#------------------------------------------------------------------------------
#$Date: 2019-07-04 11:15:47 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551964.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551964
loop_
_publ_author_name
'Benedict M. Gardner'
'Gabor Balazs'
'Manfred Scheer'
'Floriana Tuna'
'Eric J. L. McInnes'
'Jonathan McMaster'
'William Lewis'
'Alexander J. Blake'
'Stephen T. Liddle'
_publ_section_title
;
 Triamidoamine uranium(IV)-arsenic complexes containing one-, two- and
 threefold U-As bonding interactions
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              582
_journal_page_last               590
_journal_paper_doi               10.1038/nchem.2279
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C33 H76 As N4 Si3 U, C28 H40 K O10'
_chemical_formula_sum            'C61 H116 As K N4 O10 Si3 U'
_chemical_formula_weight         1501.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.2109(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2073(3)
_cell_length_b                   19.3582(3)
_cell_length_c                   24.0982(4)
_cell_measurement_reflns_used    21949
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.5070
_cell_measurement_theta_min      2.9470
_cell_volume                     7329.3(2)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)

(compiled Mar 27 2014,17:12:48)

;
_computing_data_collection
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)

(compiled Mar 27 2014,17:12:48)

;
_computing_data_reduction
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)

(compiled Mar 27 2014,17:12:48)

;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;

#__ type_ start__ end____ width___ exp.time_

  1 omega  -97.00  -64.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -      -38.5000 -153.0000    9.0000 33



#__ type_ start__ end____ width___ exp.time_

  2 omega   30.00  114.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -       42.2223   37.0000    0.0000 84



#__ type_ start__ end____ width___ exp.time_

  3 omega  -33.00   29.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -       42.2223  -19.0000    0.0000 62



#__ type_ start__ end____ width___ exp.time_

  4 omega    6.00   54.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -       42.2223  -37.0000 -150.0000 48



#__ type_ start__ end____ width___ exp.time_

  5 omega   34.00  130.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  -61.0000   60.0000 96



#__ type_ start__ end____ width___ exp.time_

  6 omega   41.00   96.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  -45.0000  -60.0000 55



#__ type_ start__ end____ width___ exp.time_

  7 omega   80.00  176.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000   45.0000 -150.0000 96



#__ type_ start__ end____ width___ exp.time_

  8 omega  124.00  151.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  125.0000   60.0000 27



#__ type_ start__ end____ width___ exp.time_

  9 omega   74.00  176.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  125.0000   30.0000 102



#__ type_ start__ end____ width___ exp.time_

 10 omega   52.00   79.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  -45.0000  -90.0000 27



#__ type_ start__ end____ width___ exp.time_

 11 omega   91.00  118.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  125.0000   60.0000 27



#__ type_ start__ end____ width___ exp.time_

 12 omega   34.00   91.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000  -30.0000 -120.0000 57



#__ type_ start__ end____ width___ exp.time_

 13 omega   16.00  112.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -       42.2223   57.0000  150.0000 96



#__ type_ start__ end____ width___ exp.time_

 14 omega   11.00  116.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -       42.2223   77.0000 -120.0000 105



#__ type_ start__ end____ width___ exp.time_

 15 omega   11.00  116.00   1.0000   25.0000

omega____ theta____ kappa____ phi______ frames

    -       42.2223   77.0000   30.0000 105



#__ type_ start__ end____ width___ exp.time_

 16 omega   77.00  116.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000   61.0000  -90.0000 39



#__ type_ start__ end____ width___ exp.time_

 17 omega   81.00  178.00   1.0000  100.0000

omega____ theta____ kappa____ phi______ frames

    -      104.5000   30.0000    0.0000 97

;
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0666150000
_diffrn_orient_matrix_UB_12      -0.0147935000
_diffrn_orient_matrix_UB_13      -0.0563083000
_diffrn_orient_matrix_UB_21      0.0535919000
_diffrn_orient_matrix_UB_22      0.0410114000
_diffrn_orient_matrix_UB_23      -0.0333554000
_diffrn_orient_matrix_UB_31      0.0479833000
_diffrn_orient_matrix_UB_32      -0.0665875000
_diffrn_orient_matrix_UB_33      -0.0079808000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.158
_diffrn_reflns_theta_min         2.813
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    8.126
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)

(compiled Mar 27 2014,17:12:48)

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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.1811
_exptl_crystal_size_mid          0.1586
_exptl_crystal_size_min          0.0414
_refine_diff_density_max         3.573
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         14571
_refine_ls_number_restraints     2971
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+(0.1008P)²+36.1359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12270
_reflns_number_total             14571
_reflns_threshold_expression     'I > 2s(I)'
_cod_data_source_file            nchem.2279-s4.cif
_cod_data_source_block           3
_cod_database_code               1551964
_chemical_oxdiff_formula         C61H116AsKN4O10Si3U
_chemical_oxdiff_usercomment
'UBMGOL #13871 for BMG/STL in fomblin oil on micromount'
_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.

