1 d . U . . .
Si8 Si 0.0659(5) 0.6085(3) 0.6381(3) 0.0372(15) Uani 1 1 d . U . . .
Si9 Si 0.0890(5) 0.5095(3) 0.8655(3) 0.0364(14) Uani 1 1 d . U . . .
Si10 Si 0.1658(5) 0.6577(3) 0.8836(3) 0.0355(14) Uani 1 1 d . U . . .
O1 O 0.3844(10) 0.6136(6) 0.7563(7) 0.034(2) Uani 1 1 d . U . . .
O2 O 0.2845(11) 0.4698(7) 0.7714(7) 0.034(2) Uani 1 1 d . U . . .
N1 N 0.5645(12) 0.6618(8) 0.6653(8) 0.031(2) Uani 1 1 d . U . . .
N2 N 0.5929(14) 0.6595(9) 0.8470(9) 0.035(3) Uani 1 1 d . U . . .
N3 N 0.5321(13) 0.4874(8) 0.7588(9) 0.031(2) Uani 1 1 d . U . . .
N4 N 0.1669(12) 0.5670(8) 0.6559(8) 0.029(3) Uani 1 1 d . U . . .
N5 N 0.1544(12) 0.5803(9) 0.8417(9) 0.034(3) Uani 1 1 d . U . . .
C1 C 0.3717(17) 0.7090(14) 0.6269(12) 0.051(6) Uani 1 1 d . U . . .
H1A H 0.337567 0.731187 0.590605 0.077 Uiso 1 1 calc R . . . .
H1B H 0.343713 0.663631 0.633889 0.077 Uiso 1 1 calc R . . . .
H1C H 0.368772 0.736874 0.667653 0.077 Uiso 1 1 calc R . . . .
C2 C 0.491(2) 0.6503(14) 0.5236(13) 0.065(8) Uani 1 1 d . U . . .
H2A H 0.451005 0.673365 0.490927 0.098 Uiso 1 1 calc R . . . .
H2B H 0.553659 0.647515 0.507156 0.098 Uiso 1 1 calc R . . . .
H2C H 0.465294 0.604071 0.530476 0.098 Uiso 1 1 calc R . . . .
C3 C 0.538(2) 0.7899(12) 0.5896(14) 0.062(8) Uani 1 1 d . U . . .
H3A H 0.498084 0.810554 0.555641 0.092 Uiso 1 1 calc R . . . .
H3B H 0.537806 0.817200 0.630841 0.092 Uiso 1 1 calc R . . . .
H3C H 0.602004 0.788724 0.574109 0.092 Uiso 1 1 calc R . . . .
C4 C 0.733(2) 0.7550(14) 0.6948(16) 0.075(9) Uani 1 1 d . U . . .
H4A H 0.801006 0.757000 0.690243 0.112 Uiso 1 1 calc R . . . .
H4B H 0.705494 0.792578 0.670383 0.112 Uiso 1 1 calc R . . . .
H4C H 0.719355 0.759138 0.741813 0.112 Uiso 1 1 calc R . . . .
C5 C 0.725(2) 0.6604(14) 0.5719(14) 0.065(8) Uani 1 1 d . U . . .
H5A H 0.793174 0.665683 0.572370 0.098 Uiso 1 1 calc R . . . .
H5B H 0.706324 0.615067 0.553872 0.098 Uiso 1 1 calc R . . . .
H5C H 0.697637 0.695611 0.544032 0.098 Uiso 1 1 calc R . . . .
C6 C 0.7395(19) 0.6024(14) 0.7099(13) 0.056(6) Uani 1 1 d . U . . .
H6A H 0.807158 0.606513 0.707059 0.083 Uiso 1 1 calc R . . . .
H6B H 0.722739 0.607864 0.756364 0.083 Uiso 1 1 calc R . . . .
H6C H 0.717593 0.557277 0.692908 0.083 Uiso 1 1 calc R . . . .
C21 C 0.4892(15) 0.7709(11) 0.7878(10) 0.033(3) Uani 1 1 d . U . . .
H21A H 0.462519 0.815430 0.796987 0.050 Uiso 1 1 calc R . . . .
H21B H 0.535389 0.775791 0.753611 0.050 Uiso 1 1 calc R . . . .
H21C H 0.439752 0.738410 0.772057 0.050 Uiso 1 1 calc R . . . .
C22 C 0.4586(15) 0.7304(11) 0.9309(11) 0.033(3) Uani 1 1 d . U . . .
H22A H 0.433942 0.775468 0.940639 0.050 Uiso 1 1 calc R . . . .
H22B H 0.407765 0.699293 0.914627 0.050 Uiso 1 1 calc R . . . .
H22C H 0.487552 0.712195 0.971373 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6337(18) 0.8078(12) 0.8947(13) 0.048(6) Uani 1 1 d . U . . .
H23A H 0.600965 0.849889 0.904181 0.072 Uiso 1 1 calc R . . . .
H23B H 0.667388 0.793503 0.935030 0.072 Uiso 1 1 calc R . . . .
H23C H 0.677805 0.816151 0.859726 0.072 Uiso 1 1 calc R . . . .
C24 C 0.794(2) 0.6763(15) 0.8921(16) 0.066(7) Uani 1 1 d . U . . .
H24A H 0.840219 0.658049 0.923527 0.098 Uiso 1 1 calc R . . . .
H24B H 0.814650 0.669721 0.846659 0.098 Uiso 1 1 calc R . . . .
H24C H 0.787496 0.725253 0.901330 0.098 Uiso 1 1 calc R . . . .
C25 C 0.6494(17) 0.6416(14) 0.9906(12) 0.048(4) Uani 1 1 d . U . . .
H25A H 0.699984 0.625216 1.019512 0.071 Uiso 1 1 calc R . . . .
H25B H 0.639819 0.689998 1.000574 0.071 Uiso 1 1 calc R . . . .
H25C H 0.592207 0.615017 0.998117 0.071 Uiso 1 1 calc R . . . .
C26 C 0.7040(17) 0.5385(13) 0.8874(12) 0.048(4) Uani 1 1 d . U . . .
H26A H 0.753629 0.524860 0.918597 0.071 Uiso 1 1 calc R . . . .
H26B H 0.647318 0.511172 0.894701 0.071 Uiso 1 1 calc R . . . .
H26C H 0.723136 0.530916 0.841765 0.071 Uiso 1 1 calc R . . . .
C31 C 0.5901(17) 0.4810(10) 0.6204(11) 0.038(5) Uani 1 1 d . U . . .
H31A H 0.614167 0.450373 0.586595 0.057 Uiso 1 1 calc R . . . .
H31B H 0.530104 0.498164 0.604652 0.057 Uiso 1 1 calc R . . . .
H31C H 0.634202 0.519598 0.628954 0.057 Uiso 1 1 calc R . . . .
C32 C 0.6929(17) 0.4061(15) 0.7268(15) 0.061(7) Uani 1 1 d . U . . .
H32A H 0.717693 0.375621 0.693138 0.091 Uiso 1 1 calc R . . . .
H32B H 0.734469 0.446437 0.733446 0.091 Uiso 1 1 calc R . . . .
H32C H 0.688574 0.381896 0.768792 0.091 Uiso 1 1 calc R . . . .
C33 C 0.5031(18) 0.3539(11) 0.6770(13) 0.048(6) Uani 1 1 d . U . . .
H33A H 0.533509 0.327458 0.642687 0.071 Uiso 1 1 calc R . . . .
H33B H 0.497315 0.326186 0.716748 0.071 Uiso 1 1 calc R . . . .
H33C H 0.441193 0.366367 0.660391 0.071 Uiso 1 1 calc R . . . .
C34 C 0.5275(18) 0.3744(11) 0.8614(13) 0.046(6) Uani 1 1 d . U . . .
H34A H 0.488832 0.354676 0.895544 0.070 Uiso 1 1 calc R . . . .
H34B H 0.538435 0.339491 0.827344 0.070 Uiso 1 1 calc R . . . .
H34C H 0.587132 0.390841 0.881766 0.070 Uiso 1 1 calc R . . . .
C35 C 0.4456(16) 0.5150(10) 0.8902(10) 0.031(5) Uani 1 1 d . U . . .
H35A H 0.409248 0.493903 0.924935 0.046 Uiso 1 1 calc R . . . .
H35B H 0.505658 0.531969 0.909487 0.046 Uiso 1 1 calc R . . . .
H35C H 0.411632 0.553147 0.871312 0.046 Uiso 1 1 calc R . . . .
C36 C 0.3452(15) 0.4181(10) 0.7931(9) 0.029(4) Uani 1 1 d . U . . .
C37 C 0.3109(19) 0.3548(11) 0.7948(12) 0.043(6) Uani 1 1 d . U . . .
H37A H 0.247695 0.345135 0.781785 0.052 Uiso 1 1 calc R . . . .
H37B H 0.349500 0.318895 0.809055 0.052 Uiso 1 1 calc R . . . .
C41 C 0.3415(17) 0.5031(12) 0.6174(11) 0.044(5) Uani 1 1 d . U . . .
H41A H 0.368904 0.473990 0.583774 0.066 Uiso 1 1 calc R . . . .
H41B H 0.374007 0.547894 0.619334 0.066 Uiso 1 1 calc R . . . .
H41C H 0.347545 0.481683 0.660853 0.066 Uiso 1 1 calc R . . . .
C42 C 0.159(2) 0.4263(12) 0.5931(14) 0.057(7) Uani 1 1 d . U . . .
H42A H 0.186891 0.398213 0.558773 0.086 Uiso 1 1 calc R . . . .
H42B H 0.169020 0.405296 0.636452 0.086 Uiso 1 1 calc R . . . .
H42C H 0.092163 0.429325 0.583054 0.086 Uiso 1 1 calc R . . . .
C43 C 0.2083(16) 0.5496(12) 0.5098(11) 0.040(5) Uani 1 1 d . U . . .
H43A H 0.236167 0.517731 0.478824 0.060 Uiso 1 1 calc R . . . .
H43B H 0.143150 0.555936 0.496148 0.060 Uiso 1 1 calc R . . . .
H43C H 0.242310 0.593753 0.509694 0.060 Uiso 1 1 calc R . . . .
C44 C -0.0270(19) 0.5512(14) 0.6046(14) 0.058(7) Uani 1 1 d . U . . .
H44A H -0.082919 0.577311 0.595296 0.087 Uiso 1 1 calc R . . . .
H44B H -0.007518 0.529459 0.563394 0.087 Uiso 1 1 calc R . . . .
H44C H -0.040655 0.515939 0.637009 0.087 Uiso 1 1 calc R . . . .
C45 C 0.079(3) 0.6803(14) 0.5812(15) 0.077(9) Uani 1 1 d . U . . .
H45A H 0.019045 0.701395 0.573482 0.115 Uiso 1 1 calc R . . . .
H45B H 0.123959 0.714322 0.600999 0.115 Uiso 1 1 calc R . . . .
H45C H 0.101961 0.663423 0.538914 0.115 Uiso 1 1 calc R . . . .
C46 C 0.0221(19) 0.6487(13) 0.7139(13) 0.051(6) Uani 1 1 d . U . . .
H46A H -0.035459 0.672188 0.702757 0.076 Uiso 1 1 calc R . . . .
H46B H 0.009735 0.613475 0.746570 0.076 Uiso 1 1 calc R . . . .
H46C H 0.068805 0.681889 0.732616 0.076 Uiso 1 1 calc R . . . .
C51 C 0.1626(18) 0.4585(12) 0.9239(12) 0.046(5) Uani 1 1 d . U . . .
H51A H 0.126712 0.418286 0.937845 0.068 Uiso 1 1 calc R . . . .
H51B H 0.217931 0.443674 0.901447 0.068 Uiso 1 1 calc R . . . .
H51C H 0.181637 0.486805 0.962998 0.068 Uiso 1 1 calc R . . . .
C52 C -0.0167(18) 0.5320(14) 0.9070(15) 0.057(7) Uani 1 1 d . U . . .
H52A H -0.050529 0.490238 0.919171 0.086 Uiso 1 1 calc R . . . .
H52B H -0.000203 0.559513 0.947090 0.086 Uiso 1 1 calc R . . . .
H52C H -0.056180 0.558488 0.876879 0.086 Uiso 1 1 calc R . . . .
C53 C 0.0543(19) 0.4563(12) 0.7905(12) 0.049(6) Uani 1 1 d . U . . .
H53A H 0.017393 0.416264 0.803708 0.073 Uiso 1 1 calc R . . . .
H53B H 0.017094 0.483377 0.759554 0.073 Uiso 1 1 calc R . . . .
H53C H 0.110058 0.441169 0.768802 0.073 Uiso 1 1 calc R . . . .
C54 C 0.0589(16) 0.7042(12) 0.8944(13) 0.046(6) Uani 1 1 d . U . . .
H54A H 0.073578 0.747281 0.918750 0.069 Uiso 1 1 calc R . . . .
H54B H 0.030564 0.714048 0.850743 0.069 Uiso 1 1 calc R . . . .
H54C H 0.015448 0.676348 0.919443 0.069 Uiso 1 1 calc R . . . .
C55 C 0.219(2) 0.6467(13) 0.9690(12) 0.051(6) Uani 1 1 d . U . . .
H55A H 0.225214 0.691216 0.992105 0.077 Uiso 1 1 calc R . . . .
H55B H 0.179642 0.615736 0.994009 0.077 Uiso 1 1 calc R . . . .
H55C H 0.280936 0.627356 0.965480 0.077 Uiso 1 1 calc R . . . .
C56 C 0.2384(17) 0.7159(13) 0.8324(13) 0.050(6) Uani 1 1 d . U . . .
H56A H 0.246309 0.760674 0.854926 0.075 Uiso 1 1 calc R . . . .
H56B H 0.299390 0.696175 0.826866 0.075 Uiso 1 1 calc R . . . .
H56C H 0.207374 0.721338 0.788780 0.075 Uiso 1 1 calc R . . . .
U3 U -0.01225(6) 0.10825(4) 0.74625(4) 0.0296(2) Uani 1 1 d . U . . .
U4 U 0.25985(6) 0.05717(4) 0.74206(4) 0.0362(2) Uani 1 1 d . U . . .
Si11 Si -0.1547(5) 0.1817(3) 0.8509(3) 0.0407(15) Uani 1 1 d . U . . .
Si12 Si 0.0403(5) 0.1947(3) 0.9058(3) 0.0425(16) Uani 1 1 d . U . . .
Si13 Si -0.1652(5) 0.1449(4) 0.6060(4) 0.0474(17) Uani 1 1 d . U . . .
Si14 Si -0.0118(4) 0.2455(3) 0.6462(3) 0.0304(13) Uani 1 1 d . U . . .
Si15 Si -0.0989(5) -0.0571(3) 0.7915(3) 0.0417(16) Uani 1 1 d . U . . .
Si16 Si 0.0150(5) -0.0473(3) 0.6703(3) 0.0398(15) Uani 1 1 d . U . . .
Si17 Si 0.4098(5) -0.0099(3) 0.6340(3) 0.0352(14) Uani 1 1 d . U . . .
Si18 Si 0.3475(5) 0.1373(3) 0.6085(3) 0.0360(14) Uani 1 1 d . U . . .
Si19 Si 0.2924(5) 0.0003(3) 0.9003(3) 0.0415(16) Uani 1 1 d . U . . .
Si20 Si 0.4434(5) 0.0984(4) 0.8577(3) 0.0509(18) Uani 1 1 d . U . . .
O3 O 0.1314(10) 0.1092(7) 0.7453(8) 0.037(2) Uani 1 1 d . U . . .
O4 O 0.1916(11) -0.0378(7) 0.7184(8) 0.037(2) Uani 1 1 d . U . . .
N6 N -0.0375(13) 0.1638(9) 0.8443(8) 0.035(3) Uani 1 1 d . U . . .
N7 N -0.0761(13) 0.1667(9) 0.6611(9) 0.035(2) Uani 1 1 d . U . . .
N8 N -0.0271(13) -0.0068(9) 0.7390(9) 0.035(2) Uani 1 1 d . U . . .
N9 N 0.3533(12) 0.0632(9) 0.6550(8) 0.031(3) Uani 1 1 d . U . . .
N10 N 0.3395(13) 0.0530(9) 0.8417(8) 0.034(3) Uani 1 1 d . U . . .
C61 C -0.2282(18) 0.1241(12) 0.7929(12) 0.049(6) Uani 1 1 d . U . . .
H61A H -0.293878 0.134628 0.796985 0.074 Uiso 1 1 calc R . . . .
H61B H -0.210274 0.131434 0.747090 0.074 Uiso 1 1 calc R . . . .
H61C H -0.218750 0.076333 0.804382 0.074 Uiso 1 1 calc R . . . .
C62 C -0.202(2) 0.1644(13) 0.9352(12) 0.061(8) Uani 1 1 d . U . . .
H62A H -0.268254 0.175648 0.934923 0.091 Uiso 1 1 calc R . . . .
H62B H -0.195851 0.115937 0.945356 0.091 Uiso 1 1 calc R . . . .
H62C H -0.167793 0.192546 0.969053 0.091 Uiso 1 1 calc R . . . .
C63 C -0.186(2) 0.2704(12) 0.8266(17) 0.068(8) Uani 1 1 d . U . . .
H63A H -0.252358 0.276330 0.831681 0.102 Uiso 1 1 calc R . . . .
H63B H -0.150334 0.303718 0.855251 0.102 Uiso 1 1 calc R . . . .
H63C H -0.170476 0.277494 0.780223 0.102 Uiso 1 1 calc R . . . .
C64 C 0.018(2) 0.2852(13) 0.9286(14) 0.058(7) Uani 1 1 d . U . . .
H64A H 0.063048 0.301198 0.963515 0.087 Uiso 1 1 calc R . . . .
H64B H 0.023784 0.313709 0.889491 0.087 Uiso 1 1 calc R . . . .
H64C H -0.045171 0.288239 0.944929 0.087 Uiso 1 1 calc R . . . .
C65 C 0.037(2) 0.1415(14) 0.9813(13) 0.053(6) Uani 1 1 d . U . . .
H65A H 0.081822 0.160304 1.015132 0.080 Uiso 1 1 calc R . . . .
H65B H -0.025635 0.141558 0.998694 0.080 Uiso 1 1 calc R . . . .
H65C H 0.052942 0.094479 0.969801 0.080 Uiso 1 1 calc R . . . .
C66 C 0.1660(18) 0.1967(13) 0.8775(13) 0.052(6) Uani 1 1 d . U . . .
H66A H 0.207641 0.214519 0.913768 0.078 Uiso 1 1 calc R . . . .
H66B H 0.183605 0.150270 0.865169 0.078 Uiso 1 1 calc R . . . .
H66C H 0.171007 0.226256 0.838974 0.078 Uiso 1 1 calc R . . . .
C71 C -0.1996(17) 0.0547(13) 0.6181(14) 0.052(6) Uani 1 1 d . U . . .
H71A H -0.250936 0.041472 0.586635 0.078 Uiso 1 1 calc R . . . .
H71B H -0.146560 0.025757 0.610457 0.078 Uiso 1 1 calc R . . . .
H71C H -0.219753 0.048928 0.663590 0.078 Uiso 1 1 calc R . . . .
C72 C -0.137(2) 0.1540(17) 0.5177(14) 0.080(10) Uani 1 1 d . U . . .
H72A H -0.192058 0.140467 0.489461 0.120 Uiso 1 1 calc R . . . .
H72B H -0.119611 0.201690 0.509424 0.120 Uiso 1 1 calc R . . . .
H72C H -0.085735 0.124555 0.507373 0.120 Uiso 1 1 calc R . . . .
C73 C -0.2705(19) 0.1971(16) 0.623(2) 0.086(10) Uani 1 1 d . U . . .
H73A H -0.320990 0.183957 0.590532 0.129 Uiso 1 1 calc R . . . .
H73B H -0.290564 0.188736 0.667752 0.129 Uiso 1 1 calc R . . . .
H73C H -0.254456 0.245831 0.618282 0.129 Uiso 1 1 calc R . . . .
C74 C 0.0704(15) 0.2368(11) 0.5744(10) 0.034(5) Uani 1 1 d . U . . .
H74A H 0.103459 0.280578 0.568242 0.051 Uiso 1 1 calc R . . . .
H74B H 0.115390 0.201528 0.584529 0.051 Uiso 1 1 calc R . . . .
H74C H 0.034362 0.223872 0.533570 0.051 Uiso 1 1 calc R . . . .
C75 C -0.0883(14) 0.3210(11) 0.6318(11) 0.036(3) Uani 1 1 d . U . . .
H75A H -0.049357 0.361786 0.624072 0.054 Uiso 1 1 calc R . . . .
H75B H -0.129995 0.311562 0.592925 0.054 Uiso 1 1 calc R . . . .
H75C H -0.125110 0.328810 0.670951 0.054 Uiso 1 1 calc R . . . .
C76 C 0.0617(14) 0.2694(11) 0.7191(11) 0.036(3) Uani 1 1 d . U . . .
H76A H 0.096369 0.312017 0.710806 0.054 Uiso 1 1 calc R . . . .
H76B H 0.022837 0.275927 0.757416 0.054 Uiso 1 1 calc R . . . .
H76C H 0.105495 0.233016 0.728312 0.054 Uiso 1 1 calc R . . . .
C81 C -0.0940(19) -0.0135(11) 0.8790(12) 0.046(6) Uani 1 1 d . U . . .
H81A H -0.132771 -0.040007 0.908736 0.068 Uiso 1 1 calc R . . . .
H81B H -0.029670 -0.011377 0.896737 0.068 Uiso 1 1 calc R . . . .
H81C H -0.117273 0.032952 0.875679 0.068 Uiso 1 1 calc R . . . .
C82 C -0.2225(19) -0.0700(13) 0.7607(12) 0.055(6) Uani 1 1 d . U . . .
H82A H -0.256410 -0.097864 0.792235 0.082 Uiso 1 1 calc R . . . .
H82B H -0.251456 -0.025574 0.756523 0.082 Uiso 1 1 calc R . . . .
H82C H -0.224253 -0.093495 0.717270 0.082 Uiso 1 1 calc R . . . .
C83 C -0.048(2) -0.1444(10) 0.8086(14) 0.054(7) Uani 1 1 d . U . . .
H83A H -0.089097 -0.170209 0.837355 0.081 Uiso 1 1 calc R . . . .
H83B H -0.042560 -0.169646 0.766530 0.081 Uiso 1 1 calc R . . . .
H83C H 0.013554 -0.138165 0.830648 0.081 Uiso 1 1 calc R . . . .
C84 C 0.052(2) 0.0174(11) 0.6088(12) 0.048(6) Uani 1 1 d . U . . .
H84A H 0.075550 -0.005997 0.569891 0.072 Uiso 1 1 calc R . . . .
H84B H -0.001812 0.044329 0.595183 0.072 Uiso 1 1 calc R . . . .
H84C H 0.100534 0.047727 0.629227 0.072 Uiso 1 1 calc R . . . .
C85 C -0.061(2) -0.1154(13) 0.6282(14) 0.064(8) Uani 1 1 d . U . . .
H85A H -0.028832 -0.134313 0.590117 0.096 Uiso 1 1 calc R . . . .
H85B H -0.073274 -0.151894 0.659554 0.096 Uiso 1 1 calc R . . . .
H85C H -0.119264 -0.095900 0.612783 0.096 Uiso 1 1 calc R . . . .
C86 C 0.1275(19) -0.0852(11) 0.6963(13) 0.050(5) Uani 1 1 d . U . . .
C87 C 0.151(3) -0.1482(14) 0.692(2) 0.096(13) Uani 1 1 d . U . . .
H87A H 0.212707 -0.160378 0.704338 0.115 Uiso 1 1 calc R . . . .
H87B H 0.106934 -0.182444 0.676468 0.115 Uiso 1 1 calc R . . . .
C91 C 0.426(2) -0.0595(14) 0.7089(13) 0.066(8) Uani 1 1 d . U . . .
H91A H 0.457769 -0.101523 0.698226 0.099 Uiso 1 1 calc R . . . .
H91B H 0.462844 -0.032477 0.742227 0.099 Uiso 1 1 calc R . . . .
H91C H 0.364814 -0.071194 0.726438 0.099 Uiso 1 1 calc R . . . .
C92 C 0.343(2) -0.0626(14) 0.5724(13) 0.057(7) Uani 1 1 d . U . . .
H92A H 0.377321 -0.103586 0.561899 0.085 Uiso 1 1 calc R . . . .
H92B H 0.282826 -0.076125 0.590319 0.085 Uiso 1 1 calc R . . . .
H92C H 0.332307 -0.036428 0.531973 0.085 Uiso 1 1 calc R . . . .
C93 C 0.5282(19) 0.0091(14) 0.6045(19) 0.073(9) Uani 1 1 d . U . . .
H93A H 0.557802 -0.033757 0.593148 0.109 Uiso 1 1 calc R . . . .
