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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mk-207_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 2097071'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 N4 O24 Si6 U2, 2[C4H8O]'
_chemical_formula_sum            'C72 H172 N4 O24 Si6 U2'
_chemical_formula_weight         2122.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H162 N4 O24 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.2581(2)
_cell_length_b                   14.80263(18)
_cell_length_c                   15.5045(3)
_cell_angle_alpha                106.7988(13)
_cell_angle_beta                 114.1561(17)
_cell_angle_gamma                91.4673(12)
_cell_volume                     2819.32(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    36457
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.6060
_cell_measurement_theta_min      3.7170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.094
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -2 0.0535
0 -1 1 0.0578
-1 -1 1 0.0686
1 0 0 0.0723
-1 0 0 0.0766
0 1 0 0.0563
0 -1 0 0.0507
0 1 1 0.0507
1 -2 -2 0.0628
2 -1 2 0.0613
0 0 1 0.0517
-2 1 1 0.0672
-2 1 0 0.0547
1 1 -2 0.0530
2 1 -2 0.0563
1 1 0 0.0655
-1 -1 2 0.0608

_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.107
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
0.9103 2.0061 -2.0317 0.1991 0.1485 -0.0751
0.0583 -0.9941 0.9783 -0.0780 -0.0541 0.0899
-0.9685 -1.0121 1.0534 -0.1211 -0.0944 -0.0147
1.0268 0.0180 -0.0752 0.0430 0.0403 0.1046
-1.0268 -0.0180 0.0752 -0.0430 -0.0403 -0.1046
0.0064 1.0027 -0.0123 0.0023 0.1080 -0.0217
-0.0064 -1.0027 0.0123 -0.0023 -0.1080 0.0217
0.0710 1.0113 0.9536 -0.0735 0.1619 0.0464
0.8847 -2.0047 -1.9825 0.1901 -0.2835 0.0118
2.1765 -0.9494 1.7939 -0.0678 0.0804 0.3671
0.0647 0.0086 0.9660 -0.0758 0.0539 0.0681
-1.9826 0.9753 1.1040 -0.1596 0.0813 -0.1628
-2.0472 0.9667 0.1380 -0.0838 0.0274 -0.2309
0.9039 1.0034 -2.0194 0.1969 0.0405 -0.0534
1.9307 1.0214 -2.0946 0.2399 0.0808 0.0512
1.0332 1.0207 -0.0875 0.0453 0.1483 0.0828
-0.9039 -1.0034 2.0194 -0.1969 -0.0405 0.0534

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.719
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   4.00   1.00    1.00    --  -40.91 112.00 135.00   82
  2  ω     18.00  84.00   1.00    1.00    --   40.91-112.00  42.00   66
  3  ω    108.00 142.00   1.00    4.00    --  105.15 112.00 135.00   34
  4  ω     46.00 105.00   1.00    4.00    --  105.15-112.00  42.00   59
  5  ω      1.00  29.00   1.00    1.00    --   38.00  90.00 -89.10   28
  6  ω   -115.00 -16.00   1.00    1.00    --  -40.91 -38.00 150.00   99
  7  ω   -114.00 -16.00   1.00    1.00    --  -40.91 -38.00 -60.00   98
  8  ω   -112.00 -13.00   1.00    1.00    --  -40.91 -57.00  60.00   99
  9  ω      9.00  34.00   1.00    1.00    --   40.91  75.00 104.57   25
 10  ω      6.00  82.00   1.00    1.00    --   40.91 -99.00 -30.00   76
 11  ω     16.00  41.00   1.00    1.00    --   50.00  81.00 -38.42   25
 12  ω     16.00  42.00   1.00    1.00    --   50.00  81.00-154.98   26
 13  ω     16.00  41.00   1.00    1.00    --   50.00  82.00  73.24   25
 14  ω     16.00  41.00   1.00    1.00    --   50.00  82.00-117.79   25
 15  ω     16.00  41.00   1.00    1.00    --   50.00  82.00  10.24   25
 16  ω     16.00  41.00   1.00    1.00    --   50.00  82.00 -79.87   25
 17  ω     16.00  41.00   1.00    1.00    --   50.00  82.00 126.29   25
 18  ω     31.00  57.00   1.00    1.00    --   62.00  69.00   6.81   26
 19  ω     78.00 105.00   1.00    1.00    --   62.00  69.00   6.81   27
 20  ω     36.00  61.00   1.00    1.00    --   66.00  71.00 162.34   25
 21  ω    102.00 131.00   1.00    1.00    --   66.00  71.00 162.34   29
 22  ω     37.00  64.00   1.00    1.00    --   66.00  70.00 -96.71   27
 23  ω    111.00 142.00   1.00    1.00    --   70.00  71.00  56.95   31
 24  ω     99.00 126.00   1.00    1.00    --   70.00  71.00 -76.46   27
 25  ω     40.00  67.00   1.00    1.00    --   70.00  71.00  56.95   27
 26  ω     39.00  65.00   1.00    1.00    --   70.00  69.00 131.48   26
 27  ω     40.00  65.00   1.00    1.00    --   70.00  71.00 -76.46   25
 28  ω     85.00 143.00   1.00    1.00    --   70.00  69.00-131.95   58
 29  ω     40.00  65.00   1.00    1.00    --   70.00  69.00-131.95   25
 30  ω     43.00  71.00   1.00    4.00    --   74.00  71.00  83.95   28
 31  ω     44.00  70.00   1.00    4.00    --   74.00  66.00  -2.65   26
 32  ω     43.00  70.00   1.00    4.00    --   74.00  69.00-176.41   27
 33  ω     47.00  73.00   1.00    4.00    --   78.00  69.00 -48.13   26
 34  ω     47.00  73.00   1.00    4.00    --   78.00  69.00  20.87   26
 35  ω     53.00  80.00   1.00    4.00    --   82.00  59.00-103.64   27
 36  ω     52.00  77.00   1.00    4.00    --   82.00  70.00 -82.57   25
 37  ω    125.00 152.00   1.00    4.00    --   82.00  68.00  55.06   27
 38  ω     53.00  83.00   1.00    4.00    --   82.00  68.00  55.06   30
 39  ω     56.00  99.00   1.00    4.00    --   86.00  68.00 176.08   43
 40  ω     56.00 104.00   1.00    4.00    --   86.00  66.00  16.84   48
 41  ω    109.00 159.00   1.00    4.00    --   86.00  66.00  16.84   50
 42  ω     56.00 100.00   1.00    4.00    --   86.00  65.00 137.89   44
 43  ω     64.00 133.00   1.00    4.00    --   94.00  66.00 140.43   69
 44  ω     77.00 126.00   1.00    4.00    --  105.15  61.00 -90.00   49
 45  ω     79.00 118.00   1.00    4.00    --  105.15  45.00  90.00   39
 46  ω     76.00 174.00   1.00    4.00    --  105.15  61.00 -60.00   98
 47  ω     96.00 137.00   1.00    4.00    --  105.15 -77.00 -30.00   41
 48  ω     75.00 106.00   1.00    4.00    --  105.15  66.00  45.76   31
 49  ω     36.00  68.00   1.00    4.00    --  105.15 -77.00 -30.00   32
 50  ω     78.00 176.00   1.00    4.00    --  105.15  61.00-180.00   98
 51  ω     63.00 106.00   1.00    4.00    --  105.15-111.00 -30.00   43
 52  ω     79.00 106.00   1.00    4.00    --  105.15  61.00 150.00   27
 53  ω     82.00 109.00   1.00    4.00    --  105.15-111.00  90.00   27
 54  ω     32.00  59.00   1.00    4.00    --  105.15-111.00  90.00   27
 55  ω    104.00 162.00   1.00    4.00    --  105.15 111.00-120.00   58
 56  ω    110.00 147.00   1.00    4.00    --  105.15  61.00-120.00   37
 57  ω     77.00 107.00   1.00    4.00    --  105.15  61.00-120.00   30
 58  ω     30.00 109.00   1.00    4.00    --  105.15-111.00-150.00   79
 59  ω    121.00 169.00   1.00    4.00    --  105.15  61.00  30.00   48
 60  ω     76.00 103.00   1.00    4.00    --  105.15  61.00  30.00   27
 61  ω    140.00 172.00   1.00    4.00    --  105.15  66.00  45.76   32
 62  ω    116.00 143.00   1.00    4.00    --  105.15  61.00 -30.00   27
 63  ω     34.00 132.00   1.00    4.00    --  105.15 -61.00-180.00   98
 64  ω     80.00 174.00   1.00    4.00    --  105.15  61.00   0.00   94
 65  ω     77.00 167.00   1.00    4.00    --  105.15  61.00 120.00   90
 66  ω     76.00 106.00   1.00    4.00    --  105.15  61.00 -30.00   30
 67  ω     76.00 177.00   1.00    4.00    --  105.15  61.00-150.00  101
 68  ω     76.00 175.00   1.00    4.00    --  105.15  61.00  90.00   99
 69  ω    131.00 156.00   1.00    4.00    --  105.15  61.00 -90.00   25
 70  ω     88.00 143.00   1.00    4.00    --  105.15 178.00-120.00   55
;
_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      0.0359821000
_diffrn_orient_matrix_UB_12      0.0010234000
_diffrn_orient_matrix_UB_13      -0.0808853000
_diffrn_orient_matrix_UB_21      0.0411746000
_diffrn_orient_matrix_UB_22      0.1080786000
_diffrn_orient_matrix_UB_23      0.0520634000
_diffrn_orient_matrix_UB_31      0.1068820000
_diffrn_orient_matrix_UB_32      -0.0215877000
_diffrn_orient_matrix_UB_33      0.0635509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12030
_reflns_number_total             12820
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         12820
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.040
_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)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5851(9)
 0.4149(9)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-H1B \\sim N1-H1A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
5.a Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.59908(2) 0.59000(2) 0.63066(2) 0.02204(4) Uani 1 1 d . . . . .
Si1 Si 0.47800(7) 0.76096(6) 0.75708(6) 0.02820(17) Uani 1 1 d . . . . .
Si2 Si 0.82972(7) 0.75875(6) 0.69410(6) 0.02762(17) Uani 1 1 d . . . . .
Si3 Si 0.65616(7) 0.42351(5) 0.77714(6) 0.02709(17) Uani 1 1 d . . . . .
O1 O 0.55426(19) 0.69040(15) 0.73302(17) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.37308(19) 0.70742(17) 0.74941(18) 0.0342(5) Uani 1 1 d . . . . .
O3 O 0.4370(2) 0.80939(16) 0.66813(18) 0.0334(5) Uani 1 1 d . . . . .
O4 O 0.5346(2) 0.84068(16) 0.86798(18) 0.0355(5) Uani 1 1 d . . . . .
O21 O 0.75029(17) 0.66660(15) 0.67061(17) 0.0288(5) Uani 1 1 d . . . . .
O22 O 0.75511(19) 0.83432(15) 0.65421(17) 0.0325(5) Uani 1 1 d . . . . .
O23 O 0.90375(19) 0.81188(16) 0.81250(18) 0.0339(5) Uani 1 1 d . . . . .
O24 O 0.90756(19) 0.73356(17) 0.64039(19) 0.0356(5) Uani 1 1 d . . . . .
O41 O 0.63674(19) 0.47999(17) 0.69868(18) 0.0340(5) Uani 1 1 d . . . . .
O42 O 0.6461(2) 0.48360(17) 0.87785(18) 0.0363(5) Uani 1 1 d . . . . .
O43 O 0.77135(19) 0.39389(16) 0.81614(18) 0.0349(5) Uani 1 1 d . . . . .
O44 O 0.5630(2) 0.33108(15) 0.71761(17) 0.0328(5) Uani 1 1 d . . . . .
N1 N 0.4146(2) 0.51570(19) 0.5297(2) 0.0308(6) Uani 1 1 d D . . . .
H1A H 0.395(4) 0.482(3) 0.561(3) 0.049(13) Uiso 1 1 d D . . . .
H1B H 0.368(4) 0.557(4) 0.524(4) 0.075(18) Uiso 1 1 d D . . . .
N2 N 0.5352(2) 0.70693(19) 0.5288(2) 0.0308(6) Uani 1 1 d . . . . .
H2A H 0.502032 0.672907 0.462380 0.037 Uiso 1 1 calc R U . . .
H2B H 0.590883 0.748207 0.540714 0.037 Uiso 1 1 calc R U . . .
H2C H 0.490387 0.740480 0.547899 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3497(3) 0.6540(3) 0.8046(3) 0.0377(8) Uani 1 1 d . U . . .
C2 C 0.3969(4) 0.5631(3) 0.7930(3) 0.0494(10) Uani 1 1 d . U . . .
H2D H 0.367275 0.524325 0.722054 0.074 Uiso 1 1 calc R U . . .
H2E H 0.381336 0.526682 0.830555 0.074 Uiso 1 1 calc R U . . .
H2F H 0.472588 0.579625 0.818921 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2306(3) 0.6286(4) 0.7546(4) 0.0550(11) Uani 1 1 d . U . . .
H3A H 0.200276 0.687488 0.760607 0.082 Uiso 1 1 calc R U . . .
H3B H 0.208832 0.590529 0.787464 0.082 Uiso 1 1 calc R U . . .
H3C H 0.206396 0.591534 0.683635 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3894(4) 0.7146(3) 0.9136(3) 0.0505(10) Uani 1 1 d . U . . .
H4A H 0.465080 0.733719 0.942863 0.076 Uiso 1 1 calc R U . . .
H4B H 0.372587 0.677372 0.949910 0.076 Uiso 1 1 calc R U . . .
H4C H 0.356101 0.771744 0.918467 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3468(4) 0.8528(3) 0.6318(3) 0.0506(10) Uani 1 1 d . U . . .
C6 C 0.2544(4) 0.7732(5) 0.5618(4) 0.0707(14) Uani 1 1 d . U . . .
H6A H 0.193056 0.801072 0.530042 0.106 Uiso 1 1 calc R U . . .
H6B H 0.239976 0.737058 0.600192 0.106 Uiso 1 1 calc R U . . .
H6C H 0.270484 0.730294 0.510266 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3687(4) 0.9109(3) 0.5741(4) 0.0565(11) Uani 1 1 d . U . . .
H7A H 0.309424 0.943183 0.547850 0.085 Uiso 1 1 calc R U . . .
H7B H 0.379204 0.868323 0.518463 0.085 Uiso 1 1 calc R U . . .
H7C H 0.431571 0.958688 0.618756 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3274(6) 0.9151(5) 0.7183(4) 0.0861(19) Uani 1 1 d . U . . .
H8A H 0.388627 0.964441 0.764173 0.129 Uiso 1 1 calc R U . . .
H8B H 0.314394 0.875311 0.754179 0.129 Uiso 1 1 calc R U . . .
H8C H 0.266542 0.945729 0.691978 0.129 Uiso 1 1 calc R U . . .
C9 C 0.6304(3) 0.9074(3) 0.9222(3) 0.0402(8) Uani 1 1 d . U . . .
C10 C 0.6098(5) 0.9961(4) 0.8906(6) 0.0853(19) Uani 1 1 d . U . . .
H10A H 0.597613 0.980526 0.820560 0.128 Uiso 1 1 calc R U . . .
H10B H 0.670390 1.046958 0.933058 0.128 Uiso 1 1 calc R U . . .
H10C H 0.548303 1.017893 0.897812 0.128 Uiso 1 1 calc R U . . .
C11 C 0.6526(6) 0.9346(6) 1.0287(4) 0.102(2) Uani 1 1 d . U . . .
H11A H 0.594428 0.962290 1.038260 0.153 Uiso 1 1 calc R U . . .
H11B H 0.716601 0.981831 1.068912 0.153 Uiso 1 1 calc R U . . .
H11C H 0.661463 0.877775 1.049744 0.153 Uiso 1 1 calc R U . . .
C12 C 0.7156(4) 0.8673(4) 0.9000(5) 0.0800(18) Uani 1 1 d . U . . .
H12A H 0.728116 0.809931 0.919689 0.120 Uiso 1 1 calc R U . . .
H12B H 0.779330 0.915090 0.937483 0.120 Uiso 1 1 calc R U . . .
H12C H 0.695599 0.850564 0.828130 0.120 Uiso 1 1 calc R U . . .
C21 C 0.7763(3) 0.9324(2) 0.6598(3) 0.0401(8) Uani 1 1 d . U . . .
C22 C 0.6709(4) 0.9653(3) 0.6264(3) 0.0496(10) Uani 1 1 d . U . . .
H22A H 0.640157 0.960888 0.671457 0.074 Uiso 1 1 calc R U . . .
H22B H 0.624760 0.924571 0.558039 0.074 Uiso 1 1 calc R U . . .
H22C H 0.679954 1.031833 0.628245 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8487(4) 0.9943(3) 0.7663(3) 0.0598(13) Uani 1 1 d . U . . .
H23A H 0.917825 0.975344 0.785322 0.090 Uiso 1 1 calc R U . . .
H23B H 0.820572 0.985840 0.811992 0.090 Uiso 1 1 calc R U . . .
H23C H 0.854469 1.061623 0.770185 0.090 Uiso 1 1 calc R U . . .
C24 C 0.8233(4) 0.9349(3) 0.5887(4) 0.0534(10) Uani 1 1 d . U . . .
H24A H 0.836953 1.001099 0.591262 0.080 Uiso 1 1 calc R U . . .
H24B H 0.774474 0.896000 0.520390 0.080 Uiso 1 1 calc R U . . .
H24C H 0.888733 0.909280 0.608263 0.080 Uiso 1 1 calc R U . . .
C25 C 1.0017(3) 0.7955(3) 0.8800(3) 0.0410(8) Uani 1 1 d . U . . .
C26 C 1.0082(4) 0.8411(3) 0.9837(3) 0.0599(13) Uani 1 1 d . U . . .
H26A H 0.949316 0.810785 0.988360 0.090 Uiso 1 1 calc R U . . .
H26B H 1.005675 0.909606 0.996012 0.090 Uiso 1 1 calc R U . . .
H26C H 1.073662 0.832525 1.033679 0.090 Uiso 1 1 calc R U . . .
C27 C 1.0880(3) 0.8456(4) 0.8683(4) 0.0630(13) Uani 1 1 d . U . . .
H27A H 1.083150 0.913767 0.881399 0.094 Uiso 1 1 calc R U . . .
H27B H 1.080724 0.817061 0.799983 0.094 Uiso 1 1 calc R U . . .
H27C H 1.155885 0.838315 0.916003 0.094 Uiso 1 1 calc R U . . .
C28 C 1.0059(4) 0.6899(3) 0.8586(3) 0.0491(10) Uani 1 1 d . U . . .
H28A H 1.004624 0.662508 0.792447 0.074 Uiso 1 1 calc R U . . .
H28B H 0.945591 0.657917 0.859800 0.074 Uiso 1 1 calc R U . . .
H28C H 1.070170 0.680582 0.909596 0.074 Uiso 1 1 calc R U . . .
C29 C 0.8942(3) 0.6633(3) 0.5483(3) 0.0402(8) Uani 1 1 d . U . . .
C30 C 0.9861(4) 0.6920(4) 0.5302(4) 0.0542(10) Uani 1 1 d . U . . .
H30A H 0.983570 0.755699 0.523163 0.081 Uiso 1 1 calc R U . . .
H30B H 0.982515 0.645598 0.468814 0.081 Uiso 1 1 calc R U . . .
H30C H 1.051328 0.693161 0.586935 0.081 Uiso 1 1 calc R U . . .
C31 C 0.8970(4) 0.5646(3) 0.5600(3) 0.0497(10) Uani 1 1 d . U . . .
H31A H 0.962600 0.565370 0.616184 0.075 Uiso 1 1 calc R U . . .
H31B H 0.891913 0.517349 0.498440 0.075 Uiso 1 1 calc R U . . .
H31C H 0.838311 0.547555 0.572973 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7916(3) 0.6650(3) 0.4632(3) 0.0450(9) Uani 1 1 d . U . . .
H32A H 0.733807 0.651910 0.478959 0.067 Uiso 1 1 calc R U . . .
H32B H 0.782634 0.616123 0.401066 0.067 Uiso 1 1 calc R U . . .
H32C H 0.792458 0.728190 0.454987 0.067 Uiso 1 1 calc R U . . .
C41 C 0.7219(3) 0.5517(3) 0.9704(3) 0.0432(9) Uani 1 1 d . U . . .
C42 C 0.6592(4) 0.6106(5) 1.0175(4) 0.090(2) Uani 1 1 d . U . . .
H42A H 0.615607 0.643153 0.972445 0.134 Uiso 1 1 calc R U . . .
H42B H 0.706748 0.658284 1.081364 0.134 Uiso 1 1 calc R U . . .
H42C H 0.614791 0.568485 1.029067 0.134 Uiso 1 1 calc R U . . .
C43 C 0.7901(4) 0.6149(3) 0.9501(3) 0.0503(10) Uani 1 1 d . U . . .
H43A H 0.832227 0.576186 0.922397 0.075 Uiso 1 1 calc R U . . .
H43B H 0.836084 0.664997 1.012705 0.075 Uiso 1 1 calc R U . . .
H43C H 0.746065 0.644465 0.902006 0.075 Uiso 1 1 calc R U . . .
C44 C 0.7878(4) 0.4975(4) 1.0376(3) 0.0613(12) Uani 1 1 d . U . . .
H44A H 0.742491 0.457717 1.050619 0.092 Uiso 1 1 calc R U . . .
H44B H 0.838819 0.543272 1.101083 0.092 Uiso 1 1 calc R U . . .
H44C H 0.824356 0.456658 1.004243 0.092 Uiso 1 1 calc R U . . .
C45 C 0.8372(3) 0.3540(3) 0.7710(3) 0.0443(9) Uani 1 1 d . U . . .
C46 C 0.8570(5) 0.4160(4) 0.7158(5) 0.0774(16) Uani 1 1 d . U . . .
H46A H 0.899205 0.386229 0.682417 0.116 Uiso 1 1 calc R U . . .
H46B H 0.894242 0.479371 0.763456 0.116 Uiso 1 1 calc R U . . .
H46C H 0.790328 0.422607 0.665677 0.116 Uiso 1 1 calc R U . . .
C47 C 0.9358(5) 0.3500(6) 0.8567(5) 0.107(3) Uani 1 1 d . U . . .
H47A H 0.919819 0.308143 0.889362 0.160 Uiso 1 1 calc R U . . .
H47B H 0.965836 0.414490 0.905178 0.160 Uiso 1 1 calc R U . . .
H47C H 0.985812 0.324768 0.831412 0.160 Uiso 1 1 calc R U . . .
C48 C 0.7861(5) 0.2539(3) 0.6995(4) 0.0660(13) Uani 1 1 d . U . . .
H48A H 0.721442 0.256926 0.644459 0.099 Uiso 1 1 calc R U . . .
H48B H 0.770352 0.215379 0.735152 0.099 Uiso 1 1 calc R U . . .
H48C H 0.833532 0.224697 0.672507 0.099 Uiso 1 1 calc R U . . .
C49 C 0.5236(3) 0.2670(2) 0.7546(3) 0.0388(8) Uani 1 1 d . U . . .
C50 C 0.6128(4) 0.2365(3) 0.8306(3) 0.0496(10) Uani 1 1 d . U . . .
H50A H 0.656136 0.293159 0.887341 0.074 Uiso 1 1 calc R U . . .
H50B H 0.655203 0.203794 0.799062 0.074 Uiso 1 1 calc R U . . .
H50C H 0.584364 0.193047 0.854389 0.074 Uiso 1 1 calc R U . . .
C51 C 0.4592(4) 0.1808(3) 0.6626(3) 0.0554(11) Uani 1 1 d . U . . .
H51A H 0.430228 0.133971 0.682567 0.083 Uiso 1 1 calc R U . . .
H51B H 0.503600 0.151560 0.631778 0.083 Uiso 1 1 calc R U . . .
H51C H 0.402184 0.201502 0.614410 0.083 Uiso 1 1 calc R U . . .
C52 C 0.4549(4) 0.3161(3) 0.8010(4) 0.0505(10) Uani 1 1 d . U . . .
H52A H 0.398738 0.336195 0.751517 0.076 Uiso 1 1 calc R U . . .
H52B H 0.496872 0.372227 0.859071 0.076 Uiso 1 1 calc R U . . .
H52C H 0.424818 0.271351 0.822402 0.076 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 U1 3.9375(2) 2_666 ?
U1 O1 2.156(2) . ?
U1 O21 2.166(2) . ?
U1 O41 2.151(2) . ?
U1 N1 2.463(3) . ?
U1 N1 2.451(3) 2_666 ?
U1 N2 2.608(3) . ?
Si1 O1 1.606(2) . ?
Si1 O2 1.618(3) . ?
Si1 O3 1.640(3) . ?
Si1 O4 1.626(2) . ?
Si2 O21 1.604(2) . ?
Si2 O22 1.639(2) . ?
Si2 O23 1.625(2) . ?
Si2 O24 1.632(3) . ?
Si3 O41 1.606(2) . ?
Si3 O42 1.624(2) . ?
Si3 O43 1.623(3) . ?
Si3 O44 1.632(2) . ?
O2 C1 1.442(4) . ?
O3 C5 1.429(5) . ?
O4 C9 1.435(4) . ?
O22 C21 1.446(4) . ?
O23 C25 1.439(5) . ?
O24 C29 1.438(4) . ?
O42 C41 1.443(4) . ?
O43 C45 1.432(5) . ?
O44 C49 1.446(4) . ?
N1 H1A 0.90(4) . ?
N1 H1B 0.91(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 C2 1.516(6) . ?
C1 C3 1.533(6) . ?
C1 C4 1.515(5) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 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 1.521(7) . ?
C5 C7 1.514(6) . ?
C5 C8 1.527(6) . ?
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(7) . ?
C9 C11 1.474(7) . ?
C9 C12 1.486(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.520(6) . ?
C21 C23 1.521(5) . ?
C21 C24 1.515(6) . ?
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 1.515(6) . ?
C25 C27 1.521(6) . ?
C25 C28 1.510(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 C30 1.522(5) . ?
C29 C31 1.523(6) . ?
C29 C32 1.523(6) . ?
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 1.516(6) . ?
C41 C43 1.514(6) . ?
C41 C44 1.528(7) . ?
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 1.514(7) . ?
C45 C47 1.505(7) . ?
C45 C48 1.513(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.523(6) . ?
C49 C51 1.524(5) . ?
C49 C52 1.522(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U1 124.28(6) . 2_666 ?
O1 U1 O21 99.83(9) . . ?
O1 U1 N1 158.05(10) . 2_666 ?
O1 U1 N1 88.70(9) . . ?
O1 U1 N2 82.08(9) . . ?
O21 U1 U1 128.39(6) . 2_666 ?
O21 U1 N1 93.28(9) . 2_666 ?
O21 U1 N1 159.37(10) . . ?
O21 U1 N2 82.03(9) . . ?
O41 U1 U1 93.50(6) . 2_666 ?
O41 U1 O1 101.39(9) . . ?
O41 U1 O21 103.42(9) . . ?
O41 U1 N1 92.49(10) . 2_666 ?
O41 U1 N1 93.12(10) . . ?
O41 U1 N2 172.79(9) . . ?
N1 U1 U1 36.65(6) . 2_666 ?
N1 U1 U1 36.85(7) 2_666 2_666 ?
N1 U1 N1 73.51(11) 2_666 . ?
N1 U1 N2 82.40(9) 2_666 . ?
N1 U1 N2 80.58(9) . . ?
N2 U1 U1 79.36(6) . 2_666 ?
O1 Si1 O2 114.30(13) . . ?
O1 Si1 O3 105.85(12) . . ?
O1 Si1 O4 112.62(13) . . ?
O2 Si1 O3 104.82(14) . . ?
O2 Si1 O4 106.75(13) . . ?
O4 Si1 O3 112.34(13) . . ?
O21 Si2 O22 104.80(12) . . ?
O21 Si2 O23 114.06(13) . . ?
O21 Si2 O24 112.58(12) . . ?
O23 Si2 O22 106.89(12) . . ?
O23 Si2 O24 106.43(13) . . ?
O24 Si2 O22 112.04(14) . . ?
O41 Si3 O42 114.12(14) . . ?
O41 Si3 O43 112.78(14) . . ?
O41 Si3 O44 104.56(13) . . ?
O42 Si3 O44 107.40(13) . . ?
O43 Si3 O42 105.23(13) . . ?
O43 Si3 O44 112.82(13) . . ?
Si1 O1 U1 152.18(15) . . ?
C1 O2 Si1 135.4(2) . . ?
C5 O3 Si1 130.9(2) . . ?
C9 O4 Si1 134.5(2) . . ?
Si2 O21 U1 154.41(14) . . ?
C21 O22 Si2 133.3(2) . . ?
C25 O23 Si2 132.3(2) . . ?
C29 O24 Si2 132.1(2) . . ?
Si3 O41 U1 160.51(16) . . ?
C41 O42 Si3 130.7(2) . . ?
C45 O43 Si3 135.8(2) . . ?
C49 O44 Si3 130.6(2) . . ?
U1 N1 U1 106.50(11) 2_666 . ?
U1 N1 H1A 111(3) 2_666 . ?
U1 N1 H1A 110(3) . . ?
U1 N1 H1B 114(4) 2_666 . ?
U1 N1 H1B 116(4) . . ?
H1A N1 H1B 100(5) . . ?
U1 N2 H2A 109.5 . . ?
U1 N2 H2B 109.5 . . ?
U1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O2 C1 C2 109.2(3) . . ?
O2 C1 C3 104.9(3) . . ?
O2 C1 C4 110.5(3) . . ?
C2 C1 C3 109.7(4) . . ?
C4 C1 C2 111.6(4) . . ?
C4 C1 C3 110.8(4) . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 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 107.9(4) . . ?
O3 C5 C7 105.7(4) . . ?
O3 C5 C8 110.7(4) . . ?
C6 C5 C8 110.3(5) . . ?
C7 C5 C6 110.2(4) . . ?
C7 C5 C8 111.8(4) . . ?
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 107.1(4) . . ?
O4 C9 C11 106.3(4) . . ?
O4 C9 C12 111.8(3) . . ?
C11 C9 C10 107.8(5) . . ?
C11 C9 C12 113.8(5) . . ?
C12 C9 C10 109.7(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 105.4(3) . . ?
O22 C21 C23 110.9(3) . . ?
O22 C21 C24 108.9(3) . . ?
C22 C21 C23 110.2(4) . . ?
C24 C21 C22 110.3(4) . . ?
C24 C21 C23 111.0(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 105.3(3) . . ?
O23 C25 C27 107.8(3) . . ?
O23 C25 C28 111.2(3) . . ?
C26 C25 C27 110.6(4) . . ?
C28 C25 C26 110.9(4) . . ?
C28 C25 C27 110.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 105.4(3) . . ?
O24 C29 C31 109.6(3) . . ?
O24 C29 C32 110.1(3) . . ?
C30 C29 C31 110.3(4) . . ?
C30 C29 C32 110.6(4) . . ?
C31 C29 C32 110.7(3) . . ?
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 105.5(3) . . ?
O42 C41 C43 110.5(3) . . ?
O42 C41 C44 108.9(3) . . ?
C42 C41 C44 110.5(4) . . ?
C43 C41 C42 110.6(4) . . ?
C43 C41 C44 110.7(4) . . ?
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 110.4(3) . . ?
O43 C45 C47 104.9(4) . . ?
O43 C45 C48 109.4(4) . . ?
C47 C45 C46 112.1(5) . . ?
C47 C45 C48 109.8(5) . . ?
C48 C45 C46 110.1(4) . . ?
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 110.9(3) . . ?
O44 C49 C51 105.2(3) . . ?
O44 C49 C52 109.5(3) . . ?
C50 C49 C51 110.4(3) . . ?
C52 C49 C50 110.6(4) . . ?
C52 C49 C51 110.3(4) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O2 C1 C2 -64.6(4) . . . . ?
Si1 O2 C1 C3 177.9(3) . . . . ?
Si1 O2 C1 C4 58.5(5) . . . . ?
Si1 O3 C5 C6 -79.6(4) . . . . ?
Si1 O3 C5 C7 162.5(3) . . . . ?
Si1 O3 C5 C8 41.2(6) . . . . ?
Si1 O4 C9 C10 84.1(5) . . . . ?
Si1 O4 C9 C11 -160.8(4) . . . . ?
Si1 O4 C9 C12 -36.0(6) . . . . ?
Si2 O22 C21 C22 -168.9(3) . . . . ?
Si2 O22 C21 C23 -49.6(5) . . . . ?
Si2 O22 C21 C24 72.8(4) . . . . ?
Si2 O23 C25 C26 -158.5(3) . . . . ?
Si2 O23 C25 C27 83.3(4) . . . . ?
Si2 O23 C25 C28 -38.3(5) . . . . ?
Si2 O24 C29 C30 167.4(3) . . . . ?
Si2 O24 C29 C31 -73.9(4) . . . . ?
Si2 O24 C29 C32 48.0(5) . . . . ?
Si3 O42 C41 C42 158.4(4) . . . . ?
Si3 O42 C41 C43 38.8(5) . . . . ?
Si3 O42 C41 C44 -83.0(4) . . . . ?
Si3 O43 C45 C46 57.2(5) . . . . ?
Si3 O43 C45 C47 178.1(4) . . . . ?
Si3 O43 C45 C48 -64.1(5) . . . . ?
Si3 O44 C49 C50 -45.3(4) . . . . ?
Si3 O44 C49 C51 -164.7(3) . . . . ?
Si3 O44 C49 C52 76.9(4) . . . . ?
O1 Si1 O2 C1 67.0(3) . . . . ?
O1 Si1 O3 C5 158.0(3) . . . . ?
O1 Si1 O4 C9 50.5(4) . . . . ?
O2 Si1 O1 U1 79.1(3) . . . . ?
O2 Si1 O3 C5 36.8(4) . . . . ?
O2 Si1 O4 C9 176.7(3) . . . . ?
O3 Si1 O1 U1 -35.8(3) . . . . ?
O3 Si1 O2 C1 -177.6(3) . . . . ?
O3 Si1 O4 C9 -68.9(4) . . . . ?
O4 Si1 O1 U1 -158.9(3) . . . . ?
O4 Si1 O2 C1 -58.2(3) . . . . ?
O4 Si1 O3 C5 -78.7(4) . . . . ?
O21 Si2 O22 C21 174.2(3) . . . . ?
O21 Si2 O23 C25 85.5(3) . . . . ?
O21 Si2 O24 C29 31.3(4) . . . . ?
O22 Si2 O21 U1 -13.8(4) . . . . ?
O22 Si2 O23 C25 -159.2(3) . . . . ?
O22 Si2 O24 C29 -86.5(3) . . . . ?
O23 Si2 O21 U1 102.8(3) . . . . ?
O23 Si2 O22 C21 52.8(3) . . . . ?
O23 Si2 O24 C29 157.0(3) . . . . ?
O24 Si2 O21 U1 -135.8(3) . . . . ?
O24 Si2 O22 C21 -63.4(3) . . . . ?
O24 Si2 O23 C25 -39.3(3) . . . . ?
O41 Si3 O42 C41 -86.1(3) . . . . ?
O41 Si3 O43 C45 -44.0(4) . . . . ?
O41 Si3 O44 C49 -163.3(3) . . . . ?
O42 Si3 O41 U1 -4.6(5) . . . . ?
O42 Si3 O43 C45 -169.0(3) . . . . ?
O42 Si3 O44 C49 -41.7(3) . . . . ?
O43 Si3 O41 U1 -124.7(4) . . . . ?
O43 Si3 O42 C41 38.1(4) . . . . ?
O43 Si3 O44 C49 73.8(3) . . . . ?
O44 Si3 O41 U1 112.4(5) . . . . ?
O44 Si3 O42 C41 158.5(3) . . . . ?
O44 Si3 O43 C45 74.2(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 372 79 '2 thf'

_platon_squeeze_void_probe_radius 1.20
_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 3.755
_oxdiff_exptl_absorpt_empirical_full_min 0.490
_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 0.5851(9) 47938 7016 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4149(9) 0 7016 nmt 1.0268 0.0064 0.0647 0.0184 1.0029 0.0085 -0.0752
-0.0123 0.9662

_twin_special_details            
;
Component 2 rotated by 3.5714° 
around [-0.15 0.99 -0.04] (reciprocal) or [-0.01 0.97 0.23] (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_mk-303
_database_code_depnum_ccdc_archive 'CCDC 2097366'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H179 N O26 Si6 U2'
_chemical_formula_sum            'C80 H179 N O26 Si6 U2'
_chemical_formula_weight         2215.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H179 N1 O26 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.5184(4)
_cell_length_b                   14.0899(4)
_cell_length_c                   61.6564(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.9900(19)
_cell_angle_gamma                90
_cell_volume                     22165.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11869
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.2510
_cell_measurement_theta_min      3.3920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.283
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0547
0 0 -1 0.0499
2 1 2 0.0361
-1 0 1 0.0342
1 0 -1 0.0415
-2 1 1 0.0295
-2 -2 1 0.0383
-2 0 1 0.0251
2 -1 -1 0.0377
-2 2 1 0.0306
7 -7 -17 0.0275
-10 -7 -6 0.0232
-11 6 17 0.0236
10 -7 13 0.0420
-7 7 -15 0.0350

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.059
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 0.0000 0.9999 -0.0220 0.0110 0.0041
-0.0000 -0.0000 -0.9999 0.0220 -0.0110 -0.0041
2.0000 1.0000 1.9998 -0.1030 -0.0383 -0.1310
-1.0000 -0.0000 1.0001 -0.0183 -0.0056 0.0620
1.0000 0.0000 -1.0001 0.0183 0.0056 -0.0620
-2.0001 1.0000 1.0003 -0.0661 -0.1159 0.0964
-1.9999 -2.0000 0.9998 0.0883 0.1651 0.1668
-2.0000 -0.0000 1.0002 -0.0146 -0.0222 0.1199
2.0001 -1.0000 -1.0003 0.0661 0.1159 -0.0964
-2.0001 2.0000 1.0005 -0.1176 -0.2096 0.0729
7.0002 -7.0000 -17.0009 0.7091 0.5846 -0.3108
-10.0000 -7.0001 -5.9997 0.5296 0.4231 0.7183
-11.0002 6.0000 17.0012 -0.6428 -0.5575 0.5658
10.0005 -6.9998 12.9971 0.0368 0.9656 -0.3607
-7.0005 6.9998 -14.9974 -0.0038 -0.9377 0.1788