;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;

1. Fixed Uiso

 At 1.2 times of:

  All C(H) groups, All C(H,H) groups

 At 1.5 times of:

  All C(H,H,H) groups, All As(H) groups

2. Restrained distances

 As1-H1

 1.58 with sigma of 0.02

 H32A-H26A

 -2.2 with sigma of 0.01

 H20D-H54A_$1

 -2.2 with sigma of 0.01

 H20E-H54A_$1

 -2.2 with sigma of 0.01

 C30-C29 sim C30A-C29A sim C31A-C29A sim C31-C29 sim C28A-C26A sim

C28-C26 sim C27A-C26A 

 C27-C26 sim C24A-C23A sim C24-C23 sim C25-C23 sim C25A-C23A

 with sigma of 0.02

 C47-C42 sim C47A-C42A

 with sigma of 0.02

 C47-C46 sim C47A-C46A sim C43-C42 sim C43A-C42A

 with sigma of 0.02

 C46-C45 sim C46A-C45A sim C44-C43 sim C44A-C43A

 with sigma of 0.02

 C45A-C44A sim C45-C44

 with sigma of 0.02

 O1-C47 sim O1A-C47A sim O5-C42 sim O5A-C42A

 with sigma of 0.02

 O1A-C34A sim O1-C34 sim O5-C41 sim O5A-C41A

 with sigma of 0.02

 C35-C34 sim C35A-C34A sim C41A-C40A sim C41-C40

 with sigma of 0.02

 O2A-C35A sim O2-C35 sim O4-C40 sim O4A-C40A

 with sigma of 0.02

 O2A-C36A sim O2-C36 sim O4-C39 sim O4A-C39A

 with sigma of 0.02

 C37-C36 sim C37A-C36A sim C39-C38 sim C39A-C38A

 with sigma of 0.02

 O3A-C37A sim O3-C37 sim O3A-C38A sim O3-C38

 with sigma of 0.02

 Si2A-N2 sim Si2-N2

 with sigma of 0.02

 Si2A-C12A sim Si2-C12 sim Si2-C15 sim Si2A-C15A sim Si2-C18

 with sigma of 0.02

 Si3-N3 sim Si3A-N3

 with sigma of 0.02

 Si3A-C29A sim Si3-C29 sim Si3A-C26A sim Si3-C26 sim Si3-C23 sim

Si3A-C23A

 with sigma of 0.02

 C14A-C12A sim C14-C12 sim C13-C12 sim C13A-C12A sim C17-C15 sim

C17A-C15A sim C16-C15 

 C16A-C15A sim C20-C18 sim C20A-C18A sim C19A-C18A sim C19-C18

 with sigma of 0.02

3. Uiso/Uaniso restraints and constraints

All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma

for terminal atoms of 0.02

4. Rigid body (RIGU) restrains

 All non-hydrogen atoms

 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004

5. Others

 Sof(Si2A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=

 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15A)=Sof(C16A)=

 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=

 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=

 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)

 Sof(Si2)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=

 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=

 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=Sof(C19)=

 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)

 Sof(Si3A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=

 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26A)=Sof(C27A)=

 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=

 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=

 Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(2)

 Sof(Si3)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=

 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=

 Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29)=Sof(C30)=

 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)

 Sof(O1A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(O2A)=

 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(O3A)=Sof(C38A)=

 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(O4A)=Sof(C40A)=Sof(H40C)=

 Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(O5A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=

 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=1-FVAR(3)

 Sof(O1)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(O2)=

 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(O3)=Sof(C38)=

 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(O4)=Sof(C40)=Sof(H40A)=

 Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(O5)=Sof(C42)=Sof(C43)=Sof(H43)=

 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=FVAR(3)

6.a Ternary CH refined with riding coordinates:

 C1(H1A), C4(H4), C7(H7), C12(H12), C12A(H12A), C15(H15), C15A(H15A), C18(H18),

  C18A(H18A), C23(H23), C23A(H23A), C26(H26), C26A(H26A), C29(H29), C29A(H29A)

6.b Secondary CH2 refined with riding coordinates:

 C10(H10A,H10B), C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B), C32(H32A,

 H32B), C33(H33A,H33B), C34(H34A,H34B), C34A(H34C,H34D), C35(H35A,H35B),

 C35A(H35C,H35D), C36(H36A,H36B), C36A(H36C,H36D), C37(H37A,H37B), C37A(H37C,

 H37D), C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,H39B), C39A(H39C,H39D),

 C40(H40A,H40B), C40A(H40C,H40D), C41(H41A,H41B), C41A(H41C,H41D), C48(H48A,

 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),

 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)

6.c Me refined with riding coordinates:

 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)

6.d Aromatic/amide H refined with riding coordinates:

 C43(H43), C43A(H43A), C44(H44), C44A(H44A), C45(H45), C45A(H45A), C46(H46),

 C46A(H46A), C57(H57), C58(H58), C59(H59), C60(H60)

6.e Idealised Me refined as rotating group:

 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,

 H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C14(H14A,

 H14B,H14C), C14A(H14D,H14E,H14F), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F),

 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C19(H19A,H19B,H19C), C19A(H19D,H19E,

 H19F), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C),

 C25A(H25D,H25E,H25F), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C28(H28A,H28B,

 H28C), C28A(H28D,H28E,H28F), C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F),

 C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)

;
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'
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 0.66560(2) 0.82817(2) 0.39903(2) 0.04389(11) Uani 1 1 d . . . . .
As1 As 0.77804(10) 0.72212(7) 0.42595(6) 0.0917(4) Uani 1 1 d D . . . .
H1 H 0.710(8) 0.672(6) 0.388(6) 0.137 Uiso 1 1 d DR . . . .
N1 N 0.5345(4) 0.7886(4) 0.3472(3) 0.0480(13) Uani 1 1 d . . . . .
Si1 Si 0.48082(16) 0.71115(13) 0.34329(9) 0.0543(5) Uani 1 1 d . . . . .
C1 C 0.4924(8) 0.6538(6) 0.2808(5) 0.076(2) Uani 1 1 d . . . . .
H1A H 0.4527 0.6139 0.2791 0.092 Uiso 1 1 calc R . . . .
C2 C 0.4640(9) 0.6925(7) 0.2233(4) 0.080(3) Uani 1 1 d . . . . .
H2A H 0.4036 0.7044 0.2163 0.120 Uiso 1 1 calc GR . . . .
H2B H 0.4729 0.6629 0.1922 0.120 Uiso 1 1 calc GR . . . .
H2C H 0.4976 0.7349 0.2247 0.120 Uiso 1 1 calc GR . . . .
C3 C 0.5794(10) 0.6245(7) 0.2892(5) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.6194 0.6616 0.2865 0.142 Uiso 1 1 calc GR . . . .
H3B H 0.5795 0.5898 0.2597 0.142 Uiso 1 1 calc GR . . . .
H3C H 0.5966 0.6030 0.3271 0.142 Uiso 1 1 calc GR . . . .
C4 C 0.3628(7) 0.7249(7) 0.3314(5) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.3466 0.7576 0.2984 0.092 Uiso 1 1 calc R . . . .
C5 C 0.3057(9) 0.6588(8) 0.3130(6) 0.100(4) Uani 1 1 d . . . . .
H5A H 0.3078 0.6451 0.2742 0.149 Uiso 1 1 calc GR . . . .
H5B H 0.2468 0.6692 0.3137 0.149 Uiso 1 1 calc GR . . . .
H5C H 0.3271 0.6209 0.3397 0.149 Uiso 1 1 calc GR . . . .
C6 C 0.3358(7) 0.7605(7) 0.3812(5) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.3478 0.7300 0.4146 0.127 Uiso 1 1 calc GR . . . .
H6B H 0.2747 0.7707 0.3698 0.127 Uiso 1 1 calc GR . . . .
H6C H 0.3677 0.8037 0.3908 0.127 Uiso 1 1 calc GR . . . .
C7 C 0.5285(8) 0.6613(5) 0.4113(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.5902 0.6553 0.4125 0.083 Uiso 1 1 calc R . . . .
C8 C 0.4921(11) 0.5874(7) 0.4128(6) 0.107(4) Uani 1 1 d . . . . .
H8A H 0.4301 0.5899 0.4071 0.160 Uiso 1 1 calc GR . . . .
H8B H 0.5173 0.5661 0.4500 0.160 Uiso 1 1 calc GR . . . .