H93B H 0.523751 0.037657 0.565137 0.109 Uiso 1 1 calc R . . . .
H93C H 0.565443 0.033507 0.639686 0.109 Uiso 1 1 calc R . . . .
C94 C 0.2781(17) 0.1242(13) 0.5276(12) 0.048(6) Uani 1 1 d . U . . .
H94A H 0.277090 0.167196 0.503539 0.072 Uiso 1 1 calc R . . . .
H94B H 0.306912 0.089103 0.500522 0.072 Uiso 1 1 calc R . . . .
H94C H 0.214384 0.109329 0.536739 0.072 Uiso 1 1 calc R . . . .
C95 C 0.4631(16) 0.1752(12) 0.5924(11) 0.040(5) Uani 1 1 d . U . . .
H95A H 0.455837 0.216539 0.566241 0.060 Uiso 1 1 calc R . . . .
H95B H 0.496004 0.187100 0.634769 0.060 Uiso 1 1 calc R . . . .
H95C H 0.498986 0.142132 0.567767 0.060 Uiso 1 1 calc R . . . .
C96 C 0.2876(15) 0.2009(12) 0.6600(12) 0.043(5) Uani 1 1 d . U . . .
H96A H 0.282575 0.243717 0.635955 0.065 Uiso 1 1 calc R . . . .
H96B H 0.225284 0.183061 0.669438 0.065 Uiso 1 1 calc R . . . .
H96C H 0.323419 0.209308 0.701888 0.065 Uiso 1 1 calc R . . . .
C101 C 0.165(2) -0.0136(16) 0.8792(16) 0.075(8) Uani 1 1 d . U . . .
H10A H 0.137123 -0.043431 0.912137 0.113 Uiso 1 1 calc R . . . .
H10B H 0.134247 0.030494 0.879633 0.113 Uiso 1 1 calc R . . . .
H10C H 0.156483 -0.035080 0.835007 0.113 Uiso 1 1 calc R . . . .
C102 C 0.348(3) -0.0826(14) 0.9042(16) 0.081(9) Uani 1 1 d . U . . .
H10D H 0.318523 -0.110417 0.938056 0.121 Uiso 1 1 calc R . . . .
H10E H 0.339871 -0.106168 0.860876 0.121 Uiso 1 1 calc R . . . .
H10F H 0.414017 -0.075697 0.915684 0.121 Uiso 1 1 calc R . . . .
C103 C 0.297(3) 0.0393(15) 0.9866(13) 0.072(8) Uani 1 1 d . U . . .
H10G H 0.269492 0.007005 1.017324 0.107 Uiso 1 1 calc R . . . .
H10H H 0.361971 0.049613 1.000704 0.107 Uiso 1 1 calc R . . . .
H10I H 0.262272 0.081563 0.986608 0.107 Uiso 1 1 calc R . . . .
C104 C 0.536(2) 0.0485(19) 0.887(3) 0.122(16) Uani 1 1 d . U . . .
H10J H 0.591875 0.077723 0.895042 0.183 Uiso 1 1 calc R . . . .
H10K H 0.519197 0.027093 0.928838 0.183 Uiso 1 1 calc R . . . .
H10L H 0.548159 0.012872 0.854078 0.183 Uiso 1 1 calc R . . . .
C105 C 0.428(3) 0.1727(19) 0.9193(19) 0.112(14) Uani 1 1 d . U . . .
H10M H 0.488222 0.197301 0.927324 0.169 Uiso 1 1 calc R . . . .
H10N H 0.382755 0.203958 0.900776 0.169 Uiso 1 1 calc R . . . .
H10O H 0.406783 0.154796 0.961239 0.169 Uiso 1 1 calc R . . . .
C106 C 0.4847(18) 0.1411(15) 0.7837(15) 0.062(7) Uani 1 1 d . U . . .
H10P H 0.543333 0.166136 0.794885 0.093 Uiso 1 1 calc R . . . .
H10Q H 0.494578 0.106878 0.748786 0.093 Uiso 1 1 calc R . . . .
H10R H 0.438143 0.173203 0.767878 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 4.0715(11) . ?
U1 Si2 3.304(6) . ?
U1 Si3 3.422(6) . ?
U1 Si6 3.418(6) . ?
U1 O1 2.082(15) . ?
U1 N1 2.267(17) . ?
U1 N2 2.274(17) . ?
U1 N3 2.256(16) . ?
U2 Si7 3.396(6) . ?
U2 Si9 3.444(6) . ?
U2 Si10 3.351(6) . ?
U2 O1 2.130(15) . ?
U2 O2 2.074(13) . ?
U2 N4 2.269(17) . ?
U2 N5 2.248(17) . ?
Si1 N1 1.742(19) . ?
Si1 C1 1.85(3) . ?
Si1 C2 1.90(2) . ?
Si1 C3 1.88(2) . ?
Si2 N1 1.734(19) . ?
Si2 C4 1.90(3) . ?
Si2 C5 1.89(3) . ?
Si2 C6 1.86(3) . ?
Si3 N2 1.740(18) . ?
Si3 C21 1.89(2) . ?
Si3 C22 1.86(2) . ?
Si3 C23 1.88(2) . ?
Si4 N2 1.748(19) . ?
Si4 C24 1.85(3) . ?
Si4 C25 1.89(3) . ?
Si4 C26 1.87(3) . ?
Si5 N3 1.735(17) . ?
Si5 C31 1.86(2) . ?
Si5 C32 1.87(3) . ?
Si5 C33 1.88(2) . ?
Si6 N3 1.787(18) . ?
Si6 C34 1.89(2) . ?
Si6 C35 1.914(19) . ?
Si6 C36 1.89(2) . ?
Si7 N4 1.761(18) . ?
Si7 C41 1.88(3) . ?
Si7 C42 1.88(2) . ?
Si7 C43 1.86(2) . ?
Si8 N4 1.716(18) . ?
Si8 C44 1.82(3) . ?
Si8 C45 1.84(3) . ?
Si8 C46 1.85(2) . ?
Si9 N5 1.737(18) . ?
Si9 C51 1.88(2) . ?
Si9 C52 1.83(2) . ?
Si9 C53 1.86(2) . ?
Si10 N5 1.723(18) . ?
Si10 C54 1.83(2) . ?
Si10 C55 1.88(3) . ?
Si10 C56 1.87(3) . ?
O2 C36 1.42(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.32(3) . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
U3 U4 4.0763(12) . ?
U3 Si11 3.335(6) . ?
U3 Si14 3.390(6) . ?
U3 Si16 3.422(6) . ?
U3 O3 2.069(15) . ?
U3 N6 2.285(17) . ?
U3 N7 2.261(18) . ?
U3 N8 2.257(17) . ?
U4 Si17 3.398(6) . ?
U4 Si18 3.407(6) . ?
U4 Si19 3.417(6) . ?
U4 O3 2.140(14) . ?
U4 O4 2.115(14) . ?
U4 N9 2.255(17) . ?
U4 N10 2.276(17) . ?
Si11 N6 1.74(2) . ?
Si11 C61 1.88(3) . ?
Si11 C62 1.89(2) . ?
Si11 C63 1.87(2) . ?
Si12 N6 1.73(2) . ?
Si12 C64 1.86(2) . ?
Si12 C65 1.86(3) . ?
Si12 C66 1.92(3) . ?
Si13 N7 1.70(2) . ?
Si13 C71 1.84(2) . ?
Si13 C72 1.85(3) . ?
Si13 C73 1.89(3) . ?
Si14 N7 1.812(19) . ?
Si14 C74 1.91(2) . ?
Si14 C75 1.89(2) . ?
Si14 C76 1.82(2) . ?
Si15 N8 1.795(19) . ?
Si15 C81 1.94(2) . ?
Si15 C82 1.87(3) . ?
Si15 C83 1.91(2) . ?
Si16 N8 1.722(19) . ?
Si16 C84 1.87(2) . ?
Si16 C85 1.87(2) . ?
Si16 C86 1.86(3) . ?
Si17 N9 1.720(18) . ?
Si17 C91 1.82(3) . ?
Si17 C92 1.83(3) . ?
Si17 C93 1.86(3) . ?
Si18 N9 1.744(18) . ?
Si18 C94 1.89(2) . ?
Si18 C95 1.85(2) . ?
Si18 C96 1.86(2) . ?
Si19 N10 1.728(19) . ?
Si19 C101 1.88(3) . ?
Si19 C102 1.83(3) . ?
Si19 C103 1.88(3) . ?
Si20 N10 1.74(2) . ?
Si20 C104 1.77(3) . ?
Si20 C105 1.92(3) . ?
Si20 C106 1.83(3) . ?
O4 C86 1.35(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.29(4) . ?
C87 H87A 0.9500 . ?
C87 H87B 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
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 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 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
Si2 U1 U2 138.08(14) . . ?
Si2 U1 Si3 92.55(15) . . ?
Si2 U1 Si6 140.07(16) . . ?
Si3 U1 U2 99.00(11) . . ?
Si6 U1 U2 67.46(11) . . ?
Si6 U1 Si3 116.08(14) . . ?
O1 U1 U2 15.0(4) . . ?
O1 U1 Si2 130.1(4) . . ?
O1 U1 Si3 87.4(4) . . ?
O1 U1 Si6 81.1(4) . . ?
O1 U1 N1 101.0(6) . . ?
O1 U1 N2 108.5(6) . . ?
O1 U1 N3 99.3(6) . . ?
N1 U1 U2 108.9(5) . . ?
N1 U1 Si2 29.4(5) . . ?
N1 U1 Si3 96.4(4) . . ?
N1 U1 Si6 147.5(4) . . ?
N1 U1 N2 107.9(6) . . ?
N2 U1 U2 116.3(5) . . ?
N2 U1 Si2 91.4(5) . . ?
N2 U1 Si3 27.1(5) . . ?
N2 U1 Si6 101.9(5) . . ?
N3 U1 U2 84.2(5) . . ?
N3 U1 Si2 112.6(5) . . ?
N3 U1 Si3 138.4(5) . . ?
N3 U1 Si6 28.3(4) . . ?
N3 U1 N1 121.9(6) . . ?
N3 U1 N2 115.9(6) . . ?
Si7 U2 U1 98.28(11) . . ?
Si7 U2 Si9 116.39(15) . . ?
Si9 U2 U1 135.95(11) . . ?
Si10 U2 U1 107.86(12) . . ?
Si10 U2 Si7 147.83(16) . . ?
Si10 U2 Si9 53.96(16) . . ?
O1 U2 U1 14.7(4) . . ?
O1 U2 Si7 102.4(4) . . ?
O1 U2 Si9 139.0(4) . . ?
O1 U2 Si10 98.8(4) . . ?
O1 U2 N4 116.6(6) . . ?
O1 U2 N5 122.4(6) . . ?
O2 U2 U1 82.5(4) . . ?
O2 U2 Si7 83.8(4) . . ?
O2 U2 Si9 75.6(4) . . ?
O2 U2 Si10 117.4(4) . . ?
O2 U2 O1 97.0(5) . . ?
O2 U2 N4 105.4(6) . . ?
O2 U2 N5 97.2(6) . . ?
N4 U2 U1 118.4(4) . . ?
N4 U2 Si7 28.2(4) . . ?
N4 U2 Si9 104.1(4) . . ?
N4 U2 Si10 119.7(4) . . ?
N5 U2 U1 127.0(5) . . ?
N5 U2 Si7 134.5(5) . . ?
N5 U2 Si9 26.2(4) . . ?
N5 U2 Si10 27.9(4) . . ?
N5 U2 N4 112.6(6) . . ?
N1 Si1 C1 114.8(10) . . ?
N1 Si1 C2 111.5(11) . . ?
N1 Si1 C3 111.0(12) . . ?
C1 Si1 C2 105.4(14) . . ?
C1 Si1 C3 105.2(12) . . ?
C3 Si1 C2 108.5(12) . . ?
N1 Si2 U1 39.9(6) . . ?
N1 Si2 C4 112.8(12) . . ?
N1 Si2 C5 113.9(12) . . ?
N1 Si2 C6 108.6(11) . . ?
C4 Si2 U1 111.5(9) . . ?
C5 Si2 U1 139.8(10) . . ?
C5 Si2 C4 107.5(13) . . ?
C6 Si2 U1 71.1(9) . . ?
C6 Si2 C4 106.1(14) . . ?
C6 Si2 C5 107.4(12) . . ?
N2 Si3 U1 36.5(6) . . ?
N2 Si3 C21 107.5(9) . . ?
N2 Si3 C22 111.3(9) . . ?
N2 Si3 C23 115.9(11) . . ?
C21 Si3 U1 73.6(6) . . ?
C22 Si3 U1 110.7(7) . . ?
C22 Si3 C21 108.9(10) . . ?
C22 Si3 C23 107.6(10) . . ?
C23 Si3 U1 139.7(8) . . ?
C23 Si3 C21 105.4(11) . . ?
N2 Si4 C24 113.5(12) . . ?
N2 Si4 C25 111.4(10) . . ?
N2 Si4 C26 112.4(10) . . ?
C24 Si4 C25 107.0(13) . . ?
C24 Si4 C26 105.4(13) . . ?
C26 Si4 C25 106.6(12) . . ?
N3 Si5 C31 109.8(9) . . ?
N3 Si5 C32 108.8(12) . . ?
N3 Si5 C33 116.4(10) . . ?
C31 Si5 C32 106.5(12) . . ?
C31 Si5 C33 107.6(11) . . ?
C32 Si5 C33 107.2(13) . . ?
N3 Si6 U1 36.8(5) . . ?
N3 Si6 C34 112.2(11) . . ?
N3 Si6 C35 109.2(9) . . ?
N3 Si6 C36 114.4(9) . . ?
C34 Si6 U1 136.9(8) . . ?
C34 Si6 C35 107.9(10) . . ?
C35 Si6 U1 74.6(7) . . ?
C36 Si6 U1 112.5(6) . . ?
C36 Si6 C34 108.5(10) . . ?
C36 Si6 C35 104.3(9) . . ?
N4 Si7 U2 37.5(6) . . ?
N4 Si7 C41 108.7(9) . . ?
N4 Si7 C42 111.2(10) . . ?
N4 Si7 C43 114.2(10) . . ?
C41 Si7 U2 73.8(7) . . ?
C42 Si7 U2 109.2(9) . . ?
C42 Si7 C41 106.0(12) . . ?
C43 Si7 U2 139.5(8) . . ?
C43 Si7 C41 107.0(11) . . ?
C43 Si7 C42 109.2(12) . . ?
N4 Si8 C44 112.7(11) . . ?
N4 Si8 C45 114.2(14) . . ?
N4 Si8 C46 110.7(11) . . ?
C44 Si8 C45 108.4(15) . . ?
C44 Si8 C46 106.5(13) . . ?
C45 Si8 C46 103.8(13) . . ?
N5 Si9 U2 34.8(6) . . ?
N5 Si9 C51 108.4(10) . . ?
N5 Si9 C52 113.2(11) . . ?
N5 Si9 C53 109.2(10) . . ?
C51 Si9 U2 102.9(8) . . ?
C52 Si9 U2 142.5(9) . . ?
C52 Si9 C51 108.5(12) . . ?
C52 Si9 C53 107.9(14) . . ?
C53 Si9 U2 79.6(8) . . ?
C53 Si9 C51 109.6(12) . . ?
N5 Si10 U2 37.6(6) . . ?
N5 Si10 C54 116.5(10) . . ?
N5 Si10 C55 110.6(10) . . ?
N5 Si10 C56 107.2(10) . . ?
C54 Si10 U2 132.7(8) . . ?
C54 Si10 C55 106.5(12) . . ?
C54 Si10 C56 104.0(12) . . ?
C55 Si10 U2 119.4(8) . . ?
C56 Si10 U2 70.2(8) . . ?
C56 Si10 C55 111.9(12) . . ?
U1 O1 U2 150.3(7) . . ?
C36 O2 U2 154.6(13) . . ?
Si1 N1 U1 131.3(10) . . ?
Si2 N1 U1 110.7(9) . . ?
Si2 N1 Si1 118.0(10) . . ?
Si3 N2 U1 116.4(9) . . ?
Si3 N2 Si4 116.7(10) . . ?
Si4 N2 U1 126.9(9) . . ?
Si5 N3 U1 126.9(9) . . ?
Si5 N3 Si6 117.1(9) . . ?
Si6 N3 U1 115.0(8) . . ?
Si7 N4 U2 114.3(9) . . ?
Si8 N4 U2 125.8(9) . . ?
Si8 N4 Si7 119.9(10) . . ?
Si9 N5 U2 119.0(9) . . ?
Si10 N5 U2 114.5(9) . . ?
Si10 N5 Si9 126.1(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 Si6 115.8(13) . . ?
C37 C36 Si6 126.4(18) . . ?
C37 C36 O2 118(2) . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C53 H53A 109.5 . . ?
Si9 C53 H53B 109.5 . . ?
Si9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 H56A 109.5 . . ?
Si10 C56 H56B 109.5 . . ?
Si10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si11 U3 U4 138.42(13) . . ?
Si11 U3 Si14 92.32(15) . . ?
Si11 U3 Si16 138.94(16) . . ?
Si14 U3 U4 100.52(10) . . ?
Si14 U3 Si16 116.23(15) . . ?
Si16 U3 U4 67.78(12) . . ?
O3 U3 U4 14.7(4) . . ?
O3 U3 Si11 130.9(4) . . ?
O3 U3 Si14 89.1(4) . . ?
O3 U3 Si16 81.1(4) . . ?
O3 U3 N6 102.2(6) . . ?
O3 U3 N7 112.3(6) . . ?
O3 U3 N8 94.1(6) . . ?
N6 U3 U4 109.3(5) . . ?
N6 U3 Si11 29.2(5) . . ?
N6 U3 Si14 98.4(4) . . ?
N6 U3 Si16 145.4(4) . . ?
N7 U3 U4 119.4(5) . . ?
N7 U3 Si11 90.3(5) . . ?
N7 U3 Si14 29.7(5) . . ?
N7 U3 Si16 100.5(5) . . ?
N7 U3 N6 109.6(6) . . ?
N8 U3 U4 79.4(5) . . ?
N8 U3 Si11 114.6(5) . . ?
N8 U3 Si14 139.7(5) . . ?
N8 U3 Si16 26.4(5) . . ?
N8 U3 N6 120.0(6) . . ?
N8 U3 N7 116.4(6) . . ?
Si17 U4 U3 139.09(11) . . ?
Si17 U4 Si18 53.99(15) . . ?
Si17 U4 Si19 113.20(16) . . ?
Si18 U4 U3 106.00(12) . . ?
Si18 U4 Si19 148.98(17) . . ?
Si19 U4 U3 99.91(12) . . ?
O3 U4 U3 14.2(4) . . ?
O3 U4 Si17 141.9(4) . . ?
O3 U4 Si18 98.0(4) . . ?
O3 U4 Si19 103.4(4) . . ?
O3 U4 N9 122.8(6) . . ?
O3 U4 N10 114.4(6) . . ?
O4 U4 U3 78.6(4) . . ?
O4 U4 Si17 79.6(4) . . ?
O4 U4 Si18 113.9(4) . . ?
O4 U4 Si19 87.5(4) . . ?
O4 U4 O3 92.5(6) . . ?
O4 U4 N9 98.8(6) . . ?
O4 U4 N10 110.7(6) . . ?
N9 U4 U3 127.3(4) . . ?
N9 U4 Si17 26.9(4) . . ?
N9 U4 Si18 27.3(5) . . ?
N9 U4 Si19 132.8(5) . . ?
N9 U4 N10 113.2(7) . . ?
N10 U4 U3 116.8(5) . . ?
N10 U4 Si17 103.2(5) . . ?
N10 U4 Si18 122.6(5) . . ?
N10 U4 Si19 26.9(5) . . ?
N6 Si11 U3 39.7(6) . . ?
N6 Si11 C61 110.2(10) . . ?
N6 Si11 C62 114.4(12) . . ?
N6 Si11 C63 114.5(12) . . ?
C61 Si11 U3 72.7(7) . . ?
C61 Si11 C62 103.7(12) . . ?
C62 Si11 U3 137.8(9) . . ?
C63 Si11 U3 113.0(10) . . ?
C63 Si11 C61 104.5(14) . . ?
C63 Si11 C62 108.5(13) . . ?
N6 Si12 C64 111.4(11) . . ?
N6 Si12 C65 111.5(11) . . ?
N6 Si12 C66 112.3(10) . . ?
C64 Si12 C65 109.5(13) . . ?
C64 Si12 C66 104.5(12) . . ?
C65 Si12 C66 107.3(13) . . ?
N7 Si13 C71 108.6(11) . . ?
N7 Si13 C72 114.7(12) . . ?
N7 Si13 C73 110.6(13) . . ?
C71 Si13 C72 107.4(14) . . ?
C71 Si13 C73 106.8(13) . . ?
C72 Si13 C73 108.4(18) . . ?
N7 Si14 U3 38.1(6) . . ?
N7 Si14 C74 112.5(9) . . ?
N7 Si14 C75 113.6(9) . . ?
N7 Si14 C76 109.8(9) . . ?
C74 Si14 U3 113.0(7) . . ?
C75 Si14 U3 136.1(7) . . ?
C75 Si14 C74 109.4(10) . . ?
C76 Si14 U3 73.4(7) . . ?
C76 Si14 C74 105.9(10) . . ?
C76 Si14 C75 105.1(10) . . ?
N8 Si15 C81 107.8(10) . . ?
N8 Si15 C82 114.9(10) . . ?
N8 Si15 C83 112.0(10) . . ?
C82 Si15 C81 110.1(12) . . ?
C82 Si15 C83 108.6(12) . . ?
C83 Si15 C81 102.7(11) . . ?
N8 Si16 U3 35.6(6) . . ?
N8 Si16 C84 109.9(10) . . ?
N8 Si16 C85 117.5(11) . . ?
N8 Si16 C86 107.4(10) . . ?
C84 Si16 U3 74.5(7) . . ?
C85 Si16 U3 137.5(10) . . ?
C85 Si16 C84 110.1(12) . . ?
C86 Si16 U3 111.5(7) . . ?
C86 Si16 C84 102.3(12) . . ?
C86 Si16 C85 108.5(13) . . ?
N9 Si17 U4 36.3(6) . . ?
N9 Si17 C91 107.9(10) . . ?
N9 Si17 C92 112.1(11) . . ?
N9 Si17 C93 112.1(10) . . ?
C91 Si17 U4 75.4(9) . . ?
C91 Si17 C92 108.2(14) . . ?
C91 Si17 C93 106.1(15) . . ?
C92 Si17 U4 108.3(9) . . ?
C92 Si17 C93 110.2(14) . . ?
C93 Si17 U4 138.5(10) . . ?
N9 Si18 U4 36.4(6) . . ?
N9 Si18 C94 112.8(10) . . ?
N9 Si18 C95 112.9(10) . . ?
N9 Si18 C96 106.3(10) . . ?
C94 Si18 U4 115.7(8) . . ?
C95 Si18 U4 132.8(8) . . ?
C95 Si18 C94 109.8(11) . . ?
C95 Si18 C96 106.6(11) . . ?
C96 Si18 U4 71.1(8) . . ?
C96 Si18 C94 108.2(11) . . ?
N10 Si19 U4 36.6(6) . . ?
N10 Si19 C101 108.5(11) . . ?
N10 Si19 C102 112.7(12) . . ?
N10 Si19 C103 113.5(12) . . ?
C101 Si19 U4 74.4(9) . . ?
C101 Si19 C103 104.5(15) . . ?
C102 Si19 U4 113.3(10) . . ?
C102 Si19 C101 109.2(16) . . ?
C102 Si19 C103 108.0(15) . . ?
C103 Si19 U4 136.5(10) . . ?
N10 Si20 C104 114.5(13) . . ?
N10 Si20 C105 111.4(15) . . ?
N10 Si20 C106 112.1(10) . . ?
C104 Si20 C105 109(2) . . ?
C104 Si20 C106 106.1(17) . . ?
C106 Si20 C105 103.2(16) . . ?
U3 O3 U4 151.1(7) . . ?
C86 O4 U4 162.0(16) . . ?
Si11 N6 U3 111.1(9) . . ?
Si12 N6 U3 130.3(10) . . ?
Si12 N6 Si11 118.4(10) . . ?
Si13 N7 U3 130.7(10) . . ?
Si13 N7 Si14 116.7(10) . . ?
Si14 N7 U3 112.2(9) . . ?
Si15 N8 U3 123.8(9) . . ?
Si16 N8 U3 118.0(9) . . ?
Si16 N8 Si15 117.1(10) . . ?
Si17 N9 U4 116.8(9) . . ?
Si17 N9 Si18 126.2(10) . . ?
Si18 N9 U4 116.3(9) . . ?
Si19 N10 U4 116.5(10) . . ?
Si19 N10 Si20 121.3(10) . . ?
Si20 N10 U4 122.1(9) . . ?
Si11 C61 H61A 109.5 . . ?
Si11 C61 H61B 109.5 . . ?