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            49968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.903
_diffrn_reflns_theta_min         3.464
_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 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00   5.00   0.50    8.00    --  -43.13 109.00 -70.00  154
  2  ω     46.00  71.00   0.50    8.00    --   43.13-109.00-166.00   50
  3  ω     76.00 102.00   0.50   32.00    --  103.80-109.00-166.00   52
  4  ω    123.00 149.00   0.50   32.00    --  103.80 109.00 -70.00   52
  5  ω    -67.00  27.00   0.50    8.00    --  -43.13  37.00  90.00  188
  6  ω     20.00  67.00   0.50    8.00    --   43.13 -37.00  60.00   94
  7  ω     14.00  39.00   0.50    8.00    --   43.13  80.00   3.74   50
  8  ω     28.00  99.00   0.50   32.00    --  103.80 -94.00-120.00  142
  9  ω     34.00  80.00   0.50   32.00    --  103.80 -61.00 -60.00   92
 10  ω    136.00 162.00   0.50   32.00    --  103.80  77.00-180.00   52
 11  ω     61.00  95.00   0.50   32.00    --  103.80-111.00 -60.00   68
 12  ω     79.00 163.00   0.50   32.00    --  103.80  45.00 120.00  168
 13  ω    119.00 177.00   0.50   32.00    --  103.80 111.00 -90.00  116
 14  ω     51.00 130.00   0.50   32.00    --  103.80 -61.00 -30.00  158
;
_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      -0.0037038000
_diffrn_orient_matrix_UB_12      -0.0514729000
_diffrn_orient_matrix_UB_13      -0.0220421000
_diffrn_orient_matrix_UB_21      0.0166431000
_diffrn_orient_matrix_UB_22      -0.0936716000
_diffrn_orient_matrix_UB_23      0.0110359000
_diffrn_orient_matrix_UB_31      -0.0578640000
_diffrn_orient_matrix_UB_32      -0.0234850000
_diffrn_orient_matrix_UB_33      0.0041259000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14109
_reflns_number_total             21305
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         21305
_refine_ls_number_restraints     1474
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.019
_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)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O103-C104 = O105-C106
 2.3 with sigma of 0.02
 O42-C43
 2.3 with sigma of 0.02
 O27-C33 \\sim O26-C33 \\sim O25-C29 \\sim O24-C25 \\sim O22-C21 \\sim O23-C21
 with sigma of 0.02
 O27-O25 \\sim O25-O23
 with sigma of 0.02
 O22-O26 \\sim O26-O24
 with sigma of 0.02
 Si2-O27 \\sim Si2-O26 \\sim Si2-O25 \\sim Si2-O24 \\sim Si2-O23 \\sim Si2-O22
 with sigma of 0.02
 C37-C33 \\sim C34-C33 \\sim C38-C33 \\sim C35-C33 \\sim C39-C33 \\sim C36-C33
\\sim C29-C32 \\sim C28-C25
 \\sim C27-C25 \\sim C29-C31 \\sim C26-C25 \\sim C30-C29
 with sigma of 0.02
 C37-C38 \\sim C38-C39
 with sigma of 0.02
 C32-C30 \\sim C30-C31
 with sigma of 0.02
 C28-C26 \\sim C26-C27
 with sigma of 0.02
 C34-C36 \\sim C36-C35
 with sigma of 0.02
 O105-C105 \\sim O104-C105 \\sim O107-C109 \\sim O106-C109 \\sim O102-C101
\\sim O103-C101
 with sigma of 0.02
 Si6-O106 \\sim Si6-O107 \\sim Si6-O102 \\sim Si6-O103 \\sim Si6-O104 \\sim
Si6-O105
 with sigma of 0.02
 O106-O102 \\sim O102-O104
 with sigma of 0.02
 O105-O103 \\sim O103-O107
 with sigma of 0.02
 O44-O42 \\sim O42-O46
 with sigma of 0.02
 O47-O43 \\sim O43-O45
 with sigma of 0.02
 O44-C45 \\sim O45-C45 \\sim O43-C41 \\sim O42-C41 \\sim O46-C49 \\sim O47-C49
 with sigma of 0.02
 Si3-O42 \\sim Si3-O43 \\sim Si3-O44 \\sim Si3-O45 \\sim Si3-O47 \\sim Si3-O46
 with sigma of 0.02
 C129-C128 \\sim C130-C128 \\sim C129-C131 \\sim C130-C131
 with sigma of 0.02
 C122-C121 \\sim C123-C121 \\sim C122-C125 \\sim C124-C123 \\sim C124-C126
\\sim C125-C126
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O23)=Sof(O25)=Sof(O27)=Sof(C29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(O22)=Sof(O24)=Sof(O26)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(H12F)=Sof(H12G)=Sof(C122)=Sof(H12H)=Sof(H12I)=Sof(C125)=Sof(H12N)=
 Sof(H12O)=Sof(H12R)=Sof(H12S)=1-FVAR(2)
 Sof(H12D)=Sof(H12E)=Sof(C123)=Sof(H12J)=Sof(H12K)=Sof(C124)=Sof(H12L)=
 Sof(H12M)=Sof(H12P)=Sof(H12Q)=FVAR(2)
 Sof(H12X)=Sof(H12Y)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(H12V)=Sof(H12W)=Sof(C129)=Sof(H12Z)=Sof(H)=Sof(H13C)=Sof(H13D)=FVAR(3)
 Sof(O103)=Sof(O105)=Sof(O107)=1-FVAR(4)
 Sof(O102)=Sof(O104)=Sof(O106)=FVAR(4)
 Sof(O42)=Sof(O44)=Sof(O46)=1-FVAR(5)
 Sof(O43)=Sof(O45)=Sof(O47)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C121(H12F,H12G), C121(H12D,H12E), C122(H12H,H12I), C123(H12J,H12K), C124(H12L,
 H12M), C125(H12N,H12O), C126(H12P,H12Q), C126(H12R,H12S), C127(H12T,H12U),
 C128(H12V,H12W), C128(H12X,H12Y), C129(H12Z,H), C130(H13A,H13B), C131(H13C,
 H13D), C131(H13E,H13F)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.64153(2) 0.45473(2) 0.34553(2) 0.02245(8) Uani 1 1 d . . . . .
U2 U 0.67508(2) 0.40203(2) 0.40512(2) 0.02011(8) Uani 1 1 d . . . . .
Si1 Si 0.74061(9) 0.5871(2) 0.31248(4) 0.0316(6) Uani 1 1 d . . . . .
Si2 Si 0.62142(10) 0.2477(2) 0.30862(4) 0.0370(6) Uani 1 1 d D . . . .
Si3 Si 0.51782(9) 0.5879(2) 0.33585(4) 0.0348(6) Uani 1 1 d D . . . .
Si4 Si 0.58649(8) 0.5042(2) 0.44708(4) 0.0261(5) Uani 1 1 d . . . . .
Si5 Si 0.68404(8) 0.14483(19) 0.42127(4) 0.0252(5) Uani 1 1 d . . . . .
Si6 Si 0.80504(8) 0.4986(2) 0.42574(4) 0.0282(5) Uani 1 1 d D . . . .
O1 O 0.6983(2) 0.5350(5) 0.32750(10) 0.0336(13) Uani 1 1 d . . . . .
O2 O 0.7590(2) 0.6803(5) 0.32609(11) 0.0426(14) Uani 1 1 d . . . . .
O3 O 0.7928(2) 0.5239(5) 0.30913(12) 0.0453(15) Uani 1 1 d . . . . .
O4 O 0.7187(2) 0.6146(6) 0.28870(11) 0.0456(16) Uani 1 1 d . . . . .
O21 O 0.6294(2) 0.3381(5) 0.32398(11) 0.0380(13) Uani 1 1 d . . . . .
O22 O 0.6644(5) 0.1714(9) 0.3162(2) 0.044(2) Uani 0.545(10) 1 d D . P A 1
O23 O 0.6734(6) 0.1863(10) 0.3084(3) 0.054(3) Uani 0.455(10) 1 d D . P A 2
O24 O 0.6413(5) 0.2784(10) 0.28354(16) 0.046(3) Uani 0.545(10) 1 d D . P A 1
O25 O 0.5969(6) 0.2578(15) 0.2854(2) 0.065(4) Uani 0.455(10) 1 d D . P A 2
O26 O 0.5633(4) 0.2081(10) 0.30565(19) 0.050(3) Uani 0.545(10) 1 d D . P A 1
O27 O 0.5770(4) 0.1806(11) 0.3215(3) 0.049(3) Uani 0.455(10) 1 d D . P A 2
O41 O 0.5722(2) 0.5377(5) 0.33913(10) 0.0412(14) Uani 1 1 d . . . . .
O42 O 0.5460(8) 0.6841(9) 0.3426(3) 0.055(3) Uani 0.299(12) 1 d D . P B 2
O43 O 0.5067(4) 0.6920(7) 0.34447(17) 0.054(2) Uani 0.701(12) 1 d D . P B 1
O44 O 0.4689(7) 0.581(2) 0.3511(3) 0.055(4) Uani 0.299(12) 1 d D . P B 2
O45 O 0.4735(4) 0.5206(8) 0.34845(15) 0.0455(19) Uani 0.701(12) 1 d D . P B 1
O46 O 0.4991(9) 0.606(2) 0.3112(3) 0.049(4) Uani 0.299(12) 1 d D . P B 2
O47 O 0.5019(4) 0.5763(10) 0.31075(15) 0.050(3) Uani 0.701(12) 1 d D . P B 1
O61 O 0.6232(2) 0.4539(5) 0.42939(10) 0.0279(11) Uani 1 1 d . . . . .
O62 O 0.5240(2) 0.4859(5) 0.44281(11) 0.0408(14) Uani 1 1 d . . . . .
O63 O 0.5943(2) 0.6178(5) 0.44388(12) 0.0435(14) Uani 1 1 d . . . . .
O64 O 0.5978(2) 0.4692(6) 0.47142(11) 0.0446(15) Uani 1 1 d . . . . .
O81 O 0.68004(19) 0.2535(5) 0.41388(10) 0.0287(11) Uani 1 1 d . . . . .
O82 O 0.6305(2) 0.0856(5) 0.41704(11) 0.0343(13) Uani 1 1 d . . . . .
O83 O 0.6965(2) 0.1324(5) 0.44683(10) 0.0364(13) Uani 1 1 d . . . . .
O84 O 0.7326(2) 0.0990(5) 0.40820(11) 0.0345(12) Uani 1 1 d . . . . .
O101 O 0.74883(19) 0.4612(5) 0.41733(10) 0.0320(13) Uani 1 1 d . . . . .
O102 O 0.7989(4) 0.6022(7) 0.43619(15) 0.0401(18) Uani 0.679(9) 1 d D . P C 1
O103 O 0.8098(7) 0.5570(12) 0.4464(2) 0.047(3) Uani 0.321(9) 1 d D . P C 2
O104 O 0.8320(3) 0.4316(6) 0.44393(14) 0.0334(17) Uani 0.679(9) 1 d D . P C 1
O105 O 0.8458(6) 0.4179(10) 0.4282(3) 0.049(3) Uani 0.321(9) 1 d D . P C 2
O106 O 0.8390(3) 0.5124(9) 0.40432(14) 0.0401(19) Uani 0.679(9) 1 d D . P C 1
O107 O 0.8322(6) 0.5656(18) 0.4079(3) 0.051(3) Uani 0.321(9) 1 d D . P C 2
O121 O 0.6791(2) 0.5585(5) 0.37954(10) 0.0308(10) Uani 1 1 d . . . . .
O122 O 0.7267(2) 0.3727(5) 0.36632(11) 0.0370(11) Uani 1 1 d . . . . .
N1 N 0.6190(2) 0.3905(5) 0.37733(11) 0.0251(13) Uani 1 1 d . . . . .
H1 H 0.588721 0.361413 0.378746 0.030 Uiso 1 1 calc R U . . .
C1 C 0.8054(4) 0.7390(10) 0.32528(19) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.7941(6) 0.8297(11) 0.3361(3) 0.101(4) Uani 1 1 d . . . . .
H2A H 0.761288 0.856063 0.330214 0.151 Uiso 1 1 calc R U . . .
H2B H 0.822758 0.874371 0.333677 0.151 Uiso 1 1 calc R U . . .
H2C H 0.790548 0.818811 0.351745 0.151 Uiso 1 1 calc R U . . .
C3 C 0.8488(5) 0.6878(13) 0.3377(3) 0.098(4) Uani 1 1 d . . . . .
H3A H 0.835707 0.666754 0.351780 0.147 Uiso 1 1 calc R U . . .
H3B H 0.878502 0.730932 0.340045 0.147 Uiso 1 1 calc R U . . .
H3C H 0.860239 0.632527 0.329384 0.147 Uiso 1 1 calc R U . . .
C4 C 0.8215(5) 0.7563(10) 0.3022(2) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.823425 0.695640 0.294473 0.100 Uiso 1 1 calc R U . . .
H4B H 0.855966 0.787138 0.302133 0.100 Uiso 1 1 calc R U . . .
H4C H 0.795679 0.797461 0.294938 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8089(5) 0.4527(10) 0.2944(2) 0.067(2) Uani 1 1 d . . . . .
C6 C 0.8624(6) 0.4194(12) 0.3031(3) 0.094(4) Uani 1 1 d . . . . .
H6A H 0.877287 0.373448 0.292933 0.141 Uiso 1 1 calc R U . . .
H6B H 0.858202 0.389281 0.317255 0.141 Uiso 1 1 calc R U . . .
H6C H 0.885984 0.473967 0.304531 0.141 Uiso 1 1 calc R U . . .
C7 C 0.8117(6) 0.4898(13) 0.2720(2) 0.095(4) Uani 1 1 d . . . . .
H7A H 0.837407 0.541443 0.271561 0.143 Uiso 1 1 calc R U . . .
H7B H 0.777243 0.513710 0.267435 0.143 Uiso 1 1 calc R U . . .
H7C H 0.822449 0.438747 0.262255 0.143 Uiso 1 1 calc R U . . .
C8 C 0.7722(7) 0.3727(12) 0.2955(3) 0.103(4) Uani 1 1 d . . . . .
H8A H 0.784648 0.320851 0.286312 0.155 Uiso 1 1 calc R U . . .
H8B H 0.737472 0.393259 0.290307 0.155 Uiso 1 1 calc R U . . .
H8C H 0.769956 0.350711 0.310500 0.155 Uiso 1 1 calc R U . . .
C9 C 0.6753(4) 0.6695(10) 0.2802(2) 0.055(2) Uani 1 1 d . . . . .
C10 C 0.6836(6) 0.6725(15) 0.2564(2) 0.110(5) Uani 1 1 d . . . . .
H10A H 0.682168 0.607919 0.250508 0.166 Uiso 1 1 calc R U . . .
H10B H 0.717895 0.700502 0.253499 0.166 Uiso 1 1 calc R U . . .
H10C H 0.656060 0.711121 0.249447 0.166 Uiso 1 1 calc R U . . .
C11 C 0.6243(5) 0.6194(11) 0.2849(3) 0.084(4) Uani 1 1 d . . . . .
H11A H 0.595648 0.649783 0.276684 0.125 Uiso 1 1 calc R U . . .
H11B H 0.617241 0.623428 0.300451 0.125 Uiso 1 1 calc R U . . .
H11C H 0.626894 0.552647 0.280618 0.125 Uiso 1 1 calc R U . . .
C12 C 0.6744(5) 0.7653(11) 0.2895(3) 0.094(4) Uani 1 1 d . . . . .
H12A H 0.706819 0.798594 0.285986 0.140 Uiso 1 1 calc R U . . .
H12B H 0.671368 0.760886 0.305334 0.140 Uiso 1 1 calc R U . . .
H12C H 0.644291 0.800408 0.283540 0.140 Uiso 1 1 calc R U . . .
C21 C 0.6869(5) 0.0888(8) 0.3068(2) 0.056(2) Uani 1 1 d D . . . .
C22 C 0.7405(6) 0.0994(11) 0.2988(3) 0.101(4) Uani 1 1 d . . . . .
H22A H 0.762344 0.129968 0.310051 0.152 Uiso 1 1 calc R U . . .
H22B H 0.739979 0.138676 0.285724 0.152 Uiso 1 1 calc R U . . .
H22C H 0.754859 0.036761 0.295492 0.152 Uiso 1 1 calc R U . . .
C23 C 0.6854(7) 0.0254(12) 0.3257(3) 0.103(4) Uani 1 1 d . . . . .
H23A H 0.699779 -0.036765 0.321863 0.155 Uiso 1 1 calc R U . . .
H23B H 0.649117 0.017845 0.330356 0.155 Uiso 1 1 calc R U . . .
H23C H 0.706442 0.052809 0.337629 0.155 Uiso 1 1 calc R U . . .
C24 C 0.6515(7) 0.0453(12) 0.2895(3) 0.104(5) Uani 1 1 d . . . . .
H24A H 0.649672 0.087252 0.276883 0.157 Uiso 1 1 calc R U . . .
H24B H 0.616308 0.036770 0.295352 0.157 Uiso 1 1 calc R U . . .
H24C H 0.665586 -0.016523 0.285238 0.157 Uiso 1 1 calc R U . . .
C25 C 0.6141(8) 0.3154(14) 0.2649(3) 0.051(4) Uani 0.545(10) 1 d D . P A 1
C26 C 0.6538(9) 0.3683(18) 0.2510(4) 0.069(5) Uani 0.545(10) 1 d D . P A 1
H26A H 0.684044 0.327242 0.248496 0.104 Uiso 0.545(10) 1 calc R U P A 1
H26B H 0.665354 0.425885 0.258645 0.104 Uiso 0.545(10) 1 calc R U P A 1
H26C H 0.637325 0.385639 0.237124 0.104 Uiso 0.545(10) 1 calc R U P A 1
C27 C 0.5918(15) 0.230(2) 0.2529(4) 0.072(7) Uani 0.545(10) 1 d D . P A 1
H27A H 0.578926 0.249531 0.238497 0.108 Uiso 0.545(10) 1 calc R U P A 1
H27B H 0.562908 0.202786 0.261090 0.108 Uiso 0.545(10) 1 calc R U P A 1
H27C H 0.619367 0.181947 0.251239 0.108 Uiso 0.545(10) 1 calc R U P A 1
C28 C 0.5709(11) 0.382(2) 0.2722(4) 0.057(5) Uani 0.545(10) 1 d D . P A 1
H28A H 0.583805 0.420842 0.284373 0.085 Uiso 0.545(10) 1 calc R U P A 1
H28B H 0.540593 0.344875 0.276815 0.085 Uiso 0.545(10) 1 calc R U P A 1
H28C H 0.560376 0.423617 0.260137 0.085 Uiso 0.545(10) 1 calc R U P A 1
C29 C 0.6014(9) 0.312(2) 0.2661(4) 0.069(6) Uani 0.455(10) 1 d D . P A 2
C30 C 0.6584(9) 0.342(2) 0.2667(6) 0.095(9) Uani 0.455(10) 1 d D . P A 2
H30A H 0.680753 0.286907 0.264408 0.143 Uiso 0.455(10) 1 calc R U P A 2
H30B H 0.666889 0.370780 0.280844 0.143 Uiso 0.455(10) 1 calc R U P A 2
H30C H 0.664376 0.389131 0.255233 0.143 Uiso 0.455(10) 1 calc R U P A 2
C31 C 0.586(2) 0.248(3) 0.2473(5) 0.083(9) Uani 0.455(10) 1 d D . P A 2
H31A H 0.585087 0.285327 0.233886 0.124 Uiso 0.455(10) 1 calc R U P A 2
H31B H 0.551793 0.220346 0.249877 0.124 Uiso 0.455(10) 1 calc R U P A 2
H31C H 0.612350 0.197424 0.246035 0.124 Uiso 0.455(10) 1 calc R U P A 2
C32 C 0.5624(15) 0.393(4) 0.2665(7) 0.087(8) Uani 0.455(10) 1 d D . P A 2
H32A H 0.564877 0.425753 0.280561 0.130 Uiso 0.455(10) 1 calc R U P A 2
H32B H 0.526853 0.368296 0.264361 0.130 Uiso 0.455(10) 1 calc R U P A 2
H32C H 0.570228 0.438311 0.254898 0.130 Uiso 0.455(10) 1 calc R U P A 2
C33 C 0.5211(3) 0.1891(8) 0.32038(16) 0.051(2) Uani 1 1 d D . . . .
C34 C 0.5160(7) 0.2626(16) 0.3380(3) 0.054(5) Uani 0.545(10) 1 d D . P A 1
H34A H 0.481575 0.256540 0.344695 0.081 Uiso 0.545(10) 1 calc R U P A 1
H34B H 0.519370 0.326183 0.331707 0.081 Uiso 0.545(10) 1 calc R U P A 1
H34C H 0.543563 0.252971 0.349013 0.081 Uiso 0.545(10) 1 calc R U P A 1
C35 C 0.5266(11) 0.0883(13) 0.3282(4) 0.077(5) Uani 0.545(10) 1 d D . P A 1
H35A H 0.560014 0.081016 0.336104 0.115 Uiso 0.545(10) 1 calc R U P A 1
H35B H 0.525762 0.045157 0.315719 0.115 Uiso 0.545(10) 1 calc R U P A 1
H35C H 0.497667 0.073043 0.337832 0.115 Uiso 0.545(10) 1 calc R U P A 1
C36 C 0.4779(8) 0.1971(16) 0.3032(4) 0.062(5) Uani 0.545(10) 1 d D . P A 1
H36A H 0.444928 0.214635 0.310027 0.093 Uiso 0.545(10) 1 calc R U P A 1
H36B H 0.473585 0.135870 0.295772 0.093 Uiso 0.545(10) 1 calc R U P A 1
H36C H 0.487289 0.245754 0.292558 0.093 Uiso 0.545(10) 1 calc R U P A 1
C37 C 0.5015(12) 0.2866(15) 0.3270(6) 0.076(7) Uani 0.455(10) 1 d D . P A 2
H37A H 0.466246 0.280778 0.332942 0.114 Uiso 0.455(10) 1 calc R U P A 2
H37B H 0.500265 0.328344 0.314281 0.114 Uiso 0.455(10) 1 calc R U P A 2
H37C H 0.525232 0.313552 0.338029 0.114 Uiso 0.455(10) 1 calc R U P A 2
C38 C 0.5034(10) 0.1307(19) 0.3399(4) 0.083(7) Uani 0.455(10) 1 d D . P A 2
H38A H 0.534197 0.103540 0.347374 0.125 Uiso 0.455(10) 1 calc R U P A 2
H38B H 0.480211 0.079496 0.334971 0.125 Uiso 0.455(10) 1 calc R U P A 2
H38C H 0.484618 0.171888 0.349989 0.125 Uiso 0.455(10) 1 calc R U P A 2
C39 C 0.4932(12) 0.136(3) 0.3023(5) 0.100(9) Uani 0.455(10) 1 d D . P A 2
H39A H 0.456536 0.125426 0.306175 0.149 Uiso 0.455(10) 1 calc R U P A 2
H39B H 0.510358 0.074303 0.300146 0.149 Uiso 0.455(10) 1 calc R U P A 2
H39C H 0.494580 0.172801 0.288879 0.149 Uiso 0.455(10) 1 calc R U P A 2
C41 C 0.5299(5) 0.7848(8) 0.3404(2) 0.070(2) Uani 1 1 d D . . . .
C42 C 0.5344(6) 0.8069(12) 0.3160(3) 0.094(4) Uani 1 1 d . . . . .
H42A H 0.553080 0.755098 0.308817 0.140 Uiso 1 1 calc R U . . .
H42B H 0.553831 0.866306 0.314090 0.140 Uiso 1 1 calc R U . . .
H42C H 0.499295 0.813357 0.309462 0.140 Uiso 1 1 calc R U . . .
C43 C 0.5817(7) 0.8151(11) 0.3513(3) 0.118(5) Uani 1 1 d D . . . .
H43A H 0.602278 0.758645 0.355172 0.177 Uiso 1 1 calc R U . . .
H43B H 0.574403 0.851470 0.364495 0.177 Uiso 1 1 calc R U . . .
H43C H 0.601599 0.854682 0.341312 0.177 Uiso 1 1 calc R U . . .
C44 C 0.4895(7) 0.8424(11) 0.3501(3) 0.109(5) Uani 1 1 d . . . . .
H44A H 0.457742 0.840459 0.340987 0.164 Uiso 1 1 calc R U . . .
H44B H 0.501821 0.908113 0.351399 0.164 Uiso 1 1 calc R U . . .
H44C H 0.481710 0.817678 0.364572 0.164 Uiso 1 1 calc R U . . .
C45 C 0.4554(4) 0.5286(10) 0.37067(16) 0.052(2) Uani 1 1 d D . . . .
C46 C 0.4138(4) 0.6017(11) 0.3745(2) 0.076(3) Uani 1 1 d . . . . .
H46A H 0.383167 0.588249 0.365182 0.114 Uiso 1 1 calc R U . . .
H46B H 0.427473 0.664858 0.371071 0.114 Uiso 1 1 calc R U . . .
H46C H 0.403523 0.599849 0.389735 0.114 Uiso 1 1 calc R U . . .
C47 C 0.4344(5) 0.4292(10) 0.3743(2) 0.072(3) Uani 1 1 d . . . . .
H47A H 0.421388 0.423863 0.389083 0.108 Uiso 1 1 calc R U . . .
H47B H 0.462526 0.382917 0.372163 0.108 Uiso 1 1 calc R U . . .
H47C H 0.405715 0.416580 0.363894 0.108 Uiso 1 1 calc R U . . .
C48 C 0.5017(4) 0.5468(10) 0.38631(17) 0.057(3) Uani 1 1 d . . . . .
H48A H 0.514159 0.612105 0.384482 0.086 Uiso 1 1 calc R U . . .
H48B H 0.530138 0.502453 0.383157 0.086 Uiso 1 1 calc R U . . .
H48C H 0.490392 0.537659 0.401269 0.086 Uiso 1 1 calc R U . . .
C49 C 0.4528(4) 0.5732(10) 0.29894(18) 0.054(2) Uani 1 1 d D . . . .
C50 C 0.4660(5) 0.6003(11) 0.27604(18) 0.066(3) Uani 1 1 d . . . . .
H50A H 0.490910 0.554329 0.270205 0.100 Uiso 1 1 calc R U . . .
H50B H 0.481791 0.663751 0.275986 0.100 Uiso 1 1 calc R U . . .
H50C H 0.434003 0.600545 0.267043 0.100 Uiso 1 1 calc R U . . .
C51 C 0.4319(6) 0.4723(11) 0.3000(3) 0.089(4) Uani 1 1 d . . . . .
H51A H 0.397780 0.469021 0.292563 0.134 Uiso 1 1 calc R U . . .
H51B H 0.428079 0.453745 0.315236 0.134 Uiso 1 1 calc R U . . .
H51C H 0.456516 0.429172 0.292997 0.134 Uiso 1 1 calc R U . . .
C52 C 0.4121(4) 0.6402(11) 0.3080(2) 0.070(3) Uani 1 1 d . . . . .
H52A H 0.422462 0.705948 0.305153 0.105 Uiso 1 1 calc R U . . .
H52B H 0.409666 0.630471 0.323720 0.105 Uiso 1 1 calc R U . . .
H52C H 0.378010 0.627505 0.301097 0.105 Uiso 1 1 calc R U . . .
C61 C 0.4893(4) 0.4084(9) 0.4473(2) 0.050(2) Uani 1 1 d . . . . .
C62 C 0.5039(4) 0.3292(10) 0.4324(2) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.477779 0.278444 0.433272 0.103 Uiso 1 1 calc R U . . .
H62B H 0.538423 0.304435 0.436645 0.103 Uiso 1 1 calc R U . . .
H62C H 0.505000 0.353022 0.417455 0.103 Uiso 1 1 calc R U . . .
C63 C 0.4359(4) 0.4480(9) 0.4414(2) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.436962 0.477354 0.426998 0.085 Uiso 1 1 calc R U . . .
H63B H 0.425949 0.495716 0.452125 0.085 Uiso 1 1 calc R U . . .
H63C H 0.410021 0.396505 0.441229 0.085 Uiso 1 1 calc R U . . .
C64 C 0.4895(5) 0.3790(11) 0.4709(2) 0.071(3) Uani 1 1 d . . . . .
H64A H 0.461562 0.332564 0.473272 0.106 Uiso 1 1 calc R U . . .
H64B H 0.483564 0.434927 0.480032 0.106 Uiso 1 1 calc R U . . .
H64C H 0.523430 0.350628 0.474802 0.106 Uiso 1 1 calc R U . . .
C65 C 0.5630(4) 0.6977(8) 0.44926(18) 0.0432(18) Uani 1 1 d . . . . .
C66 C 0.5281(4) 0.7252(9) 0.4306(2) 0.054(2) Uani 1 1 d . . . . .
H66A H 0.510589 0.785265 0.433819 0.081 Uiso 1 1 calc R U . . .
H66B H 0.501770 0.675584 0.428086 0.081 Uiso 1 1 calc R U . . .
H66C H 0.549177 0.732673 0.417534 0.081 Uiso 1 1 calc R U . . .
C67 C 0.6020(4) 0.7758(8) 0.4542(2) 0.056(3) Uani 1 1 d . . . . .
H67A H 0.623167 0.787810 0.441363 0.084 Uiso 1 1 calc R U . . .
H67B H 0.624964 0.756421 0.466309 0.084 Uiso 1 1 calc R U . . .
H67C H 0.583249 0.833869 0.458108 0.084 Uiso 1 1 calc R U . . .
C68 C 0.5306(4) 0.6790(9) 0.4697(2) 0.056(3) Uani 1 1 d . . . . .
H68A H 0.512756 0.737517 0.473918 0.084 Uiso 1 1 calc R U . . .
H68B H 0.553923 0.657974 0.481498 0.084 Uiso 1 1 calc R U . . .
H68C H 0.504521 0.629588 0.466527 0.084 Uiso 1 1 calc R U . . .
C69 C 0.6418(4) 0.4651(9) 0.48608(18) 0.046(2) Uani 1 1 d . . . . .
C70 C 0.6888(4) 0.4269(9) 0.47367(19) 0.050(2) Uani 1 1 d . . . . .
H70A H 0.679376 0.366443 0.466779 0.075 Uiso 1 1 calc R U . . .
H70B H 0.718361 0.417113 0.483772 0.075 Uiso 1 1 calc R U . . .
H70C H 0.698716 0.472758 0.462514 0.075 Uiso 1 1 calc R U . . .
C71 C 0.6527(4) 0.5588(9) 0.4963(2) 0.057(3) Uani 1 1 d . . . . .
H71A H 0.655896 0.607160 0.484946 0.085 Uiso 1 1 calc R U . . .
H71B H 0.685472 0.555360 0.504748 0.085 Uiso 1 1 calc R U . . .
H71C H 0.623878 0.575720 0.505848 0.085 Uiso 1 1 calc R U . . .
C72 C 0.6270(5) 0.3939(10) 0.50342(19) 0.061(3) Uani 1 1 d . . . . .
H72A H 0.592145 0.409242 0.508866 0.091 Uiso 1 1 calc R U . . .
H72B H 0.652717 0.396684 0.515396 0.091 Uiso 1 1 calc R U . . .
H72C H 0.626599 0.329902 0.497210 0.091 Uiso 1 1 calc R U . . .
C81 C 0.5952(3) 0.0709(9) 0.39890(18) 0.0446(19) Uani 1 1 d . . . . .
C82 C 0.6250(4) 0.0608(11) 0.3789(2) 0.071(3) Uani 1 1 d . . . . .
H82A H 0.636646 0.123511 0.374053 0.107 Uiso 1 1 calc R U . . .
H82B H 0.602717 0.031908 0.367617 0.107 Uiso 1 1 calc R U . . .
H82C H 0.655639 0.020337 0.381674 0.107 Uiso 1 1 calc R U . . .
C83 C 0.5574(4) 0.1542(9) 0.3981(2) 0.060(3) Uani 1 1 d . . . . .
H83A H 0.543906 0.165993 0.412617 0.090 Uiso 1 1 calc R U . . .
H83B H 0.528143 0.139415 0.388127 0.090 Uiso 1 1 calc R U . . .
H83C H 0.575708 0.210802 0.392954 0.090 Uiso 1 1 calc R U . . .
C84 C 0.5651(4) -0.0194(9) 0.4044(2) 0.056(3) Uani 1 1 d . . . . .
H84A H 0.589449 -0.073220 0.405049 0.084 Uiso 1 1 calc R U . . .
H84B H 0.538134 -0.031150 0.393265 0.084 Uiso 1 1 calc R U . . .
H84C H 0.548557 -0.011784 0.418549 0.084 Uiso 1 1 calc R U . . .
C85 C 0.6639(4) 0.1166(9) 0.46538(17) 0.0444(19) Uani 1 1 d . . . . .
C86 C 0.6150(4) 0.1787(9) 0.46367(18) 0.051(2) Uani 1 1 d . . . . .
H86A H 0.625200 0.243924 0.460159 0.076 Uiso 1 1 calc R U . . .
H86B H 0.596788 0.178044 0.477529 0.076 Uiso 1 1 calc R U . . .
H86C H 0.591624 0.154116 0.452209 0.076 Uiso 1 1 calc R U . . .
C87 C 0.6487(5) 0.0136(9) 0.4668(2) 0.058(3) Uani 1 1 d . . . . .
H87A H 0.626183 -0.003017 0.454332 0.088 Uiso 1 1 calc R U . . .
H87B H 0.629782 0.002544 0.480239 0.088 Uiso 1 1 calc R U . . .
H87C H 0.680389 -0.025768 0.466699 0.088 Uiso 1 1 calc R U . . .
C88 C 0.6977(4) 0.1474(10) 0.48460(18) 0.059(3) Uani 1 1 d . . . . .
H88A H 0.729595 0.108659 0.485249 0.089 Uiso 1 1 calc R U . . .
H88B H 0.678152 0.139038 0.498008 0.089 Uiso 1 1 calc R U . . .
H88C H 0.707218 0.214354 0.482959 0.089 Uiso 1 1 calc R U . . .
C89 C 0.7592(4) 0.0092(8) 0.4104(2) 0.049(2) Uani 1 1 d . . . . .
C90 C 0.7814(4) -0.0142(9) 0.3890(2) 0.064(3) Uani 1 1 d . . . . .
H90A H 0.753012 -0.018529 0.378124 0.096 Uiso 1 1 calc R U . . .
H90B H 0.799827 -0.075124 0.389909 0.096 Uiso 1 1 calc R U . . .
H90C H 0.806028 0.035605 0.384774 0.096 Uiso 1 1 calc R U . . .
C91 C 0.8022(4) 0.0206(9) 0.4274(3) 0.069(3) Uani 1 1 d . . . . .
H91A H 0.825604 0.072325 0.423143 0.104 Uiso 1 1 calc R U . . .
H91B H 0.822223 -0.038540 0.428584 0.104 Uiso 1 1 calc R U . . .
H91C H 0.786690 0.035536 0.441404 0.104 Uiso 1 1 calc R U . . .
C92 C 0.7227(4) -0.0696(8) 0.4176(2) 0.052(3) Uani 1 1 d . . . . .
H92A H 0.705612 -0.050789 0.431076 0.078 Uiso 1 1 calc R U . . .
H92B H 0.742935 -0.127778 0.420136 0.078 Uiso 1 1 calc R U . . .
H92C H 0.696005 -0.080979 0.406304 0.078 Uiso 1 1 calc R U . . .
C101 C 0.7958(4) 0.6487(8) 0.45695(17) 0.0494(19) Uani 1 1 d D . . . .
C102 C 0.7411(4) 0.6873(11) 0.4555(3) 0.083(4) Uani 1 1 d . . . . .
H10D H 0.736789 0.724185 0.442076 0.125 Uiso 1 1 calc R U . . .
H10E H 0.734637 0.728264 0.467985 0.125 Uiso 1 1 calc R U . . .
H10F H 0.715976 0.634608 0.455362 0.125 Uiso 1 1 calc R U . . .
C103 C 0.8349(5) 0.7283(10) 0.4553(2) 0.073(3) Uani 1 1 d . . . . .
H10G H 0.870127 0.704095 0.458675 0.110 Uiso 1 1 calc R U . . .
H10H H 0.826071 0.778365 0.465657 0.110 Uiso 1 1 calc R U . . .
H10I H 0.833938 0.754132 0.440565 0.110 Uiso 1 1 calc R U . . .
C104 C 0.8037(6) 0.6013(11) 0.47881(19) 0.079(3) Uani 1 1 d D . . . .
H10J H 0.784383 0.541206 0.479011 0.118 Uiso 1 1 calc R U . . .
H10K H 0.790743 0.643072 0.490231 0.118 Uiso 1 1 calc R U . . .
H10L H 0.841120 0.588904 0.481324 0.118 Uiso 1 1 calc R U . . .
C105 C 0.8463(4) 0.3308(7) 0.44263(18) 0.0454(18) Uani 1 1 d D . . . .
C106 C 0.8598(6) 0.2757(10) 0.4225(3) 0.088(3) Uani 1 1 d D . . . .
H10M H 0.828130 0.245516 0.416535 0.132 Uiso 1 1 calc R U . . .
H10N H 0.885774 0.226803 0.426242 0.132 Uiso 1 1 calc R U . . .
H10O H 0.874361 0.318899 0.411722 0.132 Uiso 1 1 calc R U . . .
C107 C 0.8914(4) 0.3260(10) 0.4586(2) 0.063(3) Uani 1 1 d . . . . .
H10P H 0.920314 0.365245 0.453437 0.094 Uiso 1 1 calc R U . . .
H10Q H 0.903187 0.260058 0.460072 0.094 Uiso 1 1 calc R U . . .
H10R H 0.880107 0.349494 0.472743 0.094 Uiso 1 1 calc R U . . .
C108 C 0.7982(4) 0.2838(9) 0.4525(2) 0.051(2) Uani 1 1 d . . . . .
H10S H 0.782897 0.326520 0.463200 0.077 Uiso 1 1 calc R U . . .
H10T H 0.808681 0.224330 0.459576 0.077 Uiso 1 1 calc R U . . .
H10U H 0.772231 0.270363 0.440999 0.077 Uiso 1 1 calc R U . . .
C109 C 0.8878(3) 0.5670(9) 0.40168(19) 0.053(2) Uani 1 1 d D . . . .
C110 C 0.8809(4) 0.6707(10) 0.3976(2) 0.069(3) Uani 1 1 d . . . . .
H11D H 0.913382 0.697125 0.391888 0.104 Uiso 1 1 calc R U . . .
H11E H 0.872320 0.702729 0.411173 0.104 Uiso 1 1 calc R U . . .
H11F H 0.852304 0.680303 0.386971 0.104 Uiso 1 1 calc R U . . .
C111 C 0.9086(4) 0.5192(10) 0.3822(2) 0.062(3) Uani 1 1 d . . . . .
H11G H 0.883771 0.526969 0.370025 0.093 Uiso 1 1 calc R U . . .
H11H H 0.913488 0.451434 0.385221 0.093 Uiso 1 1 calc R U . . .
H11I H 0.942346 0.547541 0.378446 0.093 Uiso 1 1 calc R U . . .
C112 C 0.9244(4) 0.5527(11) 0.42162(19) 0.067(3) Uani 1 1 d . . . . .
H11J H 0.956742 0.588908 0.419671 0.100 Uiso 1 1 calc R U . . .
H11K H 0.932841 0.485130 0.423166 0.100 Uiso 1 1 calc R U . . .
H11L H 0.906781 0.574876 0.434675 0.100 Uiso 1 1 calc R U . . .
C121 C 0.6374(3) 0.6205(7) 0.38819(17) 0.039(2) Uani 1 1 d D U . . .
H12F H 0.626175 0.601274 0.402838 0.047 Uiso 0.15(2) 1 calc R U P D 2
H12G H 0.606629 0.625692 0.378257 0.047 Uiso 0.15(2) 1 calc R U P D 2
H12D H 0.617558 0.586901 0.399512 0.047 Uiso 0.85(2) 1 calc R U P D 1
H12E H 0.612687 0.639783 0.376441 0.047 Uiso 0.85(2) 1 calc R U P D 1
C122 C 0.671(2) 0.710(3) 0.3885(14) 0.046(4) Uani 0.15(2) 1 d D U P D 2
H12H H 0.667238 0.741189 0.374147 0.055 Uiso 0.15(2) 1 calc R U P D 2
H12I H 0.656528 0.754095 0.399360 0.055 Uiso 0.15(2) 1 calc R U P D 2
C123 C 0.6651(5) 0.7067(10) 0.3977(3) 0.055(3) Uani 0.85(2) 1 d D U P D 1
H12J H 0.679585 0.693688 0.412412 0.066 Uiso 0.85(2) 1 calc R U P D 1
H12K H 0.641600 0.762528 0.398243 0.066 Uiso 0.85(2) 1 calc R U P D 1
C124 C 0.7088(5) 0.7200(8) 0.3810(2) 0.049(3) Uani 0.85(2) 1 d D U P D 1
H12L H 0.695048 0.749083 0.367443 0.059 Uiso 0.85(2) 1 calc R U P D 1
H12M H 0.737690 0.759668 0.386935 0.059 Uiso 0.85(2) 1 calc R U P D 1
C125 C 0.730(2) 0.699(4) 0.3934(11) 0.046(4) Uani 0.15(2) 1 d D U P D 2
H12N H 0.751365 0.753341 0.388883 0.055 Uiso 0.15(2) 1 calc R U P D 2
H12O H 0.738108 0.679298 0.408515 0.055 Uiso 0.15(2) 1 calc R U P D 2
C126 C 0.7268(3) 0.6179(7) 0.37721(17) 0.0390(19) Uani 1 1 d D U . . .
H12P H 0.741398 0.610800 0.362522 0.047 Uiso 0.85(2) 1 calc R U P D 1
H12Q H 0.754024 0.599421 0.388059 0.047 Uiso 0.85(2) 1 calc R U P D 1
H12R H 0.727386 0.644302 0.362341 0.047 Uiso 0.15(2) 1 calc R U P D 2
H12S H 0.758231 0.577280 0.379167 0.047 Uiso 0.15(2) 1 calc R U P D 2
C127 C 0.7811(3) 0.4043(8) 0.36353(18) 0.044(2) Uani 1 1 d . . . . .
H12T H 0.793093 0.442781 0.376112 0.053 Uiso 1 1 calc R U . . .
H12U H 0.784272 0.442886 0.350196 0.053 Uiso 1 1 calc R U . . .
C128 C 0.8137(4) 0.3124(9) 0.3618(2) 0.063(3) Uani 1 1 d D . . . .
H12V H 0.844675 0.322367 0.352680 0.075 Uiso 0.44(3) 1 calc R U P E 1
H12W H 0.825650 0.290742 0.376381 0.075 Uiso 0.44(3) 1 calc R U P E 1
H12X H 0.826501 0.303790 0.346908 0.075 Uiso 0.56(3) 1 calc R U P E 2
H12Y H 0.844186 0.314340 0.371975 0.075 Uiso 0.56(3) 1 calc R U P E 2
C129 C 0.7772(6) 0.2421(18) 0.3517(5) 0.054(6) Uani 0.44(3) 1 d D . P E 1
H12Z H 0.786785 0.176508 0.355975 0.065 Uiso 0.44(3) 1 calc R U P E 1
H H 0.777079 0.247201 0.335720 0.065 Uiso 0.44(3) 1 calc R U P E 1
C130 C 0.7773(5) 0.2337(14) 0.3677(4) 0.050(5) Uani 0.56(3) 1 d D . P E 2
H13A H 0.786177 0.174448 0.359991 0.061 Uiso 0.56(3) 1 calc R U P E 2
H13B H 0.778443 0.221555 0.383555 0.061 Uiso 0.56(3) 1 calc R U P E 2
C131 C 0.7254(3) 0.2698(8) 0.36070(18) 0.043(2) Uani 1 1 d D . . . .
H13C H 0.697256 0.257489 0.349813 0.052 Uiso 0.44(3) 1 calc R U P E 1
H13D H 0.718133 0.231763 0.373803 0.052 Uiso 0.44(3) 1 calc R U P E 1
H13E H 0.697052 0.236901 0.368463 0.052 Uiso 0.56(3) 1 calc R U P E 2
H13F H 0.719933 0.260783 0.344896 0.052 Uiso 0.56(3) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.8308(4) . ?
U1 O1 2.161(6) . ?
U1 O21 2.133(7) . ?
U1 O41 2.151(6) . ?
U1 O121 2.717(6) . ?
U1 O122 2.757(6) . ?
U1 N1 2.243(7) . ?
U2 O61 2.144(6) . ?
U2 O81 2.164(6) . ?
U2 O101 2.180(5) . ?
U2 O121 2.714(6) . ?
U2 O122 2.781(6) . ?
U2 N1 2.220(6) . ?
Si1 O1 1.612(6) . ?
Si1 O2 1.623(8) . ?
Si1 O3 1.619(7) . ?
Si1 O4 1.608(7) . ?
Si2 O21 1.598(7) . ?
Si2 O22 1.600(10) . ?
Si2 O23 1.584(11) . ?
Si2 O24 1.692(10) . ?
Si2 O25 1.559(11) . ?
Si2 O26 1.591(10) . ?
Si2 O27 1.687(11) . ?
Si3 O41 1.568(6) . ?
Si3 O42 1.586(12) . ?
Si3 O43 1.587(9) . ?
Si3 O44 1.577(13) . ?
Si3 O45 1.677(9) . ?
Si3 O46 1.606(14) . ?
Si3 O47 1.601(9) . ?
Si4 O61 1.614(6) . ?
Si4 O62 1.632(6) . ?
Si4 O63 1.626(7) . ?
Si4 O64 1.601(7) . ?
Si5 O81 1.600(7) . ?
Si5 O82 1.619(6) . ?
Si5 O83 1.611(7) . ?
Si5 O84 1.624(7) . ?
Si6 O101 1.606(6) . ?
Si6 O102 1.605(9) . ?
Si6 O103 1.520(11) . ?
Si6 O104 1.611(8) . ?
Si6 O105 1.547(11) . ?
Si6 O106 1.604(8) . ?
Si6 O107 1.616(13) . ?
O2 C1 1.446(12) . ?
O3 C5 1.418(15) . ?
O4 C9 1.442(13) . ?
O22 C21 1.426(13) . ?
O23 C21 1.420(14) . ?
O24 C25 1.431(14) . ?
O25 C29 1.421(16) . ?
O26 C33 1.447(13) . ?
O27 C33 1.431(12) . ?
O42 C41 1.483(15) . ?
O43 C41 1.458(13) . ?
O44 C45 1.462(15) . ?
O45 C45 1.457(11) . ?
O46 C49 1.467(15) . ?
O47 C49 1.439(12) . ?
O62 C61 1.436(13) . ?
O63 C65 1.424(12) . ?
O64 C69 1.430(11) . ?
O82 C81 1.438(11) . ?
O83 C85 1.443(12) . ?
O84 C89 1.441(12) . ?
O102 C101 1.441(11) . ?
O103 C101 1.492(14) . ?
O104 C105 1.468(11) . ?
O105 C105 1.515(14) . ?
O106 C109 1.476(11) . ?
O107 C109 1.477(14) . ?
O121 C121 1.483(11) . ?
O121 C126 1.487(10) . ?
O122 C127 1.472(10) . ?
O122 C131 1.491(12) . ?
C1 C2 1.473(19) . ?
C1 C3 1.519(18) . ?
C1 C4 1.509(16) . ?
C5 C6 1.531(19) . ?
C5 C7 1.478(19) . ?
C5 C8 1.47(2) . ?
C9 C10 1.488(18) . ?
C9 C11 1.512(16) . ?
C9 C12 1.468(19) . ?
C21 C22 1.466(18) . ?
C21 C23 1.474(18) . ?
C21 C24 1.512(18) . ?
C25 C26 1.530(14) . ?
C25 C27 1.521(14) . ?
C25 C28 1.523(14) . ?
C29 C30 1.514(15) . ?
C29 C31 1.513(15) . ?
C29 C32 1.516(15) . ?
C33 C34 1.508(13) . ?
C33 C35 1.506(14) . ?
C33 C36 1.522(13) . ?
C33 C37 1.520(15) . ?
C33 C38 1.534(15) . ?
C33 C39 1.513(14) . ?
C41 C42 1.55(2) . ?
C41 C43 1.535(19) . ?
C41 C44 1.449(19) . ?
C45 C46 1.502(16) . ?
C45 C47 1.517(18) . ?
C45 C48 1.534(14) . ?
C49 C50 1.507(16) . ?
C49 C51 1.519(18) . ?
C49 C52 1.518(17) . ?
C61 C62 1.496(17) . ?
C61 C63 1.512(14) . ?
C61 C64 1.516(17) . ?
C65 C66 1.494(15) . ?
C65 C67 1.512(15) . ?
C65 C68 1.539(14) . ?
C69 C70 1.532(15) . ?
C69 C71 1.487(16) . ?
C69 C72 1.518(16) . ?
C81 C82 1.467(16) . ?
C81 C83 1.519(16) . ?
C81 C84 1.527(16) . ?
C85 C86 1.526(15) . ?
C85 C87 1.504(16) . ?
C85 C88 1.518(14) . ?
C89 C90 1.484(17) . ?
C89 C91 1.511(16) . ?
C89 C92 1.520(15) . ?
C101 C102 1.502(15) . ?
C101 C103 1.505(16) . ?
C101 C104 1.514(17) . ?
C105 C106 1.508(17) . ?
C105 C107 1.505(14) . ?
C105 C108 1.529(14) . ?
C109 C110 1.494(18) . ?
C109 C111 1.484(16) . ?
C109 C112 1.543(15) . ?
C121 C122 1.528(18) . ?
C121 C123 1.518(12) . ?
C122 C125 1.526(18) . ?
C123 C124 1.543(13) . ?
C124 C126 1.530(12) . ?
C125 C126 1.520(18) . ?
C127 C128 1.544(15) . ?
C128 C129 1.488(17) . ?
C128 C130 1.495(16) . ?
C129 C131 1.494(16) . ?
C130 C131 1.477(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U2 117.02(16) . . ?
O1 U1 O121 83.4(2) . . ?
O1 U1 O122 85.9(2) . . ?
O1 U1 N1 147.7(2) . . ?
O21 U1 U2 118.41(19) . . ?
O21 U1 O1 100.0(3) . . ?
O21 U1 O41 101.2(3) . . ?
O21 U1 O121 160.2(2) . . ?
O21 U1 O122 94.1(2) . . ?
O21 U1 N1 101.3(3) . . ?
O41 U1 U2 116.79(17) . . ?
O41 U1 O1 100.2(3) . . ?
O41 U1 O121 97.3(2) . . ?
O41 U1 O122 162.2(2) . . ?
O41 U1 N1 99.1(2) . . ?
O121 U1 U2 45.10(13) . . ?
O121 U1 O122 66.5(2) . . ?
O122 U1 U2 46.50(13) . . ?
N1 U1 U2 30.69(16) . . ?
N1 U1 O121 68.6(2) . . ?
N1 U1 O122 68.7(2) . . ?
O61 U2 U1 118.23(16) . . ?
O61 U2 O81 100.9(2) . . ?
O61 U2 O101 99.7(2) . . ?
O61 U2 O121 99.1(2) . . ?
O61 U2 O122 163.4(2) . . ?
O61 U2 N1 99.6(2) . . ?
O81 U2 U1 115.97(16) . . ?
O81 U2 O101 103.7(2) . . ?
O81 U2 O121 158.1(2) . . ?
O81 U2 O122 92.6(2) . . ?
O81 U2 N1 99.0(2) . . ?
O101 U2 U1 115.74(16) . . ?
O101 U2 O121 81.3(2) . . ?
O101 U2 O122 86.3(2) . . ?
O101 U2 N1 146.7(2) . . ?
O121 U2 U1 45.18(13) . . ?
O121 U2 O122 66.3(2) . . ?
O122 U2 U1 45.97(13) . . ?
N1 U2 U1 31.05(17) . . ?
N1 U2 O121 69.0(2) . . ?
N1 U2 O122 68.5(2) . . ?
O1 Si1 O2 105.2(4) . . ?
O1 Si1 O3 112.6(4) . . ?
O3 Si1 O2 106.2(4) . . ?
O4 Si1 O1 114.1(3) . . ?
O4 Si1 O2 111.7(4) . . ?
O4 Si1 O3 106.9(4) . . ?
O21 Si2 O22 106.4(6) . . ?
O21 Si2 O24 107.5(6) . . ?
O21 Si2 O27 104.3(7) . . ?
O22 Si2 O24 102.9(7) . . ?
O23 Si2 O21 110.0(7) . . ?
O23 Si2 O27 105.5(8) . . ?
O25 Si2 O21 121.1(8) . . ?
O25 Si2 O23 111.5(9) . . ?
O25 Si2 O27 102.8(8) . . ?
O26 Si2 O21 117.2(5) . . ?
O26 Si2 O22 115.6(7) . . ?
O26 Si2 O24 106.1(5) . . ?
O41 Si3 O42 87.5(8) . . ?
O41 Si3 O43 122.4(5) . . ?
O41 Si3 O44 127.1(8) . . ?
O41 Si3 O45 106.7(5) . . ?
O41 Si3 O46 116.3(12) . . ?
O41 Si3 O47 106.7(5) . . ?
O42 Si3 O46 103.8(11) . . ?
O43 Si3 O45 104.0(5) . . ?
O43 Si3 O47 112.0(6) . . ?
O44 Si3 O42 104.9(11) . . ?
O44 Si3 O46 110.3(12) . . ?
O47 Si3 O45 103.2(6) . . ?
O61 Si4 O62 113.5(3) . . ?
O61 Si4 O63 106.0(3) . . ?
O63 Si4 O62 104.9(4) . . ?
O64 Si4 O61 113.7(3) . . ?
O64 Si4 O62 105.2(4) . . ?
O64 Si4 O63 113.3(4) . . ?
O81 Si5 O82 113.4(3) . . ?
O81 Si5 O83 113.1(4) . . ?
O81 Si5 O84 106.5(3) . . ?
O82 Si5 O84 111.4(4) . . ?
O83 Si5 O82 104.7(3) . . ?
O83 Si5 O84 107.7(4) . . ?
O101 Si6 O104 113.6(4) . . ?
O101 Si6 O107 111.2(8) . . ?
O102 Si6 O101 109.6(4) . . ?
O102 Si6 O104 107.3(5) . . ?
O103 Si6 O101 120.4(8) . . ?
O103 Si6 O105 105.8(9) . . ?
O103 Si6 O107 103.1(11) . . ?
O105 Si6 O101 112.7(8) . . ?
O105 Si6 O107 101.6(9) . . ?
O106 Si6 O101 105.4(4) . . ?
O106 Si6 O102 106.2(5) . . ?
O106 Si6 O104 114.5(5) . . ?
Si1 O1 U1 174.8(4) . . ?
C1 O2 Si1 132.5(7) . . ?
C5 O3 Si1 135.9(8) . . ?
C9 O4 Si1 135.5(7) . . ?
Si2 O21 U1 177.5(5) . . ?
C21 O22 Si2 135.0(10) . . ?
C21 O23 Si2 137.1(13) . . ?
C25 O24 Si2 132.7(11) . . ?
C29 O25 Si2 141.3(17) . . ?
C33 O26 Si2 134.0(9) . . ?
C33 O27 Si2 127.4(10) . . ?
Si3 O41 U1 172.9(5) . . ?
C41 O42 Si3 132.0(14) . . ?
C41 O43 Si3 134.1(9) . . ?
C45 O44 Si3 136.4(15) . . ?
C45 O45 Si3 128.3(8) . . ?
C49 O46 Si3 131.4(17) . . ?
C49 O47 Si3 134.1(10) . . ?
Si4 O61 U2 173.9(4) . . ?
C61 O62 Si4 133.9(7) . . ?
C65 O63 Si4 132.8(6) . . ?
C69 O64 Si4 137.0(7) . . ?
Si5 O81 U2 177.9(4) . . ?
C81 O82 Si5 135.6(6) . . ?
C85 O83 Si5 133.3(5) . . ?
C89 O84 Si5 131.6(7) . . ?
Si6 O101 U2 176.2(4) . . ?
C101 O102 Si6 141.0(8) . . ?
C101 O103 Si6 144.8(14) . . ?
C105 O104 Si6 129.2(7) . . ?
C105 O105 Si6 130.7(12) . . ?
C109 O106 Si6 128.5(8) . . ?
C109 O107 Si6 127.5(13) . . ?
U2 O121 U1 89.72(19) . . ?
C121 O121 U1 110.4(5) . . ?
C121 O121 U2 103.6(5) . . ?
C121 O121 C126 107.3(7) . . ?
C126 O121 U1 120.5(5) . . ?
C126 O121 U2 123.5(5) . . ?
U1 O122 U2 87.53(17) . . ?
C127 O122 U1 123.8(6) . . ?
C127 O122 U2 121.1(6) . . ?
C127 O122 C131 106.4(7) . . ?
C131 O122 U1 106.6(5) . . ?
C131 O122 U2 109.6(5) . . ?
U2 N1 U1 118.3(3) . . ?
O2 C1 C2 108.2(10) . . ?
O2 C1 C3 107.5(11) . . ?
O2 C1 C4 111.2(9) . . ?
C2 C1 C3 109.3(13) . . ?
C2 C1 C4 110.4(12) . . ?
C4 C1 C3 110.2(11) . . ?
O3 C5 C6 105.1(12) . . ?
O3 C5 C7 111.5(12) . . ?
O3 C5 C8 108.8(11) . . ?
C7 C5 C6 112.1(12) . . ?
C8 C5 C6 108.3(14) . . ?
C8 C5 C7 110.8(15) . . ?
O4 C9 C10 104.6(10) . . ?
O4 C9 C11 109.8(10) . . ?
O4 C9 C12 111.6(10) . . ?
C10 C9 C11 109.9(12) . . ?
C12 C9 C10 111.4(14) . . ?
C12 C9 C11 109.5(12) . . ?
O22 C21 C22 115.9(12) . . ?
O22 C21 C23 98.9(11) . . ?
O22 C21 C24 112.3(11) . . ?
O23 C21 C22 98.9(12) . . ?
O23 C21 C23 121.3(14) . . ?
O23 C21 C24 107.5(12) . . ?
C22 C21 C23 111.2(13) . . ?
C22 C21 C24 110.9(13) . . ?
C23 C21 C24 106.7(13) . . ?
O24 C25 C26 108.0(16) . . ?
O24 C25 C27 105.9(15) . . ?
O24 C25 C28 109.4(15) . . ?
C27 C25 C26 111.0(15) . . ?
C27 C25 C28 112(3) . . ?
C28 C25 C26 110.7(15) . . ?
O25 C29 C30 103(2) . . ?
O25 C29 C31 107(2) . . ?
O25 C29 C32 109(2) . . ?
C30 C29 C32 115(2) . . ?
C31 C29 C30 115(2) . . ?
C31 C29 C32 108(3) . . ?
O26 C33 C34 113.6(12) . . ?
O26 C33 C35 108.0(13) . . ?
O26 C33 C36 95.0(13) . . ?
O27 C33 C37 113.3(15) . . ?
O27 C33 C38 102.8(13) . . ?
O27 C33 C39 116.8(16) . . ?
C34 C33 C36 112.4(11) . . ?
C35 C33 C34 115.2(17) . . ?
C35 C33 C36 110.8(12) . . ?
C37 C33 C38 99.8(15) . . ?
C39 C33 C37 120(2) . . ?
C39 C33 C38 99.9(15) . . ?
O42 C41 C42 104.8(14) . . ?
O42 C41 C43 89.5(10) . . ?
O43 C41 C42 112.7(12) . . ?
O43 C41 C43 121.5(12) . . ?
C43 C41 C42 107.0(13) . . ?
C44 C41 O42 134.2(15) . . ?
C44 C41 O43 98.0(11) . . ?
C44 C41 C42 110.9(13) . . ?
C44 C41 C43 106.0(14) . . ?
O44 C45 C46 87.8(12) . . ?
O44 C45 C47 132.5(16) . . ?
O44 C45 C48 104.1(13) . . ?
O45 C45 C46 115.9(10) . . ?
O45 C45 C47 100.7(10) . . ?
O45 C45 C48 110.5(8) . . ?
C46 C45 C47 111.0(10) . . ?
C46 C45 C48 109.0(11) . . ?
C47 C45 C48 109.5(10) . . ?
O46 C49 C50 102.2(12) . . ?
O46 C49 C51 123.6(15) . . ?
O46 C49 C52 99.4(16) . . ?
O47 C49 C50 105.0(10) . . ?
O47 C49 C51 108.0(11) . . ?
O47 C49 C52 112.9(10) . . ?
C50 C49 C51 111.3(12) . . ?
C50 C49 C52 110.7(11) . . ?
C52 C49 C51 108.9(11) . . ?
O62 C61 C62 106.8(9) . . ?
O62 C61 C63 103.3(9) . . ?
O62 C61 C64 113.6(10) . . ?
C62 C61 C63 111.1(10) . . ?
C62 C61 C64 113.0(12) . . ?
C63 C61 C64 108.6(10) . . ?
O63 C65 C66 110.7(9) . . ?
O63 C65 C67 104.5(8) . . ?
O63 C65 C68 111.5(9) . . ?
C66 C65 C67 110.4(10) . . ?
C66 C65 C68 110.8(9) . . ?
C67 C65 C68 108.8(10) . . ?
O64 C69 C70 108.2(9) . . ?
O64 C69 C71 111.7(9) . . ?
O64 C69 C72 105.7(9) . . ?
C71 C69 C70 112.3(9) . . ?
C71 C69 C72 109.6(10) . . ?
C72 C69 C70 109.0(10) . . ?
O82 C81 C82 109.9(8) . . ?
O82 C81 C83 107.7(9) . . ?
O82 C81 C84 104.8(9) . . ?
C82 C81 C83 112.6(11) . . ?
C82 C81 C84 112.2(11) . . ?
C83 C81 C84 109.3(9) . . ?
O83 C85 C86 109.7(8) . . ?
O83 C85 C87 110.3(9) . . ?
O83 C85 C88 104.3(8) . . ?
C87 C85 C86 110.3(9) . . ?
C87 C85 C88 112.0(10) . . ?
C88 C85 C86 110.1(10) . . ?
O84 C89 C90 107.3(10) . . ?
O84 C89 C91 107.9(9) . . ?
O84 C89 C92 112.3(8) . . ?
C90 C89 C91 110.8(10) . . ?
C90 C89 C92 110.0(10) . . ?
C91 C89 C92 108.5(11) . . ?
O102 C101 C102 100.0(10) . . ?
O102 C101 C103 103.5(10) . . ?
O102 C101 C104 125.6(10) . . ?
O103 C101 C102 121.1(12) . . ?
O103 C101 C103 116.9(12) . . ?
O103 C101 C104 88.7(10) . . ?
C102 C101 C103 110.1(11) . . ?
C102 C101 C104 108.9(11) . . ?
C103 C101 C104 108.1(10) . . ?
O104 C105 C106 127.1(10) . . ?
O104 C105 C107 101.3(9) . . ?
O104 C105 C108 101.3(8) . . ?
O105 C105 C108 125.9(10) . . ?
C106 C105 O105 86.2(10) . . ?
C106 C105 C108 107.5(10) . . ?
C107 C105 O105 114.8(11) . . ?
C107 C105 C106 109.3(10) . . ?
C107 C105 C108 109.3(10) . . ?
O106 C109 C110 115.4(9) . . ?
O106 C109 C111 99.6(9) . . ?
O106 C109 C112 110.1(9) . . ?
O107 C109 C110 86.8(11) . . ?
O107 C109 C111 124.2(14) . . ?
O107 C109 C112 111.3(12) . . ?
C110 C109 C112 109.3(11) . . ?
C111 C109 C110 110.5(11) . . ?
C111 C109 C112 111.5(10) . . ?
O121 C121 C122 95(3) . . ?
O121 C121 C123 106.2(8) . . ?
C125 C122 C121 118(4) . . ?
C121 C123 C124 100.1(10) . . ?
C126 C124 C123 102.1(10) . . ?
C126 C125 C122 85(4) . . ?
O121 C126 C124 105.4(8) . . ?
O121 C126 C125 113(2) . . ?
O122 C127 C128 105.3(9) . . ?
C129 C128 C127 104.7(12) . . ?
C130 C128 C127 105.6(10) . . ?
C128 C129 C131 102.8(13) . . ?
C131 C130 C128 103.3(12) . . ?
O122 C131 C129 108.9(11) . . ?
C130 C131 O122 104.6(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O121 C121 C122 -131(3) . . . . ?
U1 O121 C121 C123 -151.0(9) . . . . ?
U1 O121 C126 C124 117.7(8) . . . . ?
U1 O121 C126 C125 156(4) . . . . ?
U1 O122 C127 C128 -137.8(7) . . . . ?
U1 O122 C131 C129 126.6(14) . . . . ?
U1 O122 C131 C130 167.2(10) . . . . ?
U2 O121 C121 C122 134(3) . . . . ?
U2 O121 C121 C123 114.1(9) . . . . ?
U2 O121 C126 C124 -129.8(8) . . . . ?
U2 O121 C126 C125 -91(4) . . . . ?
U2 O122 C127 C128 112.0(8) . . . . ?
U2 O122 C131 C129 -140.1(14) . . . . ?
U2 O122 C131 C130 -99.4(11) . . . . ?
Si1 O2 C1 C2 162.2(10) . . . . ?
Si1 O2 C1 C3 -79.8(13) . . . . ?
Si1 O2 C1 C4 40.9(16) . . . . ?
Si1 O3 C5 C6 -174.5(9) . . . . ?
Si1 O3 C5 C7 63.8(16) . . . . ?
Si1 O3 C5 C8 -58.6(17) . . . . ?
Si1 O4 C9 C10 173.7(11) . . . . ?
Si1 O4 C9 C11 -68.4(15) . . . . ?
Si1 O4 C9 C12 53.2(16) . . . . ?
Si2 O22 C21 C22 105.0(18) . . . . ?
Si2 O22 C21 C23 -136.1(16) . . . . ?
Si2 O22 C21 C24 -24(2) . . . . ?
Si2 O23 C21 C22 157(2) . . . . ?
Si2 O23 C21 C23 -81(3) . . . . ?
Si2 O23 C21 C24 42(3) . . . . ?
Si2 O24 C25 C26 155.7(14) . . . . ?
Si2 O24 C25 C27 -85(2) . . . . ?
Si2 O24 C25 C28 35(2) . . . . ?
Si2 O25 C29 C30 27(3) . . . . ?
Si2 O25 C29 C31 149(3) . . . . ?
Si2 O25 C29 C32 -95(4) . . . . ?
Si2 O26 C33 C34 39.3(19) . . . . ?
Si2 O26 C33 C35 -89.8(18) . . . . ?
Si2 O26 C33 C36 156.5(14) . . . . ?
Si2 O27 C33 C37 -57(2) . . . . ?
Si2 O27 C33 C38 -164.3(16) . . . . ?
Si2 O27 C33 C39 88(2) . . . . ?
Si3 O42 C41 C42 -73(2) . . . . ?
Si3 O42 C41 C43 180(100) . . . . ?
Si3 O42 C41 C44 68(3) . . . . ?
Si3 O43 C41 C42 50.0(18) . . . . ?
Si3 O43 C41 C43 -79.0(19) . . . . ?
Si3 O43 C41 C44 166.6(13) . . . . ?
Si3 O44 C45 C46 160(3) . . . . ?
Si3 O44 C45 C47 -83(3) . . . . ?
Si3 O44 C45 C48 51(3) . . . . ?
Si3 O45 C45 C46 81.7(14) . . . . ?
Si3 O45 C45 C47 -158.5(10) . . . . ?
Si3 O45 C45 C48 -42.8(16) . . . . ?
Si3 O46 C49 C50 -169(3) . . . . ?
Si3 O46 C49 C51 -43(4) . . . . ?
Si3 O46 C49 C52 77(3) . . . . ?
Si3 O47 C49 C50 157.8(13) . . . . ?
Si3 O47 C49 C51 -83.3(18) . . . . ?
Si3 O47 C49 C52 37(2) . . . . ?
Si4 O62 C61 C62 -70.0(12) . . . . ?
Si4 O62 C61 C63 172.7(8) . . . . ?
Si4 O62 C61 C64 55.3(14) . . . . ?
Si4 O63 C65 C66 -92.9(11) . . . . ?
Si4 O63 C65 C67 148.2(8) . . . . ?
Si4 O63 C65 C68 30.9(14) . . . . ?
Si4 O64 C69 C70 -44.9(15) . . . . ?
Si4 O64 C69 C71 79.2(13) . . . . ?
Si4 O64 C69 C72 -161.6(9) . . . . ?
Si5 O82 C81 C82 39.5(15) . . . . ?
Si5 O82 C81 C83 -83.5(11) . . . . ?
Si5 O82 C81 C84 160.2(8) . . . . ?
Si5 O83 C85 C86 -42.2(14) . . . . ?
Si5 O83 C85 C87 79.6(12) . . . . ?
Si5 O83 C85 C88 -160.0(8) . . . . ?
Si5 O84 C89 C90 153.6(8) . . . . ?
Si5 O84 C89 C91 -86.9(11) . . . . ?
Si5 O84 C89 C92 32.6(14) . . . . ?
Si6 O102 C101 C102 -115.5(13) . . . . ?
Si6 O102 C101 C103 130.8(12) . . . . ?
Si6 O102 C101 C104 6.5(19) . . . . ?
Si6 O103 C101 C102 47(3) . . . . ?
Si6 O103 C101 C103 -92(3) . . . . ?
Si6 O103 C101 C104 158(2) . . . . ?
Si6 O104 C105 C106 27.1(15) . . . . ?
Si6 O104 C105 C107 152.1(8) . . . . ?
Si6 O104 C105 C108 -95.3(10) . . . . ?
Si6 O105 C105 C106 131.7(19) . . . . ?
Si6 O105 C105 C107 -118.7(17) . . . . ?
Si6 O105 C105 C108 23(3) . . . . ?
Si6 O106 C109 C110 -84.0(14) . . . . ?
Si6 O106 C109 C111 157.7(10) . . . . ?
Si6 O106 C109 C112 40.4(16) . . . . ?
Si6 O107 C109 C110 -148(2) . . . . ?
Si6 O107 C109 C111 100(2) . . . . ?
Si6 O107 C109 C112 -38(3) . . . . ?
O1 Si1 O2 C1 158.1(9) . . . . ?
O1 Si1 O3 C5 87.6(11) . . . . ?
O1 Si1 O4 C9 56.1(11) . . . . ?
O2 Si1 O3 C5 -157.7(11) . . . . ?
O2 Si1 O4 C9 -63.0(11) . . . . ?
O3 Si1 O2 C1 38.5(10) . . . . ?
O3 Si1 O4 C9 -178.8(10) . . . . ?
O4 Si1 O2 C1 -77.6(10) . . . . ?
O4 Si1 O3 C5 -38.4(12) . . . . ?
O21 Si2 O22 C21 -161.9(16) . . . . ?
O21 Si2 O23 C21 147(2) . . . . ?
O21 Si2 O24 C25 -92.9(16) . . . . ?
O21 Si2 O25 C29 49(3) . . . . ?
O21 Si2 O26 C33 -44.9(16) . . . . ?
O21 Si2 O27 C33 84.7(15) . . . . ?
O22 Si2 O24 C25 155.0(16) . . . . ?
O22 Si2 O26 C33 81.8(15) . . . . ?
O23 Si2 O25 C29 -82(3) . . . . ?
O23 Si2 O27 C33 -159.4(14) . . . . ?
O24 Si2 O22 C21 -49.0(18) . . . . ?
O24 Si2 O26 C33 -164.9(13) . . . . ?
O25 Si2 O23 C21 -76(2) . . . . ?
O25 Si2 O27 C33 -42.5(17) . . . . ?
O26 Si2 O22 C21 66.2(18) . . . . ?
O26 Si2 O24 C25 33.2(18) . . . . ?
O27 Si2 O23 C21 35(2) . . . . ?
O27 Si2 O25 C29 165(3) . . . . ?
O41 Si3 O42 C41 165(2) . . . . ?
O41 Si3 O43 C41 59.6(15) . . . . ?
O41 Si3 O44 C45 -4(4) . . . . ?
O41 Si3 O45 C45 92.2(11) . . . . ?
O41 Si3 O46 C49 120(3) . . . . ?
O41 Si3 O47 C49 152.9(14) . . . . ?
O42 Si3 O44 C45 -102(3) . . . . ?
O42 Si3 O46 C49 -146(3) . . . . ?
O43 Si3 O45 C45 -38.4(12) . . . . ?
O43 Si3 O47 C49 -70.6(17) . . . . ?
O44 Si3 O42 C41 -67(2) . . . . ?
O44 Si3 O46 C49 -34(4) . . . . ?
O45 Si3 O43 C41 -179.8(13) . . . . ?
O45 Si3 O47 C49 40.6(17) . . . . ?
O46 Si3 O42 C41 49(3) . . . . ?
O46 Si3 O44 C45 147(3) . . . . ?
O47 Si3 O43 C41 -69.0(14) . . . . ?
O47 Si3 O45 C45 -155.5(10) . . . . ?
O61 Si4 O62 C61 80.1(10) . . . . ?
O61 Si4 O63 C65 157.6(9) . . . . ?
O61 Si4 O64 C69 56.7(12) . . . . ?
O62 Si4 O63 C65 37.2(10) . . . . ?
O62 Si4 O64 C69 -178.6(10) . . . . ?
O63 Si4 O62 C61 -164.6(9) . . . . ?
O63 Si4 O64 C69 -64.5(11) . . . . ?
O64 Si4 O62 C61 -44.8(10) . . . . ?
O64 Si4 O63 C65 -77.0(10) . . . . ?
O81 Si5 O82 C81 51.0(10) . . . . ?
O81 Si5 O83 C85 96.0(10) . . . . ?
O81 Si5 O84 C89 169.9(8) . . . . ?
O82 Si5 O83 C85 -27.9(10) . . . . ?
O82 Si5 O84 C89 -65.9(9) . . . . ?
O83 Si5 O82 C81 174.8(9) . . . . ?
O83 Si5 O84 C89 48.3(9) . . . . ?
O84 Si5 O82 C81 -69.2(10) . . . . ?
O84 Si5 O83 C85 -146.6(9) . . . . ?
O101 Si6 O102 C101 101.1(12) . . . . ?
O101 Si6 O103 C101 -65(3) . . . . ?
O101 Si6 O104 C105 58.8(10) . . . . ?
O101 Si6 O105 C105 -62(2) . . . . ?
O101 Si6 O106 C109 163.1(11) . . . . ?
O101 Si6 O107 C109 -139(2) . . . . ?
O102 Si6 O104 C105 -179.9(8) . . . . ?
O102 Si6 O106 C109 46.8(12) . . . . ?
O103 Si6 O105 C105 72(2) . . . . ?
O103 Si6 O107 C109 91(2) . . . . ?
O104 Si6 O102 C101 -22.7(13) . . . . ?
O104 Si6 O106 C109 -71.3(13) . . . . ?
O105 Si6 O103 C101 166(2) . . . . ?
O105 Si6 O107 C109 -19(3) . . . . ?
O106 Si6 O102 C101 -145.5(12) . . . . ?
O106 Si6 O104 C105 -62.4(10) . . . . ?
O107 Si6 O103 C101 59(3) . . . . ?
O107 Si6 O105 C105 179.0(18) . . . . ?
O121 C121 C122 C125 -34(7) . . . . ?
O121 C121 C123 C124 37.6(15) . . . . ?
O122 C127 C128 C129 30.5(16) . . . . ?
O122 C127 C128 C130 -9.9(15) . . . . ?
C121 O121 C126 C124 -9.7(11) . . . . ?
C121 O121 C126 C125 29(4) . . . . ?
C121 C122 C125 C126 46(7) . . . . ?
C121 C123 C124 C126 -42.5(15) . . . . ?
C122 C125 C126 O121 -41(5) . . . . ?
C123 C124 C126 O121 32.9(14) . . . . ?
C126 O121 C121 C122 2(3) . . . . ?
C126 O121 C121 C123 -18.0(12) . . . . ?
C127 O122 C131 C129 -7.4(16) . . . . ?
C127 O122 C131 C130 33.3(13) . . . . ?
C127 C128 C129 C131 -34(2) . . . . ?
C127 C128 C130 C131 29.9(19) . . . . ?
C128 C129 C131 O122 26(2) . . . . ?
C128 C130 C131 O122 -38.9(18) . . . . ?
C131 O122 C127 C128 -14.0(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 308 electrons were 
found in a volume of 1588Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.45[C4H8O], 0.5[C4H8O] per Asymmetric Unit 
which account for 304 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.412 0.250 169.7 36.6 '0.9 THF'
2 0.000 0.500 0.500 211.4 40.0 '1 THF'
3 0.000 0.500 1.000 211.4 40.0 '1 THF'
4 0.000 0.588 0.750 169.7 36.7 '0.9 THF'
5 0.177 0.044 0.165 11.4 0.0 ?
6 0.177 0.956 0.665 11.4 0.0 ?
7 0.246 0.431 0.269 8.1 0.0 ?
8 0.246 0.569 0.769 8.1 0.0 ?
9 0.254 0.069 0.731 8.1 0.0 ?
10 0.254 0.931 0.231 8.1 0.0 ?
11 0.323 0.456 0.835 11.4 0.0 ?
12 0.323 0.544 0.335 11.4 0.0 ?
13 0.500 0.088 0.750 169.7 36.8 '0.9 THF'
14 0.500 0.000 0.500 211.4 39.9 '1 THF'
15 0.500 1.000 0.000 211.4 39.9 '1 THF'
16 0.500 0.912 0.250 169.7 36.7 '0.9 THF'
17 0.677 0.456 0.665 11.4 0.0 ?
18 0.677 0.544 0.165 11.4 0.0 ?
19 0.746 0.069 0.769 8.1 0.0 ?
20 0.746 0.931 0.269 8.1 0.0 ?
21 0.754 0.431 0.231 8.1 0.0 ?
22 0.754 0.569 0.731 8.1 0.0 ?
23 0.823 0.044 0.335 11.4 0.0 ?
24 0.823 0.956 0.835 11.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-19
_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 3.547
_oxdiff_exptl_absorpt_empirical_full_min 0.299
####################################################################### 
# 
# 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_mk-27_sq
_database_code_depnum_ccdc_archive 'CCDC 2097368'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H86 N4 O6 Si4 U2, 2(C24 H20 B)'
_chemical_formula_sum            'C84 H126 B2 N4 O6 Si4 U2'
_chemical_formula_weight         1897.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H128 B2 N4 O6.5 Si4 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'
B B 0.0090 0.0039 '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                   11.3861(4)
_cell_length_b                   14.4053(6)
_cell_length_c                   15.2365(6)
_cell_angle_alpha                70.121(4)
_cell_angle_beta                 69.828(4)
_cell_angle_gamma                89.220(3)
_cell_volume                     2190.76(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7801
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      72.2210
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.452
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    11.234
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -2 0.0558
-2 1 2 0.0525
1 -1 0 0.0529
-1 1 0 0.0545
-2 2 -1 0.0376
5 -6 3 0.0509
3 -6 5 0.0469
1 4 -5 0.0377
0 -3 5 0.0617
-3 -5 1 0.0586
-5 -3 -5 0.0721
-3 5 -5 0.0302
0 -1 0 0.0572
1 1 1 0.0793
-1 -5 -4 0.0791
0 -5 -2 0.0600