H8C H 0.5057 0.5595 0.3823 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.5256(9) 0.6976(7) 0.4660(5) 0.084(3) Uani 1 1 d . . . . .
H9A H 0.5548 0.7422 0.4679 0.126 Uiso 1 1 calc GR . . . .
H9B H 0.5539 0.6691 0.4987 0.126 Uiso 1 1 calc GR . . . .
H9C H 0.4662 0.7051 0.4670 0.126 Uiso 1 1 calc GR . . . .
C10 C 0.4921(6) 0.8437(5) 0.3073(3) 0.0533(17) Uani 1 1 d . . . . .
H10A H 0.4370 0.8262 0.2840 0.064 Uiso 1 1 calc R . . . .
H10B H 0.5282 0.8556 0.2809 0.064 Uiso 1 1 calc R . . . .
C11 C 0.4770(5) 0.9074(5) 0.3391(4) 0.0562(17) Uani 1 1 d . . . . .
H11A H 0.4467 0.9423 0.3115 0.067 Uiso 1 1 calc R . . . .
H11B H 0.4407 0.8956 0.3653 0.067 Uiso 1 1 calc R . . . .
N2 N 0.6509(4) 0.8814(4) 0.4818(3) 0.0578(15) Uani 1 1 d . . . . .
Si2 Si 0.7148(2) 0.8833(3) 0.55069(13) 0.0539(10) Uani 0.795(12) 1 d . . P A 1
Si2A Si 0.7318(11) 0.9099(12) 0.5444(7) 0.067(2) Uani 0.205(12) 1 d . . P A 2
C12 C 0.6896(7) 0.8143(8) 0.5985(5) 0.068(3) Uani 0.795(12) 1 d . . P A 1
H12 H 0.7232 0.8241 0.6384 0.081 Uiso 0.795(12) 1 calc R . P A 1
C12A C 0.703(3) 0.863(3) 0.6050(15) 0.070(3) Uani 0.205(12) 1 d . . P A 2
H12A H 0.7377 0.8781 0.6433 0.084 Uiso 0.205(12) 1 calc R . P A 2
C13 C 0.7180(9) 0.7406(8) 0.5804(6) 0.077(3) Uani 0.795(12) 1 d . . P A 1
H13A H 0.6995 0.7355 0.5387 0.116 Uiso 0.795(12) 1 calc GR . P A 1
H13B H 0.6918 0.7043 0.5987 0.116 Uiso 0.795(12) 1 calc GR . P A 1
H13C H 0.7801 0.7365 0.5927 0.116 Uiso 0.795(12) 1 calc GR . P A 1
C13A C 0.708(4) 0.782(3) 0.596(2) 0.073(5) Uani 0.205(12) 1 d . . P A 2
H13D H 0.6973 0.7712 0.5553 0.110 Uiso 0.205(12) 1 calc GR . P A 2
H13E H 0.6654 0.7586 0.6124 0.110 Uiso 0.205(12) 1 calc GR . P A 2
H13F H 0.7650 0.7649 0.6159 0.110 Uiso 0.205(12) 1 calc GR . P A 2
C14 C 0.5937(8) 0.8122(10) 0.5990(6) 0.076(3) Uani 0.795(12) 1 d . . P A 1
H14A H 0.5777 0.8560 0.6138 0.115 Uiso 0.795(12) 1 calc GR . P A 1
H14B H 0.5840 0.7742 0.6236 0.115 Uiso 0.795(12) 1 calc GR . P A 1
H14C H 0.5591 0.8049 0.5600 0.115 Uiso 0.795(12) 1 calc GR . P A 1
C14A C 0.606(2) 0.854(4) 0.603(2) 0.071(5) Uani 0.205(12) 1 d . . P A 2
H14D H 0.5807 0.8996 0.6064 0.107 Uiso 0.205(12) 1 calc GR . P A 2
H14E H 0.5995 0.8249 0.6352 0.107 Uiso 0.205(12) 1 calc GR . P A 2
H14F H 0.5762 0.8326 0.5670 0.107 Uiso 0.205(12) 1 calc GR . P A 2
C15 C 0.6968(10) 0.9644(7) 0.5889(5) 0.077(2) Uani 0.795(12) 1 d . . P A 1
H15 H 0.6337 0.9688 0.5822 0.092 Uiso 0.795(12) 1 calc R . P A 1
C15A C 0.701(3) 0.993(2) 0.5738(19) 0.074(4) Uani 0.205(12) 1 d . . P A 2
H15A H 0.6412 1.0083 0.5566 0.089 Uiso 0.205(12) 1 calc R . P A 2
C16 C 0.7267(13) 1.0312(9) 0.5601(7) 0.095(4) Uani 0.795(12) 1 d . . P A 1
H16A H 0.7878 1.0386 0.5760 0.142 Uiso 0.795(12) 1 calc GR . P A 1
H16B H 0.6951 1.0716 0.5680 0.142 Uiso 0.795(12) 1 calc GR . P A 1
H16C H 0.7156 1.0242 0.5187 0.142 Uiso 0.795(12) 1 calc GR . P A 1