Si11 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si11 C62 H62A 109.5 . . ?
Si11 C62 H62B 109.5 . . ?
Si11 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si11 C63 H63A 109.5 . . ?
Si11 C63 H63B 109.5 . . ?
Si11 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si12 C64 H64A 109.5 . . ?
Si12 C64 H64B 109.5 . . ?
Si12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si12 C65 H65A 109.5 . . ?
Si12 C65 H65B 109.5 . . ?
Si12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si12 C66 H66A 109.5 . . ?
Si12 C66 H66B 109.5 . . ?
Si12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si13 C71 H71A 109.5 . . ?
Si13 C71 H71B 109.5 . . ?
Si13 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si13 C72 H72A 109.5 . . ?
Si13 C72 H72B 109.5 . . ?
Si13 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si13 C73 H73A 109.5 . . ?
Si13 C73 H73B 109.5 . . ?
Si13 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si14 C74 H74A 109.5 . . ?
Si14 C74 H74B 109.5 . . ?
Si14 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si14 C75 H75A 109.5 . . ?
Si14 C75 H75B 109.5 . . ?
Si14 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si14 C76 H76A 109.5 . . ?
Si14 C76 H76B 109.5 . . ?
Si14 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si15 C81 H81A 109.5 . . ?
Si15 C81 H81B 109.5 . . ?
Si15 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si15 C82 H82A 109.5 . . ?
Si15 C82 H82B 109.5 . . ?
Si15 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si15 C83 H83A 109.5 . . ?
Si15 C83 H83B 109.5 . . ?
Si15 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si16 C84 H84A 109.5 . . ?
Si16 C84 H84B 109.5 . . ?
Si16 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si16 C85 H85A 109.5 . . ?
Si16 C85 H85B 109.5 . . ?
Si16 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O4 C86 Si16 112.8(16) . . ?
C87 C86 Si16 128(3) . . ?
C87 C86 O4 119(3) . . ?
C86 C87 H87A 120.0 . . ?
C86 C87 H87B 120.0 . . ?
H87A C87 H87B 120.0 . . ?
Si17 C91 H91A 109.5 . . ?
Si17 C91 H91B 109.5 . . ?
Si17 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si17 C92 H92A 109.5 . . ?
Si17 C92 H92B 109.5 . . ?
Si17 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si17 C93 H93A 109.5 . . ?
Si17 C93 H93B 109.5 . . ?
Si17 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si18 C94 H94A 109.5 . . ?
Si18 C94 H94B 109.5 . . ?
Si18 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si18 C95 H95A 109.5 . . ?
Si18 C95 H95B 109.5 . . ?
Si18 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si18 C96 H96A 109.5 . . ?
Si18 C96 H96B 109.5 . . ?
Si18 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si19 C101 H10A 109.5 . . ?
Si19 C101 H10B 109.5 . . ?
Si19 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si19 C102 H10D 109.5 . . ?
Si19 C102 H10E 109.5 . . ?
Si19 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
Si19 C103 H10G 109.5 . . ?
Si19 C103 H10H 109.5 . . ?
Si19 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
Si20 C104 H10J 109.5 . . ?
Si20 C104 H10K 109.5 . . ?
Si20 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
Si20 C105 H10M 109.5 . . ?
Si20 C105 H10N 109.5 . . ?
Si20 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
Si20 C106 H10P 109.5 . . ?
Si20 C106 H10Q 109.5 . . ?
Si20 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si2 N1 Si1 178.0(15) . . . . ?
U1 Si3 N2 Si4 -177.6(19) . . . . ?
U1 Si6 N3 Si5 -169.1(18) . . . . ?
U1 Si6 C36 O2 -23.0(15) . . . . ?
U1 Si6 C36 C37 161.1(18) . . . . ?
U2 Si7 N4 Si8 -178.2(17) . . . . ?
U2 Si9 N5 Si10 -172(2) . . . . ?
U2 Si10 N5 Si9 173(2) . . . . ?
U2 O2 C36 Si6 -5(4) . . . . ?
U2 O2 C36 C37 171(2) . . . . ?
N3 Si6 C36 O2 -63.2(16) . . . . ?
N3 Si6 C36 C37 120.9(19) . . . . ?
C1 Si1 N1 U1 13.0(16) . . . . ?
C1 Si1 N1 Si2 -164.5(12) . . . . ?
C2 Si1 N1 U1 -106.7(14) . . . . ?
C2 Si1 N1 Si2 75.8(15) . . . . ?
C3 Si1 N1 U1 132.1(12) . . . . ?
C3 Si1 N1 Si2 -45.3(13) . . . . ?
C4 Si2 N1 U1 -96.7(13) . . . . ?
C4 Si2 N1 Si1 81.3(15) . . . . ?
C5 Si2 N1 U1 140.4(11) . . . . ?
C5 Si2 N1 Si1 -41.6(15) . . . . ?
C6 Si2 N1 U1 20.7(11) . . . . ?
C6 Si2 N1 Si1 -161.3(11) . . . . ?
C21 Si3 N2 U1 -22.8(13) . . . . ?
C21 Si3 N2 Si4 159.6(11) . . . . ?
C22 Si3 N2 U1 96.4(11) . . . . ?
C22 Si3 N2 Si4 -81.2(14) . . . . ?
C23 Si3 N2 U1 -140.3(11) . . . . ?
C23 Si3 N2 Si4 42.1(16) . . . . ?
C24 Si4 N2 U1 108.4(15) . . . . ?
C24 Si4 N2 Si3 -74.4(16) . . . . ?
C25 Si4 N2 U1 -130.7(13) . . . . ?
C25 Si4 N2 Si3 46.6(15) . . . . ?
C26 Si4 N2 U1 -11.2(17) . . . . ?
C26 Si4 N2 Si3 166.1(12) . . . . ?
C31 Si5 N3 U1 -14.3(16) . . . . ?
C31 Si5 N3 Si6 153.3(12) . . . . ?
C32 Si5 N3 U1 101.9(14) . . . . ?
C32 Si5 N3 Si6 -90.5(14) . . . . ?
C33 Si5 N3 U1 -136.9(13) . . . . ?
C33 Si5 N3 Si6 30.7(17) . . . . ?
C34 Si6 N3 U1 -140.5(10) . . . . ?
C34 Si6 N3 Si5 50.4(14) . . . . ?
C34 Si6 C36 O2 170.8(15) . . . . ?
C34 Si6 C36 C37 -5(2) . . . . ?
C35 Si6 N3 U1 -21.0(12) . . . . ?
C35 Si6 N3 Si5 169.9(11) . . . . ?
C35 Si6 C36 O2 56.0(16) . . . . ?
C35 Si6 C36 C37 -120(2) . . . . ?
C36 Si6 N3 U1 95.4(10) . . . . ?
C36 Si6 N3 Si5 -73.7(13) . . . . ?
C41 Si7 N4 U2 -22.1(13) . . . . ?
C41 Si7 N4 Si8 159.7(12) . . . . ?
C42 Si7 N4 U2 94.3(13) . . . . ?
C42 Si7 N4 Si8 -83.9(15) . . . . ?
C43 Si7 N4 U2 -141.5(10) . . . . ?
C43 Si7 N4 Si8 40.2(14) . . . . ?
C44 Si8 N4 U2 -125.8(13) . . . . ?
C44 Si8 N4 Si7 52.2(15) . . . . ?
C45 Si8 N4 U2 109.9(14) . . . . ?
C45 Si8 N4 Si7 -72.1(16) . . . . ?
C46 Si8 N4 U2 -6.7(15) . . . . ?
C46 Si8 N4 Si7 171.3(11) . . . . ?
C51 Si9 N5 U2 86.1(12) . . . . ?
C51 Si9 N5 Si10 -86.4(15) . . . . ?
C52 Si9 N5 U2 -153.5(13) . . . . ?
C52 Si9 N5 Si10 34.0(19) . . . . ?
C53 Si9 N5 U2 -33.3(15) . . . . ?
C53 Si9 N5 Si10 154.2(14) . . . . ?
C54 Si10 N5 U2 126.5(12) . . . . ?
C54 Si10 N5 Si9 -60.8(18) . . . . ?
C55 Si10 N5 U2 -111.8(12) . . . . ?
C55 Si10 N5 Si9 60.9(17) . . . . ?
C56 Si10 N5 U2 10.5(14) . . . . ?
C56 Si10 N5 Si9 -176.7(13) . . . . ?
U3 Si11 N6 Si12 175.0(16) . . . . ?
U3 Si14 N7 Si13 -174.1(18) . . . . ?
U3 Si16 N8 Si15 168.5(19) . . . . ?
U3 Si16 C86 O4 -23.5(19) . . . . ?
U3 Si16 C86 C87 161(3) . . . . ?
U4 Si17 N9 Si18 -169.8(19) . . . . ?
U4 Si18 N9 Si17 169.9(19) . . . . ?
U4 Si19 N10 Si20 -178.5(18) . . . . ?
U4 O4 C86 Si16 -8(6) . . . . ?
U4 O4 C86 C87 168(4) . . . . ?
N8 Si16 C86 O4 -61.1(18) . . . . ?
N8 Si16 C86 C87 123(3) . . . . ?
C61 Si11 N6 U3 20.4(12) . . . . ?
C61 Si11 N6 Si12 -164.6(12) . . . . ?
C62 Si11 N6 U3 136.7(10) . . . . ?
C62 Si11 N6 Si12 -48.3(15) . . . . ?
C63 Si11 N6 U3 -97.1(14) . . . . ?
C63 Si11 N6 Si12 77.9(16) . . . . ?
C64 Si12 N6 U3 129.8(13) . . . . ?
C64 Si12 N6 Si11 -44.1(15) . . . . ?
C65 Si12 N6 U3 -107.5(14) . . . . ?
C65 Si12 N6 Si11 78.6(14) . . . . ?
C66 Si12 N6 U3 12.9(16) . . . . ?
C66 Si12 N6 Si11 -161.0(12) . . . . ?
C71 Si13 N7 U3 -7.2(18) . . . . ?
C71 Si13 N7 Si14 165.6(12) . . . . ?
C72 Si13 N7 U3 -127.4(17) . . . . ?
C72 Si13 N7 Si14 45.4(18) . . . . ?
C73 Si13 N7 U3 109.7(16) . . . . ?
C73 Si13 N7 Si14 -77.5(16) . . . . ?
C74 Si14 N7 U3 99.1(10) . . . . ?
C74 Si14 N7 Si13 -75.0(14) . . . . ?
C75 Si14 N7 U3 -135.9(10) . . . . ?
C75 Si14 N7 Si13 50.0(15) . . . . ?
C76 Si14 N7 U3 -18.6(13) . . . . ?
C76 Si14 N7 Si13 167.3(11) . . . . ?
C81 Si15 N8 U3 -35.1(15) . . . . ?
C81 Si15 N8 Si16 157.2(12) . . . . ?
C82 Si15 N8 U3 88.1(14) . . . . ?
C82 Si15 N8 Si16 -79.7(15) . . . . ?
C83 Si15 N8 U3 -147.3(13) . . . . ?
C83 Si15 N8 Si16 44.9(16) . . . . ?
C84 Si16 N8 U3 -7.6(15) . . . . ?
C84 Si16 N8 Si15 160.9(13) . . . . ?
C84 Si16 C86 O4 54.5(18) . . . . ?
C84 Si16 C86 C87 -121(3) . . . . ?
C85 Si16 N8 U3 -134.5(14) . . . . ?
C85 Si16 N8 Si15 34.0(18) . . . . ?
C85 Si16 C86 O4 170.9(16) . . . . ?
C85 Si16 C86 C87 -5(3) . . . . ?
C86 Si16 N8 U3 102.9(11) . . . . ?
C86 Si16 N8 Si15 -88.6(13) . . . . ?
C91 Si17 N9 U4 -27.8(15) . . . . ?
C91 Si17 N9 Si18 162.4(15) . . . . ?
C92 Si17 N9 U4 91.2(13) . . . . ?
C92 Si17 N9 Si18 -78.6(16) . . . . ?
C93 Si17 N9 U4 -144.3(14) . . . . ?
C93 Si17 N9 Si18 45.9(19) . . . . ?
C94 Si18 N9 U4 -102.8(12) . . . . ?
C94 Si18 N9 Si17 67.1(16) . . . . ?
C95 Si18 N9 U4 132.0(10) . . . . ?
C95 Si18 N9 Si17 -58.1(16) . . . . ?
C96 Si18 N9 U4 15.5(12) . . . . ?
C96 Si18 N9 Si17 -174.6(12) . . . . ?
C101 Si19 N10 U4 -22.1(15) . . . . ?
C101 Si19 N10 Si20 159.4(14) . . . . ?
C102 Si19 N10 U4 99.0(15) . . . . ?
C102 Si19 N10 Si20 -79.5(18) . . . . ?
C103 Si19 N10 U4 -137.8(13) . . . . ?
C103 Si19 N10 Si20 43.7(18) . . . . ?
C104 Si20 N10 U4 -127(2) . . . . ?
C104 Si20 N10 Si19 52(2) . . . . ?
C105 Si20 N10 U4 109.3(17) . . . . ?
C105 Si20 N10 Si19 -72.3(19) . . . . ?
C106 Si20 N10 U4 -5.9(17) . . . . ?
C106 Si20 N10 Si19 172.6(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.585
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6313(15) 27330 49370 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3687(15) 0 49370 nmt -0.9997 -0.0520 -0.0010 -0.0160 0.9999 0.0017 0.0029
-0.0368 -0.9984

_twin_special_details            
;
Component 2 rotated by -179.8917° 
 around [-0.03 1.00 -0.02] (reciprocal) or [-0.01 1.00 0.00] (direct)
;
####################################################################### 
# 
# 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_ctp280
_database_code_depnum_ccdc_archive 'CCDC 1913258'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H108 N7 Si12 U2, 2(C7 H8)'
_chemical_formula_sum            'C50 H124 N7 Si12 U2'
_chemical_formula_weight         1636.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H124 N7 Si12 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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.65806(12)
_cell_length_b                   31.4333(2)
_cell_length_c                   17.60034(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.2211(11)
_cell_angle_gamma                90
_cell_volume                     7609.56(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41543
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      75.5820
_cell_measurement_theta_min      3.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20756
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 5 0.1572
0 20 1 0.0218
9 2 -5 0.1536
0 -20 -1 0.0483
0 8 -10 0.0253
8 -10 -5 0.1559
1 -9 9 0.0480
0 -13 -8 0.0435
1 13 8 0.0331
-5 17 4 0.0661
3 19 0 0.0397
-4 2 11 0.0899

_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.071
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
-9.4103 0.0527 5.4898 0.2956 0.3840 0.8748
0.1410 20.2762 1.1272 -0.5304 -0.6930 0.4883
9.3782 2.0526 -5.3456 -0.3492 -0.4540 -0.8197
-0.2714 -20.2748 -1.0511 0.5344 0.6983 -0.4762
-0.3827 8.2601 -9.6368 0.5659 -0.8221 0.0621
8.1254 -10.2988 -4.7272 -0.0356 0.0496 -0.9981
0.7195 -8.6403 9.3819 -0.5640 0.8193 -0.1034
0.0003 -12.9992 -8.0012 0.8732 0.0512 -0.4455
0.9997 12.9990 8.0014 -0.9480 -0.0608 0.3626
-4.9996 17.0005 4.0004 -0.2885 -0.3674 0.8857
3.0002 19.0002 0.0016 -0.6333 -0.7337 0.2020
-4.0004 1.9989 11.0000 -0.5598 0.5569 0.5674

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.184
_diffrn_reflns_theta_min         2.812
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  39.00   1.00    3.00    --  -40.66  19.00-120.00   96
  2  ω   -115.00 -16.00   1.00    3.00    --  -40.66 -38.00  60.00   99
  3  ω     27.00  54.00   1.00    3.00    --   40.66-125.00-120.00   27
  4  ω     28.00  97.00   1.00    3.00    --   40.66-125.00 -90.00   69
  5  ω    -31.00  69.00   1.00    3.00    --   40.66 -57.00 -60.00  100
  6  ω     28.00  84.00   1.00    3.00    --   40.66-125.00  90.00   56
  7  ω     74.00 113.00   1.00   12.00    --  112.00-111.00 150.00   39
  8  ω     36.00  62.00   1.00   12.00    --  112.00-111.00 150.00   26
  9  ω     41.00 136.00   1.00   12.00    --  112.00 -61.00 150.00   95
 10  ω     36.00  70.00   1.00   12.00    --  112.00 -77.00  30.00   34
 11  ω     84.00 116.00   1.00   12.00    --  112.00  30.00-120.00   32
 12  ω    116.00 143.00   1.00   12.00    --  112.00 111.00 120.00   27
 13  ω     55.00  82.00   1.00   12.00    --  112.00-111.00-120.00   27
 14  ω     85.00 111.00   1.00   12.00    --  112.00-111.00-120.00   26
 15  ω     48.00 113.00   1.00   12.00    --  112.00-111.00 -30.00   65
 16  ω     84.00 178.00   1.00   12.00    --  112.00  30.00-180.00   94
 17  ω     59.00 113.00   1.00   12.00    --  112.00-111.00  90.00   54
 18  ω     44.00  88.00   1.00   12.00    --  112.00 -61.00  90.00   44
 19  ω     68.00 113.00   1.00   12.00    --  112.00-111.00 -60.00   45
 20  ω     46.00  72.00   1.00   12.00    --  112.00-111.00-150.00   26
 21  ω     76.00 113.00   1.00   12.00    --  112.00-111.00-150.00   37
 22  ω     59.00  89.00   1.00   12.00    --  112.00-111.00 120.00   30
 23  ω    108.00 137.00   1.00   12.00    --  112.00 111.00-180.00   29
 24  ω    112.00 177.00   1.00   12.00    --  112.00 111.00  90.00   65
 25  ω     65.00  94.00   1.00   12.00    --  112.00  15.00 -30.00   29
 26  ω    101.00 155.00   1.00   12.00    --  112.00  15.00 -30.00   54
 27  ω     55.00  80.00   1.00   12.00    --  112.00 -61.00 120.00   25
 28  ω    115.00 140.00   1.00   12.00    --  112.00 -61.00 120.00   25
 29  ω     70.00 113.00   1.00   12.00    --  112.00-111.00  30.00   43
 30  ω     43.00  91.00   1.00   12.00    --  112.00 -94.00 -30.00   48
 31  ω    116.00 143.00   1.00   12.00    --  112.00 -77.00  60.00   27
 32  ω     30.00  71.00   1.00   12.00    --  112.00 -94.00  30.00   41
 33  ω    116.00 178.00   1.00   12.00    --  112.00  15.00  90.00   62
 34  ω     62.00  88.00   1.00   12.00    --  112.00  15.00  90.00   26
 35  ω     36.00 109.00   1.00   12.00    --  112.00 -30.00-180.00   73
 36  ω    106.00 131.00   1.00   12.00    --  112.00 -61.00  90.00   25
 37  ω     37.00 106.00   1.00   12.00    --  112.00 -30.00   0.00   69
 38  ω     37.00  67.00   1.00   12.00    --  112.00 -94.00   0.00   30
;
_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      -0.0748111000
_diffrn_orient_matrix_UB_12      -0.0215122000
_diffrn_orient_matrix_UB_13      -0.0741885000
_diffrn_orient_matrix_UB_21      -0.0095757000
_diffrn_orient_matrix_UB_22      -0.0371084000
_diffrn_orient_matrix_UB_23      0.0538856000
_diffrn_orient_matrix_UB_31      -0.0828136000
_diffrn_orient_matrix_UB_32      0.0237039000
_diffrn_orient_matrix_UB_33      0.0171598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14974
_reflns_number_total             15824
_reflns_odcompleteness_completeness 99.95
_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.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         15824
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+41.1699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C86B-C81B = C77B-C71B = C81A-C87A = C71A-C77A
 1.5 with sigma of 0.02
 C20-C86B \\sim C86B-C82B \\sim C82A-C87A \\sim C87A-C86A \\sim C76A-C77A \\sim
C77A-C72A \\sim C72B-
 C77B \\sim C77B-C76B
 with sigma of 0.02
3. Restrained planarity
 C20, C81B, C82B, C83B, C84B, C85B, C86B
 with sigma of 0.1
 C81A, C82A, C83A, C84A, C85A, C86A, C87A
 with sigma of 0.1
 C71A, C72A, C73A, C74A, C75A, C76A, C77A
 with sigma of 0.1
 C71B, C72B, C73B, C74B, C75B, C76B, C77B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C71A \\sim C76A \\sim C75A \\sim C74A \\sim C73A \\sim C72A \\sim C71B \\sim
C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim C81A \\sim C86A \\sim
C85A \\sim C84A \\sim C83A \\sim C82A \\sim C81B \\sim C20 \\sim C85B \\sim
C84B \\sim C83B \\sim C82B \\sim C87A \\sim C86B \\sim C77B \\sim C77A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C81B)=Sof(C82B)=Sof(H82B)=Sof(C83B)=Sof(H83B)=Sof(C84B)=Sof(H84B)=
 Sof(C85B)=Sof(H85B)=Sof(C20)=Sof(H20)=Sof(C86B)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 1-FVAR(1)
 Sof(C81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86D)=Sof(C87A)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=FVAR(1)
 Sof(C71B)=Sof(C76B)=Sof(H76B)=Sof(C75B)=Sof(H75B)=Sof(C74B)=Sof(H74B)=
 Sof(C73B)=Sof(H73B)=Sof(C72B)=Sof(H72B)=Sof(C77B)=Sof(H77D)=Sof(H77E)=
 Sof(H77F)=1-FVAR(2)
 Sof(C71A)=Sof(C76A)=Sof(H76A)=Sof(C75A)=Sof(H75A)=Sof(C74A)=Sof(H74A)=
 Sof(C73A)=Sof(H73A)=Sof(C72A)=Sof(H72A)=Sof(C77A)=Sof(H77A)=Sof(H77B)=
 Sof(H77C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C82B(H82B), C83B(H83B), C84B(H84B), C85B(H85B), C20(H20), C76A(H76A),
 C75A(H75A), C74A(H74A), C73A(H73A), C72A(H72A), C76B(H76B), C75B(H75B),
 C74B(H74B), C73B(H73B), C72B(H72B), C82A(H82A), C83A(H83A), C84A(H84A),
 C85A(H85A), C86A(H86D)
6.b Fitted hexagon refined as free rotating group:
 C81B(C82B,C83B,C84B,C85B,C20), C71A(C76A,C75A,C74A,C73A,C72A), C71B(C76B,C75B,
 C74B,C73B,C72B), C81A(C82A,C83A,C84A,C85A,C86A)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C86B(H86A,H86B,H86C), C77A(H77A,H77B,
 H77C), C77B(H77D,H77E,H77F), C87A(H87A,H87B,H87C)
;
_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 0.84725(2) 0.35031(2) 0.60585(2) 0.01912(5) Uani 1 1 d . . . . .
U2 U 0.57444(2) 0.34050(2) 0.63675(2) 0.01882(5) Uani 1 1 d . . . . .
Si1 Si 0.89406(11) 0.34662(4) 0.41464(9) 0.0254(3) Uani 1 1 d . . . . .
Si2 Si 0.76902(10) 0.41504(4) 0.44220(9) 0.0249(3) Uani 1 1 d . . . . .
Si3 Si 0.86556(11) 0.24314(4) 0.57679(9) 0.0276(3) Uani 1 1 d . . . . .
Si4 Si 1.05067(11) 0.27814(5) 0.69018(10) 0.0319(3) Uani 1 1 d . . . . .
Si5 Si 0.96431(11) 0.39315(5) 0.79350(9) 0.0306(3) Uani 1 1 d . . . . .
Si6 Si 1.01478(11) 0.43957(5) 0.66637(10) 0.0308(3) Uani 1 1 d . . . . .
Si7 Si 0.52962(11) 0.34318(5) 0.82755(9) 0.0296(3) Uani 1 1 d . . . . .
Si8 Si 0.62308(12) 0.41820(5) 0.78229(10) 0.0320(3) Uani 1 1 d . . . . .
Si9 Si 0.60003(10) 0.23604(4) 0.69242(9) 0.0243(3) Uani 1 1 d . . . . .
Si10 Si 0.40529(10) 0.25134(4) 0.56944(9) 0.0254(3) Uani 1 1 d . . . . .
Si11 Si 0.44291(10) 0.36782(4) 0.44080(8) 0.0248(3) Uani 1 1 d . . . . .
Si12 Si 0.37083(10) 0.41366(5) 0.55619(9) 0.0279(3) Uani 1 1 d . . . . .
N1 N 0.7085(3) 0.34502(14) 0.6212(3) 0.0283(9) Uani 1 1 d . . . . .
N2 N 0.8410(3) 0.37030(13) 0.4800(2) 0.0220(8) Uani 1 1 d . . . . .
N3 N 0.9297(3) 0.28775(14) 0.6269(3) 0.0249(9) Uani 1 1 d . . . . .