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0005 -0.9995 -1.9995 -0.0295 -0.4141 0.0081
-2.0005 0.9995 1.9995 0.0295 0.4141 -0.0081
1.0000 -0.9997 0.0004 0.1086 -0.1339 -0.0232
-1.0000 0.9997 -0.0004 -0.1086 0.1339 0.0232
-1.9999 1.9994 -1.0007 -0.2881 0.1917 0.0964
4.9994 -5.9984 3.0020 0.8606 -0.4473 -0.2206
2.9987 -5.9989 5.0018 0.9951 -0.0392 -0.1834
1.0018 4.0001 -5.0010 -0.7707 -0.4845 -0.0002
-0.0014 -2.9998 5.0007 0.6693 0.3625 -0.1137
-3.0019 -5.0008 1.0014 0.5852 0.4300 0.3822
-5.0010 -3.0016 -4.9990 -0.0571 0.2412 0.7281
-2.9989 4.9989 -5.0015 -0.8901 0.0332 0.2287
-0.0002 -1.0000 0.0003 0.1050 -0.0060 0.0453
1.0003 1.0003 0.9997 -0.0306 -0.0459 -0.1637
-1.0007 -5.0004 -3.9983 0.2381 -0.2064 0.4947
-0.0008 -5.0001 -1.9983 0.3834 -0.1821 0.3263