C16A C 0.772(4) 1.038(4) 0.557(3) 0.083(7) Uani 0.205(12) 1 d . . P A 2
H16D H 0.8268 1.0297 0.5840 0.125 Uiso 0.205(12) 1 calc GR . P A 2
H16E H 0.7572 1.0869 0.5570 0.125 Uiso 0.205(12) 1 calc GR . P A 2
H16F H 0.7763 1.0248 0.5181 0.125 Uiso 0.205(12) 1 calc GR . P A 2
C17 C 0.7321(15) 0.9594(13) 0.6563(6) 0.112(5) Uani 0.795(12) 1 d . . P A 1
H17A H 0.7287 0.9114 0.6686 0.167 Uiso 0.795(12) 1 calc GR . P A 1
H17B H 0.6979 0.9889 0.6751 0.167 Uiso 0.795(12) 1 calc GR . P A 1
H17C H 0.7915 0.9748 0.6670 0.167 Uiso 0.795(12) 1 calc GR . P A 1
C17A C 0.727(5) 0.992(4) 0.6415(19) 0.082(6) Uani 0.205(12) 1 d . . P A 2
H17D H 0.7862 0.9764 0.6547 0.122 Uiso 0.205(12) 1 calc GR . P A 2
H17E H 0.6898 0.9597 0.6555 0.122 Uiso 0.205(12) 1 calc GR . P A 2
H17F H 0.7211 1.0381 0.6562 0.122 Uiso 0.205(12) 1 calc GR . P A 2
C18 C 0.8275(8) 0.8702(10) 0.5469(6) 0.065(2) Uani 0.795(12) 1 d . . P A 1
H18 H 0.8306 0.8225 0.5315 0.078 Uiso 0.795(12) 1 calc R . P A 1
C18A C 0.839(4) 0.880(4) 0.542(3) 0.068(3) Uani 0.205(12) 1 d . . P A 2
H18A H 0.8367 0.8415 0.5139 0.082 Uiso 0.205(12) 1 calc R . P A 2
C19 C 0.8605(8) 0.9207(8) 0.5055(5) 0.068(3) Uani 0.795(12) 1 d . . P A 1
H19A H 0.8257 0.9148 0.4663 0.102 Uiso 0.795(12) 1 calc GR . P A 1
H19B H 0.9200 0.9100 0.5067 0.102 Uiso 0.795(12) 1 calc GR . P A 1
H19C H 0.8562 0.9685 0.5177 0.102 Uiso 0.795(12) 1 calc GR . P A 1
C19A C 0.871(4) 0.950(3) 0.521(2) 0.072(6) Uani 0.205(12) 1 d . . P A 2
H19D H 0.8886 0.9816 0.5530 0.109 Uiso 0.205(12) 1 calc GR . P A 2
H19E H 0.8253 0.9705 0.4913 0.109 Uiso 0.205(12) 1 calc GR . P A 2
H19F H 0.9200 0.9403 0.5045 0.109 Uiso 0.205(12) 1 calc GR . P A 2
C20 C 0.8949(10) 0.8733(10) 0.6057(7) 0.078(4) Uani 0.795(12) 1 d . . P A 1
H20A H 0.8773 0.8427 0.6330 0.117 Uiso 0.795(12) 1 calc R . P A 1
H20B H 0.9503 0.8583 0.6006 0.117 Uiso 0.795(12) 1 calc R . P A 1
H20C H 0.8993 0.9207 0.6202 0.117 Uiso 0.795(12) 1 calc R . P A 1
C20A C 0.883(4) 0.856(3) 0.605(2) 0.073(6) Uani 0.205(12) 1 d . . P A 2
H20D H 0.8573 0.8125 0.6134 0.110 Uiso 0.205(12) 1 calc DR . P A 2
H20E H 0.9437 0.8499 0.6094 0.110 Uiso 0.205(12) 1 calc DR . P A 2
H20F H 0.8734 0.8916 0.6322 0.110 Uiso 0.205(12) 1 calc R . P A 2
C21 C 0.5642(6) 0.9103(6) 0.4724(4) 0.066(2) Uani 1 1 d . . . . .
H21A H 0.5560 0.9298 0.5087 0.080 Uiso 1 1 calc R . . . .
H21B H 0.5216 0.8732 0.4599 0.080 Uiso 1 1 calc R . . . .
C22 C 0.5513(6) 0.9669(6) 0.4267(4) 0.0645(19) Uani 1 1 d . . . . .
H22A H 0.4941 0.9877 0.4216 0.077 Uiso 1 1 calc R . . . .
H22B H 0.5943 1.0037 0.4389 0.077 Uiso 1 1 calc R . . . .
N3 N 0.7189(4) 0.9062(4) 0.3445(3) 0.0503(13) Uani 1 1 d . . . . .
Si3 Si 0.7753(6) 0.8963(6) 0.2928(4) 0.0543(14) Uani 0.637(18) 1 d . . P B 1
Si3A Si 0.7846(13) 0.9038(12) 0.2981(8) 0.059(2) Uani 0.363(18) 1 d . . P B 2
C23 C 0.7795(13) 0.8007(8) 0.2748(8) 0.058(3) Uani 0.637(18) 1 d . . P B 1