N4 N 0.9512(3) 0.39741(14) 0.6910(3) 0.0263(9) Uani 1 1 d . . . . .
N5 N 0.5719(3) 0.36748(14) 0.7555(3) 0.0256(9) Uani 1 1 d . . . . .
N6 N 0.5179(3) 0.27286(12) 0.6313(3) 0.0216(8) Uani 1 1 d . . . . .
N7 N 0.4518(3) 0.37617(13) 0.5417(3) 0.0233(8) Uani 1 1 d . . . . .
C1 C 1.0129(4) 0.32077(19) 0.4716(4) 0.0327(12) Uani 1 1 d . . . . .
H1A H 1.059978 0.342546 0.500406 0.049 Uiso 1 1 calc GR . . . .
H1B H 1.037032 0.305728 0.433615 0.049 Uiso 1 1 calc GR . . . .
H1C H 1.003862 0.300480 0.510714 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.9244(5) 0.3852(2) 0.3451(4) 0.0365(13) Uani 1 1 d . . . . .
H2A H 0.864770 0.399166 0.310522 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.954240 0.369782 0.311285 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.969920 0.406610 0.377372 0.055 Uiso 1 1 calc GR . . . .
C3 C 0.8091(5) 0.3069(2) 0.3465(4) 0.0382(13) Uani 1 1 d . . . . .
H3A H 0.791745 0.285348 0.379432 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.841009 0.293139 0.312423 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.750133 0.321431 0.312162 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.8320(5) 0.46399(18) 0.4247(4) 0.0357(13) Uani 1 1 d . . . . .
H4A H 0.888848 0.469924 0.472907 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.787143 0.488183 0.413850 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.852992 0.459471 0.378123 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.6704(4) 0.4055(2) 0.3425(4) 0.0361(13) Uani 1 1 d . . . . .
H5A H 0.699407 0.400989 0.300640 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.627273 0.430317 0.328313 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.632989 0.380307 0.346398 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.7165(4) 0.43072(16) 0.5213(3) 0.0276(11) Uani 1 1 d . . . . .
H6A H 0.666681 0.410084 0.521926 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.687221 0.459052 0.508821 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.768218 0.431236 0.574479 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.8681(5) 0.19842(19) 0.6479(4) 0.0388(14) Uani 1 1 d . . . . .
H21A H 0.934953 0.188100 0.672848 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.826589 0.175192 0.617896 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.844134 0.208578 0.690210 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.7368(4) 0.25989(18) 0.5223(4) 0.0310(11) Uani 1 1 d . . . . .
H22A H 0.705613 0.266716 0.561891 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.701421 0.236663 0.487363 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.736090 0.285050 0.489251 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.9069(5) 0.2188(2) 0.4967(4) 0.0399(14) Uani 1 1 d . . . . .
H23A H 0.917738 0.241346 0.462243 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.856844 0.199259 0.463500 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.967564 0.203165 0.522428 0.060 Uiso 1 1 calc GR . . . .
C24 C 1.0547(5) 0.2615(2) 0.7936(4) 0.0465(16) Uani 1 1 d . . . . .
H24A H 1.026408 0.283998 0.817083 0.070 Uiso 1 1 calc GR . . . .
H24B H 1.122353 0.256710 0.828258 0.070 Uiso 1 1 calc GR . . . .
H24C H 1.017462 0.235213 0.789456 0.070 Uiso 1 1 calc GR . . . .
C25 C 1.1317(4) 0.3251(2) 0.6976(4) 0.0401(14) Uani 1 1 d . . . . .
H25A H 1.134578 0.331554 0.643987 0.060 Uiso 1 1 calc GR . . . .
H25B H 1.197197 0.318630 0.735088 0.060 Uiso 1 1 calc GR . . . .
H25C H 1.105814 0.349753 0.717596 0.060 Uiso 1 1 calc GR . . . .
C26 C 1.1123(5) 0.2347(2) 0.6537(4) 0.0437(15) Uani 1 1 d . . . . .
H26A H 1.077860 0.207781 0.652162 0.066 Uiso 1 1 calc GR . . . .
H26B H 1.179688 0.231877 0.690581 0.066 Uiso 1 1 calc GR . . . .
H26C H 1.111811 0.241524 0.599230 0.066 Uiso 1 1 calc GR . . . .
C31 C 0.8789(4) 0.3504(2) 0.8021(4) 0.0352(13) Uani 1 1 d . . . . .
H31A H 0.811740 0.360378 0.777663 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.892365 0.343760 0.859324 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.888173 0.324836 0.773769 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.9355(5) 0.4442(2) 0.8357(4) 0.0400(14) Uani 1 1 d . . . . .
H32A H 0.979394 0.466605 0.830546 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.943869 0.440217 0.892954 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.868078 0.452342 0.805635 0.060 Uiso 1 1 calc GR . . . .
C33 C 1.0869(5) 0.3762(3) 0.8645(4) 0.0464(16) Uani 1 1 d . . . . .
H33A H 1.103106 0.348177 0.848097 0.070 Uiso 1 1 calc GR . . . .
H33B H 1.085641 0.374497 0.919697 0.070 Uiso 1 1 calc GR . . . .
H33C H 1.135968 0.396932 0.862664 0.070 Uiso 1 1 calc GR . . . .
C34 C 0.9410(5) 0.48985(19) 0.6464(4) 0.0426(15) Uani 1 1 d . . . . .
H34A H 0.879148 0.485031 0.602388 0.064 Uiso 1 1 calc GR . . . .
H34B H 0.977061 0.512532 0.631004 0.064 Uiso 1 1 calc GR . . . .
H34C H 0.928364 0.498218 0.695508 0.064 Uiso 1 1 calc GR . . . .
C35 C 1.1328(5) 0.4528(3) 0.7487(4) 0.0487(17) Uani 1 1 d . . . . .
H35A H 1.119712 0.462658 0.796769 0.073 Uiso 1 1 calc GR . . . .
H35B H 1.166167 0.475287 0.729887 0.073 Uiso 1 1 calc GR . . . .
H35C H 1.173958 0.427391 0.762353 0.073 Uiso 1 1 calc GR . . . .
C36 C 1.0520(4) 0.42629(19) 0.5781(4) 0.0341(12) Uani 1 1 d . . . . .
H36A H 1.103079 0.404575 0.593955 0.051 Uiso 1 1 calc GR . . . .
H36B H 1.076666 0.451917 0.560035 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.995721 0.415383 0.533797 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.4259(4) 0.30628(19) 0.7786(4) 0.0333(12) Uani 1 1 d . . . . .
H41A H 0.368353 0.322833 0.747671 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.411711 0.289713 0.820324 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.443213 0.286963 0.742000 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.4792(5) 0.3817(2) 0.8845(4) 0.0430(15) Uani 1 1 d . . . . .
H42A H 0.530710 0.401167 0.915864 0.064 Uiso 1 1 calc GR . . . .
H42B H 0.454145 0.366043 0.921251 0.064 Uiso 1 1 calc GR . . . .
H42C H 0.426309 0.398111 0.846050 0.064 Uiso 1 1 calc GR . . . .
C43 C 0.6304(5) 0.3138(2) 0.9061(4) 0.0413(14) Uani 1 1 d . . . . .
H43A H 0.661043 0.293945 0.879365 0.062 Uiso 1 1 calc GR . . . .
H43B H 0.603785 0.298018 0.941701 0.062 Uiso 1 1 calc GR . . . .
H43C H 0.679013 0.334237 0.938317 0.062 Uiso 1 1 calc GR . . . .
C44 C 0.5372(6) 0.4616(2) 0.7865(5) 0.0476(17) Uani 1 1 d . . . . .
H44A H 0.564745 0.489262 0.780441 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.527155 0.460557 0.838731 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.474793 0.457668 0.742624 0.071 Uiso 1 1 calc GR . . . .
C45 C 0.7230(5) 0.4190(2) 0.8836(4) 0.0457(16) Uani 1 1 d . . . . .
H45A H 0.695114 0.415487 0.926448 0.069 Uiso 1 1 calc GR . . . .
H45B H 0.757468 0.446282 0.890843 0.069 Uiso 1 1 calc GR . . . .
H45C H 0.768609 0.395779 0.886532 0.069 Uiso 1 1 calc GR . . . .
C46 C 0.6744(4) 0.43505(19) 0.7032(4) 0.0340(12) Uani 1 1 d . . . . .
H46A H 0.733710 0.418797 0.709752 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.689871 0.465470 0.709204 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.626538 0.429688 0.649331 0.051 Uiso 1 1 calc GR . . . .
C51 C 0.5674(4) 0.21320(19) 0.7779(4) 0.0335(12) Uani 1 1 d . . . . .
H51A H 0.561278 0.236236 0.813373 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.618329 0.193430 0.808933 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.505382 0.197978 0.756164 0.050 Uiso 1 1 calc GR . . . .
C52 C 0.7183(4) 0.26476(17) 0.7421(3) 0.0286(11) Uani 1 1 d . . . . .
H52A H 0.748379 0.271087 0.701627 0.043 Uiso 1 1 calc GR . . . .
H52B H 0.762015 0.246783 0.784735 0.043 Uiso 1 1 calc GR . . . .
H52C H 0.706001 0.291382 0.765959 0.043 Uiso 1 1 calc GR . . . .
C53 C 0.6212(4) 0.18919(17) 0.6349(4) 0.0318(12) Uani 1 1 d . . . . .
H53A H 0.559915 0.173829 0.609908 0.048 Uiso 1 1 calc GR . . . .
H53B H 0.669079 0.170178 0.672107 0.048 Uiso 1 1 calc GR . . . .
H53C H 0.645641 0.199044 0.592736 0.048 Uiso 1 1 calc GR . . . .
C54 C 0.3632(4) 0.2044(2) 0.6151(4) 0.0370(13) Uani 1 1 d . . . . .
H54A H 0.410983 0.181370 0.624734 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.300265 0.194542 0.577780 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.356598 0.212854 0.666521 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.4124(4) 0.23150(19) 0.4706(4) 0.0352(12) Uani 1 1 d . . . . .
H55A H 0.431252 0.254948 0.442461 0.053 Uiso 1 1 calc GR . . . .
H55B H 0.348783 0.220490 0.436796 0.053 Uiso 1 1 calc GR . . . .
H55C H 0.460901 0.208730 0.481287 0.053 Uiso 1 1 calc GR . . . .
C56 C 0.3030(4) 0.29020(19) 0.5502(4) 0.0330(12) Uani 1 1 d . . . . .
H56A H 0.288482 0.294354 0.600041 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.245224 0.279138 0.507675 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.321743 0.317450 0.532865 0.050 Uiso 1 1 calc GR . . . .
C61 C 0.5440(4) 0.33156(17) 0.4410(3) 0.0293(11) Uani 1 1 d . . . . .
H61A H 0.606150 0.346605 0.463253 0.044 Uiso 1 1 calc GR . . . .
H61B H 0.534277 0.322515 0.385452 0.044 Uiso 1 1 calc GR . . . .
H61C H 0.544588 0.306536 0.474375 0.044 Uiso 1 1 calc GR . . . .
C62 C 0.4509(4) 0.41839(19) 0.3880(4) 0.0330(12) Uani 1 1 d . . . . .
H62A H 0.395178 0.436524 0.384340 0.049 Uiso 1 1 calc GR . . . .
H62B H 0.450471 0.411971 0.333343 0.049 Uiso 1 1 calc GR . . . .
H62C H 0.511280 0.433235 0.418427 0.049 Uiso 1 1 calc GR . . . .
C63 C 0.3295(4) 0.3404(2) 0.3739(4) 0.0353(13) Uani 1 1 d . . . . .
H63A H 0.321987 0.313259 0.398395 0.053 Uiso 1 1 calc GR . . . .
H63B H 0.334571 0.335227 0.320584 0.053 Uiso 1 1 calc GR . . . .
H63C H 0.273012 0.358514 0.367852 0.053 Uiso 1 1 calc GR . . . .
C64 C 0.3357(4) 0.4010(2) 0.6464(4) 0.0351(13) Uani 1 1 d . . . . .
H64A H 0.288884 0.377485 0.633067 0.053 Uiso 1 1 calc GR . . . .
H64B H 0.306212 0.426106 0.661380 0.053 Uiso 1 1 calc GR . . . .
H64C H 0.393739 0.392691 0.691804 0.053 Uiso 1 1 calc GR . . . .
C65 C 0.2512(4) 0.4174(2) 0.4711(4) 0.0414(15) Uani 1 1 d . . . . .
H65A H 0.261950 0.426699 0.421754 0.062 Uiso 1 1 calc GR . . . .
H65B H 0.209340 0.437948 0.485182 0.062 Uiso 1 1 calc GR . . . .
H65C H 0.219647 0.389409 0.461918 0.062 Uiso 1 1 calc GR . . . .
C66 C 0.4242(5) 0.46853(19) 0.5665(5) 0.0428(15) Uani 1 1 d . . . . .
H66A H 0.489540 0.468320 0.607507 0.064 Uiso 1 1 calc GR . . . .
H66B H 0.382873 0.488366 0.582889 0.064 Uiso 1 1 calc GR . . . .
H66C H 0.428114 0.477570 0.514391 0.064 Uiso 1 1 calc GR . . . .
C81B C 0.888(2) 0.5652(10) 0.8461(16) 0.083(3) Uani 0.201(9) 1 d D U P A 2
C82B C 0.788(2) 0.5711(11) 0.8087(16) 0.085(4) Uani 0.201(9) 1 d DG U P A 2
H82B H 0.763865 0.583928 0.756741 0.102 Uiso 0.201(9) 1 calc R . P A 2
C83B C 0.7250(19) 0.5582(12) 0.847(2) 0.088(4) Uani 0.201(9) 1 d G U P A 2
H83B H 0.656956 0.562208 0.821835 0.106 Uiso 0.201(9) 1 calc R . P A 2
C84B C 0.761(2) 0.5393(11) 0.923(2) 0.088(4) Uani 0.201(9) 1 d G U P A 2
H84B H 0.717585 0.530531 0.949880 0.106 Uiso 0.201(9) 1 calc R . P A 2
C85B C 0.861(3) 0.5334(11) 0.9608(16) 0.085(4) Uani 0.201(9) 1 d G U P A 2
H85B H 0.885124 0.520574 1.012832 0.102 Uiso 0.201(9) 1 calc R . P A 2
C20 C 0.924(2) 0.5463(11) 0.9222(16) 0.083(4) Uani 0.201(9) 1 d DG U P A 2
H20 H 0.992035 0.542294 0.947739 0.100 Uiso 0.201(9) 1 calc R . P A 2
C86B C 0.956(3) 0.5793(15) 0.804(2) 0.082(6) Uani 0.201(9) 1 d D U P A 2
H86A H 0.948919 0.560710 0.757848 0.124 Uiso 0.201(9) 1 calc GR . P A 2
H86B H 1.023276 0.577796 0.842178 0.124 Uiso 0.201(9) 1 calc GR . P A 2
H86C H 0.941009 0.608673 0.785434 0.124 Uiso 0.201(9) 1 calc GR . P A 2
C71A C 0.6415(9) 0.4684(3) 0.0950(9) 0.078(3) Uani 0.557(11) 1 d D U P B 1
C76A C 0.5652(8) 0.4442(4) 0.1016(9) 0.081(3) Uani 0.557(11) 1 d DG U P B 1
H76A H 0.506430 0.457655 0.099710 0.097 Uiso 0.557(11) 1 calc R . P B 1
C75A C 0.5749(10) 0.4003(4) 0.1109(9) 0.079(3) Uani 0.557(11) 1 d G U P B 1
H75A H 0.522712 0.383812 0.115441 0.095 Uiso 0.557(11) 1 calc R . P B 1
C74A C 0.6609(11) 0.3806(3) 0.1137(13) 0.079(3) Uani 0.557(11) 1 d G U P B 1
H74A H 0.667492 0.350665 0.120109 0.095 Uiso 0.557(11) 1 calc R . P B 1
C73A C 0.7372(10) 0.4048(4) 0.1072(15) 0.079(3) Uani 0.557(11) 1 d G U P B 1
H73A H 0.795992 0.391360 0.109046 0.094 Uiso 0.557(11) 1 calc R . P B 1
C72A C 0.7275(9) 0.4487(4) 0.0978(12) 0.078(3) Uani 0.557(11) 1 d DG U P B 1
H72A H 0.779712 0.465204 0.093315 0.093 Uiso 0.557(11) 1 calc R . P B 1
C77A C 0.6317(14) 0.5157(4) 0.0828(13) 0.095(5) Uani 0.557(11) 1 d D U P B 1
H77A H 0.565164 0.522505 0.047778 0.142 Uiso 0.557(11) 1 calc GR . P B 1
H77B H 0.677542 0.525571 0.057223 0.142 Uiso 0.557(11) 1 calc GR . P B 1
H77C H 0.645804 0.529753 0.135245 0.142 Uiso 0.557(11) 1 calc GR . P B 1
C71B C 0.5929(11) 0.4216(5) 0.1094(11) 0.078(3) Uani 0.443(11) 1 d D U P B 2
C76B C 0.6718(13) 0.3961(4) 0.1133(16) 0.078(3) Uani 0.443(11) 1 d DG U P B 2
H76B H 0.668245 0.366144 0.119520 0.094 Uiso 0.443(11) 1 calc R . P B 2
C75B C 0.7559(12) 0.4142(5) 0.1082(19) 0.079(3) Uani 0.443(11) 1 d G U P B 2
H75B H 0.809826 0.396767 0.110854 0.094 Uiso 0.443(11) 1 calc R . P B 2
C74B C 0.7611(12) 0.4580(6) 0.0991(17) 0.083(4) Uani 0.443(11) 1 d G U P B 2
H74B H 0.818623 0.470437 0.095547 0.100 Uiso 0.443(11) 1 calc R . P B 2
C73B C 0.6823(14) 0.4836(4) 0.0951(13) 0.084(4) Uani 0.443(11) 1 d G U P B 2
H73B H 0.685840 0.513483 0.088907 0.100 Uiso 0.443(11) 1 calc R . P B 2
C72B C 0.5982(12) 0.4654(4) 0.1003(12) 0.082(3) Uani 0.443(11) 1 d DG U P B 2
H72B H 0.544258 0.482861 0.097573 0.099 Uiso 0.443(11) 1 calc R . P B 2
C77B C 0.5015(14) 0.4018(7) 0.1138(16) 0.091(5) Uani 0.443(11) 1 d D U P B 2
H77D H 0.482284 0.377867 0.075858 0.136 Uiso 0.443(11) 1 calc GR . P B 2
H77E H 0.449378 0.423028 0.099566 0.136 Uiso 0.443(11) 1 calc GR . P B 2
H77F H 0.513259 0.391491 0.168974 0.136 Uiso 0.443(11) 1 calc GR . P B 2
C81A C 0.8222(5) 0.5636(3) 0.8750(5) 0.082(3) Uani 0.799(9) 1 d D U P A 1
C82A C 0.9145(6) 0.5596(3) 0.9329(3) 0.082(3) Uani 0.799(9) 1 d DG U P A 1
H82A H 0.921694 0.553300 0.987501 0.098 Uiso 0.799(9) 1 calc R . P A 1
C83A C 0.9963(5) 0.5646(3) 0.9110(4) 0.085(3) Uani 0.799(9) 1 d G U P A 1
H83A H 1.059394 0.561827 0.950565 0.102 Uiso 0.799(9) 1 calc R . P A 1
C84A C 0.9858(6) 0.5738(3) 0.8311(5) 0.082(3) Uani 0.799(9) 1 d G U P A 1
H84A H 1.041736 0.577225 0.816139 0.098 Uiso 0.799(9) 1 calc R . P A 1
C85A C 0.8935(7) 0.5778(3) 0.7732(3) 0.080(3) Uani 0.799(9) 1 d G U P A 1
H85A H 0.886377 0.584097 0.718650 0.096 Uiso 0.799(9) 1 calc R . P A 1
C86A C 0.8117(5) 0.5728(3) 0.7952(4) 0.085(3) Uani 0.799(9) 1 d DG U P A 1
H86D H 0.748675 0.575570 0.755584 0.102 Uiso 0.799(9) 1 calc R . P A 1
C87A C 0.7352(9) 0.5602(5) 0.9013(8) 0.108(4) Uani 0.799(9) 1 d D U P A 1
H87A H 0.689774 0.539161 0.867558 0.162 Uiso 0.799(9) 1 calc GR . P A 1
H87B H 0.702936 0.587924 0.895379 0.162 Uiso 0.799(9) 1 calc GR . P A 1
H87C H 0.756266 0.551269 0.958112 0.162 Uiso 0.799(9) 1 calc GR . P A 1


_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 Si2 3.3863(14) . ?
U1 Si3 3.4317(14) . ?
U1 Si5 3.4276(15) . ?
U1 N1 2.150(5) . ?
U1 N2 2.274(4) . ?
U1 N3 2.271(4) . ?
U1 N4 2.277(4) . ?
U2 Si8 3.4313(15) . ?
U2 Si9 3.4101(13) . ?
U2 Si11 3.4281(14) . ?
U2 N1 2.080(5) . ?
U2 N5 2.268(4) . ?
U2 N6 2.272(4) . ?
U2 N7 2.283(4) . ?
Si1 N2 1.761(4) . ?
Si1 C1 1.868(6) . ?
Si1 C2 1.881(6) . ?
Si1 C3 1.875(6) . ?
Si2 N2 1.746(4) . ?
Si2 C4 1.874(6) . ?
Si2 C5 1.872(6) . ?
Si2 C6 1.874(5) . ?
Si3 N3 1.748(5) . ?
Si3 C21 1.874(6) . ?
Si3 C22 1.872(6) . ?
Si3 C23 1.879(6) . ?
Si4 N3 1.764(5) . ?
Si4 C24 1.874(7) . ?
Si4 C25 1.871(7) . ?
Si4 C26 1.871(6) . ?
Si5 N4 1.751(5) . ?
Si5 C31 1.877(6) . ?
Si5 C32 1.876(6) . ?
Si5 C33 1.877(7) . ?
Si6 N4 1.759(5) . ?
Si6 C34 1.878(7) . ?
Si6 C35 1.879(7) . ?
Si6 C36 1.863(6) . ?
Si7 N5 1.766(5) . ?
Si7 C41 1.869(6) . ?
Si7 C42 1.879(6) . ?
Si7 C43 1.880(6) . ?
Si8 N5 1.755(5) . ?
Si8 C44 1.875(7) . ?
Si8 C45 1.877(7) . ?
Si8 C46 1.873(6) . ?
Si9 N6 1.747(4) . ?
Si9 C51 1.873(6) . ?
Si9 C52 1.880(6) . ?
Si9 C53 1.872(6) . ?
Si10 N6 1.768(4) . ?
Si10 C54 1.883(6) . ?
Si10 C55 1.884(6) . ?
Si10 C56 1.872(6) . ?
Si11 N7 1.754(5) . ?
Si11 C61 1.869(5) . ?
Si11 C62 1.866(6) . ?
Si11 C63 1.881(6) . ?
Si12 N7 1.752(4) . ?
Si12 C64 1.873(6) . ?
Si12 C65 1.876(6) . ?
Si12 C66 1.877(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C81B C82B 1.3900 . ?
C81B C20 1.3900 . ?
C81B C86B 1.500(13) . ?
C82B H82B 0.9500 . ?
C82B C83B 1.3900 . ?
C83B H83B 0.9500 . ?
C83B C84B 1.3900 . ?
C84B H84B 0.9500 . ?
C84B C85B 1.3900 . ?
C85B H85B 0.9500 . ?
C85B C20 1.3900 . ?
C20 H20 0.9500 . ?
C86B H86A 0.9800 . ?
C86B H86B 0.9800 . ?
C86B H86C 0.9800 . ?
C71A C76A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A C77A 1.502(11) . ?
C76A H76A 0.9500 . ?
C76A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C71B C76B 1.3900 . ?
C71B C72B 1.3900 . ?
C71B C77B 1.505(12) . ?
C76B H76B 0.9500 . ?
C76B C75B 1.3900 . ?
C75B H75B 0.9500 . ?
C75B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C72B 1.3900 . ?
C72B H72B 0.9500 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C81A C87A 1.503(11) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86D 0.9500 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 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
Si2 U1 Si3 118.95(4) . . ?
Si2 U1 Si5 119.54(4) . . ?
Si5 U1 Si3 119.37(4) . . ?
N1 U1 Si2 95.54(12) . . ?
N1 U1 Si3 93.96(12) . . ?
N1 U1 Si5 95.14(12) . . ?
N1 U1 N2 115.00(16) . . ?
N1 U1 N3 112.71(16) . . ?
N1 U1 N4 114.49(17) . . ?
N2 U1 Si2 28.05(11) . . ?
N2 U1 Si3 96.03(11) . . ?
N2 U1 Si5 131.95(11) . . ?
N2 U1 N4 104.74(16) . . ?
N3 U1 Si2 131.59(11) . . ?
N3 U1 Si3 27.06(12) . . ?