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.738
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_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    -79.00  20.00   1.00    7.50    --  -43.13  92.00-126.00   99
  2  ω     32.00  59.00   1.00    7.50    --   43.13 -92.00 120.00   27
  3  ω    109.00 136.00   1.00   30.00    --  103.80  92.00-126.00   27
  4  ω     20.00 104.00   1.00   30.00    --  103.80 -92.00 120.00   84
  5  ω    -66.00  22.00   1.00    7.50    --  -43.13  37.00  60.00   88
  6  ω    -60.00  31.00   1.00    7.50    --  -43.13  37.00 150.00   91
  7  ω     68.00 116.00   1.00    7.50    --   43.13  57.00   0.00   48
  8  ω     29.00  59.00   1.00    7.50    --   43.13  57.00   0.00   30
  9  ω    111.00 178.00   1.00   30.00    --  103.80  77.00 -90.00   67
 10  ω    109.00 136.00   1.00   30.00    --  103.80 111.00-180.00   27
 11  ω     29.00  94.00   1.00   30.00    --  103.80 -77.00 -90.00   65
 12  ω     21.00  74.00   1.00   30.00    --  103.80 -94.00  30.00   53
 13  ω     79.00 175.00   1.00   30.00    --  103.80  61.00  60.00   96
 14  ω     91.00 178.00   1.00   30.00    --  103.80  30.00 -30.00   87
 15  ω     40.00  68.00   1.00   30.00    --  103.80-111.00 -90.00   28
 16  ω     43.00  74.00   1.00   30.00    --  103.80-111.00   0.00   31
 17  ω     56.00 108.00   1.00   30.00    --  103.80-111.00  90.00   52
 18  ω     35.00  70.00   1.00   30.00    --  103.80 -61.00 150.00   35
 19  ω     29.00 107.00   1.00   30.00    --  103.80-111.00-120.00   78
 20  ω    152.00 178.00   1.00   30.00    --  103.80  77.00 -60.00   26
 21  ω    103.00 171.00   1.00   30.00    --  103.80  77.00   0.00   68
 22  ω     83.00 108.00   1.00   30.00    --  103.80-111.00 -90.00   25
 23  ω     31.00  57.00   1.00   30.00    --  103.80-111.00  30.00   26
 24  ω     66.00 108.00   1.00   30.00    --  103.80-111.00  30.00   42
 25  ω    140.00 167.00   1.00   30.00    --  103.80  77.00 120.00   27
;
_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      0.0036122000
_diffrn_orient_matrix_UB_12      -0.1049972000
_diffrn_orient_matrix_UB_13      0.0708532000
_diffrn_orient_matrix_UB_21      -0.1279144000
_diffrn_orient_matrix_UB_22      0.0060375000
_diffrn_orient_matrix_UB_23      0.0760840000
_diffrn_orient_matrix_UB_31      -0.0685027000
_diffrn_orient_matrix_UB_32      -0.0453010000
_diffrn_orient_matrix_UB_33      -0.0499206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7960
_reflns_number_total             9042
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         4.215
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      0.995
_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)+(0.0793P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6250(14)
 0.3750(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C16-C15 \\sim C44-C15 \\sim C44-C43 \\sim C17-C16 \\sim C43-C18 \\sim C18-C17
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C43 \\sim C44: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
5. Others
 Sof(H15C)=Sof(H15D)=Sof(H18C)=Sof(H18D)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H18A)=Sof(H18B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C15(H15C,H15D),
  C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D), C43(H43A,
 H43B), C44(H44A,H44B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
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)
;
_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 0.91239(2) 0.39156(2) 0.09711(2) 0.02637(8) Uani 1 1 d . . . . .
Si1 Si 0.90935(17) 0.20168(13) -0.00379(13) 0.0335(3) Uani 1 1 d . . . . .
Si2 Si 1.12632(17) 0.22708(13) 0.05864(14) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.8511(5) 0.2645(3) 0.2770(3) 0.0385(10) Uani 1 1 d . . . . .
O2 O 0.6795(4) 0.3694(3) 0.1343(3) 0.0333(9) Uani 1 1 d . . . . .
O3 O 0.8234(4) 0.4825(3) 0.2171(3) 0.0334(9) Uani 1 1 d . . . . .
N1 N 0.9851(5) 0.2624(4) 0.0463(4) 0.0340(11) Uani 1 1 d . . . . .
N2 N 1.0807(5) 0.4975(4) 0.0443(4) 0.0314(10) Uani 1 1 d . . . . .
H2 H 1.134787 0.495437 0.074398 0.038 Uiso 1 1 calc R U . . .
C1 C 1.1578(7) 0.2680(6) 0.1532(6) 0.0425(15) Uani 1 1 d . . . . .
H1A H 1.159007 0.340312 0.133518 0.064 Uiso 1 1 calc R U . . .
H1B H 1.239603 0.249350 0.156869 0.064 Uiso 1 1 calc R U . . .
H1C H 1.091450 0.235782 0.218925 0.064 Uiso 1 1 calc R U . . .
C2 C 1.2647(8) 0.2833(7) -0.0591(6) 0.0515(18) Uani 1 1 d . . . . .
H2A H 1.253949 0.264214 -0.112036 0.077 Uiso 1 1 calc R U . . .
H2B H 1.341370 0.259482 -0.048230 0.077 Uiso 1 1 calc R U . . .
H2C H 1.271742 0.355859 -0.079185 0.077 Uiso 1 1 calc R U . . .
C3 C 1.1268(9) 0.0891(6) 0.1068(8) 0.055(2) Uani 1 1 d . . . . .
H3A H 1.056743 0.059682 0.170893 0.083 Uiso 1 1 calc R U . . .
H3B H 1.206593 0.073445 0.116215 0.083 Uiso 1 1 calc R U . . .
H3C H 1.117203 0.061970 0.058403 0.083 Uiso 1 1 calc R U . . .
C4 C 1.0191(8) 0.1631(6) -0.1059(6) 0.0454(16) Uani 1 1 d . . . . .
H4A H 1.083673 0.218681 -0.153288 0.068 Uiso 1 1 calc R U . . .
H4B H 0.971408 0.143996 -0.140957 0.068 Uiso 1 1 calc R U . . .
H4C H 1.059518 0.106398 -0.076679 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8050(7) 0.2827(5) -0.0602(5) 0.0381(14) Uani 1 1 d . . . . .
H5A H 0.749010 0.308874 -0.011363 0.057 Uiso 1 1 calc R U . . .
H5B H 0.754503 0.243610 -0.078961 0.057 Uiso 1 1 calc R U . . .
H5C H 0.856868 0.337996 -0.119917 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8058(8) 0.0860(6) 0.0951(6) 0.0454(16) Uani 1 1 d . . . . .
H6A H 0.855592 0.043516 0.130262 0.068 Uiso 1 1 calc R U . . .
H6B H 0.771886 0.049823 0.063343 0.068 Uiso 1 1 calc R U . . .
H6C H 0.736228 0.104615 0.142934 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8181(9) 0.1557(6) 0.3081(6) 0.0477(18) Uani 1 1 d . . . . .
H7A H 0.725812 0.138855 0.331703 0.057 Uiso 1 1 calc R U . . .
H7B H 0.859107 0.132767 0.251613 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8654(7) 0.1097(5) 0.3902(5) 0.0391(14) Uani 1 1 d . . . . .
H8A H 0.955620 0.100944 0.363572 0.047 Uiso 1 1 calc R U . . .
H8B H 0.816834 0.044207 0.435587 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8460(8) 0.1826(5) 0.4433(5) 0.0434(16) Uani 1 1 d . . . . .
H9A H 0.904214 0.176096 0.480109 0.052 Uiso 1 1 calc R U . . .
H9B H 0.758218 0.173053 0.490933 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8748(9) 0.2819(6) 0.3594(5) 0.0482(18) Uani 1 1 d . . . . .
H10A H 0.819912 0.329815 0.381334 0.058 Uiso 1 1 calc R U . . .
H10B H 0.963796 0.309054 0.337645 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5891(7) 0.2829(5) 0.2067(5) 0.0400(15) Uani 1 1 d . . . . .
H11A H 0.539741 0.296138 0.267900 0.048 Uiso 1 1 calc R U . . .
H11B H 0.633605 0.224044 0.225557 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5048(7) 0.2652(6) 0.1563(6) 0.0434(16) Uani 1 1 d . . . . .
H12A H 0.417356 0.242082 0.204529 0.052 Uiso 1 1 calc R U . . .
H12B H 0.534765 0.215145 0.124928 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5121(7) 0.3674(6) 0.0763(5) 0.0409(15) Uani 1 1 d . . . . .
H13A H 0.543794 0.363860 0.008500 0.049 Uiso 1 1 calc R U . . .
H13B H 0.428199 0.391639 0.088702 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6033(7) 0.4350(6) 0.0871(6) 0.0439(16) Uani 1 1 d . . . . .
H14A H 0.656794 0.482715 0.020696 0.053 Uiso 1 1 calc R U . . .
H14B H 0.557066 0.472690 0.129194 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6915(7) 0.4736(6) 0.2812(6) 0.0448(16) Uani 1 1 d D U . . .
H15A H 0.661830 0.404180 0.327841 0.054 Uiso 0.77(2) 1 calc R U P A 1
H15B H 0.637929 0.493590 0.240246 0.054 Uiso 0.77(2) 1 calc R U P A 1
H15C H 0.649538 0.405404 0.304250 0.054 Uiso 0.23(2) 1 calc R U P A 2
H15D H 0.644831 0.521262 0.245801 0.054 Uiso 0.23(2) 1 calc R U P A 2
C16 C 0.6851(9) 0.5429(10) 0.3396(9) 0.045(3) Uani 0.77(2) 1 d D U P A 1
H16A H 0.664241 0.609047 0.305020 0.054 Uiso 0.77(2) 1 calc R U P A 1
H16B H 0.621509 0.514422 0.408193 0.054 Uiso 0.77(2) 1 calc R U P A 1
C17 C 0.8177(9) 0.5501(10) 0.3417(8) 0.045(2) Uani 0.77(2) 1 d D U P A 1
H17A H 0.827679 0.493098 0.396449 0.054 Uiso 0.77(2) 1 calc R U P A 1
H17B H 0.838665 0.612823 0.349182 0.054 Uiso 0.77(2) 1 calc R U P A 1
C18 C 0.8984(7) 0.5478(6) 0.2387(6) 0.0458(17) Uani 1 1 d D U . . .
H18A H 0.917525 0.615380 0.187178 0.055 Uiso 0.77(2) 1 calc R U P A 1
H18B H 0.978775 0.521291 0.239911 0.055 Uiso 0.77(2) 1 calc R U P A 1
H18C H 0.954142 0.600154 0.176616 0.055 Uiso 0.23(2) 1 calc R U P A 2
H18D H 0.949807 0.509800 0.276345 0.055 Uiso 0.23(2) 1 calc R U P A 2
C43 C 0.794(2) 0.592(2) 0.303(2) 0.044(5) Uani 0.23(2) 1 d D U P A 2
H43A H 0.824499 0.619635 0.343550 0.053 Uiso 0.23(2) 1 calc R U P A 2
H43B H 0.756859 0.643572 0.262050 0.053 Uiso 0.23(2) 1 calc R U P A 2
C44 C 0.700(4) 0.499(3) 0.3689(18) 0.044(6) Uani 0.23(2) 1 d D U P A 2
H44A H 0.618613 0.512896 0.410231 0.053 Uiso 0.23(2) 1 calc R U P A 2
H44B H 0.734857 0.446541 0.411659 0.053 Uiso 0.23(2) 1 calc R U P A 2
C19 C 0.2869(6) 0.1662(4) 0.4376(4) 0.0307(12) Uani 1 1 d . . . . .
C20 C 0.3940(7) 0.1163(5) 0.4308(5) 0.0358(13) Uani 1 1 d . . . . .
H20 H 0.452226 0.132803 0.456860 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4195(7) 0.0436(5) 0.3878(6) 0.0426(15) Uani 1 1 d . . . . .
H21 H 0.494058 0.012228 0.384283 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3354(7) 0.0171(5) 0.3500(5) 0.0389(14) Uani 1 1 d . . . . .
H22 H 0.351950 -0.032194 0.320230 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2281(7) 0.0634(5) 0.3563(5) 0.0376(14) Uani 1 1 d . . . . .
H23 H 0.169969 0.045580 0.330931 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2035(6) 0.1364(5) 0.3996(5) 0.0333(13) Uani 1 1 d . . . . .
H24 H 0.128153 0.166709 0.403518 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1058(6) 0.2522(5) 0.5454(5) 0.0315(12) Uani 1 1 d . . . . .
C26 C 0.0421(7) 0.3377(5) 0.5358(6) 0.0406(15) Uani 1 1 d . . . . .
H26 H 0.087085 0.399699 0.488107 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0831(7) 0.3351(6) 0.5929(6) 0.0458(16) Uani 1 1 d . . . . .
H27 H -0.122476 0.394437 0.583529 0.055 Uiso 1 1 calc R U . . .
C28 C -0.1516(7) 0.2454(6) 0.6642(6) 0.0415(15) Uani 1 1 d . . . . .
H28 H -0.236782 0.243514 0.705242 0.050 Uiso 1 1 calc R U . . .
C29 C -0.0945(7) 0.1599(5) 0.6744(5) 0.0366(14) Uani 1 1 d . . . . .
H29 H -0.140829 0.098094 0.721522 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0313(6) 0.1634(5) 0.6156(5) 0.0333(13) Uani 1 1 d . . . . .
H30 H 0.068310 0.103050 0.623374 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3012(6) 0.3654(5) 0.3898(4) 0.0293(12) Uani 1 1 d . . . . .
C32 C 0.2705(6) 0.3829(5) 0.3049(5) 0.0347(13) Uani 1 1 d . . . . .
H32 H 0.235225 0.328208 0.297041 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2891(7) 0.4766(5) 0.2310(5) 0.0394(14) Uani 1 1 d . . . . .
H33 H 0.264877 0.484901 0.175295 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3435(7) 0.5581(5) 0.2391(5) 0.0404(15) Uani 1 1 d . . . . .
H34 H 0.357248 0.622121 0.188858 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3767(7) 0.5446(5) 0.3207(6) 0.0386(14) Uani 1 1 d . . . . .
H35 H 0.415124 0.599289 0.326390 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3543(7) 0.4504(5) 0.3955(5) 0.0360(13) Uani 1 1 d . . . . .
H36 H 0.375522 0.443283 0.452369 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3384(6) 0.2422(5) 0.5587(5) 0.0312(12) Uani 1 1 d . . . . .
C38 C 0.2864(7) 0.1895(5) 0.6619(5) 0.0359(13) Uani 1 1 d . . . . .
H38 H 0.199410 0.165086 0.691243 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3569(7) 0.1715(6) 0.7230(5) 0.0403(15) Uani 1 1 d . . . . .
H39 H 0.318337 0.133789 0.792467 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4829(7) 0.2082(5) 0.6834(6) 0.0403(15) Uani 1 1 d . . . . .
H40 H 0.531051 0.197137 0.725263 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5376(7) 0.2610(5) 0.5824(6) 0.0396(14) Uani 1 1 d . . . . .
H41 H 0.624076 0.286923 0.554013 0.048 Uiso 1 1 calc R U . . .
C42 C 0.4666(6) 0.2764(5) 0.5220(5) 0.0360(13) Uani 1 1 d . . . . .
H42 H 0.506950 0.311898 0.452279 0.043 Uiso 1 1 calc R U . . .
B1 B 0.2580(7) 0.2568(5) 0.4833(5) 0.0287(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.5083(4) 2_765 ?
U1 Si2 3.4196(18) . ?
U1 O1 2.579(4) . ?
U1 O2 2.513(4) . ?
U1 O3 2.530(4) . ?
U1 N1 2.289(5) . ?
U1 N2 2.179(5) 2_765 ?
U1 N2 2.198(5) . ?
Si1 N1 1.739(5) . ?
Si1 C4 1.876(8) . ?
Si1 C5 1.870(7) . ?
Si1 C6 1.886(7) . ?
Si2 N1 1.732(6) . ?
Si2 C1 1.869(7) . ?
Si2 C2 1.859(9) . ?
Si2 C3 1.870(8) . ?
O1 C7 1.486(8) . ?
O1 C10 1.470(8) . ?
O2 C11 1.466(8) . ?
O2 C14 1.452(8) . ?
O3 C15 1.461(8) . ?
O3 C18 1.466(8) . ?
N2 H2 0.8800 . ?
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 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.478(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.492(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.540(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.533(10) . ?
C15 C44 1.529(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C43 1.547(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.527(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C19 C20 1.398(10) . ?
C19 C24 1.408(9) . ?
C19 B1 1.657(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(10) . ?
C25 C30 1.405(9) . ?
C25 B1 1.653(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(9) . ?
C31 C36 1.414(9) . ?
C31 B1 1.656(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(9) . ?
C37 C42 1.398(10) . ?
C37 B1 1.661(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(10) . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 U1 U1 99.10(3) . 2_765 ?
O1 U1 U1 151.46(11) . 2_765 ?
O1 U1 Si2 79.61(12) . . ?
O2 U1 U1 117.45(11) . 2_765 ?
O2 U1 Si2 128.43(11) . . ?
O2 U1 O1 83.22(16) . . ?
O2 U1 O3 76.83(14) . . ?
O3 U1 U1 92.79(10) . 2_765 ?
O3 U1 Si2 139.33(11) . . ?
O3 U1 O1 71.97(15) . . ?
N1 U1 U1 106.00(14) . 2_765 ?
N1 U1 Si2 27.13(14) . . ?
N1 U1 O1 85.92(17) . . ?
N1 U1 O2 103.91(17) . . ?
N1 U1 O3 157.71(18) . . ?
N2 U1 U1 36.55(14) . 2_765 ?
N2 U1 U1 36.91(13) 2_765 2_765 ?
N2 U1 Si2 83.92(15) . . ?
N2 U1 Si2 111.18(15) 2_765 . ?
N2 U1 O1 167.12(18) 2_765 . ?
N2 U1 O1 115.82(18) . . ?
N2 U1 O2 146.32(18) . . ?
N2 U1 O2 84.43(17) 2_765 . ?
N2 U1 O3 101.60(18) 2_765 . ?
N2 U1 O3 83.00(17) . . ?
N2 U1 N1 104.9(2) . . ?
N2 U1 N1 100.63(19) 2_765 . ?
N2 U1 N2 73.5(2) 2_765 . ?
N1 Si1 C4 114.0(3) . . ?
N1 Si1 C5 111.3(3) . . ?
N1 Si1 C6 111.6(3) . . ?
C4 Si1 C6 106.9(4) . . ?
C5 Si1 C4 105.8(3) . . ?
C5 Si1 C6 106.7(3) . . ?
N1 Si2 U1 37.06(17) . . ?
N1 Si2 C1 111.1(3) . . ?
N1 Si2 C2 113.1(3) . . ?
N1 Si2 C3 113.0(3) . . ?
C1 Si2 U1 76.4(2) . . ?
C1 Si2 C3 104.2(4) . . ?
C2 Si2 U1 112.2(3) . . ?
C2 Si2 C1 105.5(4) . . ?
C2 Si2 C3 109.3(4) . . ?
C3 Si2 U1 136.6(3) . . ?
C7 O1 U1 125.6(4) . . ?
C10 O1 U1 125.3(4) . . ?
C10 O1 C7 107.4(5) . . ?
C11 O2 U1 127.3(4) . . ?
C14 O2 U1 129.3(4) . . ?
C14 O2 C11 103.4(5) . . ?
C15 O3 U1 126.2(4) . . ?
C15 O3 C18 108.7(5) . . ?
C18 O3 U1 124.9(4) . . ?
Si1 N1 U1 124.3(3) . . ?
Si2 N1 U1 115.8(3) . . ?
Si2 N1 Si1 119.9(3) . . ?
U1 N2 U1 106.5(2) 2_765 . ?
U1 N2 H2 126.7 . . ?
U1 N2 H2 126.7 2_765 . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 O1 105.2(6) . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C7 C8 C9 103.7(6) . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C8 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C8 C9 C10 103.3(6) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
O1 C10 C9 106.5(6) . . ?
O1 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O2 C11 H11A 110.5 . . ?
O2 C11 H11B 110.5 . . ?
O2 C11 C12 106.4(5) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C11 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C11 C12 C13 104.2(6) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 104.6(6) . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
O2 C14 C13 105.5(6) . . ?
O2 C14 H14A 110.6 . . ?
O2 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
O3 C15 H15A 110.4 . . ?
O3 C15 H15B 110.4 . . ?
O3 C15 H15C 111.1 . . ?
O3 C15 H15D 111.1 . . ?
O3 C15 C16 106.6(6) . . ?
O3 C15 C44 103.1(15) . . ?
H15A C15 H15B 108.6 . . ?
H15C C15 H15D 109.1 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C44 C15 H15C 111.1 . . ?
C44 C15 H15D 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 C15 103.5(7) . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C16 C17 H17A 111.5 . . ?
C16 C17 H17B 111.5 . . ?
C16 C17 C18 101.6(7) . . ?
H17A C17 H17B 109.3 . . ?
C18 C17 H17A 111.5 . . ?
C18 C17 H17B 111.5 . . ?
O3 C18 C17 105.9(6) . . ?
O3 C18 H18A 110.6 . . ?
O3 C18 H18B 110.6 . . ?
O3 C18 H18C 111.6 . . ?
O3 C18 H18D 111.6 . . ?
O3 C18 C43 101.0(13) . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
H18C C18 H18D 109.4 . . ?
C43 C18 H18C 111.6 . . ?
C43 C18 H18D 111.6 . . ?
C18 C43 H43A 111.8 . . ?
C18 C43 H43B 111.8 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 C18 100(2) . . ?
C44 C43 H43A 111.8 . . ?
C44 C43 H43B 111.8 . . ?
C15 C44 H44A 112.7 . . ?
C15 C44 H44B 112.7 . . ?
C43 C44 C15 95.0(18) . . ?
C43 C44 H44A 112.7 . . ?
C43 C44 H44B 112.7 . . ?
H44A C44 H44B 110.2 . . ?
C20 C19 C24 115.3(6) . . ?
C20 C19 B1 124.1(5) . . ?
C24 C19 B1 120.6(6) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 C19 123.2(6) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 121.9(6) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 B1 122.7(6) . . ?
C30 C25 C26 114.8(6) . . ?
C30 C25 B1 122.4(6) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.8(7) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 118.5 . . ?
C29 C30 C25 123.0(6) . . ?
C29 C30 H30 118.5 . . ?
C32 C31 C36 114.9(6) . . ?
C32 C31 B1 121.4(5) . . ?
C36 C31 B1 123.1(5) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.3(6) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(6) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.5(6) . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C42 114.9(6) . . ?
C38 C37 B1 123.1(6) . . ?
C42 C37 B1 121.9(6) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.6(6) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(7) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 118.4 . . ?
C41 C42 C37 123.2(6) . . ?
C41 C42 H42 118.4 . . ?
C19 B1 C37 106.7(5) . . ?
C25 B1 C19 111.3(5) . . ?
C25 B1 C31 106.8(5) . . ?
C25 B1 C37 110.5(5) . . ?
C31 B1 C19 109.3(5) . . ?
C31 B1 C37 112.2(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 179.1(6) . . . . ?
U1 O1 C7 C8 146.3(5) . . . . ?
U1 O1 C10 C9 -169.5(5) . . . . ?
U1 O2 C11 C12 -137.6(5) . . . . ?
U1 O2 C14 C13 138.8(5) . . . . ?
U1 O3 C15 C16 180.0(6) . . . . ?
U1 O3 C15 C44 152.8(16) . . . . ?
U1 O3 C18 C17 -156.9(6) . . . . ?
U1 O3 C18 C43 172.4(15) . . . . ?
O1 C7 C8 C9 34.7(8) . . . . ?
O2 C11 C12 C13 -24.5(8) . . . . ?
O3 C15 C16 C17 -25.4(12) . . . . ?
O3 C15 C44 C43 48(3) . . . . ?
O3 C18 C43 C44 42(3) . . . . ?
C1 Si2 N1 U1 21.6(4) . . . . ?
C1 Si2 N1 Si1 -159.3(4) . . . . ?
C2 Si2 N1 U1 -96.8(4) . . . . ?
C2 Si2 N1 Si1 82.3(5) . . . . ?
C3 Si2 N1 U1 138.3(4) . . . . ?
C3 Si2 N1 Si1 -42.6(5) . . . . ?
C4 Si1 N1 U1 143.4(4) . . . . ?
C4 Si1 N1 Si2 -35.6(5) . . . . ?
C5 Si1 N1 U1 23.8(5) . . . . ?
C5 Si1 N1 Si2 -155.2(4) . . . . ?
C6 Si1 N1 U1 -95.3(4) . . . . ?
C6 Si1 N1 Si2 85.7(5) . . . . ?
C7 O1 C10 C9 -4.2(9) . . . . ?
C7 C8 C9 C10 -36.8(8) . . . . ?
C8 C9 C10 O1 25.2(9) . . . . ?
C10 O1 C7 C8 -19.0(9) . . . . ?
C11 O2 C14 C13 -38.2(7) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 O2 22.8(8) . . . . ?
C14 O2 C11 C12 39.4(7) . . . . ?
C15 O3 C18 C17 19.1(9) . . . . ?
C15 O3 C18 C43 -11.6(16) . . . . ?
C15 C16 C17 C18 35.7(12) . . . . ?
C16 C17 C18 O3 -34.2(11) . . . . ?
C18 O3 C15 C16 4.0(10) . . . . ?
C18 O3 C15 C44 -23.2(17) . . . . ?
C18 C43 C44 C15 -54(3) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C19 C24 C23 -1.3(9) . . . . ?
C20 C19 B1 C25 -144.3(6) . . . . ?
C20 C19 B1 C31 98.0(7) . . . . ?
C20 C19 B1 C37 -23.6(8) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C22 C23 C24 C19 0.6(10) . . . . ?
C24 C19 C20 C21 1.4(10) . . . . ?
C24 C19 B1 C25 37.6(8) . . . . ?
C24 C19 B1 C31 -80.2(7) . . . . ?
C24 C19 B1 C37 158.2(6) . . . . ?
C25 C26 C27 C28 0.5(12) . . . . ?
C26 C25 C30 C29 -2.4(9) . . . . ?
C26 C25 B1 C19 -136.8(6) . . . . ?
C26 C25 B1 C31 -17.6(8) . . . . ?
C26 C25 B1 C37 104.8(7) . . . . ?
C26 C27 C28 C29 -2.2(11) . . . . ?
C27 C28 C29 C30 1.5(10) . . . . ?
C28 C29 C30 C25 0.9(10) . . . . ?
C30 C25 C26 C27 1.7(10) . . . . ?
C30 C25 B1 C19 46.5(7) . . . . ?
C30 C25 B1 C31 165.7(5) . . . . ?
C30 C25 B1 C37 -71.9(7) . . . . ?
C31 C32 C33 C34 1.4(11) . . . . ?
C32 C31 C36 C35 -1.2(10) . . . . ?
C32 C31 B1 C19 45.1(8) . . . . ?
C32 C31 B1 C25 -75.4(7) . . . . ?
C32 C31 B1 C37 163.4(6) . . . . ?
C32 C33 C34 C35 -0.6(11) . . . . ?
C33 C34 C35 C36 -1.1(11) . . . . ?
C34 C35 C36 C31 2.1(11) . . . . ?
C36 C31 C32 C33 -0.5(10) . . . . ?
C36 C31 B1 C19 -144.4(6) . . . . ?
C36 C31 B1 C25 95.1(7) . . . . ?
C36 C31 B1 C37 -26.2(8) . . . . ?
C37 C38 C39 C40 1.7(11) . . . . ?
C38 C37 C42 C41 -0.8(10) . . . . ?
C38 C37 B1 C19 -93.8(7) . . . . ?
C38 C37 B1 C25 27.3(8) . . . . ?
C38 C37 B1 C31 146.4(6) . . . . ?
C38 C39 C40 C41 -1.2(11) . . . . ?
C39 C40 C41 C42 -0.2(11) . . . . ?
C40 C41 C42 C37 1.3(11) . . . . ?
C42 C37 C38 C39 -0.7(10) . . . . ?
C42 C37 B1 C19 81.7(7) . . . . ?
C42 C37 B1 C25 -157.2(6) . . . . ?
C42 C37 B1 C31 -38.1(8) . . . . ?
B1 C19 C20 C21 -176.8(6) . . . . ?
B1 C19 C24 C23 177.0(6) . . . . ?
B1 C25 C26 C27 -175.2(6) . . . . ?
B1 C25 C30 C29 174.5(6) . . . . ?
B1 C31 C32 C33 170.7(6) . . . . ?
B1 C31 C36 C35 -172.3(6) . . . . ?
B1 C37 C38 C39 175.1(6) . . . . ?
B1 C37 C42 C41 -176.7(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 151 30 '0.8 THF'

_platon_squeeze_void_probe_radius 1.20
_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 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_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 0.6250(14) 16172 2725 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3750(14) 0 2725 nmt 0.9715 -0.0224 0.0574 0.0285 -1.0001 0.0017 0.9835
-0.0121 -0.9703

_twin_special_details            
;
Component 2 rotated by -179.9400° 
around [0.89 0.01 0.45] (reciprocal) or [1.00 -0.01 0.03] (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_mk-218
_database_code_depnum_ccdc_archive 'CCDC 2097369'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H68 N3 O8 U2, 3(C24 H20 B)'
_chemical_formula_sum            'C104 H128 B3 N3 O8 U2'
_chemical_formula_weight         2056.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H128 B3 N3 O8 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'
B B 0.0090 0.0039 '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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.5736(3)
_cell_length_b                   13.29349(9)
_cell_length_c                   24.4177(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.7065(10)
_cell_angle_gamma                90
_cell_volume                     9194.26(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63894
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8200
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   0.587
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    10.289
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0369
-1 0 0 0.0210
-2 -1 -1 0.0659
-2 -1 1 0.0646
-1 -2 -1 0.0769
1 0 -2 0.0971
1 -1 -2 0.0779
-1 -2 1 0.0783
-1 2 2 0.0622
1 2 -1 0.0705
-1 -2 2 0.0779
1 -2 -2 0.0707
2 -1 -1 0.0647
18 3 -3 0.0535

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -0.0000 -0.0000 0.0541 0.0006 -0.0053
-1.0000 0.0000 0.0000 -0.0541 -0.0006 0.0053
-2.0001 -1.0000 -0.9999 -0.1374 -0.0694 -0.1000
-2.0001 -1.0000 1.0000 -0.0884 -0.1328 0.0045
-1.0002 -2.0000 -0.9999 -0.0879 -0.1688 -0.1638
1.0000 -0.0000 -2.0000 0.0052 0.0640 -0.1099
0.9999 -1.0000 -2.0000 0.0005 -0.0360 -0.1683
-1.0001 -2.0000 1.0001 -0.0389 -0.2322 -0.0592
-0.9998 2.0000 1.9999 0.0041 0.1359 0.2267
1.0001 2.0000 -1.0001 0.0389 0.2322 0.0592
-1.0001 -2.0000 2.0000 -0.0144 -0.2639 -0.0069
0.9998 -2.0000 -1.9999 -0.0041 -0.1359 -0.2267
1.9999 -1.0000 -1.0000 0.0791 -0.0671 -0.1214
18.0003 3.0000 -3.0002 0.9148 0.4056 -0.0775