H23 H 0.8043 0.7774 0.3122 0.070 Uiso 0.637(18) 1 calc R . P B 1
C23A C 0.781(2) 0.8131(14) 0.2682(16) 0.060(3) Uani 0.363(18) 1 d . . P B 2
H23A H 0.8022 0.7819 0.3018 0.072 Uiso 0.363(18) 1 calc R . P B 2
C24 C 0.6944(12) 0.7658(10) 0.2513(8) 0.061(4) Uani 0.637(18) 1 d . . P B 1
H24A H 0.6604 0.7684 0.2797 0.091 Uiso 0.637(18) 1 calc GR . P B 1
H24B H 0.7037 0.7172 0.2430 0.091 Uiso 0.637(18) 1 calc GR . P B 1
H24C H 0.6642 0.7891 0.2161 0.091 Uiso 0.637(18) 1 calc GR . P B 1
C24A C 0.691(2) 0.789(2) 0.2399(16) 0.065(5) Uani 0.363(18) 1 d . . P B 2
H24D H 0.6589 0.7820 0.2692 0.097 Uiso 0.363(18) 1 calc GR . P B 2
H24E H 0.6935 0.7449 0.2200 0.097 Uiso 0.363(18) 1 calc GR . P B 2
H24F H 0.6621 0.8235 0.2123 0.097 Uiso 0.363(18) 1 calc GR . P B 2
C25 C 0.8395(17) 0.7834(11) 0.2372(11) 0.065(4) Uani 0.637(18) 1 d . . P B 1
H25A H 0.8217 0.8082 0.2008 0.097 Uiso 0.637(18) 1 calc GR . P B 1
H25B H 0.8380 0.7335 0.2299 0.097 Uiso 0.637(18) 1 calc GR . P B 1
H25C H 0.8976 0.7971 0.2567 0.097 Uiso 0.637(18) 1 calc GR . P B 1
C25A C 0.840(3) 0.803(2) 0.2288(18) 0.061(5) Uani 0.363(18) 1 d . . P B 2
H25D H 0.8109 0.8164 0.1897 0.092 Uiso 0.363(18) 1 calc GR . P B 2
H25E H 0.8574 0.7545 0.2293 0.092 Uiso 0.363(18) 1 calc GR . P B 2
H25F H 0.8910 0.8321 0.2420 0.092 Uiso 0.363(18) 1 calc GR . P B 2
C26 C 0.7274(10) 0.9548(10) 0.2297(6) 0.069(3) Uani 0.637(18) 1 d . . P B 1
H26 H 0.7182 1.0015 0.2448 0.083 Uiso 0.637(18) 1 calc R . P B 1
C26A C 0.7580(16) 0.9570(16) 0.2295(7) 0.072(3) Uani 0.363(18) 1 d . . P B 2
H26A H 0.7698 0.9160 0.2074 0.086 Uiso 0.363(18) 1 calc DR . P B 2
C27 C 0.6419(11) 0.9281(12) 0.1937(8) 0.080(4) Uani 0.637(18) 1 d . . P B 1
H27A H 0.6513 0.8863 0.1731 0.120 Uiso 0.637(18) 1 calc GR . P B 1
H27B H 0.6152 0.9636 0.1661 0.120 Uiso 0.637(18) 1 calc GR . P B 1
H27C H 0.6045 0.9172 0.2189 0.120 Uiso 0.637(18) 1 calc GR . P B 1
C27A C 0.6660(18) 0.957(2) 0.1953(14) 0.079(5) Uani 0.363(18) 1 d . . P B 2
H27D H 0.6568 0.9951 0.1677 0.119 Uiso 0.363(18) 1 calc GR . P B 2
H27E H 0.6285 0.9627 0.2213 0.119 Uiso 0.363(18) 1 calc GR . P B 2
H27F H 0.6532 0.9130 0.1747 0.119 Uiso 0.363(18) 1 calc GR . P B 2
C28 C 0.7832(13) 0.9631(11) 0.1860(8) 0.084(4) Uani 0.637(18) 1 d . . P B 1
H28A H 0.8429 0.9688 0.2067 0.126 Uiso 0.637(18) 1 calc GR . P B 1
H28B H 0.7644 1.0038 0.1621 0.126 Uiso 0.637(18) 1 calc GR . P B 1
H28C H 0.7773 0.9219 0.1617 0.126 Uiso 0.637(18) 1 calc GR . P B 1
C28A C 0.8288(19) 0.9960(18) 0.2130(15) 0.080(5) Uani 0.363(18) 1 d . . P B 2
H28D H 0.8435 0.9729 0.1805 0.120 Uiso 0.363(18) 1 calc GR . P B 2
H28E H 0.8788 0.9971 0.2455 0.120 Uiso 0.363(18) 1 calc GR . P B 2
H28F H 0.8101 1.0433 0.2022 0.120 Uiso 0.363(18) 1 calc GR . P B 2
C29 C 0.8913(10) 0.9247(8) 0.3185(7) 0.063(3) Uani 0.637(18) 1 d . . P B 1
H29 H 0.9191 0.9191 0.2861 0.075 Uiso 0.637(18) 1 calc R . P B 1