N3 U1 Si5 97.02(12) . . ?
N3 U1 N2 103.79(15) . . ?
N3 U1 N4 104.98(17) . . ?
N4 U1 Si2 97.02(12) . . ?
N4 U1 Si3 131.88(12) . . ?
N4 U1 Si5 27.33(12) . . ?
Si9 U2 Si8 119.81(4) . . ?
Si9 U2 Si11 119.87(3) . . ?
Si11 U2 Si8 118.18(4) . . ?
N1 U2 Si8 95.02(13) . . ?
N1 U2 Si9 95.07(12) . . ?
N1 U2 Si11 94.53(12) . . ?
N1 U2 N5 114.36(17) . . ?
N1 U2 N6 113.92(16) . . ?
N1 U2 N7 114.24(16) . . ?
N5 U2 Si8 27.26(12) . . ?
N5 U2 Si9 97.50(12) . . ?
N5 U2 Si11 130.61(12) . . ?
N5 U2 N6 105.50(16) . . ?
N5 U2 N7 103.44(16) . . ?
N6 U2 Si8 132.57(11) . . ?
N6 U2 Si9 27.53(11) . . ?
N6 U2 Si11 97.00(11) . . ?
N6 U2 N7 104.21(15) . . ?
N7 U2 Si8 96.05(11) . . ?
N7 U2 Si9 131.62(11) . . ?
N7 U2 Si11 27.48(11) . . ?
N2 Si1 C1 111.9(2) . . ?
N2 Si1 C2 114.2(2) . . ?
N2 Si1 C3 110.7(2) . . ?
C1 Si1 C2 104.1(3) . . ?
C1 Si1 C3 110.1(3) . . ?
C3 Si1 C2 105.5(3) . . ?
N2 Si2 U1 37.78(14) . . ?
N2 Si2 C4 117.2(2) . . ?
N2 Si2 C5 113.4(3) . . ?
N2 Si2 C6 106.2(2) . . ?
C4 Si2 U1 126.3(2) . . ?
C4 Si2 C6 105.0(3) . . ?
C5 Si2 U1 128.8(2) . . ?
C5 Si2 C4 104.0(3) . . ?
C5 Si2 C6 110.9(3) . . ?
C6 Si2 U1 68.39(16) . . ?
N3 Si3 U1 36.24(14) . . ?
N3 Si3 C21 112.4(3) . . ?
N3 Si3 C22 107.7(2) . . ?
N3 Si3 C23 116.6(3) . . ?
C21 Si3 U1 128.4(2) . . ?
C21 Si3 C23 105.0(3) . . ?
C22 Si3 U1 71.54(17) . . ?
C22 Si3 C21 109.7(3) . . ?
C22 Si3 C23 105.0(3) . . ?
C23 Si3 U1 125.0(2) . . ?
N3 Si4 C24 110.4(3) . . ?
N3 Si4 C25 112.6(3) . . ?
N3 Si4 C26 114.1(3) . . ?
C25 Si4 C24 110.2(3) . . ?
C26 Si4 C24 105.8(3) . . ?
C26 Si4 C25 103.3(3) . . ?
N4 Si5 U1 36.65(14) . . ?
N4 Si5 C31 107.4(2) . . ?
N4 Si5 C32 112.5(3) . . ?
N4 Si5 C33 116.5(3) . . ?
C31 Si5 U1 70.78(19) . . ?
C31 Si5 C33 104.7(3) . . ?
C32 Si5 U1 127.7(2) . . ?
C32 Si5 C31 109.4(3) . . ?
C32 Si5 C33 105.9(3) . . ?
C33 Si5 U1 125.1(2) . . ?
N4 Si6 C34 111.1(3) . . ?
N4 Si6 C35 113.7(3) . . ?
N4 Si6 C36 111.7(2) . . ?
C34 Si6 C35 105.9(3) . . ?
C36 Si6 C34 110.4(3) . . ?
C36 Si6 C35 103.7(3) . . ?
N5 Si7 C41 111.6(2) . . ?
N5 Si7 C42 113.9(3) . . ?
N5 Si7 C43 111.0(3) . . ?
C41 Si7 C42 103.8(3) . . ?
C41 Si7 C43 110.0(3) . . ?
C42 Si7 C43 106.2(3) . . ?
N5 Si8 U2 36.28(14) . . ?
N5 Si8 C44 116.2(3) . . ?
N5 Si8 C45 112.9(3) . . ?
N5 Si8 C46 107.5(2) . . ?
C44 Si8 U2 125.3(2) . . ?
C44 Si8 C45 105.4(3) . . ?
C45 Si8 U2 127.7(2) . . ?
C46 Si8 U2 71.32(18) . . ?
C46 Si8 C44 105.8(3) . . ?
C46 Si8 C45 108.7(3) . . ?
N6 Si9 U2 36.96(13) . . ?
N6 Si9 C51 115.8(2) . . ?
N6 Si9 C52 107.2(2) . . ?
N6 Si9 C53 113.3(2) . . ?
C51 Si9 U2 124.5(2) . . ?
C51 Si9 C52 105.1(3) . . ?
C52 Si9 U2 70.34(17) . . ?
C53 Si9 U2 128.64(19) . . ?
C53 Si9 C51 105.6(3) . . ?
C53 Si9 C52 109.3(3) . . ?
N6 Si10 C54 114.3(2) . . ?
N6 Si10 C55 110.9(2) . . ?
N6 Si10 C56 112.4(2) . . ?
C54 Si10 C55 105.4(3) . . ?
C56 Si10 C54 103.2(3) . . ?
C56 Si10 C55 110.2(3) . . ?
N7 Si11 U2 36.90(14) . . ?
N7 Si11 C61 107.9(2) . . ?
N7 Si11 C62 112.4(2) . . ?
N7 Si11 C63 116.3(3) . . ?
C61 Si11 U2 71.06(18) . . ?
C61 Si11 C63 104.5(3) . . ?
C62 Si11 U2 127.2(2) . . ?
C62 Si11 C61 109.5(3) . . ?
C62 Si11 C63 105.8(3) . . ?
C63 Si11 U2 125.67(19) . . ?
N7 Si12 C64 112.3(2) . . ?
N7 Si12 C65 114.8(3) . . ?
N7 Si12 C66 110.6(3) . . ?
C64 Si12 C65 103.6(3) . . ?
C64 Si12 C66 110.0(3) . . ?
C65 Si12 C66 105.3(3) . . ?
U2 N1 U1 179.4(3) . . ?
Si1 N2 U1 129.9(2) . . ?
Si2 N2 U1 114.2(2) . . ?
Si2 N2 Si1 115.9(2) . . ?
Si3 N3 U1 116.7(2) . . ?
Si3 N3 Si4 115.4(2) . . ?
Si4 N3 U1 127.9(2) . . ?
Si5 N4 U1 116.0(2) . . ?
Si5 N4 Si6 115.6(2) . . ?
Si6 N4 U1 128.2(2) . . ?
Si7 N5 U2 128.4(2) . . ?
Si8 N5 U2 116.5(2) . . ?
Si8 N5 Si7 115.1(2) . . ?
Si9 N6 U2 115.5(2) . . ?
Si9 N6 Si10 115.1(2) . . ?
Si10 N6 U2 129.3(2) . . ?
Si11 N7 U2 115.6(2) . . ?
Si12 N7 U2 128.7(2) . . ?
Si12 N7 Si11 115.5(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C53 H53A 109.5 . . ?
Si9 C53 H53B 109.5 . . ?
Si9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 H56A 109.5 . . ?
Si10 C56 H56B 109.5 . . ?
Si10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si11 C61 H61A 109.5 . . ?
Si11 C61 H61B 109.5 . . ?
Si11 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si11 C62 H62A 109.5 . . ?
Si11 C62 H62B 109.5 . . ?
Si11 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si11 C63 H63A 109.5 . . ?
Si11 C63 H63B 109.5 . . ?
Si11 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si12 C64 H64A 109.5 . . ?
Si12 C64 H64B 109.5 . . ?
Si12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si12 C65 H65A 109.5 . . ?
Si12 C65 H65B 109.5 . . ?
Si12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si12 C66 H66A 109.5 . . ?
Si12 C66 H66B 109.5 . . ?
Si12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C82B C81B C20 120.0 . . ?
C82B C81B C86B 119.8(8) . . ?
C20 C81B C86B 120.2(8) . . ?
C81B C82B H82B 120.0 . . ?
C81B C82B C83B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C85B C84B C83B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C84B C85B C20 120.0 . . ?
C20 C85B H85B 120.0 . . ?
C81B C20 H20 120.0 . . ?
C85B C20 C81B 120.0 . . ?
C85B C20 H20 120.0 . . ?
C81B C86B H86A 109.5 . . ?
C81B C86B H86B 109.5 . . ?
C81B C86B H86C 109.5 . . ?
H86A C86B H86B 109.5 . . ?
H86A C86B H86C 109.5 . . ?
H86B C86B H86C 109.5 . . ?
C76A C71A C72A 120.0 . . ?
C76A C71A C77A 120.8(7) . . ?
C72A C71A C77A 119.1(7) . . ?
C71A C76A H76A 120.0 . . ?
C71A C76A C75A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C77A H77A 109.5 . . ?
C71A C77A H77B 109.5 . . ?
C71A C77A H77C 109.5 . . ?
H77A C77A H77B 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C76B C71B C72B 120.0 . . ?
C76B C71B C77B 119.9(7) . . ?
C72B C71B C77B 120.1(7) . . ?
C71B C76B H76B 120.0 . . ?
C71B C76B C75B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C77B H77D 109.5 . . ?
C71B C77B H77E 109.5 . . ?
C71B C77B H77F 109.5 . . ?
H77D C77B H77E 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A C87A 118.8(6) . . ?
C86A C81A C87A 121.1(6) . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C81A C86A H86D 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86D 120.0 . . ?
C81A C87A H87A 109.5 . . ?
C81A C87A H87B 109.5 . . ?
C81A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si2 N2 Si1 178.1(4) . . . . ?
U1 Si3 N3 Si4 178.4(4) . . . . ?
U1 Si5 N4 Si6 176.5(4) . . . . ?
U2 Si8 N5 Si7 177.4(4) . . . . ?
U2 Si9 N6 Si10 176.3(4) . . . . ?
U2 Si11 N7 Si12 175.6(4) . . . . ?
C1 Si1 N2 U1 -32.7(4) . . . . ?
C1 Si1 N2 Si2 149.6(3) . . . . ?
C2 Si1 N2 U1 -150.6(3) . . . . ?
C2 Si1 N2 Si2 31.7(4) . . . . ?
C3 Si1 N2 U1 90.5(3) . . . . ?
C3 Si1 N2 Si2 -87.2(3) . . . . ?
C4 Si2 N2 U1 115.1(3) . . . . ?
C4 Si2 N2 Si1 -66.9(4) . . . . ?
C5 Si2 N2 U1 -123.7(3) . . . . ?
C5 Si2 N2 Si1 54.4(3) . . . . ?
C6 Si2 N2 U1 -1.8(3) . . . . ?
C6 Si2 N2 Si1 176.3(3) . . . . ?
C21 Si3 N3 U1 -125.0(3) . . . . ?
C21 Si3 N3 Si4 53.4(3) . . . . ?
C22 Si3 N3 U1 -4.1(3) . . . . ?
C22 Si3 N3 Si4 174.3(3) . . . . ?
C23 Si3 N3 U1 113.6(3) . . . . ?
C23 Si3 N3 Si4 -68.0(4) . . . . ?
C24 Si4 N3 U1 91.7(4) . . . . ?
C24 Si4 N3 Si3 -86.5(4) . . . . ?
C25 Si4 N3 U1 -31.9(4) . . . . ?
C25 Si4 N3 Si3 149.9(3) . . . . ?
C26 Si4 N3 U1 -149.3(3) . . . . ?
C26 Si4 N3 Si3 32.6(4) . . . . ?
C31 Si5 N4 U1 -3.0(3) . . . . ?
C31 Si5 N4 Si6 173.4(3) . . . . ?
C32 Si5 N4 U1 -123.5(3) . . . . ?
C32 Si5 N4 Si6 53.0(4) . . . . ?
C33 Si5 N4 U1 113.9(3) . . . . ?
C33 Si5 N4 Si6 -69.6(4) . . . . ?
C34 Si6 N4 U1 89.2(4) . . . . ?
C34 Si6 N4 Si5 -86.7(4) . . . . ?
C35 Si6 N4 U1 -151.4(3) . . . . ?
C35 Si6 N4 Si5 32.7(4) . . . . ?
C36 Si6 N4 U1 -34.5(4) . . . . ?
C36 Si6 N4 Si5 149.5(3) . . . . ?
C41 Si7 N5 U2 -32.1(4) . . . . ?
C41 Si7 N5 Si8 150.8(3) . . . . ?
C42 Si7 N5 U2 -149.3(3) . . . . ?
C42 Si7 N5 Si8 33.6(4) . . . . ?
C43 Si7 N5 U2 91.0(4) . . . . ?
C43 Si7 N5 Si8 -86.1(3) . . . . ?
C44 Si8 N5 U2 114.8(3) . . . . ?
C44 Si8 N5 Si7 -67.7(4) . . . . ?
C45 Si8 N5 U2 -123.2(3) . . . . ?
C45 Si8 N5 Si7 54.2(4) . . . . ?
C46 Si8 N5 U2 -3.4(3) . . . . ?
C46 Si8 N5 Si7 174.0(3) . . . . ?
C51 Si9 N6 U2 113.8(3) . . . . ?
C51 Si9 N6 Si10 -69.9(3) . . . . ?
C52 Si9 N6 U2 -3.2(3) . . . . ?
C52 Si9 N6 Si10 173.2(3) . . . . ?
C53 Si9 N6 U2 -123.9(2) . . . . ?
C53 Si9 N6 Si10 52.4(3) . . . . ?
C54 Si10 N6 U2 -152.1(3) . . . . ?
C54 Si10 N6 Si9 32.2(4) . . . . ?
C55 Si10 N6 U2 89.0(3) . . . . ?
C55 Si10 N6 Si9 -86.7(3) . . . . ?
C56 Si10 N6 U2 -34.9(4) . . . . ?
C56 Si10 N6 Si9 149.4(3) . . . . ?
C61 Si11 N7 U2 -1.7(3) . . . . ?
C61 Si11 N7 Si12 173.9(3) . . . . ?
C62 Si11 N7 U2 -122.7(3) . . . . ?
C62 Si11 N7 Si12 53.0(3) . . . . ?
C63 Si11 N7 U2 115.2(3) . . . . ?
C63 Si11 N7 Si12 -69.2(3) . . . . ?
C64 Si12 N7 U2 -36.0(4) . . . . ?
C64 Si12 N7 Si11 149.1(3) . . . . ?
C65 Si12 N7 U2 -153.9(3) . . . . ?
C65 Si12 N7 Si11 31.2(4) . . . . ?
C66 Si12 N7 U2 87.2(4) . . . . ?
C66 Si12 N7 Si11 -87.7(3) . . . . ?
C81B C82B C83B C84B 0.0 . . . . ?
C82B C81B C20 C85B 0.0 . . . . ?
C82B C83B C84B C85B 0.0 . . . . ?
C83B C84B C85B C20 0.0 . . . . ?
C84B C85B C20 C81B 0.0 . . . . ?
C20 C81B C82B C83B 0.0 . . . . ?
C86B C81B C82B C83B -180(2) . . . . ?
C86B C81B C20 C85B 180(2) . . . . ?
C71A C76A C75A C74A 0.0 . . . . ?
C76A C71A C72A C73A 0.0 . . . . ?
C76A C75A C74A C73A 0.0 . . . . ?
C75A C74A C73A C72A 0.0 . . . . ?
C74A C73A C72A C71A 0.0 . . . . ?
C72A C71A C76A C75A 0.0 . . . . ?
C77A C71A C76A C75A 178.4(14) . . . . ?
C77A C71A C72A C73A -178.4(14) . . . . ?
C71B C76B C75B C74B 0.0 . . . . ?
C76B C71B C72B C73B 0.0 . . . . ?
C76B C75B C74B C73B 0.0 . . . . ?
C75B C74B C73B C72B 0.0 . . . . ?
C74B C73B C72B C71B 0.0 . . . . ?
C72B C71B C76B C75B 0.0 . . . . ?
C77B C71B C76B C75B 179.2(15) . . . . ?
C77B C71B C72B C73B -179.2(15) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C81A C86A C85A 0.0 . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C81A 0.0 . . . . ?
C86A C81A C82A C83A 0.0 . . . . ?
C87A C81A C82A C83A -176.9(10) . . . . ?
C87A C81A C86A C85A 176.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.032
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_lb541
_database_code_depnum_ccdc_archive 'CCDC 1913263'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT342_lb541               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0209 Ang.  
RESPONSE: This low bond precision is due to very disordered ligands
          and a big number of restraints necessary for their treatment.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H162 N O28 Si6 U2, C16 H36 N'
_chemical_formula_sum            'C90 H198 N2 O28 Si6 U2'
_chemical_formula_weight         2401.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H198 N2 O28 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9403(2)
_cell_length_b                   40.0672(5)
_cell_length_c                   17.9903(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.8053(12)
_cell_angle_gamma                90
_cell_volume                     12124.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45603
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.7920
_cell_measurement_theta_min      2.8300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.541
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics 
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 17 -7 0.1378
-10 6 -2 0.1160
-11 0 0 0.1117
-6 -18 7 0.1538
4 15 -9 0.1343
-2 22 6 0.0948
-4 -11 10 0.1534
-2 -23 5 0.1317
4 20 6 0.0792
0 -5 11 0.1426
3 12 9 0.1057
9 11 3 0.0769
2 -15 9 0.1382
8 17 -1 0.1140
9 2 -7 0.1105
9 -14 -2 0.1226
2 -23 5 0.1295
7 -20 1 0.1224
1 -26 -1 0.1181
4 -19 -7 0.1084
5 -5 -11 0.1127
5 7 -11 0.1249
1 25 -3 0.1413
-2 -25 0 0.1244
-1 -23 -5 0.1148
0 -15 -10 0.1120
2 2 -12 0.1177
-6 -22 1 0.1239
-6 -17 -5 0.1137
-5 -8 -9 0.1096
-2 5 -11 0.1190
-9 -13 3 0.1306
-10 0 -3 0.1152
-6 13 -7 0.1230
-10 8 3 0.1121
-6 21 -3 0.1302
-7 16 6 0.0999
-3 25 0 0.1162
-1 12 10 0.1131

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.196
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
6.2438 17.0927 -6.5343 0.2023 0.2622 0.9436
-10.1908 6.1104 -2.1050 -0.6046 -0.7892 0.1074
-10.9283 0.1675 0.1402 -0.5969 -0.7785 -0.1941
-5.6756 -17.6948 6.7498 -0.1665 -0.2154 -0.9622
3.5913 14.5287 -9.2930 -0.1633 0.1927 0.9676
-2.0986 21.9348 6.0954 0.6249 -0.7303 0.2760
-3.9017 -10.7841 10.2055 0.2644 -0.3109 -0.9129
-1.9772 -23.4981 4.7777 -0.1799 0.2086 -0.9613
4.0079 20.0743 5.9539 0.9261 -0.2588 0.3368
0.0003 -4.9622 10.9865 0.6249 -0.1694 -0.7177
3.0054 12.0682 8.9610 0.9350 -0.2446 -0.0686
8.9879 11.0097 2.9527 0.8660 0.3452 0.3201
1.9871 -15.0119 8.9947 0.4471 0.2181 -0.8681
7.9934 17.0134 -1.0438 0.6505 0.2536 0.6847
8.9773 1.9330 -7.0198 0.0808 0.7667 0.5803
8.9669 -14.0928 -2.0104 0.1449 0.9608 -0.1434
1.9795 -23.0564 5.0106 0.0625 0.4736 -0.8914
6.9683 -20.0882 0.9977 0.1305 0.8649 -0.5085
0.9773 -26.0906 -0.9723 -0.4254 0.6085 -0.6833
3.9732 -19.1109 -6.9796 -0.5320 0.8284 -0.1155
4.9800 -5.0909 -10.9918 -0.5088 0.7200 0.5158
4.9892 6.9466 -11.0053 -0.3165 0.4830 0.8633
1.0156 25.0593 -3.0262 0.2636 -0.3500 0.8978
-2.0143 -25.0695 0.0347 -0.5111 0.3525 -0.7591
-1.0171 -23.0919 -4.9621 -0.7443 0.5055 -0.4232
-0.0152 -15.0955 -9.9657 -0.8813 0.5400 0.0864
1.9922 1.9392 -11.9880 -0.6266 0.3943 0.7180
-6.0020 -22.0378 1.0428 -0.6201 -0.0136 -0.7944
-6.0005 -17.0513 -4.9524 -0.9245 0.0339 -0.3371
-4.9975 -8.0470 -8.9589 -0.9814 0.0243 0.1494
-1.9955 4.9709 -10.9799 -0.7355 0.0282 0.6827
-8.9872 -12.9868 3.0391 -0.5135 -0.4520 -0.6906
-9.9771 0.0291 -2.9618 -0.7450 -0.6330 -0.0191
-5.9783 13.0328 -6.9827 -0.5720 -0.5098 0.6358
-9.9687 8.0832 3.0188 -0.2322 -0.9373 -0.0999
-5.9707 21.0773 -2.9987 -0.1874 -0.7653 0.6592
-6.9687 16.1098 5.9946 0.2541 -0.9566 0.0281
-2.9737 25.0913 -0.0183 0.2348 -0.7056 0.6714
-0.9847 12.0905 9.9724 0.7780 -0.5514 -0.1909

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78966
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.245
_diffrn_reflns_theta_min         2.708
_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 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -79.00   0.50    2.00    --  -40.66 -57.00 -60.00   54
  2  ω    -70.00 -33.00   0.50    2.00    --  -40.66  77.00-150.00   74
  3  ω    -70.00  35.00   0.50    2.00    --  -40.66  77.00 -30.00  210
  4  ω    -69.00  23.00   0.50    2.00    --  -40.66  77.00  90.00  184
  5  ω   -108.00 -19.00   0.50    2.00    --  -40.66 -38.00-180.00  178
  6  ω      9.00  34.00   0.50    2.00    --  -40.66  77.00-150.00   50
  7  ω     36.00 136.00   0.50    8.00    --  107.65 -30.00 150.00  200
  8  ω     98.00 159.00   0.50    8.00    --  107.65 125.00 120.00  122
  9  ω     94.00 138.00   0.50    8.00    --  107.65 125.00-120.00   88
 10  ω     94.00 174.00   0.50    8.00    --  107.65 125.00-150.00  160
 11  ω     47.00 118.00   0.50    8.00    --  107.65-125.00-180.00  142
 12  ω     47.00 139.00   0.50    8.00    --  107.65 -77.00-180.00  184
 13  ω     97.00 126.00   0.50    8.00    --  107.65 125.00-180.00   58
 14  ω     89.00 114.00   0.50    8.00    --  107.65-125.00 -60.00   50
 15  ω    105.00 171.00   0.50    8.00    --  107.65  45.00-180.00  132
 16  ω     63.00 116.00   0.50    8.00    --  107.65-125.00  30.00  106
 17  ω     85.00 178.00   0.50    8.00    --  107.65  77.00 -60.00  186
 18  ω     80.00 109.00   0.50    8.00    --  107.65 -94.00   0.00   58
 19  ω     53.00 101.00   0.50    8.00    --  107.65 -45.00 -30.00   96
;
_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      0.0556858000
_diffrn_orient_matrix_UB_12      0.0160033000
_diffrn_orient_matrix_UB_13      0.0641091000
_diffrn_orient_matrix_UB_21      0.0706206000
_diffrn_orient_matrix_UB_22      -0.0197692000
_diffrn_orient_matrix_UB_23      -0.0243527000
_diffrn_orient_matrix_UB_31      0.0175325000
_diffrn_orient_matrix_UB_32      0.0287974000
_diffrn_orient_matrix_UB_33      -0.0523217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22290
_reflns_number_total             24134
_reflns_odcompleteness_completeness 99.42
_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.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.335
_refine_diff_density_min         -6.619
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         24134
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.066
_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)+(0.0826P)²+201.0061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83A-C81 = C84A-C81 = C82A-C81 = C83B-C81 = C84B-C81 = C82B-C81
 1.54 with sigma of 0.02
 C83A-C84A \\sim C84A-C82A \\sim C82A-C83A \\sim C83B-C84B \\sim C84B-C82B
\\sim C82B-C83B
 with sigma of 0.02
 Si4-O83A \\sim Si4-O83B \\sim Si4-O84A \\sim Si4-O84B \\sim Si4-O82A \\sim
Si4-O82B
 with sigma of 0.02
 C83A-C84A \\sim C82A-C84A \\sim C82A-C83A \\sim C83B-C84B \\sim C82B-C84B
\\sim C82B-C83B
 with sigma of 0.02
 O83A-C85 \\sim C85-O83B \\sim O84A-C89 \\sim C89-O84B \\sim O82A-C81 \\sim
C81-O82B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
C41 \\sim C42 \\sim C43 \\sim C44 \\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
C81 \\sim C82A \\sim C83A \\sim C84A \\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 C129 \\sim
C130 \\sim C131 \\sim C132 \\sim C82B \\sim C83B \\sim C84B \\sim O42 \\sim O81
\\sim O82A \\sim O83A \\sim O84A \\sim O101 \\sim O104 \\sim O82B \\sim O83B
\\sim O84B \\sim O102: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(O82B)=Sof(O83B)=Sof(O84B)=Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=
 Sof(C83B)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C84B)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=1-FVAR(1)
 Sof(O82A)=Sof(O83A)=Sof(O84A)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84A)=Sof(H84A)=Sof(H84B)=
 Sof(H84C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C141(H14A,H14B), C142(H14C,H14D), C143(H14E,H14F), C145(H14J,H14K), C146(H14L,
 H14M), C147(H14N,H14O), C149(H14S,H14T), C150(H15A,H15B), C151(H15C,H15D),
 C153(H15H,H15I), C154(H15J,H15K), C155(H15L,H15M)
5.b Me refined with riding coordinates:
 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), C82A(H82A,H82B,H82C), C83A(H83A,H83B,H83C),
 C84A(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), C106(H10J,
 H10K,H10L), C107(H10M,H10N,H10O), C108(H10P,H10Q,H10R), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C122(H12A,H12B,H12C), C123(H12D,
 H12E,H12F), C124(H12G,H12H,H12I), C126(H12J,H12K,H12L), C127(H12M,H12N,H12O),
 C128(H12P,H12Q,H12R), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,
 H13H,H13I), C144(H14G,H14H,H14I), C148(H14P,H14Q,H14R), C152(H15E,H15F,H15G),
 C156(H15N,H15O,H15P), C82B(H82D,H82E,H82F), C83B(H83D,H83E,H83F), C84B(H84D,
 H84E,H84F)
;
_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 0.23757(2) 0.42186(2) 0.77452(2) 0.02554(9) Uani 1 1 d . . . . .