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115292
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.142
_diffrn_reflns_theta_min         3.120
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -61.00   1.00    5.00    --  -41.04-150.00 158.00   52
  2  ω    -68.00 -43.00   1.00    5.00    --  -41.04 122.00  41.00   25
  3  ω    -85.00 -60.00   1.00    5.00    --  -41.04 150.00-156.00   25
  4  ω     36.00  61.00   1.00    5.00    --   41.04-122.00 -39.00   25
  5  ω     76.00 101.00   1.00    5.00    --   41.04-150.00 158.00   25
  6  ω     60.00  85.00   1.00   20.00    --  112.00-150.00 158.00   25
  7  ω     50.00  75.00   1.00   20.00    --  112.00-122.00 -39.00   25
  8  ω     92.00 125.00   1.00   20.00    --  112.00 150.00-156.00   33
  9  ω    109.00 153.00   1.00   20.00    --  112.00 122.00  41.00   44
 10  ω   -109.00 -14.00   1.00    5.00    --  -41.04 -57.00  60.00   95
 11  ω   -109.00 -17.00   1.00    5.00    --  -41.04 -38.00 150.00   92
 12  ω    -87.00  -8.00   1.00    5.00    --  -41.04 125.00 -60.00   79
 13  ω    -28.00  62.00   1.00    5.00    --   41.04 -38.00  90.00   90
 14  ω     11.00  74.00   1.00    5.00    --   41.04 -99.00-120.00   63
 15  ω    109.00 135.00   1.00   20.00    --  112.00  30.00  90.00   26
 16  ω     37.00  98.00   1.00   20.00    --  112.00-111.00-120.00   61
 17  ω     86.00 175.00   1.00   20.00    --  112.00  45.00  30.00   89
 18  ω    106.00 136.00   1.00   20.00    --  112.00 -45.00 120.00   30
 19  ω    116.00 176.00   1.00   20.00    --  112.00 111.00  30.00   60
 20  ω     66.00 109.00   1.00   20.00    --  112.00-111.00  60.00   43
 21  ω     37.00 105.00   1.00   20.00    --  112.00-111.00-150.00   68
 22  ω     56.00  81.00   1.00   20.00    --  112.00 -77.00 150.00   25
 23  ω     87.00 112.00   1.00   20.00    --  112.00 -77.00 150.00   25
 24  ω     54.00  90.00   1.00   20.00    --  112.00 -45.00 120.00   36
 25  ω     87.00 151.00   1.00   20.00    --  112.00  30.00-180.00   64
 26  ω     40.00 108.00   1.00   20.00    --  112.00-111.00 150.00   68
 27  ω    133.00 174.00   1.00   20.00    --  112.00 111.00-180.00   41
 28  ω     36.00  85.00   1.00   20.00    --  112.00 -94.00  60.00   49
 29  ω    106.00 178.00   1.00   20.00    --  112.00  77.00-150.00   72
 30  ω     80.00 122.00   1.00   20.00    --  112.00 178.00-150.00   42
 31  ω     86.00 114.00   1.00   20.00    --  112.00  45.00   0.00   28
 32  ω    123.00 178.00   1.00   20.00    --  112.00  45.00   0.00   55
 33  ω     36.00 109.00   1.00   20.00    --  112.00-111.00 -30.00   73
 34  ω     81.00 107.00   1.00   20.00    --  112.00 -94.00 -30.00   26
 35  ω     68.00 109.00   1.00   20.00    --  112.00-111.00 -90.00   41
 36  ω    105.00 146.00   1.00   20.00    --  112.00  77.00 -60.00   41
 37  ω     62.00 109.00   1.00   20.00    --  112.00-111.00 120.00   47
 38  ω     52.00  81.00   1.00   20.00    --  112.00 -94.00  30.00   29
 39  ω     79.00 137.00   1.00   20.00    --  112.00 -61.00 -90.00   58
 40  ω    110.00 173.00   1.00   20.00    --  112.00 111.00 -90.00   63
 41  ω     90.00 174.00   1.00   20.00    --  112.00  61.00  90.00   84
 42  ω     47.00  72.00   1.00   20.00    --  112.00 -61.00-150.00   25
 43  ω    106.00 140.00   1.00   20.00    --  112.00 -61.00-150.00   34
 44  ω     61.00  86.00   1.00   20.00    --  112.00-111.00-180.00   25
 45  ω    124.00 153.00   1.00   20.00    --  112.00  61.00 -30.00   29
;
_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      0.0541305000
_diffrn_orient_matrix_UB_12      0.0046252000
_diffrn_orient_matrix_UB_13      0.0244882000
_diffrn_orient_matrix_UB_21      0.0005895000
_diffrn_orient_matrix_UB_22      0.0999581000
_diffrn_orient_matrix_UB_23      -0.0317010000
_diffrn_orient_matrix_UB_31      -0.0053277000
_diffrn_orient_matrix_UB_32      0.0584105000
_diffrn_orient_matrix_UB_33      0.0522870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18009
_reflns_number_total             19118
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.967
_refine_diff_density_min         -2.698
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         19118
_refine_ls_number_restraints     1969
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.070
_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)+(0.0328P)²+17.0380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
2. Restrained distances
 C30-C29 \\sim C33-C29 \\sim C31-C30 \\sim C34-C33 \\sim C32-C31 \\sim C35-C34
\\sim C45-C44 \\sim C49-C48
 \\sim C46-C45 \\sim C50-C49 \\sim C47-C46 \\sim C50-C47 \\sim C16-C12 \\sim
C13-C12 \\sim C14-C13 \\sim C17-
 C16 \\sim C15-C14 \\sim C18-C17 \\sim C8-C7 \\sim C8-C11 \\sim C9-C10 \\sim
C6-C5 \\sim C11-C10 \\sim C7-C6 ~
 C22-C21 \\sim C24-C23 \\sim C21-C20 \\sim C23-C20 \\sim C20-C19 \\sim C37-C36
\\sim C41-C40 \\sim C38-C37
 \\sim C42-C41 \\sim C43-C42 \\sim C39-C38
 with sigma of 0.02
 O6-C29 \\sim O6-C32 \\sim O6-C35 \\sim O8-C47 \\sim O8-C48 \\sim O8-C44 \\sim
O3-C15 \\sim O3-C18 \\sim O3-
 C12 \\sim O2-C9 \\sim O2-C5 \\sim O2-C8 \\sim O4-C22 \\sim O4-C24 \\sim O4-C19
\\sim O7-C40 \\sim O7-C36 \\sim O7-
 C39 \\sim O7-C43
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H12C)=Sof(H12D)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=1-FVAR(2)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Sof(H29C)=Sof(H29D)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=1-FVAR(3)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(H20C)=Sof(H20D)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 1-FVAR(4)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 FVAR(4)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=1-FVAR(5)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(5)
 Sof(H8BC)=Sof(H8BD)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=1-FVAR(6)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H8AA)=Sof(H8AB)=FVAR(6)
 Fixed X: U1(0.20508) U2(0.32015)
 Fixed Y: U1(0.53156) U2(0.54191)
 Fixed Z: U1(0.735129) U2(0.758301)
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), C1(H1A,H1B), C2(H2C,H2D), C3(H3C,H3D), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C12(H12C,H12D), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C20(H20C,H20D), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C29(H29C,H29D),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C47(H47C,H47D),
  C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B)
5.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
  C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C106(H106), C107(H107), C108(H108), C109(H109), C110(H110),
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C118(H118),
 C119(H119), C120(H120), C121(H121), C122(H122)
;
_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 0.205080 0.531560 0.735129 0.02059(3) Uani 1 1 d . . . . .
U2 U 0.320150 0.541910 0.758301 0.02732(4) Uani 1 1 d . . . . .
O1 O 0.14297(9) 0.64944(19) 0.68994(10) 0.0314(5) Uani 1 1 d . . . . .
O2 O 0.16602(12) 0.4418(2) 0.64420(11) 0.0464(7) Uani 1 1 d D . . . .
O3 O 0.16667(8) 0.38565(18) 0.76447(10) 0.0295(5) Uani 1 1 d D . . . .
O4 O 0.17582(9) 0.59010(18) 0.81560(10) 0.0314(5) Uani 1 1 d D . . . .
O5 O 0.33863(10) 0.4541(2) 0.67633(11) 0.0359(5) Uani 1 1 d . . . . .
O6 O 0.37628(10) 0.6711(2) 0.74465(13) 0.0477(7) Uani 1 1 d D . . . .
O7 O 0.35201(12) 0.5788(3) 0.86297(12) 0.0498(7) Uani 1 1 d D . . . .
O8 O 0.37939(10) 0.4035(2) 0.79816(11) 0.0414(6) Uani 1 1 d D . . . .
N1 N 0.26731(10) 0.4535(2) 0.76744(12) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.26361(12) 0.6624(2) 0.77606(14) 0.0361(6) Uani 1 1 d . . . . .
H2A H 0.260344 0.719801 0.754965 0.043 Uiso 1 1 calc R U . . .
H2B H 0.267353 0.675767 0.813651 0.043 Uiso 1 1 calc R U . . .
N3 N 0.25426(11) 0.5864(3) 0.67537(13) 0.0343(6) Uani 1 1 d . . . . .
H3A H 0.251698 0.547767 0.643876 0.041 Uiso 1 1 calc R U . . .
H3B H 0.252079 0.653152 0.666636 0.041 Uiso 1 1 calc R U . . .
C1 C 0.14739(15) 0.7423(3) 0.65857(19) 0.0425(9) Uani 1 1 d . . . . .
H1A H 0.168454 0.731470 0.634091 0.051 Uiso 1 1 calc R U . . .
H1B H 0.160028 0.798158 0.685385 0.051 Uiso 1 1 calc R U . . .
C2 C 0.09764(15) 0.7644(3) 0.62278(19) 0.0420(8) Uani 1 1 d . . . . .
H2C H 0.088867 0.723527 0.587388 0.050 Uiso 1 1 calc R U . . .
H2D H 0.093424 0.836570 0.612611 0.050 Uiso 1 1 calc R U . . .
C3 C 0.06915(14) 0.7340(3) 0.66333(17) 0.0393(8) Uani 1 1 d . . . . .
H3C H 0.071742 0.784963 0.693640 0.047 Uiso 1 1 calc R U . . .
H3D H 0.035438 0.723636 0.642478 0.047 Uiso 1 1 calc R U . . .
C4 C 0.09265(13) 0.6366(3) 0.68767(17) 0.0367(7) Uani 1 1 d . . . . .
H4A H 0.089416 0.624634 0.726387 0.044 Uiso 1 1 calc R U . . .
H4B H 0.078500 0.579205 0.662782 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1399(5) 0.4891(9) 0.5894(4) 0.048(3) Uani 0.519(17) 1 d D . P A 1
H5A H 0.157555 0.546664 0.579906 0.057 Uiso 0.519(17) 1 calc R U P A 1
H5B H 0.108217 0.512109 0.590044 0.057 Uiso 0.519(17) 1 calc R U P A 1
C6 C 0.1367(4) 0.4035(8) 0.5484(3) 0.053(2) Uani 0.519(17) 1 d D . P A 1
H6A H 0.167707 0.387546 0.542614 0.063 Uiso 0.519(17) 1 calc R U P A 1
H6B H 0.113338 0.416784 0.510954 0.063 Uiso 0.519(17) 1 calc R U P A 1
C7 C 0.1203(6) 0.3218(13) 0.5815(5) 0.069(3) Uani 0.519(17) 1 d D . P A 1
H7A H 0.089076 0.336663 0.587060 0.083 Uiso 0.519(17) 1 calc R U P A 1
H7B H 0.119823 0.254454 0.563975 0.083 Uiso 0.519(17) 1 calc R U P A 1
C8 C 0.15993(18) 0.3337(3) 0.63529(19) 0.0497(9) Uani 1 1 d D . . . .
H8AA H 0.151952 0.301600 0.667917 0.060 Uiso 0.519(17) 1 calc R U P A 1
H8AB H 0.189182 0.302632 0.631083 0.060 Uiso 0.519(17) 1 calc R U P A 1
H8BC H 0.147846 0.301667 0.664903 0.060 Uiso 0.481(17) 1 calc R U P A 2
H8BD H 0.189705 0.300500 0.634473 0.060 Uiso 0.481(17) 1 calc R U P A 2
C9 C 0.1558(4) 0.4920(10) 0.5870(4) 0.047(3) Uani 0.481(17) 1 d D . P A 2
H9A H 0.181865 0.482035 0.569590 0.057 Uiso 0.481(17) 1 calc R U P A 2
H9B H 0.150011 0.564971 0.589687 0.057 Uiso 0.481(17) 1 calc R U P A 2
C10 C 0.1117(5) 0.4374(11) 0.5540(4) 0.069(3) Uani 0.481(17) 1 d D . P A 2
H10A H 0.107194 0.439973 0.512285 0.083 Uiso 0.481(17) 1 calc R U P A 2
H10B H 0.083227 0.464052 0.562643 0.083 Uiso 0.481(17) 1 calc R U P A 2
C11 C 0.1241(10) 0.3320(15) 0.5780(8) 0.109(9) Uani 0.481(17) 1 d D . P A 2
H11A H 0.095148 0.298231 0.581243 0.131 Uiso 0.481(17) 1 calc R U P A 2
H11B H 0.136576 0.292410 0.551178 0.131 Uiso 0.481(17) 1 calc R U P A 2
C12 C 0.11508(13) 0.3769(3) 0.75214(19) 0.0403(8) Uani 1 1 d D . . . .
H12A H 0.098989 0.394225 0.711812 0.048 Uiso 0.778(16) 1 calc R U P B 1
H12B H 0.103172 0.421330 0.777431 0.048 Uiso 0.778(16) 1 calc R U P B 1
H12C H 0.100030 0.382768 0.710450 0.048 Uiso 0.222(16) 1 calc R U P B 2
H12D H 0.103037 0.431947 0.771374 0.048 Uiso 0.222(16) 1 calc R U P B 2
C13 C 0.1075(3) 0.2667(5) 0.7640(6) 0.0473(18) Uani 0.778(16) 1 d D . P B 1
H13A H 0.105851 0.224235 0.730126 0.057 Uiso 0.778(16) 1 calc R U P B 1
H13B H 0.078460 0.257169 0.775740 0.057 Uiso 0.778(16) 1 calc R U P B 1
C14 C 0.1520(2) 0.2433(5) 0.8133(4) 0.050(2) Uani 0.778(16) 1 d D . P B 1
H14A H 0.149881 0.272286 0.849807 0.061 Uiso 0.778(16) 1 calc R U P B 1
H14B H 0.157607 0.170009 0.817911 0.061 Uiso 0.778(16) 1 calc R U P B 1
C15 C 0.1898(3) 0.2949(6) 0.7926(5) 0.043(2) Uani 0.778(16) 1 d D . P B 1
H15A H 0.217547 0.311813 0.825047 0.051 Uiso 0.778(16) 1 calc R U P B 1
H15B H 0.200013 0.251606 0.765382 0.051 Uiso 0.778(16) 1 calc R U P B 1
C16 C 0.1028(10) 0.2771(18) 0.773(2) 0.056(9) Uani 0.222(16) 1 d D . P B 2
H16A H 0.075547 0.245505 0.744793 0.067 Uiso 0.222(16) 1 calc R U P B 2
H16B H 0.095813 0.283645 0.810110 0.067 Uiso 0.222(16) 1 calc R U P B 2
C17 C 0.1478(6) 0.2189(12) 0.7789(11) 0.036(4) Uani 0.222(16) 1 d D . P B 2
H17A H 0.151355 0.163355 0.806767 0.044 Uiso 0.222(16) 1 calc R U P B 2
H17B H 0.148849 0.191049 0.741623 0.044 Uiso 0.222(16) 1 calc R U P B 2
C18 C 0.1853(8) 0.2978(15) 0.8000(13) 0.028(3) Uani 0.222(16) 1 d D . P B 2
H18A H 0.189895 0.312651 0.840984 0.034 Uiso 0.222(16) 1 calc R U P B 2
H18B H 0.215799 0.275953 0.794720 0.034 Uiso 0.222(16) 1 calc R U P B 2
C19 C 0.16622(16) 0.6956(3) 0.82558(17) 0.0427(8) Uani 1 1 d D . . . .
H19A H 0.131975 0.706950 0.818915 0.051 Uiso 1 1 calc R U . . .
H19B H 0.177732 0.740635 0.800194 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1928(2) 0.7133(4) 0.88713(18) 0.0548(11) Uani 1 1 d D . . . .
H20A H 0.179001 0.769667 0.903474 0.066 Uiso 0.916(12) 1 calc R U P C 1
H20B H 0.226555 0.727328 0.891786 0.066 Uiso 0.916(12) 1 calc R U P C 1
H20C H 0.170393 0.730872 0.908967 0.066 Uiso 0.084(12) 1 calc R U P C 2
H20D H 0.214966 0.770181 0.890078 0.066 Uiso 0.084(12) 1 calc R U P C 2
C21 C 0.1863(3) 0.6144(4) 0.9141(2) 0.072(2) Uani 0.916(12) 1 d D . P C 1
H21A H 0.156306 0.613939 0.924516 0.087 Uiso 0.916(12) 1 calc R U P C 1
H21B H 0.212707 0.601992 0.949006 0.087 Uiso 0.916(12) 1 calc R U P C 1
C22 C 0.1855(3) 0.5350(4) 0.86888(19) 0.0495(16) Uani 0.916(12) 1 d D . P C 1
H22A H 0.216256 0.500080 0.877224 0.059 Uiso 0.916(12) 1 calc R U P C 1
H22B H 0.160465 0.484649 0.867253 0.059 Uiso 0.916(12) 1 calc R U P C 1
C23 C 0.2197(16) 0.620(2) 0.9118(17) 0.040(6) Uani 0.084(12) 1 d D . P C 2
H23A H 0.223687 0.611094 0.953184 0.048 Uiso 0.084(12) 1 calc R U P C 2
H23B H 0.250343 0.613279 0.903297 0.048 Uiso 0.084(12) 1 calc R U P C 2
C24 C 0.181(2) 0.555(4) 0.8742(9) 0.033(4) Uani 0.084(12) 1 d D . P C 2
H24A H 0.189979 0.483201 0.878259 0.040 Uiso 0.084(12) 1 calc R U P C 2
H24B H 0.151137 0.564038 0.884259 0.040 Uiso 0.084(12) 1 calc R U P C 2
C25 C 0.34006(15) 0.4955(3) 0.62167(16) 0.0402(8) Uani 1 1 d . . . . .
H25A H 0.372320 0.490583 0.617533 0.048 Uiso 1 1 calc R U . . .
H25B H 0.330361 0.567035 0.618468 0.048 Uiso 1 1 calc R U . . .
C26 C 0.30557(17) 0.4326(3) 0.57611(17) 0.0452(9) Uani 1 1 d . . . . .
H26A H 0.321435 0.403798 0.549074 0.054 Uiso 1 1 calc R U . . .
H26B H 0.278571 0.474078 0.554374 0.054 Uiso 1 1 calc R U . . .
C27 C 0.28892(16) 0.3492(3) 0.60866(17) 0.0442(8) Uani 1 1 d . . . . .
H27A H 0.257114 0.364044 0.612324 0.053 Uiso 1 1 calc R U . . .
H27B H 0.288174 0.283471 0.589386 0.053 Uiso 1 1 calc R U . . .
C28 C 0.32524(18) 0.3499(3) 0.66584(17) 0.0462(9) Uani 1 1 d . . . . .
H28A H 0.311831 0.323634 0.695785 0.055 Uiso 1 1 calc R U . . .
H28B H 0.352823 0.308208 0.665138 0.055 Uiso 1 1 calc R U . . .
C29 C 0.36759(16) 0.7581(3) 0.7074(2) 0.0485(10) Uani 1 1 d D . . . .
H29A H 0.364040 0.819841 0.728476 0.058 Uiso 0.671(17) 1 calc R U P D 1
H29B H 0.339002 0.748770 0.674725 0.058 Uiso 0.671(17) 1 calc R U P D 1
H29C H 0.368884 0.820074 0.730301 0.058 Uiso 0.329(17) 1 calc R U P D 2
H29D H 0.335803 0.753280 0.679727 0.058 Uiso 0.329(17) 1 calc R U P D 2
C30 C 0.4123(4) 0.7622(16) 0.6876(7) 0.064(4) Uani 0.671(17) 1 d D . P D 1
H30A H 0.404885 0.743025 0.646804 0.077 Uiso 0.671(17) 1 calc R U P D 1
H30B H 0.425516 0.831189 0.692124 0.077 Uiso 0.671(17) 1 calc R U P D 1
C31 C 0.4475(4) 0.6893(11) 0.7242(6) 0.070(4) Uani 0.671(17) 1 d D . P D 1
H31A H 0.448401 0.625049 0.704038 0.084 Uiso 0.671(17) 1 calc R U P D 1
H31B H 0.479669 0.718432 0.736988 0.084 Uiso 0.671(17) 1 calc R U P D 1
C32 C 0.4269(2) 0.6767(7) 0.7722(3) 0.0468(18) Uani 0.671(17) 1 d D . P D 1
H32A H 0.438561 0.614244 0.793763 0.056 Uiso 0.671(17) 1 calc R U P D 1
H32B H 0.434737 0.734648 0.798696 0.056 Uiso 0.671(17) 1 calc R U P D 1
C33 C 0.4045(8) 0.762(3) 0.6762(12) 0.052(4) Uani 0.329(17) 1 d D . P D 2
H33A H 0.410993 0.832151 0.666821 0.062 Uiso 0.329(17) 1 calc R U P D 2
H33B H 0.395363 0.721490 0.640736 0.062 Uiso 0.329(17) 1 calc R U P D 2
C34 C 0.4458(8) 0.7168(16) 0.7206(12) 0.052(4) Uani 0.329(17) 1 d D . P D 2
H34A H 0.460432 0.766459 0.750680 0.062 Uiso 0.329(17) 1 calc R U P D 2
H34B H 0.470016 0.692284 0.703010 0.062 Uiso 0.329(17) 1 calc R U P D 2
C35 C 0.4242(5) 0.6295(13) 0.7452(10) 0.057(5) Uani 0.329(17) 1 d D . P D 2
H35A H 0.421002 0.568758 0.720976 0.069 Uiso 0.329(17) 1 calc R U P D 2
H35B H 0.443386 0.612968 0.784577 0.069 Uiso 0.329(17) 1 calc R U P D 2
C36 C 0.3257(3) 0.5483(7) 0.9051(3) 0.060(2) Uani 0.733(14) 1 d D . P E 1
H36A H 0.296619 0.588592 0.899766 0.072 Uiso 0.733(14) 1 calc R U P E 1
H36B H 0.317355 0.476004 0.901445 0.072 Uiso 0.733(14) 1 calc R U P E 1
C37 C 0.3609(5) 0.5704(11) 0.9617(4) 0.063(3) Uani 0.733(14) 1 d D . P E 1
H37A H 0.345009 0.583138 0.991611 0.075 Uiso 0.733(14) 1 calc R U P E 1
H37B H 0.383538 0.514197 0.974050 0.075 Uiso 0.733(14) 1 calc R U P E 1
C38 C 0.3850(8) 0.6630(11) 0.9494(5) 0.080(4) Uani 0.733(14) 1 d D . P E 1
H38A H 0.415756 0.673702 0.978474 0.096 Uiso 0.733(14) 1 calc R U P E 1
H38B H 0.365048 0.723426 0.947286 0.096 Uiso 0.733(14) 1 calc R U P E 1
C39 C 0.3914(3) 0.6374(9) 0.8917(4) 0.069(3) Uani 0.733(14) 1 d D . P E 1
H39A H 0.392775 0.699465 0.869903 0.082 Uiso 0.733(14) 1 calc R U P E 1
H39B H 0.420937 0.599015 0.896457 0.082 Uiso 0.733(14) 1 calc R U P E 1
C40 C 0.3609(10) 0.5127(12) 0.9113(6) 0.063(6) Uani 0.267(14) 1 d D . P E 2
H40A H 0.391177 0.476955 0.916532 0.075 Uiso 0.267(14) 1 calc R U P E 2
H40B H 0.335356 0.462008 0.905301 0.075 Uiso 0.267(14) 1 calc R U P E 2
C41 C 0.363(2) 0.575(3) 0.9635(13) 0.085(13) Uani 0.267(14) 1 d D . P E 2
H41A H 0.332491 0.572233 0.973088 0.102 Uiso 0.267(14) 1 calc R U P E 2
H41B H 0.388541 0.552549 0.996884 0.102 Uiso 0.267(14) 1 calc R U P E 2
C42 C 0.372(2) 0.680(3) 0.9457(14) 0.079(13) Uani 0.267(14) 1 d D . P E 2
H42A H 0.401724 0.706029 0.971915 0.094 Uiso 0.267(14) 1 calc R U P E 2
H42B H 0.345934 0.725042 0.947378 0.094 Uiso 0.267(14) 1 calc R U P E 2
C43 C 0.3759(9) 0.6758(13) 0.8857(10) 0.057(5) Uani 0.267(14) 1 d D . P E 2
H43A H 0.359672 0.733685 0.862862 0.069 Uiso 0.267(14) 1 calc R U P E 2
H43B H 0.409373 0.675342 0.885505 0.069 Uiso 0.267(14) 1 calc R U P E 2
C44 C 0.3714(4) 0.3386(6) 0.8428(4) 0.0538(19) Uani 0.690(13) 1 d D . P F 1
H44A H 0.337265 0.325628 0.835958 0.065 Uiso 0.690(13) 1 calc R U P F 1
H44B H 0.383938 0.370296 0.880875 0.065 Uiso 0.690(13) 1 calc R U P F 1
C45 C 0.3974(2) 0.2417(5) 0.8396(3) 0.0452(17) Uani 0.690(13) 1 d D . P F 1
H45A H 0.375362 0.184023 0.831179 0.054 Uiso 0.690(13) 1 calc R U P F 1
H45B H 0.422094 0.228797 0.876037 0.054 Uiso 0.690(13) 1 calc R U P F 1
C46 C 0.4194(3) 0.2582(6) 0.7913(3) 0.0529(19) Uani 0.690(13) 1 d D . P F 1
H46A H 0.399642 0.227532 0.755434 0.064 Uiso 0.690(13) 1 calc R U P F 1
H46B H 0.451343 0.228077 0.800795 0.064 Uiso 0.690(13) 1 calc R U P F 1
C47 C 0.42205(16) 0.3755(4) 0.7848(2) 0.0544(10) Uani 1 1 d D . . . .
H47A H 0.450446 0.404375 0.812336 0.065 Uiso 0.690(13) 1 calc R U P F 1
H47B H 0.421242 0.395250 0.745432 0.065 Uiso 0.690(13) 1 calc R U P F 1
H47C H 0.448369 0.406472 0.814631 0.065 Uiso 0.310(13) 1 calc R U P F 2
H47D H 0.421023 0.409838 0.748480 0.065 Uiso 0.310(13) 1 calc R U P F 2
C48 C 0.3795(6) 0.3117(10) 0.8319(8) 0.044(3) Uani 0.310(13) 1 d D . P F 2
H48A H 0.347011 0.294515 0.832055 0.053 Uiso 0.310(13) 1 calc R U P F 2
H48B H 0.399090 0.321649 0.871826 0.053 Uiso 0.310(13) 1 calc R U P F 2
C49 C 0.3997(5) 0.2297(12) 0.8041(10) 0.052(4) Uani 0.310(13) 1 d D . P F 2
H49A H 0.374227 0.197463 0.773667 0.063 Uiso 0.310(13) 1 calc R U P F 2
H49B H 0.414401 0.177777 0.832715 0.063 Uiso 0.310(13) 1 calc R U P F 2
C50 C 0.4360(6) 0.2731(10) 0.7788(9) 0.060(3) Uani 0.310(13) 1 d D . P F 2
H50A H 0.468741 0.258392 0.801776 0.072 Uiso 0.310(13) 1 calc R U P F 2
H50B H 0.431136 0.253141 0.738458 0.072 Uiso 0.310(13) 1 calc R U P F 2
C51 C -0.11475(11) 0.4883(2) 0.64741(13) 0.0229(5) Uani 1 1 d . . . . .
C52 C -0.12871(13) 0.4619(3) 0.69582(14) 0.0277(6) Uani 1 1 d . . . . .
H52 H -0.105041 0.444588 0.729975 0.033 Uiso 1 1 calc R U . . .
C53 C -0.17583(14) 0.4599(3) 0.69588(17) 0.0352(7) Uani 1 1 d . . . . .
H53 H -0.183503 0.441895 0.729793 0.042 Uiso 1 1 calc R U . . .
C54 C -0.21153(13) 0.4839(3) 0.64708(16) 0.0351(7) Uani 1 1 d . . . . .
H54 H -0.243644 0.482696 0.647097 0.042 Uiso 1 1 calc R U . . .
C55 C -0.19934(12) 0.5099(3) 0.59786(15) 0.0322(7) Uani 1 1 d . . . . .
H55 H -0.223244 0.526312 0.563752 0.039 Uiso 1 1 calc R U . . .
C56 C -0.15192(12) 0.5118(3) 0.59879(14) 0.0267(6) Uani 1 1 d . . . . .
H56 H -0.144464 0.530030 0.564764 0.032 Uiso 1 1 calc R U . . .
C57 C -0.04875(11) 0.3792(2) 0.61852(13) 0.0222(5) Uani 1 1 d . . . . .
C58 C -0.08353(13) 0.3254(3) 0.57862(15) 0.0323(7) Uani 1 1 d . . . . .
H58 H -0.115195 0.348766 0.569044 0.039 Uiso 1 1 calc R U . . .
C59 C -0.07358(14) 0.2384(3) 0.55217(17) 0.0376(8) Uani 1 1 d . . . . .
H59 H -0.098212 0.204717 0.524582 0.045 Uiso 1 1 calc R U . . .
C60 C -0.02840(14) 0.2012(3) 0.56585(15) 0.0336(7) Uani 1 1 d . . . . .
H60 H -0.021609 0.141632 0.548256 0.040 Uiso 1 1 calc R U . . .
C61 C 0.00684(13) 0.2515(3) 0.60533(15) 0.0326(7) Uani 1 1 d . . . . .
H61 H 0.038237 0.226469 0.615252 0.039 Uiso 1 1 calc R U . . .
C62 C -0.00320(12) 0.3388(3) 0.63086(14) 0.0276(6) Uani 1 1 d . . . . .
H62 H 0.021875 0.372552 0.657779 0.033 Uiso 1 1 calc R U . . .
C63 C -0.02404(11) 0.4987(2) 0.71156(13) 0.0212(5) Uani 1 1 d . . . . .
C64 C -0.01341(12) 0.4163(2) 0.74930(13) 0.0257(6) Uani 1 1 d . . . . .
H64 H -0.025578 0.352077 0.735492 0.031 Uiso 1 1 calc R U . . .
C65 C 0.01401(12) 0.4245(3) 0.80574(14) 0.0292(6) Uani 1 1 d . . . . .
H65 H 0.019998 0.366678 0.829621 0.035 Uiso 1 1 calc R U . . .
C66 C 0.03273(12) 0.5170(3) 0.82739(14) 0.0290(6) Uani 1 1 d . . . . .
H66 H 0.051735 0.523099 0.865895 0.035 Uiso 1 1 calc R U . . .
C67 C 0.02314(12) 0.6002(3) 0.79178(14) 0.0276(6) Uani 1 1 d . . . . .
H67 H 0.035605 0.664080 0.805915 0.033 Uiso 1 1 calc R U . . .
C68 C -0.00473(11) 0.5907(2) 0.73523(13) 0.0234(5) Uani 1 1 d . . . . .
H68 H -0.010878 0.649027 0.711769 0.028 Uiso 1 1 calc R U . . .
C69 C -0.04951(11) 0.5778(2) 0.60502(12) 0.0221(5) Uani 1 1 d . . . . .
C70 C -0.07077(12) 0.6726(2) 0.60307(13) 0.0258(6) Uani 1 1 d . . . . .
H70 H -0.091697 0.683338 0.625622 0.031 Uiso 1 1 calc R U . . .
C71 C -0.06267(13) 0.7517(3) 0.56965(14) 0.0292(6) Uani 1 1 d . . . . .
H71 H -0.077918 0.814535 0.569833 0.035 Uiso 1 1 calc R U . . .
C72 C -0.03235(14) 0.7389(3) 0.53609(15) 0.0334(7) Uani 1 1 d . . . . .
H72 H -0.026624 0.792458 0.513217 0.040 Uiso 1 1 calc R U . . .
C73 C -0.01048(15) 0.6459(3) 0.53657(15) 0.0360(7) Uani 1 1 d . . . . .
H73 H 0.010405 0.635792 0.513908 0.043 Uiso 1 1 calc R U . . .
C74 C -0.01916(13) 0.5678(3) 0.57018(14) 0.0289(6) Uani 1 1 d . . . . .
H74 H -0.003954 0.504979 0.569602 0.035 Uiso 1 1 calc R U . . .
B1 B -0.05916(13) 0.4864(3) 0.64596(15) 0.0223(5) Uani 1 1 d . . . . .
C75 C 0.16443(12) 0.9984(2) 0.59104(14) 0.0282(6) Uani 1 1 d . . . . .
C76 C 0.15212(14) 1.0191(3) 0.64124(16) 0.0338(7) Uani 1 1 d . . . . .
H76 H 0.176590 1.024910 0.676177 0.041 Uiso 1 1 calc R U . . .
C77 C 0.10531(15) 1.0315(3) 0.6420(2) 0.0414(8) Uani 1 1 d . . . . .
H77 H 0.098585 1.045265 0.677070 0.050 Uiso 1 1 calc R U . . .
C78 C 0.06889(15) 1.0237(3) 0.5920(2) 0.0420(8) Uani 1 1 d . . . . .
H78 H 0.037024 1.031284 0.592324 0.050 Uiso 1 1 calc R U . . .
C79 C 0.07959(14) 1.0045(3) 0.54131(18) 0.0385(7) Uani 1 1 d . . . . .
H79 H 0.054957 1.000139 0.506438 0.046 Uiso 1 1 calc R U . . .
C80 C 0.12629(13) 0.9916(3) 0.54135(16) 0.0332(7) Uani 1 1 d . . . . .
H80 H 0.132615 0.977576 0.506115 0.040 Uiso 1 1 calc R U . . .
C81 C 0.22771(13) 1.0743(3) 0.54216(14) 0.0295(6) Uani 1 1 d . . . . .
C82 C 0.19603(17) 1.1523(4) 0.5209(2) 0.0590(13) Uani 1 1 d . . . . .
H82 H 0.168863 1.157855 0.534081 0.071 Uiso 1 1 calc R U . . .
C83 C 0.20231(19) 1.2229(5) 0.4812(2) 0.0686(15) Uani 1 1 d . . . . .
H83 H 0.179054 1.273173 0.467098 0.082 Uiso 1 1 calc R U . . .
C84 C 0.24154(18) 1.2199(4) 0.46245(18) 0.0496(9) Uani 1 1 d . . . . .
H84 H 0.246009 1.267772 0.435566 0.059 Uiso 1 1 calc R U . . .
C85 C 0.2741(2) 1.1467(4) 0.4833(2) 0.0557(11) Uani 1 1 d . . . . .
H85 H 0.302011 1.144065 0.471399 0.067 Uiso 1 1 calc R U . . .
C86 C 0.26706(17) 1.0755(3) 0.5219(2) 0.0500(10) Uani 1 1 d . . . . .
H86 H 0.290400 1.025015 0.535037 0.060 Uiso 1 1 calc R U . . .
C87 C 0.25343(12) 1.0137(3) 0.65392(14) 0.0295(6) Uani 1 1 d . . . . .
C88 C 0.26257(15) 1.1117(3) 0.67538(16) 0.0401(8) Uani 1 1 d . . . . .
H88 H 0.253483 1.166570 0.649621 0.048 Uiso 1 1 calc R U . . .
C89 C 0.28441(18) 1.1321(4) 0.73283(18) 0.0486(9) Uani 1 1 d . . . . .
H89 H 0.288767 1.199761 0.745809 0.058 Uiso 1 1 calc R U . . .
C90 C 0.29992(16) 1.0532(4) 0.77140(17) 0.0455(8) Uani 1 1 d . . . . .
H90 H 0.315825 1.066584 0.810402 0.055 Uiso 1 1 calc R U . . .
C91 C 0.29185(16) 0.9562(3) 0.75215(17) 0.0428(8) Uani 1 1 d . . . . .
H91 H 0.301797 0.901765 0.778019 0.051 Uiso 1 1 calc R U . . .
C92 C 0.26905(14) 0.9372(3) 0.69461(15) 0.0363(7) Uani 1 1 d . . . . .
H92 H 0.263838 0.869233 0.682395 0.044 Uiso 1 1 calc R U . . .
C93 C 0.23320(13) 0.8772(3) 0.57028(13) 0.0303(6) Uani 1 1 d . . . . .
C94 C 0.20023(15) 0.8018(3) 0.54831(14) 0.0347(7) Uani 1 1 d . . . . .
H94 H 0.168225 0.812958 0.547056 0.042 Uiso 1 1 calc R U . . .
C95 C 0.21248(18) 0.7098(3) 0.52791(16) 0.0443(8) Uani 1 1 d . . . . .
H95 H 0.188939 0.660244 0.513373 0.053 Uiso 1 1 calc R U . . .
C96 C 0.2587(2) 0.6914(3) 0.52899(17) 0.0509(9) Uani 1 1 d . . . . .
H96 H 0.266840 0.631035 0.513298 0.061 Uiso 1 1 calc R U . . .
C97 C 0.29299(19) 0.7621(3) 0.55322(18) 0.0486(9) Uani 1 1 d . . . . .
H97 H 0.325111 0.749195 0.555688 0.058 Uiso 1 1 calc R U . . .
C98 C 0.28030(15) 0.8521(3) 0.57396(16) 0.0383(7) Uani 1 1 d . . . . .
H98 H 0.304477 0.898822 0.591381 0.046 Uiso 1 1 calc R U . . .
B2 B 0.21968(14) 0.9902(3) 0.58910(16) 0.0280(6) Uani 1 1 d . . . . .
C99 C 0.41360(12) 0.3755(3) 0.51643(14) 0.0297(6) Uani 1 1 d . . . . .
C100 C 0.37512(13) 0.3412(3) 0.47148(15) 0.0350(7) Uani 1 1 d . . . . .
H100 H 0.373322 0.271585 0.462217 0.042 Uiso 1 1 calc R U . . .
C101 C 0.33989(14) 0.4043(4) 0.44028(16) 0.0409(7) Uani 1 1 d . . . . .
H101 H 0.314565 0.377682 0.410481 0.049 Uiso 1 1 calc R U . . .
C102 C 0.34146(15) 0.5065(4) 0.45242(18) 0.0444(8) Uani 1 1 d . . . . .
H102 H 0.317237 0.550013 0.431245 0.053 Uiso 1 1 calc R U . . .
C103 C 0.37880(15) 0.5441(3) 0.49581(19) 0.0417(8) Uani 1 1 d . . . . .
H103 H 0.380478 0.613997 0.504379 0.050 Uiso 1 1 calc R U . . .
C104 C 0.41389(14) 0.4792(3) 0.52685(17) 0.0339(7) Uani 1 1 d . . . . .
H104 H 0.439172 0.506570 0.556442 0.041 Uiso 1 1 calc R U . . .
C105 C 0.49602(13) 0.3595(3) 0.60007(14) 0.0296(6) Uani 1 1 d . . . . .
C106 C 0.48518(15) 0.3925(3) 0.64949(16) 0.0403(8) Uani 1 1 d . . . . .
H106 H 0.454993 0.377076 0.653719 0.048 Uiso 1 1 calc R U . . .
C107 C 0.51676(18) 0.4466(3) 0.69236(18) 0.0473(9) Uani 1 1 d . . . . .
H107 H 0.507776 0.468128 0.724840 0.057 Uiso 1 1 calc R U . . .
C108 C 0.56116(19) 0.4695(3) 0.68811(19) 0.0497(10) Uani 1 1 d . . . . .
H108 H 0.582938 0.506064 0.717574 0.060 Uiso 1 1 calc R U . . .
C109 C 0.57341(17) 0.4383(4) 0.64033(19) 0.0508(10) Uani 1 1 d . . . . .
H109 H 0.603714 0.453837 0.636522 0.061 Uiso 1 1 calc R U . . .
C110 C 0.54130(14) 0.3840(3) 0.59778(16) 0.0393(8) Uani 1 1 d . . . . .
H110 H 0.550672 0.362485 0.565573 0.047 Uiso 1 1 calc R U . . .
C111 C 0.47797(12) 0.2520(3) 0.50112(14) 0.0280(6) Uani 1 1 d . . . . .
C112 C 0.49650(14) 0.3166(3) 0.46723(15) 0.0342(7) Uani 1 1 d . . . . .
H112 H 0.495152 0.387213 0.472679 0.041 Uiso 1 1 calc R U . . .
C113 C 0.51669(14) 0.2810(3) 0.42606(16) 0.0369(7) Uani 1 1 d . . . . .
H113 H 0.529532 0.327046 0.404761 0.044 Uiso 1 1 calc R U . . .
C114 C 0.51810(15) 0.1785(3) 0.41606(16) 0.0394(8) Uani 1 1 d . . . . .
H114 H 0.532568 0.153799 0.388679 0.047 Uiso 1 1 calc R U . . .
C115 C 0.49827(16) 0.1131(3) 0.44632(17) 0.0422(9) Uani 1 1 d . . . . .
H115 H 0.497800 0.042986 0.438744 0.051 Uiso 1 1 calc R U . . .
C116 C 0.47885(15) 0.1498(3) 0.48811(16) 0.0353(7) Uani 1 1 d . . . . .
H116 H 0.465612 0.103212 0.508670 0.042 Uiso 1 1 calc R U . . .
C117 C 0.43636(13) 0.2087(3) 0.58425(14) 0.0297(6) Uani 1 1 d . . . . .
C118 C 0.46826(14) 0.1388(3) 0.61766(16) 0.0363(7) Uani 1 1 d . . . . .
H118 H 0.500345 0.141954 0.617642 0.044 Uiso 1 1 calc R U . . .
C119 C 0.45531(16) 0.0657(3) 0.65055(17) 0.0409(8) Uani 1 1 d . . . . .
H119 H 0.478218 0.019905 0.672127 0.049 Uiso 1 1 calc R U . . .
C120 C 0.40897(17) 0.0594(3) 0.65202(18) 0.0427(8) Uani 1 1 d . . . . .
H120 H 0.399953 0.010336 0.675155 0.051 Uiso 1 1 calc R U . . .
C121 C 0.37611(17) 0.1252(3) 0.6195(2) 0.0475(10) Uani 1 1 d . . . . .
H121 H 0.344108 0.121213 0.619814 0.057 Uiso 1 1 calc R U . . .
C122 C 0.38987(15) 0.1981(3) 0.58586(18) 0.0398(8) Uani 1 1 d . . . . .
H122 H 0.366519 0.241943 0.563251 0.048 Uiso 1 1 calc R U . . .
B3 B 0.45580(14) 0.2983(3) 0.55028(16) 0.0290(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.28827(3) . ?
U1 O1 2.425(2) . ?
U1 O2 2.493(3) . ?
U1 O3 2.456(2) . ?
U1 O4 2.488(2) . ?
U1 N1 2.062(3) . ?
U1 N2 2.455(3) . ?
U1 N3 2.449(3) . ?
U2 O5 2.509(2) . ?
U2 O6 2.477(3) . ?
U2 O7 2.505(3) . ?
U2 O8 2.534(3) . ?
U2 N1 2.018(3) . ?
U2 N2 2.443(3) . ?
U2 N3 2.445(3) . ?
O1 C1 1.478(4) . ?
O1 C4 1.483(4) . ?
O2 C5 1.480(9) . ?
O2 C8 1.457(5) . ?
O2 C9 1.499(9) . ?
O3 C12 1.472(4) . ?
O3 C15 1.457(6) . ?
O3 C18 1.465(14) . ?
O4 C19 1.465(4) . ?
O4 C22 1.448(5) . ?
O4 C24 1.469(15) . ?
O5 C25 1.456(4) . ?
O5 C28 1.444(5) . ?
O6 C29 1.447(5) . ?
O6 C32 1.456(6) . ?
O6 C35 1.518(11) . ?
O7 C36 1.513(7) . ?
O7 C39 1.408(7) . ?
O7 C40 1.435(12) . ?
O7 C43 1.498(13) . ?
O8 C44 1.462(7) . ?
O8 C47 1.440(5) . ?
O8 C48 1.470(11) . ?
C1 C2 1.509(6) . ?
C2 C3 1.527(6) . ?
C3 C4 1.508(5) . ?
C5 C6 1.501(11) . ?
C6 C7 1.516(12) . ?
C7 C8 1.497(11) . ?
C8 C11 1.493(12) . ?
C9 C10 1.508(12) . ?
C10 C11 1.523(13) . ?
C12 C13 1.522(7) . ?
C12 C16 1.502(14) . ?
C13 C14 1.537(10) . ?
C14 C15 1.516(9) . ?
C16 C17 1.512(14) . ?
C17 C18 1.506(14) . ?
C19 C20 1.501(5) . ?
C20 C21 1.508(7) . ?
C20 C23 1.505(14) . ?
C21 C22 1.522(7) . ?
C23 C24 1.513(15) . ?
C25 C26 1.525(6) . ?
C26 C27 1.525(6) . ?
C27 C28 1.497(6) . ?
C29 C30 1.535(9) . ?
C29 C33 1.501(13) . ?
C30 C31 1.512(10) . ?
C31 C32 1.478(10) . ?
C33 C34 1.508(13) . ?
C34 C35 1.528(13) . ?
C36 C37 1.500(11) . ?
C37 C38 1.496(10) . ?
C38 C39 1.512(9) . ?
C40 C41 1.509(14) . ?
C41 C42 1.502(14) . ?
C42 C43 1.504(14) . ?
C44 C45 1.514(8) . ?
C45 C46 1.516(8) . ?
C46 C47 1.572(8) . ?
C47 C50 1.441(12) . ?
C48 C49 1.496(12) . ?
C49 C50 1.498(13) . ?
C51 C52 1.404(4) . ?
C51 C56 1.402(4) . ?
C51 B1 1.655(5) . ?
C52 C53 1.394(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.394(5) . ?
C55 C56 1.396(5) . ?
C57 C58 1.394(5) . ?
C57 C62 1.400(4) . ?
C57 B1 1.641(4) . ?
C58 C59 1.396(5) . ?
C59 C60 1.373(6) . ?
C60 C61 1.373(5) . ?
C61 C62 1.390(5) . ?
C63 C64 1.407(4) . ?
C63 C68 1.402(4) . ?
C63 B1 1.648(4) . ?
C64 C65 1.388(5) . ?
C65 C66 1.390(5) . ?
C66 C67 1.385(5) . ?
C67 C68 1.396(4) . ?
C69 C70 1.403(4) . ?
C69 C74 1.409(4) . ?
C69 B1 1.650(4) . ?
C70 C71 1.394(5) . ?
C71 C72 1.388(5) . ?
C72 C73 1.393(5) . ?
C73 C74 1.393(5) . ?
C75 C76 1.402(5) . ?
C75 C80 1.402(5) . ?
C75 B2 1.652(5) . ?
C76 C77 1.400(6) . ?
C77 C78 1.381(6) . ?
C78 C79 1.387(6) . ?
C79 C80 1.391(6) . ?
C81 C82 1.393(6) . ?
C81 C86 1.390(5) . ?
C81 B2 1.666(5) . ?
C82 C83 1.400(6) . ?
C83 C84 1.364(7) . ?
C84 C85 1.362(7) . ?
C85 C86 1.393(6) . ?
C87 C88 1.401(5) . ?
C87 C92 1.404(5) . ?
C87 B2 1.640(5) . ?
C88 C89 1.392(5) . ?
C89 C90 1.396(7) . ?
C90 C91 1.370(6) . ?
C91 C92 1.396(5) . ?
C93 C94 1.393(5) . ?
C93 C98 1.409(5) . ?
C93 B2 1.654(5) . ?
C94 C95 1.406(5) . ?
C95 C96 1.381(7) . ?
C96 C97 1.384(7) . ?
C97 C98 1.393(6) . ?
C99 C100 1.411(5) . ?
C99 C104 1.401(5) . ?
C99 B3 1.643(5) . ?
C100 C101 1.383(6) . ?
C101 C102 1.388(7) . ?
C102 C103 1.386(6) . ?
C103 C104 1.394(5) . ?
C105 C106 1.405(5) . ?
C105 C110 1.394(5) . ?
C105 B3 1.650(5) . ?
C106 C107 1.387(6) . ?
C107 C108 1.380(7) . ?
C108 C109 1.381(6) . ?
C109 C110 1.391(6) . ?
C111 C112 1.409(5) . ?
C111 C116 1.396(5) . ?
C111 B3 1.644(5) . ?
C112 C113 1.391(5) . ?
C113 C114 1.387(6) . ?
C114 C115 1.377(6) . ?
C115 C116 1.395(5) . ?
C117 C118 1.406(5) . ?
C117 C122 1.394(5) . ?
C117 B3 1.647(5) . ?
C118 C119 1.383(5) . ?
C119 C120 1.384(6) . ?
C120 C121 1.377(6) . ?
C121 C122 1.404(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U2 131.47(6) . . ?
O1 U1 O2 78.91(10) . . ?
O1 U1 O3 106.84(8) . . ?
O1 U1 O4 76.55(8) . . ?
O1 U1 N2 94.62(10) . . ?
O1 U1 N3 92.19(9) . . ?
O2 U1 U2 111.40(8) . . ?
O3 U1 U2 121.69(5) . . ?
O3 U1 O2 75.34(9) . . ?
O3 U1 O4 73.84(8) . . ?
O4 U1 U2 115.38(6) . . ?
O4 U1 O2 132.51(10) . . ?
N1 U1 U2 35.84(8) . . ?
N1 U1 O1 167.21(10) . . ?
N1 U1 O2 103.54(11) . . ?
N1 U1 O3 85.86(9) . . ?
N1 U1 O4 109.26(10) . . ?
N1 U1 N2 75.72(11) . . ?
N1 U1 N3 76.13(11) . . ?
N2 U1 U2 47.67(7) . . ?
N2 U1 O2 142.55(11) . . ?
N2 U1 O3 140.52(10) . . ?
N2 U1 O4 79.72(9) . . ?
N3 U1 U2 47.74(7) . . ?
N3 U1 O2 79.31(11) . . ?
N3 U1 O3 144.36(10) . . ?
N3 U1 O4 141.09(10) . . ?
N3 U1 N2 63.98(11) . . ?
O5 U2 U1 107.17(7) . . ?
O5 U2 O8 71.54(9) . . ?
O6 U2 U1 134.94(7) . . ?
O6 U2 O5 84.67(10) . . ?
O6 U2 O7 86.07(10) . . ?
O6 U2 O8 98.00(10) . . ?
O7 U2 U1 104.53(8) . . ?
O7 U2 O5 143.18(10) . . ?
O7 U2 O8 74.61(10) . . ?
O8 U2 U1 127.06(7) . . ?
N1 U2 U1 36.75(8) . . ?
N1 U2 O5 99.82(10) . . ?
N1 U2 O6 171.42(11) . . ?
N1 U2 O7 94.43(11) . . ?
N1 U2 O8 90.38(10) . . ?
N1 U2 N2 76.75(11) . . ?
N1 U2 N3 76.96(11) . . ?
N2 U2 U1 47.98(7) . . ?
N2 U2 O5 139.80(10) . . ?
N2 U2 O6 95.09(11) . . ?
N2 U2 O7 76.49(11) . . ?
N2 U2 O8 147.24(10) . . ?
N2 U2 N3 64.21(11) . . ?
N3 U2 U1 47.83(7) . . ?
N3 U2 O5 75.91(10) . . ?
N3 U2 O6 97.24(10) . . ?
N3 U2 O7 140.71(11) . . ?
N3 U2 O8 142.39(10) . . ?
C1 O1 U1 127.4(2) . . ?
C1 O1 C4 108.3(3) . . ?
C4 O1 U1 124.3(2) . . ?
C5 O2 U1 126.1(5) . . ?
C8 O2 U1 127.7(2) . . ?
C8 O2 C5 105.9(5) . . ?
C8 O2 C9 108.5(6) . . ?
C9 O2 U1 122.3(5) . . ?
C12 O3 U1 122.8(2) . . ?
C15 O3 U1 126.7(3) . . ?
C15 O3 C12 110.4(3) . . ?
C18 O3 U1 132.5(9) . . ?
C18 O3 C12 104.5(9) . . ?
C19 O4 U1 124.0(2) . . ?
C19 O4 C24 96(2) . . ?
C22 O4 U1 121.9(3) . . ?
C22 O4 C19 109.4(3) . . ?
C24 O4 U1 135(3) . . ?
C25 O5 U2 128.8(2) . . ?
C28 O5 U2 118.5(2) . . ?
C28 O5 C25 106.2(3) . . ?
C29 O6 U2 129.3(3) . . ?
C29 O6 C32 102.9(4) . . ?
C29 O6 C35 107.1(6) . . ?
C32 O6 U2 127.8(3) . . ?
C35 O6 U2 114.0(6) . . ?
C36 O7 U2 121.7(3) . . ?
C39 O7 U2 129.2(4) . . ?
C39 O7 C36 108.8(5) . . ?
C40 O7 U2 130.2(7) . . ?
C40 O7 C43 105.5(12) . . ?
C43 O7 U2 123.0(10) . . ?
C44 O8 U2 118.2(4) . . ?
C47 O8 U2 130.9(2) . . ?
C47 O8 C44 110.9(5) . . ?
C47 O8 C48 92.9(7) . . ?
C48 O8 U2 135.0(7) . . ?
U2 N1 U1 107.41(12) . . ?
U2 N2 U1 84.36(9) . . ?
U2 N3 U1 84.43(9) . . ?
O1 C1 C2 104.3(3) . . ?
C1 C2 C3 101.6(3) . . ?
C4 C3 C2 101.8(3) . . ?
O1 C4 C3 105.0(3) . . ?
O2 C5 C6 101.4(8) . . ?
C5 C6 C7 99.0(10) . . ?
C8 C7 C6 95.8(8) . . ?
O2 C8 C7 105.5(7) . . ?
O2 C8 C11 100.3(8) . . ?
O2 C9 C10 101.2(8) . . ?
C9 C10 C11 99.3(12) . . ?
C8 C11 C10 112.0(11) . . ?
O3 C12 C13 103.7(4) . . ?
O3 C12 C16 109.8(10) . . ?
C12 C13 C14 101.8(6) . . ?
C15 C14 C13 101.2(6) . . ?
O3 C15 C14 103.9(5) . . ?
C12 C16 C17 101.0(13) . . ?
C18 C17 C16 103(2) . . ?
O3 C18 C17 103.7(13) . . ?
O4 C19 C20 104.2(3) . . ?
C19 C20 C21 101.8(4) . . ?
C19 C20 C23 109.6(16) . . ?
C20 C21 C22 105.3(4) . . ?
O4 C22 C21 105.1(4) . . ?
C20 C23 C24 90(3) . . ?
O4 C24 C23 105(3) . . ?
O5 C25 C26 105.8(3) . . ?
C25 C26 C27 105.5(3) . . ?
C28 C27 C26 103.3(4) . . ?
O5 C28 C27 104.9(3) . . ?
O6 C29 C30 102.3(6) . . ?
O6 C29 C33 108.9(10) . . ?
C31 C30 C29 107.5(8) . . ?
C32 C31 C30 99.8(8) . . ?
O6 C32 C31 104.1(7) . . ?
C29 C33 C34 100.2(14) . . ?
C33 C34 C35 104.0(17) . . ?
O6 C35 C34 102.4(12) . . ?
C37 C36 O7 102.6(6) . . ?
C38 C37 C36 102.7(10) . . ?
C37 C38 C39 101.3(9) . . ?
O7 C39 C38 106.4(8) . . ?
O7 C40 C41 108.1(19) . . ?
C42 C41 C40 103(2) . . ?
C41 C42 C43 109(2) . . ?
O7 C43 C42 103.3(19) . . ?
O8 C44 C45 105.6(5) . . ?
C44 C45 C46 104.8(5) . . ?
C45 C46 C47 105.5(5) . . ?
O8 C47 C46 99.3(5) . . ?
O8 C47 C50 124.1(8) . . ?
O8 C48 C49 106.7(11) . . ?
C48 C49 C50 109.4(13) . . ?
C47 C50 C49 93.6(11) . . ?
C52 C51 B1 123.3(3) . . ?
C56 C51 C52 114.9(3) . . ?
C56 C51 B1 121.8(3) . . ?
C53 C52 C51 122.8(3) . . ?
C54 C53 C52 120.7(3) . . ?
C53 C54 C55 118.5(3) . . ?
C54 C55 C56 119.9(3) . . ?
C55 C56 C51 123.3(3) . . ?
C58 C57 C62 115.1(3) . . ?
C58 C57 B1 122.9(3) . . ?
C62 C57 B1 121.8(3) . . ?
C57 C58 C59 122.5(3) . . ?
C60 C59 C58 120.3(4) . . ?
C59 C60 C61 119.0(3) . . ?
C60 C61 C62 120.3(3) . . ?
C61 C62 C57 122.7(3) . . ?
C64 C63 B1 121.3(3) . . ?
C68 C63 C64 114.9(3) . . ?
C68 C63 B1 123.7(3) . . ?
C65 C64 C63 123.1(3) . . ?
C64 C65 C66 120.2(3) . . ?
C67 C66 C65 118.7(3) . . ?
C66 C67 C68 120.3(3) . . ?
C67 C68 C63 122.8(3) . . ?
C70 C69 C74 114.9(3) . . ?
C70 C69 B1 121.9(3) . . ?
C74 C69 B1 123.2(3) . . ?
C71 C70 C69 123.1(3) . . ?
C72 C71 C70 120.1(3) . . ?
C71 C72 C73 118.7(3) . . ?
C74 C73 C72 120.2(3) . . ?
C73 C74 C69 122.8(3) . . ?
C57 B1 C51 109.0(3) . . ?
C57 B1 C63 110.1(3) . . ?
C57 B1 C69 107.9(2) . . ?
C63 B1 C51 109.3(2) . . ?
C63 B1 C69 110.2(3) . . ?
C69 B1 C51 110.3(3) . . ?
C76 C75 B2 123.0(3) . . ?
C80 C75 C76 115.0(3) . . ?
C80 C75 B2 121.8(3) . . ?
C77 C76 C75 122.8(4) . . ?
C78 C77 C76 120.1(4) . . ?
C77 C78 C79 118.9(4) . . ?
C78 C79 C80 120.2(4) . . ?
C79 C80 C75 123.0(4) . . ?
C82 C81 B2 122.8(3) . . ?
C86 C81 C82 113.7(4) . . ?
C86 C81 B2 123.5(3) . . ?
C81 C82 C83 123.2(5) . . ?
C84 C83 C82 120.5(5) . . ?
C85 C84 C83 118.3(4) . . ?
C84 C85 C86 120.7(5) . . ?
C81 C86 C85 123.6(5) . . ?
C88 C87 C92 114.8(3) . . ?
C88 C87 B2 122.4(3) . . ?
C92 C87 B2 122.0(3) . . ?
C89 C88 C87 122.8(4) . . ?
C88 C89 C90 120.0(4) . . ?
C91 C90 C89 119.0(4) . . ?
C90 C91 C92 120.1(4) . . ?
C91 C92 C87 123.1(4) . . ?
C94 C93 C98 115.1(3) . . ?
C94 C93 B2 124.2(3) . . ?
C98 C93 B2 120.7(3) . . ?
C93 C94 C95 122.6(4) . . ?
C96 C95 C94 120.1(4) . . ?
C95 C96 C97 119.2(4) . . ?
C96 C97 C98 119.8(4) . . ?
C97 C98 C93 123.0(4) . . ?
C75 B2 C81 108.3(3) . . ?
C75 B2 C93 112.8(3) . . ?
C87 B2 C75 107.0(3) . . ?
C87 B2 C81 111.6(3) . . ?
C87 B2 C93 108.2(3) . . ?
C93 B2 C81 109.0(3) . . ?
C100 C99 B3 121.0(3) . . ?
C104 C99 C100 114.9(3) . . ?
C104 C99 B3 124.0(3) . . ?
C101 C100 C99 122.9(4) . . ?
C100 C101 C102 120.2(4) . . ?
C103 C102 C101 119.2(4) . . ?
C102 C103 C104 119.8(4) . . ?
C103 C104 C99 123.0(4) . . ?
C106 C105 B3 119.5(3) . . ?
C110 C105 C106 114.9(4) . . ?
C110 C105 B3 125.6(3) . . ?
C107 C106 C105 122.7(4) . . ?
C108 C107 C106 120.4(4) . . ?
C107 C108 C109 118.9(4) . . ?
C108 C109 C110 119.9(4) . . ?
C109 C110 C105 123.3(4) . . ?
C112 C111 B3 120.3(3) . . ?
C116 C111 C112 115.1(3) . . ?
C116 C111 B3 124.6(3) . . ?
C113 C112 C111 122.5(4) . . ?
C114 C113 C112 120.2(4) . . ?
C115 C114 C113 119.1(3) . . ?
C114 C115 C116 120.0(4) . . ?
C115 C116 C111 123.0(3) . . ?
C118 C117 B3 119.8(3) . . ?
C122 C117 C118 114.8(3) . . ?
C122 C117 B3 125.3(3) . . ?
C119 C118 C117 123.4(4) . . ?
C118 C119 C120 120.0(4) . . ?
C121 C120 C119 119.1(4) . . ?
C120 C121 C122 120.0(4) . . ?
C117 C122 C121 122.7(4) . . ?
C99 B3 C105 110.2(3) . . ?
C99 B3 C111 105.8(3) . . ?
C99 B3 C117 112.4(3) . . ?
C111 B3 C105 111.6(3) . . ?
C111 B3 C117 111.5(3) . . ?
C117 B3 C105 105.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C1 C2 160.3(2) . . . . ?
U1 O1 C4 C3 172.2(2) . . . . ?
U1 O2 C5 C6 165.1(6) . . . . ?
U1 O2 C8 C7 159.5(8) . . . . ?
U1 O2 C8 C11 165.8(14) . . . . ?
U1 O2 C9 C10 -149.0(9) . . . . ?
U1 O3 C12 C13 166.0(5) . . . . ?
U1 O3 C12 C16 177(2) . . . . ?
U1 O3 C15 C14 166.7(5) . . . . ?
U1 O3 C18 C17 -154.4(12) . . . . ?
U1 O4 C19 C20 -128.6(3) . . . . ?
U1 O4 C22 C21 150.8(5) . . . . ?
U1 O4 C24 C23 98(4) . . . . ?
U2 O5 C25 C26 -123.4(3) . . . . ?
U2 O5 C28 C27 115.2(3) . . . . ?
U2 O6 C29 C30 -143.1(9) . . . . ?
U2 O6 C29 C33 -133.2(16) . . . . ?
U2 O6 C32 C31 129.0(8) . . . . ?
U2 O6 C35 C34 165.5(13) . . . . ?
U2 O7 C36 C37 171.4(7) . . . . ?
U2 O7 C39 C38 161.3(8) . . . . ?
U2 O7 C40 C41 -160(2) . . . . ?
U2 O7 C43 C42 159(3) . . . . ?
U2 O8 C44 C45 156.1(5) . . . . ?
U2 O8 C47 C46 -144.2(4) . . . . ?
U2 O8 C47 C50 -138.0(11) . . . . ?
U2 O8 C48 C49 134.3(10) . . . . ?
O1 C1 C2 C3 37.5(4) . . . . ?
O2 C5 C6 C7 47.5(13) . . . . ?
O2 C8 C11 C10 2(3) . . . . ?
O2 C9 C10 C11 -38.1(19) . . . . ?
O3 C12 C13 C14 33.3(8) . . . . ?
O3 C12 C16 C17 -18(4) . . . . ?
O4 C19 C20 C21 -37.0(5) . . . . ?
O4 C19 C20 C23 3(2) . . . . ?
O5 C25 C26 C27 -5.1(4) . . . . ?
O6 C29 C30 C31 -11.0(15) . . . . ?
O6 C29 C33 C34 -32(2) . . . . ?
O7 C36 C37 C38 35.7(12) . . . . ?
O7 C40 C41 C42 -20(5) . . . . ?
O8 C44 C45 C46 -0.1(9) . . . . ?
O8 C47 C50 C49 -12.4(17) . . . . ?
O8 C48 C49 C50 33(2) . . . . ?
C1 O1 C4 C3 -9.9(4) . . . . ?
C1 C2 C3 C4 -43.2(4) . . . . ?
C2 C3 C4 O1 32.9(4) . . . . ?
C4 O1 C1 C2 -17.5(4) . . . . ?
C5 O2 C8 C7 -14.8(10) . . . . ?
C5 C6 C7 C8 -54.9(14) . . . . ?
C6 C7 C8 O2 43.1(13) . . . . ?
C8 O2 C5 C6 -20.5(11) . . . . ?
C8 O2 C9 C10 44.2(13) . . . . ?
C9 O2 C8 C11 -28.2(15) . . . . ?
C9 C10 C11 C8 23(3) . . . . ?
C12 O3 C15 C14 -16.7(10) . . . . ?
C12 O3 C18 C17 31(2) . . . . ?
C12 C13 C14 C15 -43.2(10) . . . . ?
C12 C16 C17 C18 37(4) . . . . ?
C13 C14 C15 O3 36.8(11) . . . . ?
C15 O3 C12 C13 -10.7(8) . . . . ?
C16 C17 C18 O3 -43(3) . . . . ?
C18 O3 C12 C16 -8(3) . . . . ?
C19 O4 C22 C21 -5.6(7) . . . . ?
C19 O4 C24 C23 -57(4) . . . . ?
C19 C20 C21 C22 33.8(8) . . . . ?
C19 C20 C23 C24 -33(3) . . . . ?
C20 C21 C22 O4 -18.0(9) . . . . ?
C20 C23 C24 O4 55(4) . . . . ?
C22 O4 C19 C20 27.2(5) . . . . ?
C24 O4 C19 C20 30(2) . . . . ?
C25 O5 C28 C27 -38.8(4) . . . . ?
C25 C26 C27 C28 -17.5(4) . . . . ?
C26 C27 C28 O5 34.3(4) . . . . ?
C28 O5 C25 C26 27.0(4) . . . . ?
C29 O6 C32 C31 -50.3(10) . . . . ?
C29 O6 C35 C34 16.0(19) . . . . ?
C29 C30 C31 C32 -17.8(17) . . . . ?
C29 C33 C34 C35 41(3) . . . . ?
C30 C31 C32 O6 40.8(15) . . . . ?
C32 O6 C29 C30 36.2(10) . . . . ?
C33 C34 C35 O6 -36(2) . . . . ?
C35 O6 C29 C33 10.1(18) . . . . ?
C36 O7 C39 C38 -11.5(11) . . . . ?
C36 C37 C38 C39 -42.4(15) . . . . ?
C37 C38 C39 O7 33.6(15) . . . . ?
C39 O7 C36 C37 -15.1(10) . . . . ?
C40 O7 C43 C42 -32(3) . . . . ?
C40 C41 C42 C43 -1(6) . . . . ?
C41 C42 C43 O7 20(5) . . . . ?
C43 O7 C40 C41 33(3) . . . . ?
C44 O8 C47 C46 36.5(6) . . . . ?
C44 C45 C46 C47 21.7(9) . . . . ?
C45 C46 C47 O8 -34.8(6) . . . . ?
C47 O8 C44 C45 -24.4(8) . . . . ?
C47 O8 C48 C49 -33.7(13) . . . . ?
C48 O8 C47 C50 30.8(13) . . . . ?
C48 C49 C50 C47 -12.8(18) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
C52 C51 B1 C57 96.0(3) . . . . ?
C52 C51 B1 C63 -24.4(4) . . . . ?
C52 C51 B1 C69 -145.7(3) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C53 C54 C55 C56 -0.4(6) . . . . ?
C54 C55 C56 C51 0.2(6) . . . . ?
C56 C51 C52 C53 -0.5(5) . . . . ?
C56 C51 B1 C57 -80.7(4) . . . . ?
C56 C51 B1 C63 159.0(3) . . . . ?
C56 C51 B1 C69 37.6(4) . . . . ?
C57 C58 C59 C60 1.4(6) . . . . ?
C58 C57 C62 C61 0.0(5) . . . . ?
C58 C57 B1 C51 29.2(4) . . . . ?
C58 C57 B1 C63 149.1(3) . . . . ?
C58 C57 B1 C69 -90.6(4) . . . . ?
C58 C59 C60 C61 -0.7(6) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C60 C61 C62 C57 0.6(5) . . . . ?
C62 C57 C58 C59 -0.9(5) . . . . ?
C62 C57 B1 C51 -155.3(3) . . . . ?
C62 C57 B1 C63 -35.4(4) . . . . ?
C62 C57 B1 C69 84.9(3) . . . . ?
C63 C64 C65 C66 -0.5(5) . . . . ?
C64 C63 C68 C67 0.3(5) . . . . ?
C64 C63 B1 C51 80.2(3) . . . . ?
C64 C63 B1 C57 -39.5(4) . . . . ?
C64 C63 B1 C69 -158.4(3) . . . . ?
C64 C65 C66 C67 0.5(5) . . . . ?
C65 C66 C67 C68 -0.1(5) . . . . ?
C66 C67 C68 C63 -0.3(5) . . . . ?
C68 C63 C64 C65 0.1(5) . . . . ?
C68 C63 B1 C51 -96.1(3) . . . . ?
C68 C63 B1 C57 144.1(3) . . . . ?
C68 C63 B1 C69 25.3(4) . . . . ?
C69 C70 C71 C72 0.1(5) . . . . ?
C70 C69 C74 C73 0.4(5) . . . . ?
C70 C69 B1 C51 37.1(4) . . . . ?
C70 C69 B1 C57 156.1(3) . . . . ?
C70 C69 B1 C63 -83.7(4) . . . . ?
C70 C71 C72 C73 0.1(5) . . . . ?
C71 C72 C73 C74 0.1(6) . . . . ?
C72 C73 C74 C69 -0.4(6) . . . . ?
C74 C69 C70 C71 -0.3(5) . . . . ?
C74 C69 B1 C51 -143.8(3) . . . . ?
C74 C69 B1 C57 -24.8(4) . . . . ?
C74 C69 B1 C63 95.4(3) . . . . ?
B1 C51 C52 C53 -177.4(3) . . . . ?
B1 C51 C56 C55 177.1(3) . . . . ?
B1 C57 C58 C59 174.8(3) . . . . ?
B1 C57 C62 C61 -175.9(3) . . . . ?
B1 C63 C64 C65 -176.6(3) . . . . ?
B1 C63 C68 C67 176.9(3) . . . . ?
B1 C69 C70 C71 178.9(3) . . . . ?
B1 C69 C74 C73 -178.7(3) . . . . ?
C75 C76 C77 C78 -0.1(6) . . . . ?
C76 C75 C80 C79 0.1(5) . . . . ?
C76 C75 B2 C81 -122.1(3) . . . . ?
C76 C75 B2 C87 -1.7(4) . . . . ?
C76 C75 B2 C93 117.2(4) . . . . ?
C76 C77 C78 C79 -0.7(6) . . . . ?
C77 C78 C79 C80 1.2(6) . . . . ?
C78 C79 C80 C75 -0.9(6) . . . . ?
C80 C75 C76 C77 0.4(5) . . . . ?
C80 C75 B2 C81 53.6(4) . . . . ?
C80 C75 B2 C87 174.0(3) . . . . ?
C80 C75 B2 C93 -67.1(4) . . . . ?
C81 C82 C83 C84 -2.2(10) . . . . ?
C82 C81 C86 C85 -0.9(7) . . . . ?
C82 C81 B2 C75 14.5(5) . . . . ?
C82 C81 B2 C87 -103.0(5) . . . . ?
C82 C81 B2 C93 137.6(4) . . . . ?
C82 C83 C84 C85 0.2(9) . . . . ?
C83 C84 C85 C86 1.2(8) . . . . ?
C84 C85 C86 C81 -0.9(8) . . . . ?
C86 C81 C82 C83 2.4(8) . . . . ?
C86 C81 B2 C75 -167.6(4) . . . . ?
C86 C81 B2 C87 74.9(5) . . . . ?
C86 C81 B2 C93 -44.5(5) . . . . ?
C87 C88 C89 C90 2.6(7) . . . . ?
C88 C87 C92 C91 0.2(6) . . . . ?
C88 C87 B2 C75 -79.8(4) . . . . ?
C88 C87 B2 C81 38.4(5) . . . . ?
C88 C87 B2 C93 158.3(3) . . . . ?
C88 C89 C90 C91 -2.2(7) . . . . ?
C89 C90 C91 C92 0.9(7) . . . . ?
C90 C91 C92 C87 0.1(6) . . . . ?
C92 C87 C88 C89 -1.5(6) . . . . ?
C92 C87 B2 C75 90.0(4) . . . . ?
C92 C87 B2 C81 -151.8(3) . . . . ?
C92 C87 B2 C93 -31.9(4) . . . . ?
C93 C94 C95 C96 -0.2(5) . . . . ?
C94 C93 C98 C97 4.8(5) . . . . ?
C94 C93 B2 C75 11.1(4) . . . . ?
C94 C93 B2 C81 -109.2(4) . . . . ?
C94 C93 B2 C87 129.2(3) . . . . ?
C94 C95 C96 C97 3.6(6) . . . . ?
C95 C96 C97 C98 -2.6(6) . . . . ?
C96 C97 C98 C93 -1.7(6) . . . . ?
C98 C93 C94 C95 -3.8(5) . . . . ?
C98 C93 B2 C75 -171.2(3) . . . . ?
C98 C93 B2 C81 68.6(4) . . . . ?
C98 C93 B2 C87 -53.0(4) . . . . ?
B2 C75 C76 C77 176.3(3) . . . . ?
B2 C75 C80 C79 -175.9(3) . . . . ?
B2 C81 C82 C83 -179.5(5) . . . . ?
B2 C81 C86 C85 -179.0(4) . . . . ?
B2 C87 C88 C89 169.0(4) . . . . ?
B2 C87 C92 C91 -170.3(4) . . . . ?
B2 C93 C94 C95 174.0(3) . . . . ?
B2 C93 C98 C97 -173.1(3) . . . . ?
C99 C100 C101 C102 0.3(5) . . . . ?
C100 C99 C104 C103 0.6(5) . . . . ?
C100 C99 B3 C105 179.5(3) . . . . ?
C100 C99 B3 C111 58.8(4) . . . . ?
C100 C99 B3 C117 -63.1(4) . . . . ?
C100 C101 C102 C103 0.4(6) . . . . ?
C101 C102 C103 C104 -0.5(6) . . . . ?
C102 C103 C104 C99 0.0(6) . . . . ?
C104 C99 C100 C101 -0.7(5) . . . . ?
C104 C99 B3 C105 3.4(4) . . . . ?
C104 C99 B3 C111 -117.3(3) . . . . ?
C104 C99 B3 C117 120.8(4) . . . . ?
C105 C106 C107 C108 -0.8(7) . . . . ?
C106 C105 C110 C109 -1.1(6) . . . . ?
C106 C105 B3 C99 71.4(4) . . . . ?
C106 C105 B3 C111 -171.4(3) . . . . ?
C106 C105 B3 C117 -50.1(4) . . . . ?
C106 C107 C108 C109 0.5(8) . . . . ?
C107 C108 C109 C110 -0.6(8) . . . . ?
C108 C109 C110 C105 0.9(8) . . . . ?
C110 C105 C106 C107 1.0(6) . . . . ?
C110 C105 B3 C99 -107.7(4) . . . . ?
C110 C105 B3 C111 9.4(5) . . . . ?
C110 C105 B3 C117 130.7(4) . . . . ?
C111 C112 C113 C114 1.6(6) . . . . ?
C112 C111 C116 C115 2.5(6) . . . . ?
C112 C111 B3 C99 57.5(4) . . . . ?
C112 C111 B3 C105 -62.3(4) . . . . ?
C112 C111 B3 C117 180.0(3) . . . . ?
C112 C113 C114 C115 1.6(7) . . . . ?
C113 C114 C115 C116 -2.7(7) . . . . ?
C114 C115 C116 C111 0.5(7) . . . . ?
C116 C111 C112 C113 -3.6(6) . . . . ?
C116 C111 B3 C99 -120.3(4) . . . . ?
C116 C111 B3 C105 119.9(4) . . . . ?
C116 C111 B3 C117 2.1(5) . . . . ?
C117 C118 C119 C120 -0.5(6) . . . . ?
C118 C117 C122 C121 1.8(6) . . . . ?
C118 C117 B3 C99 -177.0(3) . . . . ?
C118 C117 B3 C105 -56.9(4) . . . . ?
C118 C117 B3 C111 64.4(4) . . . . ?
C118 C119 C120 C121 1.4(7) . . . . ?
C119 C120 C121 C122 -0.6(7) . . . . ?
C120 C121 C122 C117 -1.0(7) . . . . ?
C122 C117 C118 C119 -1.0(6) . . . . ?
C122 C117 B3 C99 -1.0(5) . . . . ?
C122 C117 B3 C105 119.1(4) . . . . ?
C122 C117 B3 C111 -119.5(4) . . . . ?
B3 C99 C100 C101 -177.2(3) . . . . ?
B3 C99 C104 C103 176.9(3) . . . . ?
B3 C105 C106 C107 -178.2(4) . . . . ?
B3 C105 C110 C109 178.1(4) . . . . ?
B3 C111 C112 C113 178.4(4) . . . . ?
B3 C111 C116 C115 -179.6(4) . . . . ?
B3 C117 C118 C119 175.4(4) . . . . ?
B3 C117 C122 C121 -174.4(4) . . . . ?