C29A C 0.9013(16) 0.9208(14) 0.3368(12) 0.062(3) Uani 0.363(18) 1 d . . P B 2
H29A H 0.9337 0.9236 0.3065 0.074 Uiso 0.363(18) 1 calc R . P B 2
C30 C 0.9393(16) 0.8792(12) 0.3684(10) 0.067(4) Uani 0.637(18) 1 d . . P B 1
H30A H 0.9080 0.8782 0.3984 0.101 Uiso 0.637(18) 1 calc GR . P B 1
H30B H 0.9963 0.8982 0.3841 0.101 Uiso 0.637(18) 1 calc GR . P B 1
H30C H 0.9442 0.8321 0.3546 0.101 Uiso 0.637(18) 1 calc GR . P B 1
C30A C 0.942(3) 0.8618(19) 0.3770(19) 0.062(5) Uani 0.363(18) 1 d . . P B 2
H30D H 1.0035 0.8673 0.3875 0.093 Uiso 0.363(18) 1 calc GR . P B 2
H30E H 0.9267 0.8175 0.3576 0.093 Uiso 0.363(18) 1 calc GR . P B 2
H30F H 0.9200 0.8632 0.4116 0.093 Uiso 0.363(18) 1 calc GR . P B 2
C31 C 0.9013(14) 1.0001(9) 0.3381(10) 0.079(4) Uani 0.637(18) 1 d . . P B 1
H31A H 0.8761 1.0304 0.3058 0.119 Uiso 0.637(18) 1 calc GR . P B 1
H31B H 0.9619 1.0110 0.3522 0.119 Uiso 0.637(18) 1 calc GR . P B 1
H31C H 0.8724 1.0073 0.3689 0.119 Uiso 0.637(18) 1 calc GR . P B 1
C31A C 0.913(2) 0.9906(14) 0.3678(14) 0.066(5) Uani 0.363(18) 1 d . . P B 2
H31D H 0.8787 0.9914 0.3963 0.099 Uiso 0.363(18) 1 calc GR . P B 2
H31E H 0.8935 1.0277 0.3399 0.099 Uiso 0.363(18) 1 calc GR . P B 2
H31F H 0.9728 0.9975 0.3869 0.099 Uiso 0.363(18) 1 calc GR . P B 2
C32 C 0.6914(6) 0.9769(5) 0.3561(4) 0.0595(18) Uani 1 1 d . . . . .
H32A H 0.7173 1.0109 0.3348 0.071 Uiso 1 1 calc DR . . . .
H32B H 0.7121 0.9871 0.3975 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5969(6) 0.9842(5) 0.3390(4) 0.0574(17) Uani 1 1 d . . . . .
H33A H 0.5806 1.0323 0.3456 0.069 Uiso 1 1 calc R . . . .
H33B H 0.5755 0.9738 0.2977 0.069 Uiso 1 1 calc R . . . .
N4 N 0.5595(4) 0.9367(4) 0.3727(3) 0.0511(13) Uani 1 1 d . . . . .
K1 K 0.18440(12) 0.84705(10) 0.07431(7) 0.0536(4) Uani 1 1 d . . . . .
O1 O 0.2028(12) 0.7281(8) 0.1574(7) 0.062(2) Uani 0.613(13) 1 d . . P C 1
O1A O 0.202(2) 0.7419(13) 0.1652(12) 0.063(2) Uani 0.387(13) 1 d . . P C 2
C34 C 0.1794(13) 0.6640(9) 0.1289(8) 0.064(3) Uani 0.613(13) 1 d . . P C 1
H34A H 0.1201 0.6660 0.1053 0.076 Uiso 0.613(13) 1 calc R . P C 1
H34B H 0.1838 0.6261 0.1571 0.076 Uiso 0.613(13) 1 calc R . P C 1
C34A C 0.170(2) 0.6755(14) 0.1441(14) 0.064(3) Uani 0.387(13) 1 d . . P C 2
H34C H 0.1084 0.6784 0.1248 0.076 Uiso 0.387(13) 1 calc R . P C 2
H34D H 0.1773 0.6418 0.1759 0.076 Uiso 0.387(13) 1 calc R . P C 2
C35 C 0.2388(13) 0.6522(10) 0.0925(8) 0.065(2) Uani 0.613(13) 1 d . . P C 1
H35A H 0.2983 0.6523 0.1159 0.078 Uiso 0.613(13) 1 calc R . P C 1
H35B H 0.2272 0.6071 0.0728 0.078 Uiso 0.613(13) 1 calc R . P C 1
C35A C 0.219(2) 0.6545(16) 0.1034(13) 0.065(3) Uani 0.387(13) 1 d . . P C 2
H35C H 0.2796 0.6495 0.1238 0.078 Uiso 0.387(13) 1 calc R . P C 2
H35D H 0.1984 0.6090 0.0868 0.078 Uiso 0.387(13) 1 calc R . P C 2
O2 O 0.2260(12) 0.7078(10) 0.0512(8) 0.068(2) Uani 0.613(13) 1 d . . P C 1