U2 U 0.29055(2) 0.33454(2) 0.51211(2) 0.02605(9) Uani 1 1 d . . . . .
Si1 Si 0.29550(16) 0.50924(6) 0.73419(16) 0.0356(6) Uani 1 1 d . . . . .
Si2 Si 0.33428(17) 0.40092(7) 0.92719(15) 0.0373(6) Uani 1 1 d . . . . .
Si3 Si 0.03147(16) 0.41972(6) 0.82575(15) 0.0336(5) Uani 1 1 d . . . . .
Si4 Si 0.22219(16) 0.25384(6) 0.58143(14) 0.0351(5) Uani 1 1 d D . . . .
Si5 Si 0.15218(18) 0.37072(7) 0.35594(18) 0.0461(7) Uani 1 1 d . . . . .
Si6 Si 0.44036(17) 0.30245(7) 0.39564(16) 0.0385(6) Uani 1 1 d . . . . .
O1 O 0.2148(4) 0.3582(2) 0.5936(4) 0.0445(18) Uani 1 1 d . . . . .
O2 O 0.1686(4) 0.3892(2) 0.6820(4) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.3684(4) 0.36754(17) 0.5883(4) 0.0372(15) Uani 1 1 d . . . . .
O4 O 0.4253(5) 0.4045(2) 0.6701(5) 0.060(2) Uani 1 1 d . . . . .
O21 O 0.2678(4) 0.47166(15) 0.7432(4) 0.0335(14) Uani 1 1 d . . . . .
O22 O 0.3811(4) 0.51776(19) 0.7838(5) 0.0472(18) Uani 1 1 d . . . . .
O23 O 0.2309(5) 0.53233(17) 0.7697(4) 0.0467(18) Uani 1 1 d . . . . .
O24 O 0.3057(5) 0.52016(19) 0.6491(4) 0.0467(17) Uani 1 1 d . . . . .
O41 O 0.3119(5) 0.38719(18) 0.8420(4) 0.0455(18) Uani 1 1 d . . . . .
O42 O 0.4241(5) 0.4129(2) 0.9502(5) 0.060(2) Uani 1 1 d . U . . .
O43 O 0.2808(4) 0.43567(16) 0.9170(3) 0.0336(14) Uani 1 1 d . . . . .
O44 O 0.3097(5) 0.37593(18) 0.9911(4) 0.0433(17) Uani 1 1 d . . . . .
O61 O 0.1199(3) 0.42581(17) 0.8029(4) 0.0343(15) Uani 1 1 d . . . . .
O62 O 0.0350(4) 0.4298(2) 0.9132(4) 0.0460(18) Uani 1 1 d . . . . .
O63 O -0.0366(4) 0.44061(17) 0.7723(4) 0.0430(17) Uani 1 1 d . . . . .
O64 O 0.0036(5) 0.38110(18) 0.8191(4) 0.0473(18) Uani 1 1 d . . . . .
O81 O 0.2576(4) 0.28715(17) 0.5491(4) 0.0388(15) Uani 1 1 d . U . . .
O82A O 0.2133(7) 0.2551(3) 0.6702(5) 0.0534(18) Uani 0.710(8) 1 d D U P A 1
O83A O 0.1310(6) 0.2459(3) 0.5400(7) 0.057(2) Uani 0.710(8) 1 d D U P A 1
O84A O 0.2719(7) 0.2226(2) 0.5555(8) 0.053(2) Uani 0.710(8) 1 d D U P A 1
O101 O 0.2096(4) 0.35625(17) 0.4250(3) 0.0351(15) Uani 1 1 d . U . . .
O102 O 0.0970(6) 0.4003(2) 0.3728(6) 0.066(2) Uani 1 1 d . U . . .
O103 O 0.1060(4) 0.33961(19) 0.3151(4) 0.0467(18) Uani 1 1 d . . . . .
O104 O 0.2065(6) 0.3839(2) 0.2872(6) 0.068(2) Uani 1 1 d . U . . .
O121 O 0.3846(4) 0.32192(17) 0.4464(4) 0.0398(16) Uani 1 1 d . . . . .
O122 O 0.5171(4) 0.28500(18) 0.4452(4) 0.0454(17) Uani 1 1 d . . . . .
O123 O 0.4769(5) 0.3303(2) 0.3442(5) 0.051(2) Uani 1 1 d . . . . .
O124 O 0.3926(5) 0.27286(18) 0.3469(4) 0.0479(18) Uani 1 1 d . . . . .
N1 N 0.2938(5) 0.39615(19) 0.6683(4) 0.0314(16) Uani 1 1 d . . . . .
C1 C 0.2257(6) 0.3799(3) 0.6463(6) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.3656(6) 0.3899(2) 0.6421(6) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.4607(8) 0.5082(4) 0.7742(10) 0.072(3) Uani 1 1 d . U . . .
C22 C 0.4644(9) 0.4715(4) 0.7666(11) 0.086(4) Uani 1 1 d . U . . .
H22A H 0.517672 0.464916 0.760120 0.129 Uiso 1 1 calc R . . . .
H22B H 0.449041 0.461130 0.810810 0.129 Uiso 1 1 calc R . . . .
H22C H 0.428856 0.464523 0.723822 0.129 Uiso 1 1 calc R . . . .
C23 C 0.5113(9) 0.5180(5) 0.8460(10) 0.079(4) Uani 1 1 d . U . . .
H23A H 0.565723 0.512130 0.842607 0.119 Uiso 1 1 calc R . . . .
H23B H 0.507408 0.541635 0.853483 0.119 Uiso 1 1 calc R . . . .
H23C H 0.492909 0.506427 0.887369 0.119 Uiso 1 1 calc R . . . .
C24 C 0.4884(10) 0.5282(5) 0.7117(11) 0.096(4) Uani 1 1 d . U . . .
H24A H 0.541773 0.521909 0.705156 0.144 Uiso 1 1 calc R . . . .
H24B H 0.454066 0.524064 0.666298 0.144 Uiso 1 1 calc R . . . .
H24C H 0.487025 0.551565 0.723756 0.144 Uiso 1 1 calc R . . . .
C25 C 0.2301(7) 0.5667(3) 0.7906(8) 0.053(3) Uani 1 1 d . . . . .
C26 C 0.2792(10) 0.5714(4) 0.8683(10) 0.080(5) Uani 1 1 d . . . . .
H26A H 0.278701 0.594459 0.882409 0.120 Uiso 1 1 calc R . . . .
H26B H 0.256308 0.558161 0.904803 0.120 Uiso 1 1 calc R . . . .
H26C H 0.333008 0.564334 0.865807 0.120 Uiso 1 1 calc R . . . .
C27 C 0.2581(12) 0.5888(3) 0.7340(10) 0.091(6) Uani 1 1 d . . . . .
H27A H 0.256475 0.611559 0.750510 0.136 Uiso 1 1 calc R . . . .
H27B H 0.311713 0.583015 0.726933 0.136 Uiso 1 1 calc R . . . .
H27C H 0.224461 0.586318 0.687465 0.136 Uiso 1 1 calc R . . . .
C28 C 0.1428(10) 0.5744(4) 0.7993(11) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.137877 0.597309 0.813417 0.120 Uiso 1 1 calc R . . . .
H28B H 0.110503 0.570374 0.752572 0.120 Uiso 1 1 calc R . . . .
H28C H 0.125489 0.560216 0.837221 0.120 Uiso 1 1 calc R . . . .
C29 C 0.2605(8) 0.5113(3) 0.5783(7) 0.058(2) Uani 1 1 d . U . . .
C30 C 0.2750(10) 0.5395(4) 0.5268(8) 0.077(4) Uani 1 1 d . U . . .
H30A H 0.246761 0.535375 0.478164 0.116 Uiso 1 1 calc R . . . .
H30B H 0.256699 0.559970 0.546403 0.116 Uiso 1 1 calc R . . . .
H30C H 0.330900 0.541125 0.522771 0.116 Uiso 1 1 calc R . . . .
C31 C 0.1737(7) 0.5078(3) 0.5857(8) 0.060(3) Uani 1 1 d . U . . .
H31A H 0.145430 0.501939 0.538113 0.090 Uiso 1 1 calc R . . . .
H31B H 0.166256 0.490711 0.621608 0.090 Uiso 1 1 calc R . . . .
H31C H 0.153712 0.528635 0.602270 0.090 Uiso 1 1 calc R . . . .
C32 C 0.2950(9) 0.4794(4) 0.5506(8) 0.071(3) Uani 1 1 d . U . . .
H32A H 0.265846 0.473089 0.503701 0.107 Uiso 1 1 calc R . . . .
H32B H 0.349777 0.482949 0.543933 0.107 Uiso 1 1 calc R . . . .
H32C H 0.291320 0.461963 0.586619 0.107 Uiso 1 1 calc R . . . .
C41 C 0.4981(9) 0.3952(5) 0.9634(10) 0.077(2) Uani 1 1 d . U . . .
C42 C 0.5041(11) 0.3793(5) 1.0391(11) 0.103(4) Uani 1 1 d . U . . .
H42A H 0.494600 0.395701 1.075791 0.154 Uiso 1 1 calc R . . . .
H42B H 0.465254 0.361797 1.038768 0.154 Uiso 1 1 calc R . . . .
H42C H 0.556338 0.370017 1.051229 0.154 Uiso 1 1 calc R . . . .
C43 C 0.5620(10) 0.4226(5) 0.9725(12) 0.099(4) Uani 1 1 d . U . . .
H43A H 0.556976 0.435185 1.017083 0.149 Uiso 1 1 calc R . . . .
H43B H 0.613740 0.412506 0.976244 0.149 Uiso 1 1 calc R . . . .
H43C H 0.555276 0.437172 0.929880 0.149 Uiso 1 1 calc R . . . .
C44 C 0.5091(11) 0.3777(6) 0.8966(12) 0.107(5) Uani 1 1 d . U . . .
H44A H 0.558300 0.365576 0.903779 0.161 Uiso 1 1 calc R . . . .
H44B H 0.465909 0.362305 0.884647 0.161 Uiso 1 1 calc R . . . .
H44C H 0.510345 0.393256 0.856207 0.161 Uiso 1 1 calc R . . . .
C45 C 0.2742(6) 0.4639(2) 0.9682(6) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.1989(7) 0.4829(3) 0.9362(6) 0.046(3) Uani 1 1 d . . . . .
H46A H 0.191314 0.501736 0.967411 0.068 Uiso 1 1 calc R . . . .
H46B H 0.204725 0.490402 0.886452 0.068 Uiso 1 1 calc R . . . .
H46C H 0.153754 0.468309 0.934626 0.068 Uiso 1 1 calc R . . . .
C47 C 0.2678(9) 0.4499(3) 1.0453(6) 0.055(3) Uani 1 1 d . . . . .
H47A H 0.263381 0.467979 1.079666 0.083 Uiso 1 1 calc R . . . .
H47B H 0.221480 0.436010 1.043541 0.083 Uiso 1 1 calc R . . . .
H47C H 0.314289 0.436999 1.061534 0.083 Uiso 1 1 calc R . . . .
C48 C 0.3471(7) 0.4859(3) 0.9661(6) 0.048(3) Uani 1 1 d . . . . .
H48A H 0.344086 0.504579 0.999244 0.072 Uiso 1 1 calc R . . . .
H48B H 0.394227 0.473260 0.981815 0.072 Uiso 1 1 calc R . . . .
H48C H 0.348975 0.493927 0.916066 0.072 Uiso 1 1 calc R . . . .
C49 C 0.2513(10) 0.3499(4) 0.9898(9) 0.070(3) Uani 1 1 d . U . . .
C50 C 0.2914(11) 0.3180(4) 0.9622(10) 0.082(4) Uani 1 1 d . U . . .
H50A H 0.254610 0.299722 0.960289 0.123 Uiso 1 1 calc R . . . .
H50B H 0.306497 0.321912 0.913190 0.123 Uiso 1 1 calc R . . . .
H50C H 0.337743 0.312752 0.996198 0.123 Uiso 1 1 calc R . . . .
C51 C 0.1779(10) 0.3563(4) 0.9346(10) 0.084(4) Uani 1 1 d . U . . .
H51A H 0.141286 0.338152 0.936350 0.126 Uiso 1 1 calc R . . . .
H51B H 0.153090 0.376708 0.947553 0.126 Uiso 1 1 calc R . . . .
H51C H 0.193055 0.358164 0.884996 0.126 Uiso 1 1 calc R . . . .
C52 C 0.2332(11) 0.3452(4) 1.0686(8) 0.077(4) Uani 1 1 d . U . . .
H52A H 0.194111 0.327911 1.069866 0.116 Uiso 1 1 calc R . . . .
H52B H 0.280855 0.338979 1.099735 0.116 Uiso 1 1 calc R . . . .
H52C H 0.212942 0.365659 1.086646 0.116 Uiso 1 1 calc R . . . .
C61 C -0.0204(11) 0.4262(6) 0.9672(10) 0.092(4) Uani 1 1 d . U . . .
C62 C -0.0251(13) 0.3912(6) 0.9902(11) 0.110(5) Uani 1 1 d . U . . .
H62A H -0.062357 0.389213 1.026294 0.164 Uiso 1 1 calc R . . . .
H62B H -0.042453 0.377720 0.947325 0.164 Uiso 1 1 calc R . . . .
H62C H 0.026324 0.383853 1.012195 0.164 Uiso 1 1 calc R . . . .
C63 C 0.0129(11) 0.4472(6) 1.0341(10) 0.101(5) Uani 1 1 d . U . . .
H63A H -0.021842 0.445799 1.072410 0.151 Uiso 1 1 calc R . . . .
H63B H 0.064636 0.439044 1.053263 0.151 Uiso 1 1 calc R . . . .
H63C H 0.017064 0.470045 1.018837 0.151 Uiso 1 1 calc R . . . .
C64 C -0.1006(11) 0.4376(6) 0.9372(10) 0.104(5) Uani 1 1 d . U . . .
H64A H -0.136024 0.434811 0.974590 0.156 Uiso 1 1 calc R . . . .
H64B H -0.098656 0.460674 0.923491 0.156 Uiso 1 1 calc R . . . .
H64C H -0.119359 0.424560 0.893809 0.156 Uiso 1 1 calc R . . . .
C65 C -0.0346(9) 0.4716(3) 0.7337(9) 0.066(3) Uani 1 1 d . U . . .
C66 C 0.0019(11) 0.4985(4) 0.7798(11) 0.086(4) Uani 1 1 d . U . . .
H66A H 0.001322 0.518596 0.750555 0.129 Uiso 1 1 calc R . . . .
H66B H -0.027366 0.502076 0.821651 0.129 Uiso 1 1 calc R . . . .
H66C H 0.055787 0.492707 0.797566 0.129 Uiso 1 1 calc R . . . .
C67 C -0.1210(9) 0.4793(4) 0.7014(10) 0.074(3) Uani 1 1 d . U . . .
H67A H -0.122644 0.500126 0.674749 0.110 Uiso 1 1 calc R . . . .
H67B H -0.140722 0.461804 0.667896 0.110 Uiso 1 1 calc R . . . .
H67C H -0.153448 0.480926 0.741563 0.110 Uiso 1 1 calc R . . . .
C68 C 0.0048(10) 0.4651(4) 0.6611(10) 0.082(4) Uani 1 1 d . U . . .
H68A H 0.006978 0.485543 0.633760 0.123 Uiso 1 1 calc R . . . .
H68B H 0.057652 0.456671 0.674251 0.123 Uiso 1 1 calc R . . . .
H68C H -0.026055 0.448958 0.630668 0.123 Uiso 1 1 calc R . . . .
C69 C -0.0279(7) 0.3585(3) 0.7617(7) 0.044(2) Uani 1 1 d . . . . .
C70 C -0.1087(9) 0.3492(5) 0.7815(9) 0.082(5) Uani 1 1 d . . . . .
H70A H -0.133478 0.333908 0.744801 0.123 Uiso 1 1 calc R . . . .
H70B H -0.103450 0.338842 0.829909 0.123 Uiso 1 1 calc R . . . .
H70C H -0.140801 0.368915 0.782295 0.123 Uiso 1 1 calc R . . . .
C71 C -0.0329(8) 0.3735(3) 0.6839(7) 0.055(3) Uani 1 1 d . . . . .
H71A H -0.054386 0.357328 0.647708 0.083 Uiso 1 1 calc R . . . .
H71B H -0.066877 0.392797 0.681200 0.083 Uiso 1 1 calc R . . . .
H71C H 0.019223 0.379987 0.673526 0.083 Uiso 1 1 calc R . . . .
C72 C 0.0258(11) 0.3290(4) 0.7661(9) 0.079(5) Uani 1 1 d . . . . .
H72A H 0.006554 0.313173 0.728119 0.119 Uiso 1 1 calc R . . . .
H72B H 0.078474 0.335972 0.758348 0.119 Uiso 1 1 calc R . . . .
H72C H 0.027128 0.318802 0.814475 0.119 Uiso 1 1 calc R . . . .
C81 C 0.2683(6) 0.2651(3) 0.7351(6) 0.0533(18) Uani 1 1 d D U . . .
C82A C 0.3440(9) 0.2459(4) 0.7343(11) 0.065(3) Uani 0.710(8) 1 d D U P A 1
H82A H 0.380830 0.252158 0.776660 0.097 Uiso 0.710(8) 1 calc R . P A 1
H82B H 0.333089 0.222404 0.736557 0.097 Uiso 0.710(8) 1 calc R . P A 1
H82C H 0.366669 0.250719 0.689012 0.097 Uiso 0.710(8) 1 calc R . P A 1
C83A C 0.2823(11) 0.3029(3) 0.7323(10) 0.057(3) Uani 0.710(8) 1 d D U P A 1
H83A H 0.318462 0.309583 0.774894 0.085 Uiso 0.710(8) 1 calc R . P A 1
H83B H 0.304618 0.308476 0.687211 0.085 Uiso 0.710(8) 1 calc R . P A 1
H83C H 0.232692 0.314431 0.732989 0.085 Uiso 0.710(8) 1 calc R . P A 1
C84A C 0.2230(11) 0.2564(4) 0.7993(10) 0.065(3) Uani 0.710(8) 1 d D U P A 1
H84A H 0.254287 0.262079 0.845614 0.097 Uiso 0.710(8) 1 calc R . P A 1
H84B H 0.174045 0.268745 0.794899 0.097 Uiso 0.710(8) 1 calc R . P A 1
H84C H 0.211685 0.232953 0.798445 0.097 Uiso 0.710(8) 1 calc R . P A 1
C85 C 0.0587(7) 0.2646(3) 0.5331(8) 0.0592(19) Uani 1 1 d D U . . .
C86 C 0.0462(10) 0.2893(4) 0.5902(9) 0.078(3) Uani 1 1 d . U . . .
H86A H -0.004675 0.299773 0.577823 0.116 Uiso 1 1 calc R . . . .
H86B H 0.047761 0.278517 0.637973 0.116 Uiso 1 1 calc R . . . .
H86C H 0.087246 0.305935 0.592363 0.116 Uiso 1 1 calc R . . . .
C87 C -0.0049(10) 0.2380(4) 0.5261(10) 0.080(4) Uani 1 1 d . U . . .
H87A H -0.056320 0.248416 0.521152 0.120 Uiso 1 1 calc R . . . .
H87B H 0.000081 0.224571 0.482813 0.120 Uiso 1 1 calc R . . . .
H87C H 0.001156 0.224240 0.570064 0.120 Uiso 1 1 calc R . . . .
C88 C 0.0621(10) 0.2803(4) 0.4570(9) 0.080(4) Uani 1 1 d . U . . .
H88A H 0.015943 0.294042 0.444489 0.120 Uiso 1 1 calc R . . . .
H88B H 0.109071 0.293779 0.458184 0.120 Uiso 1 1 calc R . . . .
H88C H 0.063285 0.263094 0.420057 0.120 Uiso 1 1 calc R . . . .
C89 C 0.2549(8) 0.1874(2) 0.5517(8) 0.054(2) Uani 1 1 d D U . . .
C90 C 0.1989(9) 0.1768(3) 0.6080(9) 0.064(3) Uani 1 1 d . U . . .
H90A H 0.189066 0.153264 0.603653 0.095 Uiso 1 1 calc R . . . .
H90B H 0.222856 0.181866 0.657794 0.095 Uiso 1 1 calc R . . . .
H90C H 0.149540 0.188692 0.598009 0.095 Uiso 1 1 calc R . . . .
C91 C 0.2223(10) 0.1769(4) 0.4761(10) 0.079(4) Uani 1 1 d . U . . .
H91A H 0.211774 0.153324 0.476020 0.119 Uiso 1 1 calc R . . . .
H91B H 0.173743 0.188724 0.461153 0.119 Uiso 1 1 calc R . . . .
H91C H 0.259992 0.181675 0.441730 0.119 Uiso 1 1 calc R . . . .
C92 C 0.3361(9) 0.1737(4) 0.5723(10) 0.075(3) Uani 1 1 d . U . . .
H92A H 0.333923 0.149804 0.572066 0.112 Uiso 1 1 calc R . . . .
H92B H 0.370255 0.181193 0.536722 0.112 Uiso 1 1 calc R . . . .
H92C H 0.356458 0.181429 0.621360 0.112 Uiso 1 1 calc R . . . .
C101 C 0.0577(9) 0.4089(4) 0.4421(8) 0.065(2) Uani 1 1 d . U . . .
C102 C 0.1195(9) 0.4284(4) 0.4889(9) 0.070(3) Uani 1 1 d . U . . .
H10A H 0.162676 0.413971 0.507116 0.104 Uiso 1 1 calc R . . . .
H10B H 0.138729 0.445909 0.459362 0.104 Uiso 1 1 calc R . . . .
H10C H 0.096874 0.437993 0.530527 0.104 Uiso 1 1 calc R . . . .
C103 C 0.0387(9) 0.3774(4) 0.4782(8) 0.067(3) Uani 1 1 d . U . . .
H10D H 0.087045 0.365958 0.495879 0.101 Uiso 1 1 calc R . . . .
H10E H 0.009648 0.382156 0.519722 0.101 Uiso 1 1 calc R . . . .
H10F H 0.006950 0.363650 0.442687 0.101 Uiso 1 1 calc R . . . .
C104 C -0.0102(10) 0.4292(4) 0.4123(10) 0.084(4) Uani 1 1 d . U . . .
H10G H 0.008351 0.449089 0.390068 0.126 Uiso 1 1 calc R . . . .
H10H H -0.043154 0.416744 0.375121 0.126 Uiso 1 1 calc R . . . .
H10I H -0.040456 0.435250 0.452156 0.126 Uiso 1 1 calc R . . . .
C105 C 0.0427(9) 0.3370(4) 0.2556(8) 0.064(3) Uani 1 1 d . U . . .
C106 C -0.0367(9) 0.3385(4) 0.2878(9) 0.072(3) Uani 1 1 d . U . . .