_olex2_date_sample_data_collection 2021-04-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.769
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_mk-65-py
_database_code_depnum_ccdc_archive 'CCDC 2097367'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H68 N10 Si4 U2, 4(C5 H5 N), 2(C24 H20 B)'
_chemical_formula_sum            'C110 H128 B2 N14 Si4 U2'
_chemical_formula_weight         2256.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H138 B2 N16 Si4 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'
B B 0.0090 0.0039 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3639(3)
_cell_length_b                   14.7692(3)
_cell_length_c                   17.1055(4)
_cell_angle_alpha                103.7856(18)
_cell_angle_beta                 98.6207(18)
_cell_angle_gamma                115.188(2)
_cell_volume                     2843.27(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19007
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      3.6160
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    8.735
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -1 0.1724
1 -1 2 0.0315
1 1 0 0.1660
-1 -1 2 0.1461
-1 0 1 0.1140
0 -1 2 0.0944
0 1 -2 0.1115
2 -2 -1 0.0347
0 0 -1 0.0466
0 0 1 0.0571
-3 3 -5 0.0455
-5 -2 -2 0.1454
0 1 -1 0.1373
5 -3 -3 0.0625
-3 5 -4 0.0835
-1 1 0 0.0509
-5 4 1 0.0508
-3 2 5 0.0473
3 -2 -5 0.0557
-2 5 0 0.0974
-5 2 9 0.0493

_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 2.0000 -1.0000 0.2044 0.1741 0.1511
1.0000 -1.0000 2.0000 0.0948 0.0650 -0.2000
1.0000 1.0000 -0.0000 0.1679 0.1377 0.0341
-1.0000 -1.0000 2.0000 -0.0248 -0.1692 -0.1606
-1.0000 -0.0000 1.0000 0.0117 -0.1328 -0.0436
-0.0000 -1.0000 2.0000 0.0350 -0.0521 -0.1803
0.0000 1.0000 -2.0000 -0.0350 0.0521 0.1803
2.0000 -2.0000 -1.0000 -0.1681 0.2086 -0.0837
0.0000 -0.0000 -1.0000 -0.0715 0.0157 0.0633
-0.0000 0.0000 1.0000 0.0715 -0.0157 -0.0633
-3.0000 3.0000 -5.0000 -0.2128 -0.2106 0.5367
-5.0000 -2.0000 -2.0000 -0.6581 -0.5953 0.1174
-0.0000 1.0000 -1.0000 0.0365 0.0364 0.1170
5.0000 -3.0000 -3.0000 -0.2398 0.5707 -0.0699
-3.0000 5.0000 -4.0000 0.0749 -0.1851 0.5810
-1.0000 1.0000 -0.0000 0.0483 -0.0964 0.0735
-5.0000 4.0000 1.0000 0.2048 -0.5186 0.2503
-3.0000 2.0000 5.0000 0.3944 -0.3887 -0.1497
3.0000 -2.0000 -5.0000 -0.3944 0.3887 0.1497
-2.0000 5.0000 -0.0000 0.4207 -0.1309 0.3083
-5.1480 2.2064 9.3925 0.6024 -0.7050 -0.3743

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.529
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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 -13.00   1.00    2.50    --  -43.01 -66.00 -79.00  102
  2  ω    -60.00  22.00   1.00    2.50    --  -43.01  66.00  54.00   82
  3  ω    137.00 178.00   1.00   10.00    --  112.00  66.00  54.00   41
  4  ω    113.00 140.00   1.00   10.00    --  112.00 -66.00 -79.00   27
  5  ω     40.00  72.00   1.00   10.00    --  112.00 -66.00 -79.00   32
  6  ω     93.00 118.00   1.00   10.00    --  112.00  66.00  54.00   25
  7  ω   -114.00 -16.00   1.00    2.50    --  -43.01 -57.00-180.00   98
  8  ω    -21.00  15.00   1.00    2.50    --   43.01 -77.00 150.00   36
  9  ω     -7.00  20.00   1.00    2.50    --   43.01 -77.00 -60.00   27
 10  ω      4.00  29.00   1.00    2.50    --   43.01 -66.00 -79.00   25
 11  ω     40.00  65.00   1.00    2.50    --   43.01  66.00  54.00   25
 12  ω     36.00  98.00   1.00    2.50    --   43.01-125.00-180.00   62
 13  ω     36.00 109.00   1.00   10.00    --  112.00-111.00 120.00   73
 14  ω    128.00 174.00   1.00   10.00    --  112.00  30.00   0.00   46
 15  ω     53.00 134.00   1.00   10.00    --  112.00 -45.00  60.00   81
 16  ω    105.00 178.00   1.00   10.00    --  112.00  77.00 120.00   73
 17  ω     41.00 109.00   1.00   10.00    --  112.00-111.00  60.00   68
 18  ω     85.00 110.00   1.00   10.00    --  112.00 -77.00 120.00   25
 19  ω    105.00 147.00   1.00   10.00    --  112.00 111.00-180.00   42
 20  ω     59.00  86.00   1.00   10.00    --  112.00 -45.00 120.00   27
 21  ω     37.00 108.00   1.00   10.00    --  112.00-111.00 -60.00   71
 22  ω     85.00 110.00   1.00   10.00    --  112.00  30.00   0.00   25
 23  ω     57.00 109.00   1.00   10.00    --  112.00-111.00   0.00   52
 24  ω    107.00 136.00   1.00   10.00    --  112.00  77.00 150.00   29
 25  ω     84.00 178.00   1.00   10.00    --  112.00  30.00 -90.00   94
 26  ω     55.00  92.00   1.00   10.00    --  112.00-111.00 -90.00   37
 27  ω    113.00 155.00   1.00   10.00    --  112.00 111.00  90.00   42
 28  ω    106.00 144.00   1.00   10.00    --  112.00  77.00  30.00   38
 29  ω    153.00 178.00   1.00   10.00    --  112.00  77.00  30.00   25
 30  ω     64.00  89.00   1.00   10.00    --  112.00-111.00 -30.00   25
 31  ω     38.00  63.00   1.00   10.00    --  112.00-111.00 150.00   25
 32  ω     75.00 106.00   1.00   10.00    --  112.00-111.00 150.00   31
 33  ω     52.00  96.00   1.00   10.00    --  112.00-111.00  30.00   44
 34  ω    109.00 144.00   1.00   10.00    --  112.00 111.00 150.00   35
 35  ω    131.00 177.00   1.00   10.00    --  112.00  45.00  90.00   46
 36  ω     65.00 104.00   1.00   10.00    --  112.00-111.00  90.00   39
 37  ω     87.00 113.00   1.00   10.00    --  112.00 -45.00 120.00   26
 38  ω     86.00 121.00   1.00   10.00    --  112.00  45.00  90.00   35
 39  ω     66.00 108.00   1.00   10.00    --  112.00-102.00 164.26   42
 40  ω     38.00 109.00   1.00   10.00    --  112.00-111.00-120.00   71
;
_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      0.0597880000
_diffrn_orient_matrix_UB_12      0.1080646000
_diffrn_orient_matrix_UB_13      0.0715188000
_diffrn_orient_matrix_UB_21      0.1170948000
_diffrn_orient_matrix_UB_22      0.0206548000
_diffrn_orient_matrix_UB_23      -0.0157351000
_diffrn_orient_matrix_UB_31      -0.0196830000
_diffrn_orient_matrix_UB_32      0.0537771000
_diffrn_orient_matrix_UB_33      -0.0632672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11293
_reflns_number_total             11800
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11800
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.014
_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)+(0.0540P)²+2.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.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)
;
_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 0.47880(2) 0.88683(2) 0.42135(2) 0.03610(5) Uani 1 1 d . . . . .
Si1 Si 0.75446(10) 0.90649(9) 0.47086(7) 0.0516(2) Uani 1 1 d . . . . .
Si2 Si 0.55775(10) 0.68590(9) 0.37474(8) 0.0546(2) Uani 1 1 d . . . . .
N1 N 0.4455(3) 1.0188(2) 0.44250(18) 0.0439(6) Uani 1 1 d . . . . .
H1 H 0.408542 1.033095 0.404245 0.053 Uiso 1 1 calc R U . . .
N2 N 0.6074(3) 0.8211(3) 0.4215(2) 0.0494(7) Uani 1 1 d . . . . .
N3 N 0.3083(3) 0.7616(2) 0.46517(19) 0.0440(6) Uani 1 1 d . . . . .
N4 N 0.3044(3) 0.7999(3) 0.28023(19) 0.0474(7) Uani 1 1 d . . . . .
N5 N 0.5613(3) 0.9515(3) 0.30273(19) 0.0457(6) Uani 1 1 d . . . . .
C1 C 0.7921(4) 1.0457(3) 0.4765(3) 0.0558(9) Uani 1 1 d . . . . .
H1A H 0.789215 1.051048 0.420270 0.084 Uiso 1 1 calc R U . . .
H1B H 0.870100 1.094658 0.514261 0.084 Uiso 1 1 calc R U . . .
H1C H 0.736828 1.064181 0.497868 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8499(4) 0.8722(4) 0.4131(4) 0.0743(14) Uani 1 1 d . . . . .
H2A H 0.839145 0.802081 0.412568 0.111 Uiso 1 1 calc R U . . .
H2B H 0.930781 0.925642 0.441376 0.111 Uiso 1 1 calc R U . . .
H2C H 0.829492 0.870888 0.355203 0.111 Uiso 1 1 calc R U . . .
C3 C 0.7995(4) 0.9103(4) 0.5801(3) 0.0641(11) Uani 1 1 d . . . . .
H3A H 0.743191 0.915143 0.609174 0.096 Uiso 1 1 calc R U . . .
H3B H 0.875542 0.972286 0.609746 0.096 Uiso 1 1 calc R U . . .
H3C H 0.803646 0.845327 0.579129 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6219(5) 0.6263(4) 0.4379(4) 0.0828(17) Uani 1 1 d . . . . .
H4A H 0.703644 0.653645 0.440362 0.124 Uiso 1 1 calc R U . . .
H4B H 0.580985 0.548819 0.411598 0.124 Uiso 1 1 calc R U . . .
H4C H 0.614817 0.645355 0.495001 0.124 Uiso 1 1 calc R U . . .
C5 C 0.3991(4) 0.6109(3) 0.3624(3) 0.0615(11) Uani 1 1 d . . . . .
H5A H 0.386964 0.610006 0.417367 0.092 Uiso 1 1 calc R U . . .
H5B H 0.367362 0.537793 0.324466 0.092 Uiso 1 1 calc R U . . .
H5C H 0.360152 0.645716 0.338922 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5783(5) 0.6490(4) 0.2674(3) 0.0725(14) Uani 1 1 d . . . . .
H6A H 0.538810 0.672483 0.230372 0.109 Uiso 1 1 calc R U . . .
H6B H 0.545913 0.571657 0.244058 0.109 Uiso 1 1 calc R U . . .
H6C H 0.660840 0.683498 0.271809 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3394(4) 0.7546(3) 0.5405(3) 0.0551(9) Uani 1 1 d . . . . .
H7 H 0.419302 0.789553 0.569386 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2617(4) 0.6995(4) 0.5787(3) 0.0631(11) Uani 1 1 d . . . . .
H8 H 0.288094 0.696338 0.632282 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1446(4) 0.6487(4) 0.5379(3) 0.0587(10) Uani 1 1 d . . . . .
H9 H 0.088887 0.612823 0.563602 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1115(4) 0.6519(3) 0.4585(3) 0.0529(9) Uani 1 1 d . . . . .
H10 H 0.032188 0.615919 0.427693 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1943(3) 0.7076(3) 0.4247(2) 0.0478(8) Uani 1 1 d . . . . .
H11 H 0.170160 0.708213 0.369801 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3053(4) 0.7398(3) 0.2088(3) 0.0550(9) Uani 1 1 d . . . . .
H12 H 0.350118 0.704426 0.211386 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2433(5) 0.7273(4) 0.1309(3) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.246478 0.684532 0.081152 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1780(5) 0.7763(4) 0.1260(3) 0.0657(12) Uani 1 1 d . . . . .
H14 H 0.135271 0.768724 0.073050 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1747(4) 0.8367(4) 0.1987(3) 0.0626(11) Uani 1 1 d . . . . .
H15 H 0.129825 0.872099 0.197396 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2380(4) 0.8451(4) 0.2741(3) 0.0573(9) Uani 1 1 d . . . . .
H16 H 0.233773 0.885571 0.324493 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5447(4) 1.0250(4) 0.2792(3) 0.0575(10) Uani 1 1 d . . . . .
H17 H 0.503602 1.054311 0.307252 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5838(5) 1.0612(4) 0.2165(3) 0.0624(11) Uani 1 1 d . . . . .
H18 H 0.569014 1.113339 0.201817 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6437(4) 1.0210(5) 0.1764(3) 0.0677(12) Uani 1 1 d . . . . .
H19 H 0.672714 1.045517 0.133819 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6612(6) 0.9464(7) 0.1975(5) 0.095(2) Uani 1 1 d . . . . .
H20 H 0.700595 0.915366 0.168775 0.114 Uiso 1 1 calc R U . . .
C21 C 0.6208(6) 0.9142(5) 0.2627(4) 0.0773(15) Uani 1 1 d . . . . .
H21 H 0.636800 0.863432 0.278894 0.093 Uiso 1 1 calc R U . . .
N6 N 0.5575(6) 0.7957(5) 0.7027(4) 0.108(2) Uani 1 1 d . . . . .
C22 C 0.5662(8) 0.7138(7) 0.6619(6) 0.110(2) Uani 1 1 d . . . . .
H22 H 0.501824 0.660855 0.615870 0.131 Uiso 1 1 calc R U . . .
C23 C 0.6580(8) 0.6968(7) 0.6787(7) 0.117(3) Uani 1 1 d . . . . .
H23 H 0.657834 0.634303 0.647261 0.141 Uiso 1 1 calc R U . . .
C24 C 0.7517(8) 0.7763(7) 0.7445(7) 0.114(2) Uani 1 1 d . . . . .
H24 H 0.818198 0.768531 0.759775 0.137 Uiso 1 1 calc R U . . .
C25 C 0.7500(9) 0.8626(9) 0.7862(6) 0.118(3) Uani 1 1 d . . . . .
H25 H 0.814640 0.917002 0.831467 0.142 Uiso 1 1 calc R U . . .
C26 C 0.6527(7) 0.8731(7) 0.7632(5) 0.100(2) Uani 1 1 d . . . . .
H26 H 0.653322 0.937228 0.791271 0.120 Uiso 1 1 calc R U . . .
N7 N 0.9469(7) 0.9151(6) 0.0684(5) 0.111(2) Uani 1 1 d . . . . .
C27 C 0.9074(5) 0.8114(5) 0.0540(4) 0.0763(13) Uani 1 1 d . . . . .
H27 H 0.901049 0.767031 0.001039 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8764(5) 0.7683(5) 0.1139(4) 0.0759(13) Uani 1 1 d . . . . .
H28 H 0.848007 0.694169 0.102245 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8853(5) 0.8304(5) 0.1909(4) 0.0750(13) Uani 1 1 d . . . . .
H29 H 0.864117 0.799279 0.232520 0.090 Uiso 1 1 calc R U . . .
C30 C 0.9226(6) 0.9313(5) 0.2073(5) 0.0864(16) Uani 1 1 d . . . . .
H30 H 0.927185 0.974028 0.260335 0.104 Uiso 1 1 calc R U . . .
C31 C 0.9551(8) 0.9756(6) 0.1484(6) 0.111(2) Uani 1 1 d . . . . .
H31 H 0.984435 1.050057 0.161717 0.133 Uiso 1 1 calc R U . . .
C32 C 1.0656(3) 0.3957(3) 0.1405(2) 0.0422(7) Uani 1 1 d . . . . .
C33 C 1.0457(4) 0.4200(3) 0.0672(2) 0.0489(8) Uani 1 1 d . . . . .
H33 H 0.971479 0.410947 0.044225 0.059 Uiso 1 1 calc R U . . .
C34 C 1.1300(5) 0.4566(4) 0.0267(3) 0.0614(10) Uani 1 1 d . . . . .
H34 H 1.112720 0.472983 -0.022374 0.074 Uiso 1 1 calc R U . . .
C35 C 1.2375(5) 0.4694(4) 0.0570(4) 0.0691(12) Uani 1 1 d . . . . .
H35 H 1.295123 0.494484 0.029454 0.083 Uiso 1 1 calc R U . . .
C36 C 1.2608(4) 0.4453(4) 0.1278(3) 0.0652(11) Uani 1 1 d . . . . .
H36 H 1.334919 0.453042 0.149102 0.078 Uiso 1 1 calc R U . . .
C37 C 1.1762(3) 0.4093(3) 0.1693(3) 0.0524(8) Uani 1 1 d . . . . .
H37 H 1.194906 0.393776 0.218521 0.063 Uiso 1 1 calc R U . . .
C38 C 1.0027(3) 0.3232(3) 0.2670(2) 0.0398(7) Uani 1 1 d . . . . .
C39 C 1.0927(3) 0.4050(3) 0.3370(2) 0.0469(8) Uani 1 1 d . . . . .
H39 H 1.130497 0.474506 0.333955 0.056 Uiso 1 1 calc R U . . .
C40 C 1.1284(4) 0.3884(4) 0.4102(3) 0.0543(9) Uani 1 1 d . . . . .
H40 H 1.189960 0.445661 0.455806 0.065 Uiso 1 1 calc R U . . .
C41 C 1.0742(4) 0.2878(4) 0.4167(3) 0.0566(9) Uani 1 1 d . . . . .
H41 H 1.097699 0.275708 0.466685 0.068 Uiso 1 1 calc R U . . .
C42 C 0.9862(4) 0.2064(3) 0.3498(3) 0.0563(9) Uani 1 1 d . . . . .
H42 H 0.948416 0.137282 0.353522 0.068 Uiso 1 1 calc R U . . .
C43 C 0.9515(4) 0.2237(3) 0.2763(2) 0.0471(8) Uani 1 1 d . . . . .
H43 H 0.890736 0.165418 0.230765 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8542(3) 0.2445(3) 0.1104(2) 0.0445(7) Uani 1 1 d . . . . .
C45 C 0.8723(4) 0.1594(3) 0.0716(2) 0.0483(8) Uani 1 1 d . . . . .
H45 H 0.946096 0.164915 0.089320 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7861(4) 0.0678(3) 0.0084(3) 0.0589(10) Uani 1 1 d . . . . .
H46 H 0.801370 0.011866 -0.015899 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6786(4) 0.0579(4) -0.0192(3) 0.0672(12) Uani 1 1 d . . . . .
H47 H 0.619278 -0.005115 -0.061893 0.081 Uiso 1 1 calc R U . . .
C48 C 0.6575(4) 0.1393(4) 0.0153(3) 0.0675(12) Uani 1 1 d . . . . .
H48 H 0.583933 0.133490 -0.004278 0.081 Uiso 1 1 calc R U . . .
C49 C 0.7440(4) 0.2310(4) 0.0793(3) 0.0559(9) Uani 1 1 d . . . . .
H49 H 0.727377 0.286317 0.102661 0.067 Uiso 1 1 calc R U . . .
C50 C 0.9222(3) 0.4412(3) 0.2195(2) 0.0402(7) Uani 1 1 d . . . . .
C51 C 0.8379(4) 0.4183(3) 0.2629(3) 0.0510(8) Uani 1 1 d . . . . .
H51 H 0.803102 0.350111 0.268629 0.061 Uiso 1 1 calc R U . . .
C52 C 0.8036(4) 0.4913(4) 0.2978(3) 0.0594(10) Uani 1 1 d . . . . .
H52 H 0.746432 0.472576 0.326613 0.071 Uiso 1 1 calc R U . . .
C53 C 0.8526(4) 0.5913(4) 0.2906(3) 0.0605(10) Uani 1 1 d . . . . .
H53 H 0.828693 0.641280 0.313474 0.073 Uiso 1 1 calc R U . . .
C54 C 0.9370(4) 0.6171(3) 0.2496(3) 0.0553(9) Uani 1 1 d . . . . .
H54 H 0.972093 0.686014 0.245075 0.066 Uiso 1 1 calc R U . . .
C55 C 0.9712(3) 0.5440(3) 0.2148(2) 0.0461(7) Uani 1 1 d . . . . .
H55 H 1.029598 0.564136 0.187105 0.055 Uiso 1 1 calc R U . . .
B1 B 0.9615(3) 0.3508(3) 0.1840(2) 0.0400(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.5184(2) 2_676 ?
U1 N1 2.222(3) 2_676 ?
U1 N1 2.140(3) . ?
U1 N2 2.306(3) . ?
U1 N3 2.600(3) . ?
U1 N4 2.683(3) . ?
U1 N5 2.635(3) . ?
Si1 N2 1.747(4) . ?
Si1 C1 1.870(4) . ?
Si1 C2 1.885(5) . ?
Si1 C3 1.855(5) . ?
Si2 N2 1.738(4) . ?
Si2 C4 1.870(5) . ?
Si2 C5 1.877(4) . ?
Si2 C6 1.883(5) . ?
N1 H1 0.8800 . ?
N3 C7 1.335(5) . ?
N3 C11 1.350(5) . ?
N4 C12 1.334(5) . ?
N4 C16 1.324(6) . ?
N5 C17 1.332(6) . ?
N5 C21 1.327(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 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.356(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.336(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(8) . ?
C21 H21 0.9500 . ?
N6 C22 1.305(10) . ?
N6 C26 1.342(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.316(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(11) . ?
C26 H26 0.9500 . ?
N7 C27 1.334(9) . ?
N7 C31 1.405(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.357(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.294(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.354(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(5) . ?
C32 C37 1.397(6) . ?
C32 B1 1.639(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(5) . ?
C38 C43 1.394(5) . ?
C38 B1 1.649(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.409(6) . ?
C44 C49 1.399(6) . ?
C44 B1 1.645(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.408(5) . ?
C50 C55 1.403(5) . ?
C50 B1 1.652(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(6) . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 U1 37.02(8) . 2_676 ?
N1 U1 U1 35.44(8) 2_676 2_676 ?
N1 U1 N1 72.47(13) . 2_676 ?
N1 U1 N2 150.08(13) . . ?
N1 U1 N2 93.05(12) 2_676 . ?
N1 U1 N3 98.21(11) . . ?
N1 U1 N3 85.34(11) 2_676 . ?
N1 U1 N4 149.59(11) 2_676 . ?
N1 U1 N4 84.52(11) . . ?
N1 U1 N5 84.22(11) . . ?
N1 U1 N5 124.05(11) 2_676 . ?
N2 U1 U1 124.11(9) . 2_676 ?
N2 U1 N3 106.74(11) . . ?
N2 U1 N4 116.11(12) . . ?
N2 U1 N5 82.69(11) . . ?
N3 U1 U1 92.03(7) . 2_676 ?
N3 U1 N4 78.42(10) . . ?
N3 U1 N5 149.23(10) . . ?
N4 U1 U1 119.12(8) . 2_676 ?
N5 U1 U1 107.00(7) . 2_676 ?
N5 U1 N4 71.26(10) . . ?
N2 Si1 C1 110.39(19) . . ?
N2 Si1 C2 113.3(2) . . ?
N2 Si1 C3 112.9(2) . . ?
C1 Si1 C2 105.6(2) . . ?
C3 Si1 C1 106.9(2) . . ?
C3 Si1 C2 107.2(3) . . ?
N2 Si2 C4 114.8(2) . . ?
N2 Si2 C5 109.46(19) . . ?
N2 Si2 C6 113.9(2) . . ?
C4 Si2 C5 104.0(3) . . ?
C4 Si2 C6 106.9(3) . . ?
C5 Si2 C6 107.1(2) . . ?
U1 N1 U1 107.53(13) . 2_676 ?
U1 N1 H1 126.2 2_676 . ?
U1 N1 H1 126.2 . . ?
Si1 N2 U1 120.13(17) . . ?
Si2 N2 U1 120.04(18) . . ?
Si2 N2 Si1 119.82(19) . . ?
C7 N3 U1 114.1(3) . . ?
C7 N3 C11 116.4(3) . . ?
C11 N3 U1 129.4(2) . . ?
C12 N4 U1 121.7(3) . . ?
C16 N4 U1 117.4(3) . . ?
C16 N4 C12 117.1(4) . . ?
C17 N5 U1 120.9(3) . . ?
C21 N5 U1 123.3(3) . . ?
C21 N5 C17 115.7(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 . . ?
N3 C7 H7 118.2 . . ?
N3 C7 C8 123.6(4) . . ?
C8 C7 H7 118.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
N3 C11 C10 123.6(4) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N4 C12 H12 118.9 . . ?
N4 C12 C13 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(5) . . ?
C16 C15 H15 120.8 . . ?
N4 C16 C15 123.8(4) . . ?
N4 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N5 C17 H17 118.0 . . ?
N5 C17 C18 124.0(4) . . ?
C18 C17 H17 118.0 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
N5 C21 C20 123.1(5) . . ?
N5 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C22 N6 C26 115.6(7) . . ?
N6 C22 H22 116.7 . . ?
N6 C22 C23 126.5(10) . . ?
C23 C22 H22 116.7 . . ?
C22 C23 H23 122.2 . . ?
C22 C23 C24 115.6(8) . . ?
C24 C23 H23 122.2 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(9) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(10) . . ?
C26 C25 H25 120.5 . . ?
N6 C26 C25 122.2(8) . . ?
N6 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C27 N7 C31 116.2(6) . . ?
N7 C27 H27 119.6 . . ?
N7 C27 C28 120.9(6) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(6) . . ?
C31 C30 H30 120.2 . . ?
N7 C31 H31 118.9 . . ?
C30 C31 N7 122.2(7) . . ?
C30 C31 H31 118.9 . . ?
C33 C32 B1 120.2(3) . . ?
C37 C32 C33 114.9(4) . . ?
C37 C32 B1 124.9(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.9(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 122.2(4) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 B1 119.6(3) . . ?
C43 C38 C39 115.2(3) . . ?
C43 C38 B1 125.1(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.7(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.5(4) . . ?
C42 C43 H43 118.8 . . ?
C45 C44 B1 119.3(3) . . ?
C49 C44 C45 115.1(4) . . ?
C49 C44 B1 125.5(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.5(5) . . ?
C48 C49 H49 118.7 . . ?
C51 C50 B1 119.1(3) . . ?
C55 C50 C51 115.4(3) . . ?
C55 C50 B1 125.3(3) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.7(4) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(4) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 119.0 . . ?
C54 C55 C50 122.0(4) . . ?
C54 C55 H55 119.0 . . ?
C32 B1 C38 111.8(3) . . ?
C32 B1 C44 106.0(3) . . ?
C32 B1 C50 111.3(3) . . ?
C38 B1 C50 105.0(3) . . ?
C44 B1 C38 111.6(3) . . ?
C44 B1 C50 111.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N3 C7 C8 174.7(4) . . . . ?
U1 N3 C11 C10 -173.4(3) . . . . ?
U1 N4 C12 C13 -155.3(4) . . . . ?
U1 N4 C16 C15 155.8(4) . . . . ?
U1 N5 C17 C18 -178.8(4) . . . . ?
U1 N5 C21 C20 177.8(6) . . . . ?
N3 C7 C8 C9 -0.5(8) . . . . ?
N4 C12 C13 C14 -0.7(8) . . . . ?
N5 C17 C18 C19 -0.6(8) . . . . ?
C1 Si1 N2 U1 -24.4(3) . . . . ?
C1 Si1 N2 Si2 157.2(2) . . . . ?
C2 Si1 N2 U1 -142.7(3) . . . . ?
C2 Si1 N2 Si2 39.0(3) . . . . ?
C3 Si1 N2 U1 95.2(2) . . . . ?
C3 Si1 N2 Si2 -83.2(3) . . . . ?
C4 Si2 N2 U1 -135.0(3) . . . . ?
C4 Si2 N2 Si1 43.4(4) . . . . ?
C5 Si2 N2 U1 -18.5(3) . . . . ?
C5 Si2 N2 Si1 159.8(2) . . . . ?
C6 Si2 N2 U1 101.4(3) . . . . ?
C6 Si2 N2 Si1 -80.3(3) . . . . ?
C7 N3 C11 C10 3.2(6) . . . . ?
C7 C8 C9 C10 2.9(8) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C9 C10 C11 N3 -0.8(7) . . . . ?
C11 N3 C7 C8 -2.5(7) . . . . ?
C12 N4 C16 C15 -2.7(7) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C14 C15 C16 N4 1.7(8) . . . . ?
C16 N4 C12 C13 2.2(7) . . . . ?
C17 N5 C21 C20 -2.1(9) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C18 C19 C20 C21 -2.2(11) . . . . ?
C19 C20 C21 N5 2.8(12) . . . . ?
C21 N5 C17 C18 1.1(7) . . . . ?
N6 C22 C23 C24 -1.7(16) . . . . ?
C22 N6 C26 C25 -5.7(14) . . . . ?
C22 C23 C24 C25 -0.9(15) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C24 C25 C26 N6 3.6(15) . . . . ?
C26 N6 C22 C23 4.9(15) . . . . ?
N7 C27 C28 C29 -0.4(10) . . . . ?
C27 N7 C31 C30 -1.4(13) . . . . ?
C27 C28 C29 C30 0.8(10) . . . . ?
C28 C29 C30 C31 -1.4(11) . . . . ?
C29 C30 C31 N7 1.8(13) . . . . ?
C31 N7 C27 C28 0.7(11) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C32 C37 C36 0.4(6) . . . . ?
C33 C32 B1 C38 177.7(3) . . . . ?
C33 C32 B1 C44 55.9(4) . . . . ?
C33 C32 B1 C50 -65.2(4) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C35 C36 C37 C32 0.5(7) . . . . ?
C37 C32 C33 C34 -1.1(6) . . . . ?
C37 C32 B1 C38 0.1(5) . . . . ?
C37 C32 B1 C44 -121.7(4) . . . . ?
C37 C32 B1 C50 117.2(4) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C38 C43 C42 0.5(6) . . . . ?
C39 C38 B1 C32 62.4(4) . . . . ?
C39 C38 B1 C44 -179.1(3) . . . . ?
C39 C38 B1 C50 -58.4(4) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 C38 -0.6(7) . . . . ?
C43 C38 C39 C40 0.1(6) . . . . ?
C43 C38 B1 C32 -120.7(4) . . . . ?
C43 C38 B1 C44 -2.2(5) . . . . ?
C43 C38 B1 C50 118.4(4) . . . . ?
C44 C45 C46 C47 0.6(6) . . . . ?
C45 C44 C49 C48 0.9(6) . . . . ?
C45 C44 B1 C32 57.8(4) . . . . ?
C45 C44 B1 C38 -64.1(4) . . . . ?
C45 C44 B1 C50 178.9(3) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
C46 C47 C48 C49 -1.3(7) . . . . ?
C47 C48 C49 C44 0.5(7) . . . . ?
C49 C44 C45 C46 -1.4(6) . . . . ?
C49 C44 B1 C32 -119.8(4) . . . . ?
C49 C44 B1 C38 118.3(4) . . . . ?
C49 C44 B1 C50 1.4(5) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C51 C50 C55 C54 -1.1(6) . . . . ?
C51 C50 B1 C32 -176.6(3) . . . . ?
C51 C50 B1 C38 -55.4(4) . . . . ?
C51 C50 B1 C44 65.5(4) . . . . ?
C51 C52 C53 C54 -1.1(7) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C53 C54 C55 C50 0.1(7) . . . . ?
C55 C50 C51 C52 1.1(6) . . . . ?
C55 C50 B1 C32 -0.8(5) . . . . ?
C55 C50 B1 C38 120.4(4) . . . . ?
C55 C50 B1 C44 -118.8(4) . . . . ?
B1 C32 C33 C34 -178.9(4) . . . . ?
B1 C32 C37 C36 178.1(4) . . . . ?
B1 C38 C39 C40 177.2(4) . . . . ?
B1 C38 C43 C42 -176.5(4) . . . . ?
B1 C44 C45 C46 -179.2(3) . . . . ?
B1 C44 C49 C48 178.5(4) . . . . ?
B1 C50 C51 C52 177.2(4) . . . . ?
B1 C50 C55 C54 -177.0(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 83 electrons were 
found in a volume of 352Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C5H5N] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 351.7 82.7 '2 py'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_mk-164
_database_code_depnum_ccdc_archive 'CCDC 2097072'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT971_mk-164              
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From U1              2.86 eA-3  
RESPONSE: Unfortunately, this sort of residual density is quite common 
          in structures containing Uranium. Absorption correction was applied
		  and this residual density is not certainly due to wrongly
		  assigned atom types or caused by unaccounted for twinning.
;
_vrf_PLAT973_mk-164              
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.85 eA-3  
RESPONSE: This electron density located on the metal is likely due
          to absorption effects. However, the collected data were 
		  corrected for absorption.
		  This residual density is certainly not due to wrongly
		  assigned atom types or caused by unaccounted for twinning.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H100 N O14 Si3 U, C24 H20 B, 0.5(C4 H10 O)'
_chemical_formula_sum            'C70 H125 B N O14.50 Si3 U'
_chemical_formula_weight         1545.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H125 B N O14.50 Si3 U'
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'
B B 0.0090 0.0039 '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                   13.6571(5)
_cell_length_b                   14.5356(5)
_cell_length_c                   22.7110(8)
_cell_angle_alpha                78.867(3)
_cell_angle_beta                 72.917(3)
_cell_angle_gamma                73.341(3)
_cell_volume                     4099.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18656
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.6240
_cell_measurement_theta_min      3.1260
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.408
_exptl_absorpt_coefficient_mu    6.435
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1614
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0100
0 0 1 0.0286
-1 0 0 0.0867
1 0 0 0.0545
-1 -1 -1 0.0370
1 1 1 0.0569
0 1 0 0.0429
0 -2 -1 0.0743

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 -0.9999 -0.0698 -0.0034 0.0149
-0.0000 -0.0000 0.9999 0.0698 0.0034 -0.0149
-1.0001 -0.0000 -0.0000 0.0363 0.1067 0.0460
1.0001 0.0000 0.0000 -0.0363 -0.1067 -0.0460
-1.0000 -1.0000 -1.0000 -0.0002 0.0283 0.1363
1.0000 1.0000 1.0000 0.0002 -0.0283 -0.1363
0.0000 1.0000 0.0000 -0.0333 0.0750 -0.0754
-0.0000 -2.0000 -1.0000 -0.0032 -0.1534 0.1656