H10J H -0.079447 0.336761 0.247895 0.107 Uiso 1 1 calc R . . . .
H10K H -0.039816 0.320322 0.322173 0.107 Uiso 1 1 calc R . . . .
H10L H -0.040799 0.359263 0.313657 0.107 Uiso 1 1 calc R . . . .
C107 C 0.0434(9) 0.3646(4) 0.1980(8) 0.078(4) Uani 1 1 d . U . . .
H10M H -0.000412 0.361587 0.159546 0.117 Uiso 1 1 calc R . . . .
H10N H 0.038529 0.385846 0.221758 0.117 Uiso 1 1 calc R . . . .
H10O H 0.092385 0.363863 0.176186 0.117 Uiso 1 1 calc R . . . .
C108 C 0.0498(10) 0.3036(4) 0.2182(9) 0.082(4) Uani 1 1 d . U . . .
H10P H 0.007723 0.301214 0.177857 0.124 Uiso 1 1 calc R . . . .
H10Q H 0.100175 0.302172 0.198962 0.124 Uiso 1 1 calc R . . . .
H10R H 0.045980 0.286086 0.254089 0.124 Uiso 1 1 calc R . . . .
C109 C 0.2503(9) 0.4141(4) 0.2856(9) 0.069(2) Uani 1 1 d . U . . .
C110 C 0.2807(11) 0.4303(4) 0.3547(9) 0.084(4) Uani 1 1 d . U . . .
H11A H 0.308677 0.450217 0.343753 0.126 Uiso 1 1 calc R . . . .
H11B H 0.237344 0.436007 0.382090 0.126 Uiso 1 1 calc R . . . .
H11C H 0.316367 0.415491 0.384109 0.126 Uiso 1 1 calc R . . . .
C111 C 0.3211(10) 0.4037(4) 0.2406(10) 0.081(4) Uani 1 1 d . U . . .
H11D H 0.355000 0.422590 0.236187 0.122 Uiso 1 1 calc R . . . .
H11E H 0.351098 0.386059 0.266742 0.122 Uiso 1 1 calc R . . . .
H11F H 0.300095 0.396099 0.191630 0.122 Uiso 1 1 calc R . . . .
C112 C 0.1998(11) 0.4371(4) 0.2315(10) 0.086(4) Uani 1 1 d . U . . .
H11G H 0.226736 0.458001 0.228205 0.129 Uiso 1 1 calc R . . . .
H11H H 0.191656 0.426869 0.182937 0.129 Uiso 1 1 calc R . . . .
H11I H 0.149403 0.440771 0.249454 0.129 Uiso 1 1 calc R . . . .
C121 C 0.5214(8) 0.2554(3) 0.4910(8) 0.057(2) Uani 1 1 d . U . . .
C122 C 0.4552(9) 0.2557(4) 0.5406(8) 0.066(3) Uani 1 1 d . U . . .
H12A H 0.458323 0.235912 0.570977 0.100 Uiso 1 1 calc R . . . .
H12B H 0.460440 0.275025 0.572329 0.100 Uiso 1 1 calc R . . . .
H12C H 0.404744 0.256309 0.510043 0.100 Uiso 1 1 calc R . . . .
C123 C 0.6011(9) 0.2563(4) 0.5398(9) 0.071(3) Uani 1 1 d . U . . .
H12D H 0.606192 0.236833 0.571210 0.107 Uiso 1 1 calc R . . . .
H12E H 0.643221 0.256552 0.508513 0.107 Uiso 1 1 calc R . . . .
H12F H 0.604079 0.275949 0.570386 0.107 Uiso 1 1 calc R . . . .
C124 C 0.5160(10) 0.2250(3) 0.4401(9) 0.076(4) Uani 1 1 d . U . . .
H12G H 0.518829 0.205075 0.469893 0.114 Uiso 1 1 calc R . . . .
H12H H 0.466494 0.225441 0.408003 0.114 Uiso 1 1 calc R . . . .
H12I H 0.559271 0.225295 0.410096 0.114 Uiso 1 1 calc R . . . .
C125 C 0.5365(8) 0.3278(3) 0.2939(7) 0.058(3) Uani 1 1 d . . . . .
C126 C 0.6168(8) 0.3340(4) 0.3355(9) 0.069(4) Uani 1 1 d . . . . .
H12J H 0.656380 0.332333 0.301578 0.104 Uiso 1 1 calc R . . . .
H12K H 0.618341 0.355945 0.357025 0.104 Uiso 1 1 calc R . . . .
H12L H 0.627385 0.317711 0.374486 0.104 Uiso 1 1 calc R . . . .
C127 C 0.5336(9) 0.2937(4) 0.2543(9) 0.079(5) Uani 1 1 d . . . . .
H12M H 0.573957 0.292878 0.221165 0.118 Uiso 1 1 calc R . . . .
H12N H 0.542595 0.276338 0.290989 0.118 Uiso 1 1 calc R . . . .
H12O H 0.482316 0.290757 0.226078 0.118 Uiso 1 1 calc R . . . .
C128 C 0.5161(11) 0.3551(5) 0.2347(10) 0.096(6) Uani 1 1 d . . . . .
H12P H 0.554237 0.354626 0.199293 0.144 Uiso 1 1 calc R . . . .
H12Q H 0.463913 0.351137 0.209232 0.144 Uiso 1 1 calc R . . . .
H12R H 0.517469 0.376503 0.258731 0.144 Uiso 1 1 calc R . . . .
C129 C 0.3161(9) 0.2717(4) 0.3027(9) 0.069(3) Uani 1 1 d . U . . .
C130 C 0.2504(9) 0.2685(4) 0.3527(9) 0.072(3) Uani 1 1 d . U . . .
H13A H 0.199840 0.267740 0.322345 0.108 Uiso 1 1 calc R . . . .
H13B H 0.257860 0.248402 0.381692 0.108 Uiso 1 1 calc R . . . .
H13C H 0.251893 0.287392 0.385677 0.108 Uiso 1 1 calc R . . . .
C131 C 0.3017(10) 0.3044(4) 0.2597(9) 0.075(3) Uani 1 1 d . U . . .
H13D H 0.250638 0.303644 0.230132 0.113 Uiso 1 1 calc R . . . .
H13E H 0.302997 0.322623 0.294369 0.113 Uiso 1 1 calc R . . . .
H13F H 0.342353 0.307432 0.227384 0.113 Uiso 1 1 calc R . . . .
C132 C 0.3190(11) 0.2435(4) 0.2488(10) 0.090(4) Uani 1 1 d . U . . .
H13G H 0.268843 0.241761 0.218001 0.136 Uiso 1 1 calc R . . . .
H13H H 0.360335 0.247529 0.217700 0.136 Uiso 1 1 calc R . . . .
H13I H 0.329726 0.223029 0.275904 0.136 Uiso 1 1 calc R . . . .
N010 N 0.6341(6) 0.3709(2) 0.6212(6) 0.051(2) Uani 1 1 d . . . . .
C141 C 0.5672(7) 0.3538(3) 0.6554(8) 0.056(3) Uani 1 1 d . . . . .
H14A H 0.531916 0.370871 0.670969 0.067 Uiso 1 1 calc R . . . .
H14B H 0.536862 0.340550 0.616975 0.067 Uiso 1 1 calc R . . . .
C142 C 0.5922(9) 0.3316(3) 0.7214(9) 0.065(4) Uani 1 1 d . . . . .
H14C H 0.618297 0.344817 0.762394 0.078 Uiso 1 1 calc R . . . .
H14D H 0.629643 0.315029 0.707828 0.078 Uiso 1 1 calc R . . . .
C143 C 0.5197(9) 0.3144(4) 0.7461(8) 0.065(4) Uani 1 1 d . . . . .
H14E H 0.494800 0.300733 0.705320 0.078 Uiso 1 1 calc R . . . .
H14F H 0.481479 0.331115 0.757394 0.078 Uiso 1 1 calc R . . . .
C144 C 0.5414(12) 0.2923(5) 0.8155(10) 0.093(6) Uani 1 1 d . . . . .
H14G H 0.494250 0.281838 0.829273 0.139 Uiso 1 1 calc R . . . .
H14H H 0.578453 0.275390 0.804191 0.139 Uiso 1 1 calc R . . . .
H14I H 0.565140 0.305753 0.856234 0.139 Uiso 1 1 calc R . . . .
C145 C 0.5967(7) 0.3966(3) 0.5663(8) 0.057(3) Uani 1 1 d . . . . .
H14J H 0.638946 0.408531 0.545674 0.069 Uiso 1 1 calc R . . . .
H14K H 0.568376 0.412663 0.593641 0.069 Uiso 1 1 calc R . . . .
C146 C 0.5391(7) 0.3829(3) 0.5013(8) 0.059(3) Uani 1 1 d . . . . .
H14L H 0.492589 0.373719 0.520448 0.070 Uiso 1 1 calc R . . . .
H14M H 0.564730 0.365187 0.476403 0.070 Uiso 1 1 calc R . . . .
C147 C 0.5136(8) 0.4110(4) 0.4448(7) 0.060(3) Uani 1 1 d . . . . .
H14N H 0.560182 0.418932 0.423453 0.072 Uiso 1 1 calc R . . . .
H14O H 0.477106 0.401854 0.404342 0.072 Uiso 1 1 calc R . . . .
C148 C 0.4740(11) 0.4406(4) 0.4786(10) 0.085(5) Uani 1 1 d . . . . .
H14P H 0.459753 0.457037 0.440446 0.128 Uiso 1 1 calc R . . . .
H14Q H 0.426973 0.433179 0.498680 0.128 Uiso 1 1 calc R . . . .
H14R H 0.510138 0.450275 0.517811 0.128 Uiso 1 1 calc R . . . .
C149 C 0.6928(7) 0.3879(3) 0.6790(8) 0.059(3) Uani 1 1 d . . . . .
H14S H 0.715483 0.371103 0.714140 0.070 Uiso 1 1 calc R . . . .
H14T H 0.735740 0.396785 0.653808 0.070 Uiso 1 1 calc R . . . .
C150 C 0.6604(8) 0.4158(3) 0.7230(8) 0.061(3) Uani 1 1 d . . . . .
H15A H 0.610895 0.408844 0.740389 0.073 Uiso 1 1 calc R . . . .
H15B H 0.649865 0.435210 0.691275 0.073 Uiso 1 1 calc R . . . .
C151 C 0.7211(9) 0.4246(4) 0.7900(9) 0.069(4) Uani 1 1 d . . . . .
H15C H 0.723079 0.406716 0.826551 0.083 Uiso 1 1 calc R . . . .
H15D H 0.773327 0.426570 0.773505 0.083 Uiso 1 1 calc R . . . .
C152 C 0.7005(9) 0.4571(4) 0.8268(10) 0.083(5) Uani 1 1 d . . . . .
H15E H 0.739746 0.461731 0.868453 0.125 Uiso 1 1 calc R . . . .
H15F H 0.699408 0.474897 0.791076 0.125 Uiso 1 1 calc R . . . .
H15G H 0.649190 0.455056 0.844090 0.125 Uiso 1 1 calc R . . . .
C153 C 0.6778(8) 0.3441(4) 0.5820(9) 0.063(3) Uani 1 1 d . . . . .
H15H H 0.705658 0.329895 0.620122 0.075 Uiso 1 1 calc R . . . .
H15I H 0.638315 0.330365 0.552870 0.075 Uiso 1 1 calc R . . . .
C154 C 0.7363(8) 0.3555(4) 0.5313(9) 0.072(4) Uani 1 1 d . . . . .
H15J H 0.774962 0.370182 0.558544 0.086 Uiso 1 1 calc R . . . .
H15K H 0.708798 0.367922 0.489785 0.086 Uiso 1 1 calc R . . . .
C155 C 0.7788(9) 0.3258(5) 0.5014(10) 0.085(5) Uani 1 1 d . . . . .
H15L H 0.811335 0.315141 0.542763 0.102 Uiso 1 1 calc R . . . .
H15M H 0.739327 0.309634 0.480914 0.102 Uiso 1 1 calc R . . . .
C156 C 0.8306(11) 0.3347(7) 0.4420(14) 0.129(9) Uani 1 1 d . . . . .
H15N H 0.855460 0.314943 0.425747 0.193 Uiso 1 1 calc R . . . .
H15O H 0.798629 0.344740 0.400275 0.193 Uiso 1 1 calc R . . . .
H15P H 0.870704 0.350251 0.462180 0.193 Uiso 1 1 calc R . . . .
O82B O 0.2641(17) 0.2462(6) 0.6664(8) 0.052(2) Uani 0.290(8) 1 d D U P A 2
O83B O 0.1269(8) 0.2552(8) 0.5875(13) 0.057(2) Uani 0.290(8) 1 d D U P A 2
O84B O 0.243(2) 0.2222(4) 0.5311(13) 0.051(3) Uani 0.290(8) 1 d D U P A 2
C82B C 0.3390(16) 0.2887(8) 0.736(2) 0.061(4) Uani 0.290(8) 1 d D U P A 2
H82D H 0.343729 0.301725 0.781018 0.092 Uiso 0.290(8) 1 calc R . P A 2
H82E H 0.386694 0.275913 0.734092 0.092 Uiso 0.290(8) 1 calc R . P A 2
H82F H 0.331100 0.303216 0.693337 0.092 Uiso 0.290(8) 1 calc R . P A 2
C83B C 0.1920(15) 0.2850(8) 0.741(2) 0.059(3) Uani 0.290(8) 1 d D U P A 2
H83D H 0.196994 0.297234 0.786830 0.088 Uiso 0.290(8) 1 calc R . P A 2
H83E H 0.183494 0.300315 0.699376 0.088 Uiso 0.290(8) 1 calc R . P A 2
H83F H 0.147724 0.269976 0.739078 0.088 Uiso 0.290(8) 1 calc R . P A 2
C84B C 0.282(2) 0.2407(9) 0.8015(19) 0.064(4) Uani 0.290(8) 1 d D U P A 2
H84D H 0.284617 0.252954 0.847628 0.096 Uiso 0.290(8) 1 calc R . P A 2
H84E H 0.238280 0.225168 0.799024 0.096 Uiso 0.290(8) 1 calc R . P A 2
H84F H 0.330477 0.228747 0.799379 0.096 Uiso 0.290(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Si2 3.141(3) . ?
U1 O2 2.320(6) . ?
U1 O21 2.152(6) . ?
U1 O41 2.152(8) . ?
U1 O43 2.640(6) . ?
U1 O61 2.120(6) . ?
U1 N1 2.460(7) . ?
U1 C1 2.842(10) . ?
U2 O1 2.267(6) . ?
U2 O3 2.222(6) . ?
U2 O81 2.109(7) . ?
U2 O101 2.141(6) . ?
U2 O121 2.155(6) . ?
Si1 O21 1.591(7) . ?
Si1 O22 1.646(8) . ?
Si1 O23 1.621(8) . ?
Si1 O24 1.621(8) . ?
Si2 O41 1.630(7) . ?
Si2 O42 1.602(9) . ?
Si2 O43 1.659(7) . ?
Si2 O44 1.616(8) . ?
Si3 O61 1.619(6) . ?
Si3 O62 1.619(7) . ?
Si3 O63 1.641(8) . ?
Si3 O64 1.618(7) . ?
Si4 O81 1.601(7) . ?
Si4 O82A 1.622(10) . ?
Si4 O83A 1.666(10) . ?
Si4 O84A 1.610(9) . ?
Si4 O82B 1.636(14) . ?
Si4 O83B 1.632(14) . ?
Si4 O84B 1.621(15) . ?
Si5 O101 1.594(6) . ?
Si5 O102 1.562(9) . ?
Si5 O103 1.603(8) . ?
Si5 O104 1.710(11) . ?
Si6 O121 1.593(6) . ?
Si6 O122 1.643(8) . ?
Si6 O123 1.619(8) . ?
Si6 O124 1.632(8) . ?
O1 C1 1.285(12) . ?
O2 C1 1.279(12) . ?
O3 C2 1.323(11) . ?
O4 C2 1.225(12) . ?
O22 C21 1.432(16) . ?
O23 C25 1.428(12) . ?
O24 C29 1.451(15) . ?
O42 C41 1.435(16) . ?
O43 C45 1.470(11) . ?
O44 C49 1.435(16) . ?
O62 C61 1.436(15) . ?
O63 C65 1.425(15) . ?
O64 C69 1.427(13) . ?
O82A C81 1.461(12) . ?
O83A C85 1.429(13) . ?
O84A C89 1.438(12) . ?
O102 C101 1.522(18) . ?
O103 C105 1.426(15) . ?
O104 C109 1.421(17) . ?
O122 C121 1.441(14) . ?
O123 C125 1.437(13) . ?
O124 C129 1.438(17) . ?
N1 C1 1.344(12) . ?
N1 C2 1.378(12) . ?
C21 C22 1.48(2) . ?
C21 C23 1.51(2) . ?
C21 C24 1.50(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.552(19) . ?
C25 C27 1.470(19) . ?
C25 C28 1.536(19) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.501(17) . ?
C29 C31 1.499(18) . ?
C29 C32 1.51(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 C42 1.50(2) . ?
C41 C43 1.54(2) . ?
C41 C44 1.42(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.538(15) . ?
C45 C47 1.510(15) . ?
C45 C48 1.523(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.56(2) . ?
C49 C51 1.52(2) . ?
C49 C52 1.50(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 C62 1.47(3) . ?
C61 C63 1.52(2) . ?
C61 C64 1.47(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.45(2) . ?
C65 C67 1.54(2) . ?
C65 C68 1.56(2) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.502(16) . ?
C69 C71 1.517(16) . ?
C69 C72 1.489(17) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C81 C82A 1.498(14) . ?
C81 C83A 1.537(14) . ?
C81 C84A 1.501(14) . ?
C81 O82B 1.445(15) . ?
C81 C82B 1.524(17) . ?
C81 C83B 1.532(17) . ?
C81 C84B 1.540(17) . ?
C82A H82A 0.9600 . ?
C82A H82B 0.9600 . ?
C82A H82C 0.9600 . ?
C83A H83A 0.9600 . ?
C83A H83B 0.9600 . ?
C83A H83C 0.9600 . ?
C84A H84A 0.9600 . ?
C84A H84B 0.9600 . ?
C84A H84C 0.9600 . ?
C85 C86 1.461(19) . ?
C85 C87 1.51(2) . ?
C85 C88 1.51(2) . ?
C85 O83B 1.472(16) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.528(17) . ?
C89 C91 1.47(2) . ?
C89 C92 1.486(19) . ?
C89 O84B 1.452(16) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C101 C102 1.49(2) . ?
C101 C103 1.47(2) . ?
C101 C104 1.46(2) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 C106 1.53(2) . ?
C105 C107 1.52(2) . ?
C105 C108 1.51(2) . ?
C106 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C106 H10L 0.9600 . ?
C107 H10M 0.9600 . ?
C107 H10N 0.9600 . ?
C107 H10O 0.9600 . ?
C108 H10P 0.9600 . ?
C108 H10Q 0.9600 . ?
C108 H10R 0.9600 . ?
C109 C110 1.44(2) . ?
C109 C111 1.58(2) . ?
C109 C112 1.53(2) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C121 C122 1.514(19) . ?
C121 C123 1.520(19) . ?
C121 C124 1.520(19) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
C125 C126 1.49(2) . ?
C125 C127 1.54(2) . ?
C125 C128 1.535(19) . ?
C126 H12J 0.9600 . ?
C126 H12K 0.9600 . ?
C126 H12L 0.9600 . ?
C127 H12M 0.9600 . ?
C127 H12N 0.9600 . ?
C127 H12O 0.9600 . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C128 H12R 0.9600 . ?
C129 C130 1.52(2) . ?
C129 C131 1.53(2) . ?
C129 C132 1.49(2) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
N010 C141 1.515(14) . ?
N010 C145 1.514(16) . ?
N010 C149 1.514(16) . ?
N010 C153 1.523(16) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C141 C142 1.504(19) . ?
C142 H14C 0.9700 . ?
C142 H14D 0.9700 . ?
C142 C143 1.520(19) . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C143 C144 1.54(2) . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C145 H14J 0.9700 . ?
C145 H14K 0.9700 . ?
C145 C146 1.533(18) . ?
C146 H14L 0.9700 . ?
C146 H14M 0.9700 . ?
C146 C147 1.544(19) . ?
C147 H14N 0.9700 . ?
C147 H14O 0.9700 . ?
C147 C148 1.52(2) . ?
C148 H14P 0.9600 . ?
C148 H14Q 0.9600 . ?
C148 H14R 0.9600 . ?
C149 H14S 0.9700 . ?
C149 H14T 0.9700 . ?
C149 C150 1.510(18) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C150 C151 1.53(2) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C151 C152 1.52(2) . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C152 H15G 0.9600 . ?
C153 H15H 0.9700 . ?
C153 H15I 0.9700 . ?
C153 C154 1.495(19) . ?
C154 H15J 0.9700 . ?
C154 H15K 0.9700 . ?
C154 C155 1.52(2) . ?
C155 H15L 0.9700 . ?
C155 H15M 0.9700 . ?
C155 C156 1.50(3) . ?
C156 H15N 0.9600 . ?
C156 H15O 0.9600 . ?
C156 H15P 0.9600 . ?
C82B H82D 0.9600 . ?
C82B H82E 0.9600 . ?
C82B H82F 0.9600 . ?
C83B H83D 0.9600 . ?
C83B H83E 0.9600 . ?
C83B H83F 0.9600 . ?
C84B H84D 0.9600 . ?
C84B H84E 0.9600 . ?
C84B H84F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 Si2 130.0(3) . . ?
O2 U1 O43 150.8(3) . . ?
O2 U1 N1 54.2(2) . . ?
O2 U1 C1 26.3(3) . . ?
O21 U1 Si2 111.16(19) . . ?
O21 U1 O2 116.7(3) . . ?
O21 U1 O43 90.7(2) . . ?
O21 U1 N1 93.4(2) . . ?
O21 U1 C1 109.4(3) . . ?
O41 U1 Si2 28.85(19) . . ?
O41 U1 O2 104.6(3) . . ?
O41 U1 O21 127.2(3) . . ?
O41 U1 O43 60.7(2) . . ?
O41 U1 N1 85.0(3) . . ?
O41 U1 C1 93.2(3) . . ?
O43 U1 Si2 31.88(15) . . ?
O43 U1 C1 153.7(3) . . ?
O61 U1 Si2 102.6(2) . . ?
O61 U1 O2 78.9(2) . . ?
O61 U1 O21 104.7(3) . . ?
O61 U1 O41 114.6(3) . . ?
O61 U1 O43 84.9(2) . . ?
O61 U1 N1 132.8(3) . . ?
O61 U1 C1 105.1(3) . . ?
N1 U1 Si2 110.9(2) . . ?
N1 U1 O43 138.9(2) . . ?
N1 U1 C1 28.2(3) . . ?
C1 U1 Si2 122.1(2) . . ?
O3 U2 O1 72.1(2) . . ?
O81 U2 O1 88.9(3) . . ?
O81 U2 O3 120.1(3) . . ?
O81 U2 O101 115.2(3) . . ?
O81 U2 O121 101.7(3) . . ?
O101 U2 O1 86.6(3) . . ?
O101 U2 O3 119.4(3) . . ?
O101 U2 O121 98.3(3) . . ?
O121 U2 O1 164.9(3) . . ?
O121 U2 O3 93.1(3) . . ?
O21 Si1 O22 113.1(4) . . ?
O21 Si1 O23 106.2(4) . . ?
O21 Si1 O24 114.7(4) . . ?
O23 Si1 O22 105.1(4) . . ?
O24 Si1 O22 105.7(4) . . ?
O24 Si1 O23 111.7(4) . . ?
O41 Si2 U1 39.6(3) . . ?
O41 Si2 O43 96.7(4) . . ?
O42 Si2 U1 121.8(4) . . ?
O42 Si2 O41 116.9(5) . . ?
O42 Si2 O43 105.4(4) . . ?
O42 Si2 O44 108.6(5) . . ?
O43 Si2 U1 57.2(2) . . ?
O44 Si2 U1 129.5(3) . . ?
O44 Si2 O41 114.1(4) . . ?
O44 Si2 O43 114.5(4) . . ?
O61 Si3 O63 112.4(4) . . ?
O62 Si3 O61 106.3(4) . . ?
O62 Si3 O63 112.6(4) . . ?
O64 Si3 O61 113.4(4) . . ?
O64 Si3 O62 106.7(4) . . ?
O64 Si3 O63 105.4(4) . . ?
O81 Si4 O82A 114.5(5) . . ?
O81 Si4 O83A 111.4(5) . . ?
O81 Si4 O84A 108.2(5) . . ?
O81 Si4 O82B 110.9(10) . . ?
O81 Si4 O83B 114.4(10) . . ?
O81 Si4 O84B 109.3(9) . . ?
O82A Si4 O83A 104.9(6) . . ?
O84A Si4 O82A 115.0(7) . . ?
O84A Si4 O83A 102.1(6) . . ?
O83B Si4 O82B 105.5(13) . . ?
O84B Si4 O82B 105.9(12) . . ?
O84B Si4 O83B 110.5(16) . . ?
O101 Si5 O103 107.1(4) . . ?
O101 Si5 O104 110.2(5) . . ?
O102 Si5 O101 116.7(5) . . ?
O102 Si5 O103 114.1(5) . . ?
O102 Si5 O104 107.0(5) . . ?
O103 Si5 O104 100.5(5) . . ?
O121 Si6 O122 112.4(4) . . ?
O121 Si6 O123 106.5(4) . . ?
O121 Si6 O124 111.9(4) . . ?
O123 Si6 O122 105.8(4) . . ?
O123 Si6 O124 113.1(5) . . ?
O124 Si6 O122 107.0(4) . . ?
C1 O1 U2 135.9(6) . . ?
C1 O2 U1 100.3(6) . . ?
C2 O3 U2 141.6(6) . . ?
Si1 O21 U1 170.6(4) . . ?
C21 O22 Si1 131.4(9) . . ?
C25 O23 Si1 133.0(8) . . ?
C29 O24 Si1 131.2(7) . . ?
Si2 O41 U1 111.6(4) . . ?
C41 O42 Si2 132.8(10) . . ?
Si2 O43 U1 90.9(3) . . ?
C45 O43 U1 137.4(6) . . ?
C45 O43 Si2 131.1(6) . . ?
C49 O44 Si2 132.4(8) . . ?
Si3 O61 U1 167.0(4) . . ?
C61 O62 Si3 132.9(10) . . ?
C65 O63 Si3 132.4(8) . . ?
C69 O64 Si3 137.7(7) . . ?
Si4 O81 U2 171.9(4) . . ?
C81 O82A Si4 132.1(9) . . ?
C85 O83A Si4 132.7(10) . . ?
C89 O84A Si4 131.9(9) . . ?
Si5 O101 U2 175.8(4) . . ?
C101 O102 Si5 131.3(9) . . ?
C105 O103 Si5 133.1(8) . . ?
C109 O104 Si5 127.2(9) . . ?
Si6 O121 U2 163.1(5) . . ?
C121 O122 Si6 130.1(8) . . ?
C125 O123 Si6 131.2(8) . . ?
C129 O124 Si6 132.7(8) . . ?
C1 N1 U1 91.9(6) . . ?
C1 N1 C2 125.0(8) . . ?
C2 N1 U1 141.4(6) . . ?
O1 C1 U1 172.0(8) . . ?
O1 C1 N1 126.1(9) . . ?
O2 C1 U1 53.4(5) . . ?
O2 C1 O1 121.2(9) . . ?
O2 C1 N1 112.7(9) . . ?
N1 C1 U1 59.9(5) . . ?
O3 C2 N1 118.9(8) . . ?
O4 C2 O3 121.6(9) . . ?
O4 C2 N1 119.4(9) . . ?
O22 C21 C22 109.1(12) . . ?
O22 C21 C23 105.9(13) . . ?
O22 C21 C24 109.3(13) . . ?
C22 C21 C23 108.1(14) . . ?
C22 C21 C24 116.2(16) . . ?
C24 C21 C23 107.8(14) . . ?
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 109.4(10) . . ?
O23 C25 C27 112.6(12) . . ?
O23 C25 C28 105.0(10) . . ?
C27 C25 C26 111.7(13) . . ?
C27 C25 C28 110.1(13) . . ?
C28 C25 C26 107.7(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 104.4(11) . . ?
O24 C29 C31 111.4(11) . . ?
O24 C29 C32 108.2(11) . . ?
C30 C29 C32 109.5(13) . . ?
C31 C29 C30 111.0(12) . . ?
C31 C29 C32 111.9(12) . . ?
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 . . ?
O42 C41 C42 108.9(14) . . ?
O42 C41 C43 104.9(14) . . ?
C42 C41 C43 103.7(16) . . ?
C44 C41 O42 107.7(14) . . ?
C44 C41 C42 123.7(18) . . ?
C44 C41 C43 106.4(17) . . ?
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 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 105.5(8) . . ?
O43 C45 C47 108.1(8) . . ?
O43 C45 C48 108.0(8) . . ?
C47 C45 C46 112.3(10) . . ?
C47 C45 C48 112.6(9) . . ?
C48 C45 C46 110.0(9) . . ?
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 106.0(13) . . ?
O44 C49 C51 113.4(11) . . ?
O44 C49 C52 107.1(12) . . ?
C51 C49 C50 106.5(14) . . ?
C52 C49 C50 110.1(13) . . ?
C52 C49 C51 113.4(15) . . ?
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 110.4(15) . . ?
O62 C61 C63 105.6(13) . . ?
O62 C61 C64 111.7(15) . . ?
C62 C61 C63 109.4(18) . . ?
C62 C61 C64 108.6(17) . . ?
C64 C61 C63 111.1(17) . . ?
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 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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 113.7(13) . . ?
O63 C65 C67 106.4(11) . . ?
O63 C65 C68 107.4(11) . . ?
C66 C65 C67 112.7(13) . . ?
C66 C65 C68 114.0(14) . . ?
C67 C65 C68 101.6(13) . . ?
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 105.0(10) . . ?
O64 C69 C71 113.1(8) . . ?
O64 C69 C72 107.0(11) . . ?
C70 C69 C71 111.3(12) . . ?
C72 C69 C70 111.0(12) . . ?
C72 C69 C71 109.3(11) . . ?
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 . . ?
O82A C81 C82A 108.5(11) . . ?
O82A C81 C83A 109.3(11) . . ?
O82A C81 C84A 102.5(11) . . ?
C82A C81 C83A 111.8(10) . . ?
C82A C81 C84A 113.9(10) . . ?
C84A C81 C83A 110.4(10) . . ?
O82B C81 C82B 107(2) . . ?
O82B C81 C83B 112(2) . . ?
O82B C81 C84B 109(2) . . ?
C82B C81 C83B 110.1(14) . . ?
C82B C81 C84B 110.0(14) . . ?
C83B C81 C84B 109.2(14) . . ?
C81 C82A H82A 109.5 . . ?
C81 C82A H82B 109.5 . . ?
C81 C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C81 C83A H83A 109.5 . . ?
C81 C83A H83B 109.5 . . ?
C81 C83A H83C 109.5 . . ?
H83A C83A H83B 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C81 C84A H84A 109.5 . . ?
C81 C84A H84B 109.5 . . ?
C81 C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
O83A C85 C86 119.3(12) . . ?
O83A C85 C87 103.4(11) . . ?
O83A C85 C88 100.0(12) . . ?
C86 C85 C87 112.0(13) . . ?
C86 C85 C88 112.3(13) . . ?
C86 C85 O83B 82.7(15) . . ?
C87 C85 C88 108.8(13) . . ?
O83B C85 C87 111.7(15) . . ?
O83B C85 C88 126.7(14) . . ?
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 . . ?
O84A C89 C90 112.1(11) . . ?
O84A C89 C91 112.1(12) . . ?
O84A C89 C92 100.0(11) . . ?
C91 C89 C90 109.9(12) . . ?
C91 C89 C92 111.2(13) . . ?
C92 C89 C90 111.2(12) . . ?
O84B C89 C90 111.2(14) . . ?
O84B C89 C91 90.9(14) . . ?
O84B C89 C92 120.6(17) . . ?
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 . . ?
C102 C101 O102 103.7(12) . . ?
C103 C101 O102 107.9(11) . . ?
C103 C101 C102 112.2(13) . . ?
C104 C101 O102 103.1(12) . . ?
C104 C101 C102 112.7(13) . . ?
C104 C101 C103 115.9(15) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O103 C105 C106 109.3(11) . . ?
O103 C105 C107 113.3(12) . . ?
O103 C105 C108 107.8(12) . . ?
C107 C105 C106 108.1(13) . . ?
C108 C105 C106 108.8(13) . . ?
C108 C105 C107 109.6(13) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
C105 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
O104 C109 C110 120.0(13) . . ?
O104 C109 C111 102.5(12) . . ?
O104 C109 C112 105.8(12) . . ?
C110 C109 C111 110.2(14) . . ?
C110 C109 C112 113.1(15) . . ?
C112 C109 C111 103.5(13) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
O122 C121 C122 109.8(10) . . ?
O122 C121 C123 107.0(11) . . ?
O122 C121 C124 108.6(11) . . ?
C122 C121 C123 109.2(12) . . ?
C122 C121 C124 111.5(13) . . ?
C124 C121 C123 110.6(12) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
O123 C125 C126 109.8(11) . . ?
O123 C125 C127 111.5(11) . . ?
O123 C125 C128 105.7(10) . . ?
C126 C125 C127 110.9(12) . . ?
C126 C125 C128 110.2(13) . . ?
C128 C125 C127 108.6(14) . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C125 C127 H12M 109.5 . . ?
C125 C127 H12N 109.5 . . ?
C125 C127 H12O 109.5 . . ?
H12M C127 H12N 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
C125 C128 H12P 109.5 . . ?
C125 C128 H12Q 109.5 . . ?
C125 C128 H12R 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
O124 C129 C130 110.6(12) . . ?
O124 C129 C131 109.3(12) . . ?
O124 C129 C132 106.7(12) . . ?
C130 C129 C131 106.7(13) . . ?
C132 C129 C130 113.9(15) . . ?
C132 C129 C131 109.5(14) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C141 N010 C153 107.4(9) . . ?
C145 N010 C141 107.3(9) . . ?
C145 N010 C153 111.5(11) . . ?
C149 N010 C141 112.7(10) . . ?
C149 N010 C145 109.3(9) . . ?
C149 N010 C153 108.6(10) . . ?
N010 C141 H14A 108.4 . . ?
N010 C141 H14B 108.4 . . ?
H14A C141 H14B 107.4 . . ?
C142 C141 N010 115.7(11) . . ?
C142 C141 H14A 108.4 . . ?
C142 C141 H14B 108.4 . . ?
C141 C142 H14C 109.7 . . ?
C141 C142 H14D 109.7 . . ?
C141 C142 C143 109.7(12) . . ?
H14C C142 H14D 108.2 . . ?
C143 C142 H14C 109.7 . . ?
C143 C142 H14D 109.7 . . ?
C142 C143 H14E 109.2 . . ?
C142 C143 H14F 109.2 . . ?
C142 C143 C144 111.9(14) . . ?
H14E C143 H14F 107.9 . . ?
C144 C143 H14E 109.2 . . ?
C144 C143 H14F 109.2 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
N010 C145 H14J 108.4 . . ?
N010 C145 H14K 108.4 . . ?
N010 C145 C146 115.7(10) . . ?
H14J C145 H14K 107.4 . . ?
C146 C145 H14J 108.4 . . ?
C146 C145 H14K 108.4 . . ?
C145 C146 H14L 109.6 . . ?
C145 C146 H14M 109.6 . . ?
C145 C146 C147 110.2(11) . . ?
H14L C146 H14M 108.1 . . ?
C147 C146 H14L 109.6 . . ?
C147 C146 H14M 109.6 . . ?
C146 C147 H14N 108.8 . . ?
C146 C147 H14O 108.8 . . ?
H14N C147 H14O 107.6 . . ?
C148 C147 C146 114.0(12) . . ?
C148 C147 H14N 108.8 . . ?
C148 C147 H14O 108.8 . . ?
C147 C148 H14P 109.5 . . ?
C147 C148 H14Q 109.5 . . ?
C147 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
N010 C149 H14S 108.2 . . ?
N010 C149 H14T 108.2 . . ?
H14S C149 H14T 107.4 . . ?
C150 C149 N010 116.4(11) . . ?
C150 C149 H14S 108.2 . . ?
C150 C149 H14T 108.2 . . ?
C149 C150 H15A 109.8 . . ?
C149 C150 H15B 109.8 . . ?
C149 C150 C151 109.4(12) . . ?
H15A C150 H15B 108.2 . . ?
C151 C150 H15A 109.8 . . ?
C151 C150 H15B 109.8 . . ?
C150 C151 H15C 109.2 . . ?
C150 C151 H15D 109.2 . . ?
H15C C151 H15D 107.9 . . ?
C152 C151 C150 111.9(13) . . ?
C152 C151 H15C 109.2 . . ?
C152 C151 H15D 109.2 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
N010 C153 H15H 107.9 . . ?
N010 C153 H15I 107.9 . . ?
H15H C153 H15I 107.2 . . ?
C154 C153 N010 117.5(12) . . ?
C154 C153 H15H 107.9 . . ?
C154 C153 H15I 107.9 . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
C153 C154 C155 110.6(14) . . ?
H15J C154 H15K 108.1 . . ?
C155 C154 H15J 109.5 . . ?
C155 C154 H15K 109.5 . . ?
C154 C155 H15L 108.8 . . ?
C154 C155 H15M 108.8 . . ?
H15L C155 H15M 107.7 . . ?
C156 C155 C154 113.8(18) . . ?
C156 C155 H15L 108.8 . . ?
C156 C155 H15M 108.8 . . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15N C156 H15O 109.5 . . ?
H15N C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C81 O82B Si4 132.3(15) . . ?
C85 O83B Si4 131.9(16) . . ?
C89 O84B Si4 129.9(16) . . ?
C81 C82B H82D 109.5 . . ?
C81 C82B H82E 109.5 . . ?
C81 C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C81 C83B H83D 109.5 . . ?
C81 C83B H83E 109.5 . . ?
C81 C83B H83F 109.5 . . ?
H83D C83B H83E 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C81 C84B H84D 109.5 . . ?
C81 C84B H84E 109.5 . . ?
C81 C84B H84F 109.5 . . ?
H84D C84B H84E 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si2 O42 C41 -115.9(12) . . . . ?
U1 Si2 O43 C45 -172.2(9) . . . . ?
U1 Si2 O44 C49 20.0(13) . . . . ?
U1 O2 C1 O1 172.9(9) . . . . ?
U1 O2 C1 N1 -9.7(11) . . . . ?
U1 O43 C45 C46 27.3(12) . . . . ?
U1 O43 C45 C47 147.7(8) . . . . ?
U1 O43 C45 C48 -90.2(10) . . . . ?
U1 N1 C1 O1 -173.8(11) . . . . ?
U1 N1 C1 O2 9.0(10) . . . . ?
U1 N1 C2 O3 163.6(7) . . . . ?
U1 N1 C2 O4 -14.8(17) . . . . ?
U2 O1 C1 O2 177.7(8) . . . . ?
U2 O1 C1 N1 0.6(19) . . . . ?
U2 O3 C2 O4 -176.8(8) . . . . ?
U2 O3 C2 N1 4.8(16) . . . . ?
Si1 O22 C21 C22 -52.8(18) . . . . ?
Si1 O22 C21 C23 -168.9(10) . . . . ?
Si1 O22 C21 C24 75.2(16) . . . . ?
Si1 O23 C25 C26 -80.1(15) . . . . ?
Si1 O23 C25 C27 44.7(16) . . . . ?
Si1 O23 C25 C28 164.5(10) . . . . ?
Si1 O24 C29 C30 156.1(10) . . . . ?
Si1 O24 C29 C31 36.2(16) . . . . ?
Si1 O24 C29 C32 -87.3(13) . . . . ?
Si2 O42 C41 C42 -77.3(18) . . . . ?
Si2 O42 C41 C43 172.2(11) . . . . ?
Si2 O42 C41 C44 59(2) . . . . ?
Si2 O43 C45 C46 -164.2(7) . . . . ?
Si2 O43 C45 C47 -43.9(12) . . . . ?
Si2 O43 C45 C48 78.2(10) . . . . ?
Si2 O44 C49 C50 85.0(14) . . . . ?
Si2 O44 C49 C51 -31.6(19) . . . . ?
Si2 O44 C49 C52 -157.5(10) . . . . ?
Si3 O62 C61 C62 73(2) . . . . ?
Si3 O62 C61 C63 -168.7(12) . . . . ?
Si3 O62 C61 C64 -48(2) . . . . ?
Si3 O63 C65 C66 -48.4(17) . . . . ?
Si3 O63 C65 C67 -173.1(9) . . . . ?
Si3 O63 C65 C68 78.7(16) . . . . ?
Si3 O64 C69 C70 -117.0(12) . . . . ?
Si3 O64 C69 C71 4.5(16) . . . . ?
Si3 O64 C69 C72 124.9(12) . . . . ?
Si4 O82A C81 C82A -53.5(16) . . . . ?
Si4 O82A C81 C83A 68.6(15) . . . . ?
Si4 O82A C81 C84A -174.3(12) . . . . ?
Si4 O83A C85 C86 -27(2) . . . . ?
Si4 O83A C85 C87 -151.9(13) . . . . ?
Si4 O83A C85 C88 95.9(15) . . . . ?
Si4 O84A C89 C90 -27(2) . . . . ?
Si4 O84A C89 C91 97.4(17) . . . . ?
Si4 O84A C89 C92 -144.7(14) . . . . ?
Si5 O102 C101 C102 86.5(14) . . . . ?
Si5 O102 C101 C103 -32.7(17) . . . . ?
Si5 O102 C101 C104 -155.8(11) . . . . ?
Si5 O103 C105 C106 -87.9(14) . . . . ?
Si5 O103 C105 C107 32.7(18) . . . . ?
Si5 O103 C105 C108 154.1(11) . . . . ?
Si5 O104 C109 C110 26(2) . . . . ?
Si5 O104 C109 C111 148.7(10) . . . . ?
Si5 O104 C109 C112 -103.1(14) . . . . ?
Si6 O122 C121 C122 -46.5(15) . . . . ?
Si6 O122 C121 C123 -164.9(9) . . . . ?
Si6 O122 C121 C124 75.6(13) . . . . ?
Si6 O123 C125 C126 -89.4(14) . . . . ?
Si6 O123 C125 C127 33.9(17) . . . . ?
Si6 O123 C125 C128 151.7(12) . . . . ?
Si6 O124 C129 C130 -77.8(16) . . . . ?
Si6 O124 C129 C131 39.4(17) . . . . ?
Si6 O124 C129 C132 157.7(11) . . . . ?
O21 Si1 O22 C21 72.6(12) . . . . ?
O21 Si1 O23 C25 166.7(10) . . . . ?
O21 Si1 O24 C29 36.5(11) . . . . ?
O22 Si1 O23 C25 46.5(11) . . . . ?
O22 Si1 O24 C29 161.8(10) . . . . ?
O23 Si1 O22 C21 -172.0(11) . . . . ?
O23 Si1 O24 C29 -84.4(11) . . . . ?
O24 Si1 O22 C21 -53.7(12) . . . . ?
O24 Si1 O23 C25 -67.6(11) . . . . ?
O41 Si2 O42 C41 -70.6(14) . . . . ?
O41 Si2 O43 U1 -2.1(4) . . . . ?
O41 Si2 O43 C45 -174.3(8) . . . . ?
O41 Si2 O44 C49 -23.5(13) . . . . ?
O42 Si2 O41 U1 -108.3(5) . . . . ?
O42 Si2 O43 U1 118.2(4) . . . . ?
O42 Si2 O43 C45 -54.0(9) . . . . ?
O42 Si2 O44 C49 -155.8(11) . . . . ?
O43 Si2 O41 U1 2.8(5) . . . . ?
O43 Si2 O42 C41 -176.6(12) . . . . ?
O43 Si2 O44 C49 86.7(12) . . . . ?
O44 Si2 O41 U1 123.5(4) . . . . ?
O44 Si2 O42 C41 60.3(14) . . . . ?
O44 Si2 O43 U1 -122.5(3) . . . . ?
O44 Si2 O43 C45 65.3(9) . . . . ?
O61 Si3 O62 C61 -171.3(14) . . . . ?
O61 Si3 O63 C65 -30.4(12) . . . . ?
O61 Si3 O64 C69 -80.2(11) . . . . ?
O62 Si3 O61 U1 103.8(19) . . . . ?
O62 Si3 O63 C65 89.7(11) . . . . ?
O62 Si3 O64 C69 163.1(10) . . . . ?
O63 Si3 O61 U1 -132.6(19) . . . . ?
O63 Si3 O62 C61 65.1(15) . . . . ?
O63 Si3 O64 C69 43.1(12) . . . . ?
O64 Si3 O61 U1 -13(2) . . . . ?
O64 Si3 O62 C61 -50.1(15) . . . . ?
O64 Si3 O63 C65 -154.4(11) . . . . ?
O81 Si4 O82A C81 -48.7(14) . . . . ?
O81 Si4 O83A C85 -57.9(15) . . . . ?
O81 Si4 O84A C89 -162.0(14) . . . . ?
O81 Si4 O82B C81 60(3) . . . . ?
O81 Si4 O83B C85 50(3) . . . . ?
O81 Si4 O84B C89 152(3) . . . . ?
O82A Si4 O83A C85 66.5(15) . . . . ?
O82A Si4 O84A C89 68.6(17) . . . . ?
O83A Si4 O82A C81 -171.1(12) . . . . ?
O83A Si4 O84A C89 -44.4(17) . . . . ?
O84A Si4 O82A C81 77.6(14) . . . . ?
O84A Si4 O83A C85 -173.2(14) . . . . ?
O101 Si5 O102 C101 -32.1(13) . . . . ?
O101 Si5 O103 C105 173.0(11) . . . . ?
O101 Si5 O104 C109 -78.0(12) . . . . ?
O102 Si5 O103 C105 42.3(13) . . . . ?
O102 Si5 O104 C109 49.8(12) . . . . ?
O103 Si5 O102 C101 93.8(12) . . . . ?
O103 Si5 O104 C109 169.2(11) . . . . ?
O104 Si5 O102 C101 -155.9(11) . . . . ?
O104 Si5 O103 C105 -71.9(12) . . . . ?
O121 Si6 O122 C121 75.6(10) . . . . ?
O121 Si6 O123 C125 172.9(11) . . . . ?
O121 Si6 O124 C129 45.5(12) . . . . ?
O122 Si6 O121 U2 -95.4(17) . . . . ?
O122 Si6 O123 C125 53.1(12) . . . . ?
O122 Si6 O124 C129 169.1(11) . . . . ?
O123 Si6 O121 U2 149.2(16) . . . . ?
O123 Si6 O122 C121 -168.6(10) . . . . ?
O123 Si6 O124 C129 -74.7(12) . . . . ?
O124 Si6 O121 U2 25.1(18) . . . . ?
O124 Si6 O122 C121 -47.8(11) . . . . ?
O124 Si6 O123 C125 -63.8(12) . . . . ?
C1 N1 C2 O3 3.9(15) . . . . ?
C1 N1 C2 O4 -174.6(11) . . . . ?
C2 N1 C1 U1 167.5(11) . . . . ?
C2 N1 C1 O1 -6.3(18) . . . . ?
C2 N1 C1 O2 176.5(10) . . . . ?
C86 C85 O83B Si4 -121(3) . . . . ?
C87 C85 O83B Si4 128(3) . . . . ?
C88 C85 O83B Si4 -9(4) . . . . ?
C90 C89 O84B Si4 36(4) . . . . ?
C91 C89 O84B Si4 147(3) . . . . ?
C92 C89 O84B Si4 -97(3) . . . . ?
N010 C141 C142 C143 -175.9(11) . . . . ?
N010 C145 C146 C147 -173.0(10) . . . . ?
N010 C149 C150 C151 167.0(12) . . . . ?
N010 C153 C154 C155 175.8(12) . . . . ?
C141 N010 C145 C146 -60.9(14) . . . . ?
C141 N010 C149 C150 -62.1(15) . . . . ?
C141 N010 C153 C154 168.3(12) . . . . ?
C141 C142 C143 C144 -177.9(13) . . . . ?
C145 N010 C141 C142 -169.5(11) . . . . ?
C145 N010 C149 C150 57.1(15) . . . . ?
C145 N010 C153 C154 51.1(15) . . . . ?
C145 C146 C147 C148 -58.2(16) . . . . ?
C149 N010 C141 C142 -49.1(15) . . . . ?
C149 N010 C145 C146 176.6(10) . . . . ?
C149 N010 C153 C154 -69.4(16) . . . . ?
C149 C150 C151 C152 167.7(13) . . . . ?
C153 N010 C141 C142 70.5(14) . . . . ?
C153 N010 C145 C146 56.5(13) . . . . ?
C153 N010 C149 C150 179.0(12) . . . . ?
C153 C154 C155 C156 172.2(16) . . . . ?
O82B Si4 O83B C85 172(3) . . . . ?
O82B Si4 O84B C89 32(3) . . . . ?
O83B Si4 O82B C81 -65(3) . . . . ?
O83B Si4 O84B C89 -81(3) . . . . ?
O84B Si4 O82B C81 178(3) . . . . ?
O84B Si4 O83B C85 -74(3) . . . . ?
C82B C81 O82B Si4 -86(3) . . . . ?
C83B C81 O82B Si4 35(3) . . . . ?
C84B C81 O82B Si4 155(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.255
_oxdiff_exptl_absorpt_empirical_full_min 0.636