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.750
_diffrn_reflns_theta_min         3.196
_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 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   2.00   1.00    4.00    --  -42.88 110.00  50.00   84
  2  ω     21.00  79.00   1.00    4.00    --   42.88-110.00 -44.00   58
  3  ω     70.00 108.00   1.00   16.00    --  102.23-110.00 -44.00   38
  4  ω    124.00 159.00   1.00   16.00    --  102.23 110.00  50.00   35
  5  ω    -47.00 -19.00   1.00    4.00    --  -42.88 -37.00  90.00   28
  6  ω   -114.00 -19.00   1.00    4.00    --  -42.88 -37.00-180.00   95
  7  ω   -105.00 -74.00   1.00    4.00    --  -42.88 -37.00  90.00   31
  8  ω   -116.00 -15.00   1.00    4.00    --  -42.88 -57.00 -60.00  101
  9  ω     27.00  66.00   1.00   16.00    --  102.23 -77.00 -60.00   39
 10  ω     27.00 103.00   1.00   16.00    --  102.23 -94.00   0.00   76
 11  ω     35.00 106.00   1.00   16.00    --  102.23 -94.00  90.00   71
 12  ω     32.00  75.00   1.00   16.00    --  102.23 -77.00 150.00   43
 13  ω    103.00 163.00   1.00   16.00    --  102.23 125.00 -30.00   60
 14  ω    103.00 135.00   1.00   16.00    --  102.23 -77.00 150.00   32
 15  ω     75.00 163.00   1.00   16.00    --  102.23  61.00-120.00   88
 16  ω    103.00 130.00   1.00   16.00    --  102.23 -77.00 -60.00   27
 17  ω    104.00 177.00   1.00   16.00    --  102.23  77.00 150.00   73
 18  ω     81.00 112.00   1.00   16.00    --  102.23-125.00-120.00   31
 19  ω     73.00 158.00   1.00   16.00    --  102.23  61.00 120.00   85
 20  ω    105.00 148.00   1.00   16.00    --  102.23  45.00  30.00   43
 21  ω     80.00 112.00   1.00   16.00    --  102.23  30.00  90.00   32
 22  ω    136.00 168.00   1.00   16.00    --  102.23  30.00  90.00   32
 23  ω     76.00 112.00   1.00   16.00    --  102.23-125.00 150.00   36
 24  ω     81.00 106.00   1.00   16.00    --  102.23 -94.00-180.00   25
 25  ω    103.00 162.00   1.00   16.00    --  102.23  77.00 -60.00   59
;
_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      -0.0363109000
_diffrn_orient_matrix_UB_12      -0.0333140000
_diffrn_orient_matrix_UB_13      0.0698097000
_diffrn_orient_matrix_UB_21      -0.1066812000
_diffrn_orient_matrix_UB_22      0.0750118000
_diffrn_orient_matrix_UB_23      0.0033688000
_diffrn_orient_matrix_UB_31      -0.0460172000
_diffrn_orient_matrix_UB_32      -0.0753498000
_diffrn_orient_matrix_UB_33      -0.0149463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13556
_reflns_number_total             15595
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         15595
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.029
_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)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B,H1C} of C84, All C(H,H) groups
 At 1.5 times of:
  {H84A,H84B,H84C} of C84, {H82A,H82B,H82C} of C82, {H32A,H32B,H32C} of C32,
  {H47A,H47B,H47C} of C47, {H28A,H28B,H28C} of C28, {H30A,H30B,H30C} of C30,
  {H43A,H43B,H43C} of C43, {H52A,H52B,H52C} of C52, {H26A,H26B,H26C} of C26,
  {H46A,H46B,H46C} of C46, {H31A,H31B,H31C} of C31, {H48A,H48B,H48C} of C48,
  {H50A,H50B,H50C} of C50, {H51A,H51B,H51C} of C51, {H42A,H42B,H42C} of C42,
  {H27A,H27B,H27C} of C27, {H44A,H44B,H44C} of C44, {H24A,H24B,H24C} of C24,
  {H2A,H2B,H2C} of C2, {H12A,H12B,H12C} of C12, {H22A,H22B,H22C} of C22, {H11A,
  H11B,H11C} of C11, {H23A,H23B,H23C} of C23, {H7A,H7B,H7C} of C7, {H8A,H8B,
  H8C} of C8, {H4A,H4B,H4C} of C4, {H3A,H3B,H3C} of C3, {H6A,H6B,H6C} of C6,
  {H10A,H10B,H10C} of C10
2. Restrained distances
 O81-C81
 1.41 with sigma of 0.02
 C83-C84
 1.5 with sigma of 0.02
 O81-C83
 1.42 with sigma of 0.02
 C82-C81
 1.48 with sigma of 0.02
 N1-H1A = N1-H1B = N1-H1C
 1 with sigma of 0.02
 O81-C82 = O81-C84
 2.37 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O81 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: O81(0.5) C81(0.5) H81A(0.5) H81B(0.5) C82(0.5) H82A(0.5) H82B(0.5)
 H82C(0.5) C83(0.5) H83A(0.5) H83B(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C71(H71A,
 H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C81(H81A,H81B),
 C83(H83A,H83B)
5.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), 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), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.65829(2) 0.22538(2) 0.75530(2) 0.03003(6) Uani 1 1 d . . . . .
Si1 Si 0.51678(11) 0.45825(9) 0.81523(7) 0.0365(3) Uani 1 1 d . . . . .
Si2 Si 0.79472(11) 0.04760(9) 0.86521(7) 0.0354(3) Uani 1 1 d . . . . .
Si3 Si 0.43726(11) 0.16898(10) 0.72266(7) 0.0353(3) Uani 1 1 d . . . . .
O1 O 0.5832(3) 0.3499(2) 0.80452(17) 0.0375(7) Uani 1 1 d . . . . .
O2 O 0.4885(3) 0.5061(2) 0.74894(19) 0.0424(8) Uani 1 1 d . . . . .
O3 O 0.5820(3) 0.5176(3) 0.8364(2) 0.0475(9) Uani 1 1 d . . . . .
O4 O 0.4057(3) 0.4645(3) 0.86750(19) 0.0436(8) Uani 1 1 d . . . . .
O21 O 0.7238(3) 0.1244(3) 0.82361(17) 0.0402(8) Uani 1 1 d . . . . .
O22 O 0.8296(3) 0.0985(3) 0.91099(19) 0.0469(9) Uani 1 1 d . . . . .
O23 O 0.7336(3) -0.0308(3) 0.9086(2) 0.0482(9) Uani 1 1 d . . . . .
O24 O 0.9017(3) 0.0026(3) 0.8154(2) 0.0459(9) Uani 1 1 d . . . . .
O41 O 0.5298(3) 0.1732(2) 0.75293(17) 0.0374(7) Uani 1 1 d . . . . .
O42 O 0.3248(3) 0.1737(2) 0.77309(17) 0.0377(7) Uani 1 1 d . . . . .
O43 O 0.4637(3) 0.0729(3) 0.6892(2) 0.0471(9) Uani 1 1 d . . . . .
O44 O 0.4373(3) 0.2602(3) 0.66757(18) 0.0441(9) Uani 1 1 d . . . . .
O61 O 0.8263(3) 0.2770(3) 0.71006(18) 0.0416(8) Uani 1 1 d . . . . .
O71 O 0.7564(3) 0.1293(3) 0.66871(19) 0.0454(9) Uani 1 1 d . . . . .
N1 N 0.6027(4) 0.3491(3) 0.6682(2) 0.0391(9) Uani 1 1 d D . . . .
C1 C 0.4154(5) 0.5969(4) 0.7330(3) 0.0488(13) Uani 1 1 d . . . . .
C2 C 0.3060(5) 0.5803(5) 0.7495(4) 0.0600(16) Uani 1 1 d . . . . .
H2A H 0.305669 0.531109 0.725539 0.090 Uiso 1 1 calc R U . . .
H2B H 0.255851 0.640842 0.739866 0.090 Uiso 1 1 calc R U . . .
H2C H 0.285330 0.558002 0.793928 0.090 Uiso 1 1 calc R U . . .
C3 C 0.4555(6) 0.6202(5) 0.6642(4) 0.0623(17) Uani 1 1 d . . . . .
H3A H 0.527045 0.629518 0.654909 0.093 Uiso 1 1 calc R U . . .
H3B H 0.408727 0.679613 0.649636 0.093 Uiso 1 1 calc R U . . .
H3C H 0.457003 0.566814 0.643150 0.093 Uiso 1 1 calc R U . . .
C4 C 0.4183(6) 0.6759(4) 0.7669(4) 0.0668(19) Uani 1 1 d . . . . .
H4A H 0.393122 0.659000 0.811728 0.100 Uiso 1 1 calc R U . . .
H4B H 0.372664 0.737256 0.753754 0.100 Uiso 1 1 calc R U . . .
H4C H 0.490924 0.682556 0.757214 0.100 Uiso 1 1 calc R U . . .
C5 C 0.6904(5) 0.5243(4) 0.8156(3) 0.0520(14) Uani 1 1 d . . . . .
C6 C 0.7317(5) 0.5221(5) 0.7469(3) 0.0564(15) Uani 1 1 d . . . . .
H6A H 0.728204 0.461145 0.736201 0.085 Uiso 1 1 calc R U . . .
H6B H 0.805227 0.527104 0.734198 0.085 Uiso 1 1 calc R U . . .
H6C H 0.688733 0.576464 0.725474 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6896(6) 0.6209(6) 0.8334(5) 0.081(3) Uani 1 1 d . . . . .
H7A H 0.646270 0.673931 0.811349 0.121 Uiso 1 1 calc R U . . .
H7B H 0.762033 0.628686 0.822130 0.121 Uiso 1 1 calc R U . . .
H7C H 0.660100 0.621881 0.878276 0.121 Uiso 1 1 calc R U . . .
C8 C 0.7554(6) 0.4414(6) 0.8509(4) 0.0670(18) Uani 1 1 d . . . . .
H8A H 0.730601 0.447955 0.895348 0.101 Uiso 1 1 calc R U . . .
H8B H 0.829999 0.443027 0.836231 0.101 Uiso 1 1 calc R U . . .
H8C H 0.747558 0.379760 0.843850 0.101 Uiso 1 1 calc R U . . .
C9 C 0.3768(5) 0.4666(4) 0.9335(3) 0.0467(13) Uani 1 1 d . . . . .
C10 C 0.3624(7) 0.5701(6) 0.9453(4) 0.075(2) Uani 1 1 d . . . . .
H10A H 0.430103 0.588094 0.929065 0.112 Uiso 1 1 calc R U . . .
H10B H 0.337541 0.574518 0.989981 0.112 Uiso 1 1 calc R U . . .
H10C H 0.310364 0.614095 0.924362 0.112 Uiso 1 1 calc R U . . .
C11 C 0.4596(6) 0.3970(7) 0.9621(4) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.465952 0.331192 0.954471 0.107 Uiso 1 1 calc R U . . .
H11B H 0.439387 0.400323 1.006946 0.107 Uiso 1 1 calc R U . . .
H11C H 0.527524 0.413980 0.943732 0.107 Uiso 1 1 calc R U . . .
C12 C 0.2730(5) 0.4377(6) 0.9578(3) 0.0612(17) Uani 1 1 d . . . . .
H12A H 0.250518 0.436190 1.003011 0.092 Uiso 1 1 calc R U . . .
H12B H 0.281702 0.373500 0.946597 0.092 Uiso 1 1 calc R U . . .
H12C H 0.219297 0.484843 0.939438 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7807(6) 0.1280(5) 0.9717(3) 0.0534(14) Uani 1 1 d . . . . .
C22 C 0.6661(6) 0.1830(7) 0.9749(5) 0.083(3) Uani 1 1 d . . . . .
H22A H 0.664154 0.237507 0.941845 0.124 Uiso 1 1 calc R U . . .
H22B H 0.633535 0.207333 1.015272 0.124 Uiso 1 1 calc R U . . .
H22C H 0.627079 0.139506 0.969479 0.124 Uiso 1 1 calc R U . . .
C23 C 0.8426(7) 0.1956(6) 0.9781(4) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.916592 0.160477 0.974577 0.108 Uiso 1 1 calc R U . . .
H23B H 0.812474 0.219685 1.018702 0.108 Uiso 1 1 calc R U . . .
H23C H 0.838677 0.250178 0.945263 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7901(10) 0.0414(7) 1.0198(4) 0.091(3) Uani 1 1 d . . . . .
H24A H 0.746229 0.000452 1.016934 0.137 Uiso 1 1 calc R U . . .
H24B H 0.766288 0.062751 1.061195 0.137 Uiso 1 1 calc R U . . .
H24C H 0.864030 0.004375 1.012739 0.137 Uiso 1 1 calc R U . . .
C25 C 0.6703(5) -0.0865(4) 0.8972(3) 0.0475(13) Uani 1 1 d . . . . .
C26 C 0.5577(6) -0.0216(6) 0.9032(4) 0.0631(17) Uani 1 1 d . . . . .
H26A H 0.558499 0.032472 0.869837 0.095 Uiso 1 1 calc R U . . .
H26B H 0.531855 0.003612 0.943426 0.095 Uiso 1 1 calc R U . . .
H26C H 0.510903 -0.059478 0.899999 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6714(8) -0.1714(6) 0.9476(4) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.623053 -0.208265 0.945254 0.120 Uiso 1 1 calc R U . . .
H27B H 0.648658 -0.147699 0.988270 0.120 Uiso 1 1 calc R U . . .
H27C H 0.743089 -0.213223 0.941989 0.120 Uiso 1 1 calc R U . . .
C28 C 0.7154(6) -0.1167(5) 0.8326(3) 0.0593(16) Uani 1 1 d . . . . .
H28A H 0.673995 -0.157080 0.825977 0.089 Uiso 1 1 calc R U . . .
H28B H 0.789004 -0.153635 0.828042 0.089 Uiso 1 1 calc R U . . .
H28C H 0.712348 -0.059078 0.801955 0.089 Uiso 1 1 calc R U . . .
C29 C 1.0052(4) -0.0552(4) 0.8224(3) 0.0481(13) Uani 1 1 d . . . . .
C30 C 1.0657(6) 0.0108(5) 0.8322(4) 0.0645(18) Uani 1 1 d . . . . .
H30A H 1.134131 -0.027737 0.838762 0.097 Uiso 1 1 calc R U . . .
H30B H 1.025067 0.044339 0.868560 0.097 Uiso 1 1 calc R U . . .
H30C H 1.076890 0.058391 0.795450 0.097 Uiso 1 1 calc R U . . .
C31 C 0.9914(7) -0.1339(5) 0.8773(5) 0.077(2) Uani 1 1 d . . . . .
H31A H 1.060692 -0.176558 0.879351 0.115 Uiso 1 1 calc R U . . .
H31B H 0.946308 -0.171617 0.871876 0.115 Uiso 1 1 calc R U . . .
H31C H 0.958515 -0.103893 0.915766 0.115 Uiso 1 1 calc R U . . .
C32 C 1.0580(6) -0.0995(6) 0.7629(4) 0.078(2) Uani 1 1 d . . . . .
H32A H 1.069864 -0.048270 0.728518 0.117 Uiso 1 1 calc R U . . .
H32B H 1.012758 -0.135104 0.755388 0.117 Uiso 1 1 calc R U . . .
H32C H 1.125970 -0.143868 0.766066 0.117 Uiso 1 1 calc R U . . .
C41 C 0.2707(4) 0.2316(4) 0.8239(3) 0.0407(11) Uani 1 1 d . . . . .
C42 C 0.2819(5) 0.3345(4) 0.8047(3) 0.0467(13) Uani 1 1 d . . . . .
H42A H 0.247010 0.372003 0.839957 0.070 Uiso 1 1 calc R U . . .
H42B H 0.248834 0.363790 0.770363 0.070 Uiso 1 1 calc R U . . .
H42C H 0.356940 0.334482 0.791302 0.070 Uiso 1 1 calc R U . . .
C43 C 0.3172(6) 0.1856(5) 0.8786(3) 0.0587(16) Uani 1 1 d . . . . .
H43A H 0.387940 0.196310 0.870173 0.088 Uiso 1 1 calc R U . . .
H43B H 0.321978 0.115975 0.885071 0.088 Uiso 1 1 calc R U . . .
H43C H 0.271801 0.214723 0.915864 0.088 Uiso 1 1 calc R U . . .
C44 C 0.1562(5) 0.2276(5) 0.8382(3) 0.0554(15) Uani 1 1 d . . . . .
H44A H 0.113607 0.267868 0.871201 0.083 Uiso 1 1 calc R U . . .
H44B H 0.150909 0.160580 0.851897 0.083 Uiso 1 1 calc R U . . .
H44C H 0.130211 0.251645 0.800860 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4383(5) -0.0195(4) 0.7086(3) 0.0529(15) Uani 1 1 d . . . . .
C46 C 0.4551(11) -0.0573(6) 0.7718(5) 0.106(4) Uani 1 1 d . . . . .
H46A H 0.404124 -0.015596 0.801958 0.159 Uiso 1 1 calc R U . . .
H46B H 0.527040 -0.057975 0.771801 0.159 Uiso 1 1 calc R U . . .
H46C H 0.445168 -0.123195 0.783010 0.159 Uiso 1 1 calc R U . . .
C47 C 0.3246(6) -0.0076(5) 0.7100(4) 0.071(2) Uani 1 1 d . . . . .
H47A H 0.305187 -0.069246 0.726134 0.107 Uiso 1 1 calc R U . . .
H47B H 0.315021 0.012542 0.667889 0.107 Uiso 1 1 calc R U . . .
H47C H 0.279470 0.041720 0.736863 0.107 Uiso 1 1 calc R U . . .
C48 C 0.5082(8) -0.0828(6) 0.6604(6) 0.109(4) Uani 1 1 d . . . . .
H48A H 0.499135 -0.148788 0.673297 0.163 Uiso 1 1 calc R U . . .
H48B H 0.581981 -0.082967 0.655417 0.163 Uiso 1 1 calc R U . . .
H48C H 0.489275 -0.058067 0.620864 0.163 Uiso 1 1 calc R U . . .
C49 C 0.3840(5) 0.2916(5) 0.6175(3) 0.0495(13) Uani 1 1 d . . . . .
C50 C 0.2800(6) 0.2627(5) 0.6349(4) 0.0612(17) Uani 1 1 d . . . . .
H50A H 0.236688 0.286083 0.674418 0.092 Uiso 1 1 calc R U . . .
H50B H 0.293688 0.192080 0.639150 0.092 Uiso 1 1 calc R U . . .
H50C H 0.242462 0.291244 0.602486 0.092 Uiso 1 1 calc R U . . .
C51 C 0.4582(7) 0.2541(7) 0.5600(4) 0.076(2) Uani 1 1 d . . . . .
H51A H 0.425516 0.279006 0.525206 0.114 Uiso 1 1 calc R U . . .
H51B H 0.474485 0.183251 0.565632 0.114 Uiso 1 1 calc R U . . .
H51C H 0.523555 0.275245 0.551355 0.114 Uiso 1 1 calc R U . . .
C52 C 0.3594(6) 0.4027(5) 0.6097(3) 0.0622(17) Uani 1 1 d . . . . .
H52A H 0.319203 0.429020 0.578300 0.093 Uiso 1 1 calc R U . . .
H52B H 0.425629 0.423356 0.596491 0.093 Uiso 1 1 calc R U . . .
H52C H 0.317611 0.426477 0.649332 0.093 Uiso 1 1 calc R U . . .
C61 C 0.9160(5) 0.2386(6) 0.7372(3) 0.0615(17) Uani 1 1 d . . . . .
H61A H 0.916186 0.172482 0.758629 0.074 Uiso 1 1 calc R U . . .
H61B H 0.914379 0.280457 0.767208 0.074 Uiso 1 1 calc R U . . .
C62 C 1.0114(5) 0.2377(6) 0.6827(4) 0.0665(19) Uani 1 1 d . . . . .
H62A H 1.031271 0.178176 0.662375 0.080 Uiso 1 1 calc R U . . .
H62B H 1.072644 0.243232 0.695411 0.080 Uiso 1 1 calc R U . . .
C63 C 0.9722(5) 0.3268(5) 0.6403(3) 0.0583(16) Uani 1 1 d . . . . .
H63A H 0.974033 0.386580 0.654275 0.070 Uiso 1 1 calc R U . . .
H63B H 1.014853 0.323065 0.596912 0.070 Uiso 1 1 calc R U . . .
C64 C 0.8604(5) 0.3230(5) 0.6468(3) 0.0500(13) Uani 1 1 d . . . . .
H64A H 0.814935 0.388929 0.640803 0.060 Uiso 1 1 calc R U . . .
H64B H 0.857947 0.284408 0.616025 0.060 Uiso 1 1 calc R U . . .
C71 C 0.8392(6) 0.0427(5) 0.6762(3) 0.0609(17) Uani 1 1 d . . . . .
H71A H 0.842927 0.026206 0.720010 0.073 Uiso 1 1 calc R U . . .
H71B H 0.908791 0.050910 0.649854 0.073 Uiso 1 1 calc R U . . .
C72 C 0.8063(8) -0.0337(5) 0.6558(4) 0.081(3) Uani 1 1 d . . . . .
H72A H 0.867319 -0.088546 0.643173 0.097 Uiso 1 1 calc R U . . .
H72B H 0.751205 -0.058122 0.689155 0.097 Uiso 1 1 calc R U . . .
C73 C 0.7639(8) 0.0197(6) 0.6019(4) 0.079(2) Uani 1 1 d . . . . .
H73A H 0.707356 -0.006938 0.598022 0.095 Uiso 1 1 calc R U . . .
H73B H 0.820799 0.014466 0.562922 0.095 Uiso 1 1 calc R U . . .
C74 C 0.7210(6) 0.1232(6) 0.6145(3) 0.0599(17) Uani 1 1 d . . . . .
H74A H 0.749046 0.166960 0.578258 0.072 Uiso 1 1 calc R U . . .
H74B H 0.642873 0.141200 0.623725 0.072 Uiso 1 1 calc R U . . .
O81 O 0.999(8) 0.5019(17) 0.9969(19) 0.054(2) Uani 0.5 1 d D U P A -1
C81 C 0.9868(12) 0.5931(10) 0.9597(7) 0.061(3) Uani 0.5 1 d D U P A -1
H81A H 0.925456 0.606177 0.941880 0.073 Uiso 0.5 1 calc R U P A -1
H81B H 1.050969 0.594625 0.925385 0.073 Uiso 0.5 1 calc R U P A -1
C82 C 0.970(2) 0.6665(15) 1.0022(11) 0.064(5) Uani 0.5 1 d D U P A -1
H82A H 0.958258 0.731457 0.979291 0.096 Uiso 0.5 1 calc R U P A -1
H82B H 1.032192 0.653924 1.018277 0.096 Uiso 0.5 1 calc R U P A -1
H82C H 0.907788 0.662111 1.036874 0.096 Uiso 0.5 1 calc R U P A -1
C83 C 1.0029(11) 0.4246(9) 0.9654(7) 0.058(3) Uani 0.5 1 d D U P A -1
H83A H 1.067240 0.414186 0.930635 0.070 Uiso 0.5 1 calc R U P A -1
H83B H 0.940222 0.438968 0.948596 0.070 Uiso 0.5 1 calc R U P A -1
C84 C 1.005(3) 0.3364(16) 1.0129(12) 0.085(8) Uani 0.5 1 d D U P A -1
H84A H 1.005055 0.281226 0.993921 0.128 Uiso 0.5 1 calc R U P A -1
H84B H 0.942156 0.348825 1.047754 0.128 Uiso 0.5 1 calc R U P A -1
H84C H 1.068587 0.321789 1.027952 0.128 Uiso 0.5 1 calc R U P A -1
H1A H 0.554(7) 0.321(7) 0.656(5) 0.102 Uiso 1 1 d D U . . .
H1B H 0.568(7) 0.408(4) 0.689(4) 0.102 Uiso 1 1 d D U . . .
H1C H 0.660(6) 0.354(7) 0.630(3) 0.102 Uiso 1 1 d D U . . .
C101 C 1.0562(4) 0.2744(3) 0.4276(3) 0.0391(11) Uani 1 1 d . . . . .
C102 C 1.1502(5) 0.2845(4) 0.3845(3) 0.0454(12) Uani 1 1 d . . . . .
H102 H 1.147586 0.312552 0.343406 0.054 Uiso 1 1 calc R U . . .
C103 C 1.2474(5) 0.2556(4) 0.3988(3) 0.0519(14) Uani 1 1 d . . . . .
H103 H 1.309411 0.264142 0.367907 0.062 Uiso 1 1 calc R U . . .
C104 C 1.2536(5) 0.2137(4) 0.4591(3) 0.0532(15) Uani 1 1 d . . . . .
H104 H 1.319719 0.193573 0.469444 0.064 Uiso 1 1 calc R U . . .
C105 C 1.1629(5) 0.2023(4) 0.5029(3) 0.0496(14) Uani 1 1 d . . . . .
H105 H 1.166176 0.173745 0.543785 0.059 Uiso 1 1 calc R U . . .
C106 C 1.0658(5) 0.2323(4) 0.4877(3) 0.0423(12) Uani 1 1 d . . . . .
H106 H 1.003999 0.224196 0.518869 0.051 Uiso 1 1 calc R U . . .
C107 C 0.8580(5) 0.3817(4) 0.4635(3) 0.0403(11) Uani 1 1 d . . . . .
C108 C 0.8931(5) 0.4527(4) 0.4804(3) 0.0449(12) Uani 1 1 d . . . . .
H108 H 0.965722 0.453024 0.465367 0.054 Uiso 1 1 calc R U . . .
C109 C 0.8265(5) 0.5220(4) 0.5180(3) 0.0511(14) Uani 1 1 d . . . . .
H109 H 0.853434 0.569294 0.527450 0.061 Uiso 1 1 calc R U . . .
C110 C 0.7214(5) 0.5224(4) 0.5415(3) 0.0530(14) Uani 1 1 d . . . . .
H110 H 0.675234 0.569496 0.567439 0.064 Uiso 1 1 calc R U . . .
C111 C 0.6841(5) 0.4532(5) 0.5269(3) 0.0517(14) Uani 1 1 d . . . . .
H111 H 0.611606 0.452840 0.542878 0.062 Uiso 1 1 calc R U . . .
C112 C 0.7514(4) 0.3842(4) 0.4892(3) 0.0431(12) Uani 1 1 d . . . . .
H112 H 0.723653 0.336789 0.480472 0.052 Uiso 1 1 calc R U . . .
C113 C 0.8916(4) 0.2154(4) 0.4147(3) 0.0404(11) Uani 1 1 d . . . . .
C114 C 0.8049(5) 0.2272(4) 0.3911(3) 0.0517(14) Uani 1 1 d . . . . .
H114 H 0.774073 0.289998 0.373853 0.062 Uiso 1 1 calc R U . . .
C115 C 0.7616(6) 0.1518(4) 0.3916(3) 0.0568(16) Uani 1 1 d . . . . .
H115 H 0.702156 0.163947 0.375014 0.068 Uiso 1 1 calc R U . . .
C116 C 0.8038(6) 0.0592(4) 0.4159(3) 0.0539(15) Uani 1 1 d . . . . .
H116 H 0.773740 0.007310 0.416927 0.065 Uiso 1 1 calc R U . . .
C117 C 0.8912(5) 0.0443(4) 0.4387(3) 0.0502(14) Uani 1 1 d . . . . .
H117 H 0.923150 -0.019041 0.454604 0.060 Uiso 1 1 calc R U . . .
C118 C 0.9327(5) 0.1211(4) 0.4387(3) 0.0440(12) Uani 1 1 d . . . . .
H118 H 0.991513 0.108802 0.455840 0.053 Uiso 1 1 calc R U . . .
C119 C 0.9513(4) 0.3677(4) 0.3418(3) 0.0406(11) Uani 1 1 d . . . . .
C120 C 0.9911(6) 0.3175(4) 0.2899(3) 0.0523(14) Uani 1 1 d . . . . .
H120 H 1.008216 0.248818 0.296455 0.063 Uiso 1 1 calc R U . . .
C121 C 1.0070(6) 0.3622(5) 0.2294(3) 0.0565(15) Uani 1 1 d . . . . .
H121 H 1.035413 0.324349 0.195788 0.068 Uiso 1 1 calc R U . . .
C122 C 0.9815(5) 0.4619(5) 0.2182(3) 0.0523(14) Uani 1 1 d . . . . .
H122 H 0.990047 0.493643 0.177005 0.063 Uiso 1 1 calc R U . . .
C123 C 0.9433(5) 0.5139(4) 0.2682(3) 0.0511(14) Uani 1 1 d . . . . .
H123 H 0.927512 0.582571 0.261156 0.061 Uiso 1 1 calc R U . . .
C124 C 0.9273(4) 0.4685(4) 0.3285(3) 0.0430(12) Uani 1 1 d . . . . .
H124 H 0.899177 0.506883 0.361843 0.052 Uiso 1 1 calc R U . . .
B1 B 0.9391(5) 0.3088(4) 0.4128(3) 0.0392(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.150(3) . ?
U1 O21 2.132(3) . ?
U1 O41 2.120(3) . ?
U1 O61 2.487(3) . ?
U1 O71 2.460(4) . ?
U1 N1 2.539(4) . ?
Si1 O1 1.600(4) . ?
Si1 O2 1.638(4) . ?
Si1 O3 1.620(4) . ?
Si1 O4 1.620(4) . ?
Si2 O21 1.609(4) . ?
Si2 O22 1.626(4) . ?
Si2 O23 1.612(4) . ?
Si2 O24 1.616(4) . ?
Si3 O41 1.626(3) . ?
Si3 O42 1.616(4) . ?
Si3 O43 1.618(4) . ?
Si3 O44 1.638(4) . ?
O2 C1 1.464(6) . ?
O3 C5 1.441(7) . ?
O4 C9 1.437(7) . ?
O22 C21 1.434(8) . ?
O23 C25 1.442(6) . ?
O24 C29 1.459(7) . ?
O42 C41 1.450(6) . ?
O43 C45 1.438(7) . ?
O44 C49 1.457(7) . ?
O61 C61 1.452(7) . ?
O61 C64 1.464(7) . ?
O71 C71 1.452(8) . ?
O71 C74 1.474(7) . ?
N1 H1A 0.99(2) . ?
N1 H1B 0.99(2) . ?
N1 H1C 0.99(2) . ?
C1 C2 1.508(9) . ?
C1 C3 1.501(10) . ?
C1 C4 1.517(9) . ?
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 1.499(9) . ?
C5 C7 1.530(8) . ?
C5 C8 1.522(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 1.526(9) . ?
C9 C11 1.499(10) . ?
C9 C12 1.511(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.528(11) . ?
C21 C23 1.517(9) . ?
C21 C24 1.502(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.540(10) . ?
C25 C27 1.513(9) . ?
C25 C28 1.513(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.514(9) . ?
C29 C31 1.527(10) . ?
C29 C32 1.502(10) . ?
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 1.514(8) . ?
C41 C43 1.514(8) . ?
C41 C44 1.516(8) . ?
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 1.494(11) . ?
C45 C47 1.503(10) . ?
C45 C48 1.492(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.516(9) . ?
C49 C51 1.487(10) . ?
C49 C52 1.538(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.520(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.506(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.501(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.493(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O81 C81 1.422(19) . ?
O81 C83 1.423(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.499(17) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.507(18) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C101 C102 1.394(8) . ?
C101 C106 1.410(8) . ?
C101 B1 1.648(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.404(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.372(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.395(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.409(8) . ?
C107 C112 1.394(8) . ?
C107 B1 1.650(8) . ?
C108 H108 0.9500 . ?
C108 C109 1.386(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.376(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.379(10) . ?
C111 H111 0.9500 . ?
C111 C112 1.389(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.393(8) . ?
C113 C118 1.393(8) . ?
C113 B1 1.653(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.384(8) . ?
C115 H115 0.9500 . ?
C115 C116 1.380(9) . ?
C116 H116 0.9500 . ?
C116 C117 1.383(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.389(8) . ?
C118 H118 0.9500 . ?
C119 C120 1.394(9) . ?
C119 C124 1.399(8) . ?
C119 B1 1.658(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.385(9) . ?
C121 H121 0.9500 . ?
C121 C122 1.381(9) . ?
C122 H122 0.9500 . ?
C122 C123 1.375(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.386(9) . ?
C124 H124 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O61 93.28(13) . . ?
O1 U1 O71 159.40(14) . . ?
O1 U1 N1 80.03(14) . . ?
O21 U1 O1 101.22(14) . . ?
O21 U1 O61 91.34(13) . . ?
O21 U1 O71 95.39(14) . . ?
O21 U1 N1 172.99(14) . . ?
O41 U1 O1 103.53(14) . . ?
O41 U1 O21 103.07(13) . . ?
O41 U1 O61 155.05(14) . . ?
O41 U1 O71 84.25(14) . . ?
O41 U1 N1 83.21(13) . . ?
O61 U1 N1 81.68(13) . . ?
O71 U1 O61 74.09(13) . . ?
O71 U1 N1 82.04(15) . . ?
O1 Si1 O2 104.90(19) . . ?
O1 Si1 O3 111.9(2) . . ?
O1 Si1 O4 113.7(2) . . ?
O3 Si1 O2 112.6(2) . . ?
O4 Si1 O2 107.2(2) . . ?
O4 Si1 O3 106.6(2) . . ?
O21 Si2 O22 112.7(2) . . ?
O21 Si2 O23 112.1(2) . . ?
O21 Si2 O24 104.1(2) . . ?
O23 Si2 O22 106.7(2) . . ?
O23 Si2 O24 114.6(2) . . ?
O24 Si2 O22 106.6(2) . . ?
O41 Si3 O44 103.07(18) . . ?
O42 Si3 O41 112.7(2) . . ?
O42 Si3 O43 106.77(19) . . ?
O42 Si3 O44 114.2(2) . . ?
O43 Si3 O41 113.6(2) . . ?
O43 Si3 O44 106.5(2) . . ?
Si1 O1 U1 157.2(2) . . ?
C1 O2 Si1 130.5(4) . . ?
C5 O3 Si1 132.7(4) . . ?
C9 O4 Si1 132.9(3) . . ?
Si2 O21 U1 168.9(2) . . ?
C21 O22 Si2 134.1(4) . . ?
C25 O23 Si2 132.9(4) . . ?
C29 O24 Si2 132.1(4) . . ?
Si3 O41 U1 153.4(2) . . ?
C41 O42 Si3 131.8(3) . . ?
C45 O43 Si3 134.0(4) . . ?
C49 O44 Si3 132.7(3) . . ?
C61 O61 U1 121.7(3) . . ?
C61 O61 C64 109.9(4) . . ?
C64 O61 U1 126.0(3) . . ?
C71 O71 U1 121.2(4) . . ?
C71 O71 C74 107.3(5) . . ?
C74 O71 U1 127.7(4) . . ?
U1 N1 H1A 103(6) . . ?
U1 N1 H1B 103(6) . . ?
U1 N1 H1C 114(6) . . ?
H1A N1 H1B 114(8) . . ?
H1A N1 H1C 105(8) . . ?
H1B N1 H1C 117(8) . . ?
O2 C1 C2 108.6(5) . . ?
O2 C1 C3 104.6(5) . . ?
O2 C1 C4 110.2(5) . . ?
C2 C1 C4 111.2(6) . . ?
C3 C1 C2 111.5(6) . . ?
C3 C1 C4 110.5(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 111.4(5) . . ?
O3 C5 C7 105.3(5) . . ?
O3 C5 C8 108.1(5) . . ?
C6 C5 C7 110.7(6) . . ?
C6 C5 C8 111.3(6) . . ?
C8 C5 C7 109.8(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 107.8(5) . . ?
O4 C9 C11 110.5(5) . . ?
O4 C9 C12 106.1(5) . . ?
C11 C9 C10 111.4(6) . . ?
C11 C9 C12 110.5(6) . . ?
C12 C9 C10 110.2(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 . . ?
O22 C21 C22 109.0(6) . . ?
O22 C21 C23 105.0(6) . . ?
O22 C21 C24 109.8(6) . . ?
C23 C21 C22 109.9(6) . . ?
C24 C21 C22 112.7(8) . . ?
C24 C21 C23 110.3(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 107.5(5) . . ?
O23 C25 C27 105.5(5) . . ?
O23 C25 C28 110.0(5) . . ?
C27 C25 C26 110.7(6) . . ?
C27 C25 C28 113.0(6) . . ?
C28 C25 C26 109.8(5) . . ?
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 108.8(5) . . ?
O24 C29 C31 109.6(5) . . ?
O24 C29 C32 105.4(5) . . ?
C30 C29 C31 110.9(6) . . ?
C32 C29 C30 111.5(6) . . ?
C32 C29 C31 110.5(6) . . ?
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 110.6(4) . . ?
O42 C41 C43 108.4(5) . . ?
O42 C41 C44 104.6(4) . . ?
C42 C41 C44 111.1(5) . . ?
C43 C41 C42 110.8(5) . . ?
C43 C41 C44 111.1(5) . . ?
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 109.7(5) . . ?
O43 C45 C47 109.0(6) . . ?
O43 C45 C48 105.8(6) . . ?
C46 C45 C47 109.7(8) . . ?
C48 C45 C46 112.9(9) . . ?
C48 C45 C47 109.6(6) . . ?
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 111.5(5) . . ?
O44 C49 C51 108.5(5) . . ?
O44 C49 C52 105.1(5) . . ?
C50 C49 C52 107.9(6) . . ?
C51 C49 C50 113.5(6) . . ?
C51 C49 C52 110.0(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61 C61 H61A 110.8 . . ?
O61 C61 H61B 110.8 . . ?
O61 C61 C62 104.6(6) . . ?
H61A C61 H61B 108.9 . . ?
C62 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C61 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
C61 C62 C63 102.1(6) . . ?
H62A C62 H62B 109.2 . . ?
C63 C62 H62A 111.4 . . ?
C63 C62 H62B 111.4 . . ?
C62 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 C62 102.7(5) . . ?
C64 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
O61 C64 C63 104.7(5) . . ?
O61 C64 H64A 110.8 . . ?
O61 C64 H64B 110.8 . . ?
C63 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
O71 C71 H71A 111.0 . . ?
O71 C71 H71B 111.0 . . ?
O71 C71 C72 103.6(6) . . ?
H71A C71 H71B 109.0 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C73 C72 C71 102.4(6) . . ?
C73 C72 H72A 111.3 . . ?
C73 C72 H72B 111.3 . . ?
C72 C73 H73A 110.5 . . ?
C72 C73 H73B 110.5 . . ?
C72 C73 C74 106.2(6) . . ?
H73A C73 H73B 108.7 . . ?
C74 C73 H73A 110.5 . . ?
C74 C73 H73B 110.5 . . ?
O71 C74 C73 105.4(6) . . ?
O71 C74 H74A 110.7 . . ?
O71 C74 H74B 110.7 . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C81 O81 C83 113(2) . . ?
O81 C81 H81A 110.5 . . ?
O81 C81 H81B 110.5 . . ?
O81 C81 C82 105.9(15) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O81 C83 H83A 110.5 . . ?
O81 C83 H83B 110.5 . . ?
O81 C83 C84 106.1(16) . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C102 C101 C106 115.5(5) . . ?
C102 C101 B1 124.6(5) . . ?
C106 C101 B1 119.9(5) . . ?
C101 C102 H102 118.5 . . ?
C103 C102 C101 123.1(6) . . ?
C103 C102 H102 118.5 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.7(6) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 120.5 . . ?
C105 C104 C103 119.0(6) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.4(6) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 H106 118.8 . . ?
C105 C106 C101 122.3(6) . . ?
C105 C106 H106 118.8 . . ?
C108 C107 B1 120.1(5) . . ?
C112 C107 C108 114.9(5) . . ?
C112 C107 B1 124.8(5) . . ?
C107 C108 H108 118.5 . . ?
C109 C108 C107 122.9(6) . . ?
C109 C108 H108 118.5 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.0(6) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C111 118.9(6) . . ?
C111 C110 H110 120.5 . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.7(6) . . ?
C112 C111 H111 119.7 . . ?
C107 C112 H112 118.8 . . ?
C111 C112 C107 122.5(5) . . ?
C111 C112 H112 118.8 . . ?
C114 C113 C118 114.9(5) . . ?
C114 C113 B1 120.5(5) . . ?
C118 C113 B1 124.6(5) . . ?
C113 C114 H114 118.4 . . ?
C115 C114 C113 123.1(5) . . ?
C115 C114 H114 118.4 . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.6(6) . . ?
C116 C115 H115 119.7 . . ?
C115 C116 H116 121.1 . . ?
C115 C116 C117 117.9(5) . . ?
C117 C116 H116 121.1 . . ?
C116 C117 H117 119.7 . . ?
C116 C117 C118 120.7(5) . . ?
C118 C117 H117 119.7 . . ?
C113 C118 H118 118.6 . . ?
C117 C118 C113 122.7(5) . . ?
C117 C118 H118 118.6 . . ?
C120 C119 C124 114.8(5) . . ?
C120 C119 B1 120.8(5) . . ?
C124 C119 B1 124.4(5) . . ?
C119 C120 H120 118.2 . . ?
C121 C120 C119 123.7(6) . . ?
C121 C120 H120 118.2 . . ?
C120 C121 H121 120.1 . . ?
C122 C121 C120 119.8(6) . . ?
C122 C121 H121 120.1 . . ?
C121 C122 H122 120.8 . . ?
C123 C122 C121 118.3(6) . . ?
C123 C122 H122 120.8 . . ?
C122 C123 H123 119.3 . . ?
C122 C123 C124 121.4(6) . . ?
C124 C123 H123 119.3 . . ?
C119 C124 H124 119.0 . . ?
C123 C124 C119 122.0(6) . . ?
C123 C124 H124 119.0 . . ?
C101 B1 C107 108.9(4) . . ?
C101 B1 C113 111.7(4) . . ?
C101 B1 C119 108.5(5) . . ?
C107 B1 C113 110.7(5) . . ?
C107 B1 C119 109.5(4) . . ?
C113 B1 C119 107.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O61 C61 C62 148.0(4) . . . . ?
U1 O61 C64 C63 -172.5(4) . . . . ?
U1 O71 C71 C72 125.6(5) . . . . ?
U1 O71 C74 C73 -142.6(5) . . . . ?
Si1 O2 C1 C2 -83.5(6) . . . . ?
Si1 O2 C1 C3 157.4(4) . . . . ?
Si1 O2 C1 C4 38.6(7) . . . . ?
Si1 O3 C5 C6 36.4(8) . . . . ?
Si1 O3 C5 C7 156.4(6) . . . . ?
Si1 O3 C5 C8 -86.2(7) . . . . ?
Si1 O4 C9 C10 81.3(6) . . . . ?
Si1 O4 C9 C11 -40.8(7) . . . . ?
Si1 O4 C9 C12 -160.6(4) . . . . ?
Si2 O22 C21 C22 -46.4(8) . . . . ?
Si2 O22 C21 C23 -164.1(5) . . . . ?
Si2 O22 C21 C24 77.4(8) . . . . ?
Si2 O23 C25 C26 -82.8(7) . . . . ?
Si2 O23 C25 C27 159.0(6) . . . . ?
Si2 O23 C25 C28 36.8(8) . . . . ?
Si2 O24 C29 C30 -77.6(7) . . . . ?
Si2 O24 C29 C31 43.8(7) . . . . ?
Si2 O24 C29 C32 162.7(5) . . . . ?
Si3 O42 C41 C42 41.2(6) . . . . ?
Si3 O42 C41 C43 -80.5(6) . . . . ?
Si3 O42 C41 C44 160.9(4) . . . . ?
Si3 O43 C45 C46 -44.9(9) . . . . ?
Si3 O43 C45 C47 75.3(7) . . . . ?
Si3 O43 C45 C48 -166.9(6) . . . . ?
Si3 O44 C49 C50 29.1(8) . . . . ?
Si3 O44 C49 C51 -96.6(7) . . . . ?
Si3 O44 C49 C52 145.7(5) . . . . ?
O1 Si1 O2 C1 168.4(4) . . . . ?
O1 Si1 O3 C5 42.9(6) . . . . ?
O1 Si1 O4 C9 89.4(5) . . . . ?
O2 Si1 O1 U1 -1.7(6) . . . . ?
O2 Si1 O3 C5 -74.9(6) . . . . ?
O2 Si1 O4 C9 -155.1(5) . . . . ?
O3 Si1 O1 U1 -124.1(6) . . . . ?
O3 Si1 O2 C1 -69.6(5) . . . . ?
O3 Si1 O4 C9 -34.3(5) . . . . ?
O4 Si1 O1 U1 115.0(6) . . . . ?
O4 Si1 O2 C1 47.3(5) . . . . ?
O4 Si1 O3 C5 167.8(5) . . . . ?
O21 Si2 O22 C21 85.4(6) . . . . ?
O21 Si2 O23 C25 44.5(6) . . . . ?
O21 Si2 O24 C29 165.8(4) . . . . ?
O22 Si2 O21 U1 94.5(12) . . . . ?
O22 Si2 O23 C25 168.3(5) . . . . ?
O22 Si2 O24 C29 46.4(5) . . . . ?
O23 Si2 O21 U1 -145.1(11) . . . . ?
O23 Si2 O22 C21 -38.0(6) . . . . ?
O23 Si2 O24 C29 -71.4(5) . . . . ?
O24 Si2 O21 U1 -20.6(12) . . . . ?
O24 Si2 O22 C21 -160.9(5) . . . . ?
O24 Si2 O23 C25 -73.9(6) . . . . ?
O41 Si3 O42 C41 41.6(5) . . . . ?
O41 Si3 O43 C45 95.2(6) . . . . ?
O41 Si3 O44 C49 171.3(5) . . . . ?
O42 Si3 O41 U1 -133.0(5) . . . . ?
O42 Si3 O43 C45 -29.7(6) . . . . ?
O42 Si3 O44 C49 -66.1(6) . . . . ?
O43 Si3 O41 U1 105.4(5) . . . . ?
O43 Si3 O42 C41 167.0(4) . . . . ?
O43 Si3 O44 C49 51.5(6) . . . . ?
O44 Si3 O41 U1 -9.4(6) . . . . ?
O44 Si3 O42 C41 -75.6(5) . . . . ?
O44 Si3 O43 C45 -152.1(5) . . . . ?
O61 C61 C62 C63 34.1(7) . . . . ?
O71 C71 C72 C73 38.8(8) . . . . ?
C61 O61 C64 C63 -9.9(7) . . . . ?
C61 C62 C63 C64 -39.9(7) . . . . ?
C62 C63 C64 O61 30.9(7) . . . . ?
C64 O61 C61 C62 -15.4(7) . . . . ?
C71 O71 C74 C73 15.1(7) . . . . ?
C71 C72 C73 C74 -29.7(9) . . . . ?
C72 C73 C74 O71 9.7(9) . . . . ?
C74 O71 C71 C72 -33.9(7) . . . . ?
C81 O81 C83 C84 -175(5) . . . . ?
C83 O81 C81 C82 173(5) . . . . ?
C101 C102 C103 C104 0.2(8) . . . . ?
C102 C101 C106 C105 -0.4(7) . . . . ?
C102 C101 B1 C107 -125.5(5) . . . . ?
C102 C101 B1 C113 111.9(6) . . . . ?
C102 C101 B1 C119 -6.4(6) . . . . ?
C102 C103 C104 C105 -0.1(8) . . . . ?
C103 C104 C105 C106 -0.3(8) . . . . ?
C104 C105 C106 C101 0.6(8) . . . . ?
C106 C101 C102 C103 0.0(7) . . . . ?
C106 C101 B1 C107 53.7(6) . . . . ?
C106 C101 B1 C113 -68.9(6) . . . . ?
C106 C101 B1 C119 172.8(4) . . . . ?
C107 C108 C109 C110 1.3(10) . . . . ?
C108 C107 C112 C111 1.9(8) . . . . ?
C108 C107 B1 C101 41.7(7) . . . . ?
C108 C107 B1 C113 164.9(5) . . . . ?
C108 C107 B1 C119 -76.7(6) . . . . ?
C108 C109 C110 C111 -0.2(9) . . . . ?
C109 C110 C111 C112 0.1(9) . . . . ?
C110 C111 C112 C107 -1.0(9) . . . . ?
C112 C107 C108 C109 -2.1(8) . . . . ?
C112 C107 B1 C101 -143.1(5) . . . . ?
C112 C107 B1 C113 -19.9(7) . . . . ?
C112 C107 B1 C119 98.4(6) . . . . ?
C113 C114 C115 C116 -0.3(12) . . . . ?
C114 C113 C118 C117 0.6(9) . . . . ?
C114 C113 B1 C101 -166.6(6) . . . . ?
C114 C113 B1 C107 71.9(7) . . . . ?
C114 C113 B1 C119 -47.7(7) . . . . ?
C114 C115 C116 C117 -0.9(11) . . . . ?
C115 C116 C117 C118 1.9(11) . . . . ?
C116 C117 C118 C113 -1.8(10) . . . . ?
C118 C113 C114 C115 0.4(10) . . . . ?
C118 C113 B1 C101 13.2(8) . . . . ?
C118 C113 B1 C107 -108.4(6) . . . . ?
C118 C113 B1 C119 132.0(6) . . . . ?
C119 C120 C121 C122 -1.0(11) . . . . ?
C120 C119 C124 C123 -0.6(8) . . . . ?
C120 C119 B1 C101 78.8(6) . . . . ?
C120 C119 B1 C107 -162.5(5) . . . . ?
C120 C119 B1 C113 -42.2(7) . . . . ?
C120 C121 C122 C123 1.8(10) . . . . ?
C121 C122 C123 C124 -2.0(9) . . . . ?
C122 C123 C124 C119 1.5(9) . . . . ?
C124 C119 C120 C121 0.4(9) . . . . ?
C124 C119 B1 C101 -98.9(6) . . . . ?
C124 C119 B1 C107 19.8(7) . . . . ?
C124 C119 B1 C113 140.2(5) . . . . ?
B1 C101 C102 C103 179.3(5) . . . . ?
B1 C101 C106 C105 -179.7(5) . . . . ?
B1 C107 C108 C109 173.6(5) . . . . ?
B1 C107 C112 C111 -173.5(5) . . . . ?
B1 C113 C114 C115 -179.8(6) . . . . ?
B1 C113 C118 C117 -179.2(6) . . . . ?
B1 C119 C120 C121 -177.5(6) . . . . ?
B1 C119 C124 C123 177.1(5) . . . . ?

_olex2_date_sample_data_collection 2021-02-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.610