O2A O 0.2112(19) 0.7046(16) 0.0577(13) 0.067(2) Uani 0.387(13) 1 d . . P C 2
C36 C 0.2920(12) 0.7097(11) 0.0229(8) 0.070(3) Uani 0.613(13) 1 d . . P C 1
H36A H 0.2716 0.7335 -0.0143 0.085 Uiso 0.613(13) 1 calc R . P C 1
H36B H 0.3076 0.6619 0.0152 0.085 Uiso 0.613(13) 1 calc R . P C 1
C36A C 0.2649(18) 0.6958(17) 0.0202(13) 0.067(3) Uani 0.387(13) 1 d . . P C 2
H36C H 0.2398 0.7190 -0.0167 0.081 Uiso 0.387(13) 1 calc R . P C 2
H36D H 0.2710 0.6460 0.0127 0.081 Uiso 0.387(13) 1 calc R . P C 2
C37 C 0.3693(11) 0.7463(9) 0.0574(9) 0.069(2) Uani 0.613(13) 1 d . . P C 1
H37A H 0.3879 0.7256 0.0960 0.082 Uiso 0.613(13) 1 calc R . P C 1
H37B H 0.4167 0.7428 0.0382 0.082 Uiso 0.613(13) 1 calc R . P C 1
C37A C 0.3500(17) 0.7262(13) 0.0469(15) 0.066(3) Uani 0.387(13) 1 d . . P C 2
H37C H 0.3731 0.7044 0.0847 0.079 Uiso 0.387(13) 1 calc R . P C 2
H37D H 0.3895 0.7161 0.0225 0.079 Uiso 0.387(13) 1 calc R . P C 2
O3 O 0.3458(10) 0.8173(7) 0.0614(8) 0.067(2) Uani 0.613(13) 1 d . . P C 1
O3A O 0.3455(17) 0.7993(11) 0.0542(12) 0.066(3) Uani 0.387(13) 1 d . . P C 2
C38 C 0.4150(11) 0.8556(10) 0.0951(8) 0.068(2) Uani 0.613(13) 1 d . . P C 1
H38A H 0.4630 0.8565 0.0764 0.081 Uiso 0.613(13) 1 calc R . P C 1
H38B H 0.4350 0.8344 0.1334 0.081 Uiso 0.613(13) 1 calc R . P C 1
C38A C 0.4205(18) 0.8283(14) 0.0898(14) 0.066(3) Uani 0.387(13) 1 d . . P C 2
H38C H 0.4701 0.8185 0.0738 0.079 Uiso 0.387(13) 1 calc R . P C 2
H38D H 0.4315 0.8083 0.1287 0.079 Uiso 0.387(13) 1 calc R . P C 2
C39 C 0.3833(12) 0.9277(9) 0.1003(8) 0.065(3) Uani 0.613(13) 1 d . . P C 1
H39A H 0.4312 0.9561 0.1219 0.078 Uiso 0.613(13) 1 calc R . P C 1
H39B H 0.3640 0.9478 0.0615 0.078 Uiso 0.613(13) 1 calc R . P C 1
C39A C 0.4070(18) 0.9049(14) 0.0921(12) 0.065(3) Uani 0.387(13) 1 d . . P C 2
H39C H 0.4618 0.9267 0.1114 0.078 Uiso 0.387(13) 1 calc R . P C 2
H39D H 0.3907 0.9228 0.0524 0.078 Uiso 0.387(13) 1 calc R . P C 2
O4 O 0.3146(8) 0.9317(7) 0.1284(5) 0.062(2) Uani 0.613(13) 1 d . . P C 1
O4A O 0.3447(14) 0.9262(12) 0.1205(8) 0.064(2) Uani 0.387(13) 1 d . . P C 2
C40 C 0.3434(11) 0.9331(10) 0.1900(6) 0.063(2) Uani 0.613(13) 1 d . . P C 1
H40A H 0.3646 0.9799 0.2025 0.075 Uiso 0.613(13) 1 calc R . P C 1
H40B H 0.3911 0.9002 0.2024 0.075 Uiso 0.613(13) 1 calc R . P C 1
C40A C 0.3719(17) 0.9264(17) 0.1820(9) 0.061(3) Uani 0.387(13) 1 d . . P C 2
H40C H 0.4081 0.9674 0.1952 0.073 Uiso 0.387(13) 1 calc R . P C 2
H40D H 0.4058 0.8845 0.1955 0.073 Uiso 0.387(13) 1 calc R . P C 2
C41 C 0.2746(11) 0.9147(8) 0.2170(7) 0.060(2) Uani 0.613(13) 1 d . . P C 1
H41A H 0.2962 0.9150 0.2592 0.072 Uiso 0.613(13) 1 calc R . P C 1
H41B H 0.2279 0.9488 0.2065 0.072 Uiso 0.613(13) 1 calc R . P C 1
C41A C 0.2960(17) 0.9283(13) 0.2053(12) 0.060(3) Uani 0.387(13) 1 d . . P C 2
H41C H 0.3123 0.9375 0.2470 0.073 Uiso 0.387(13) 1 calc R . P C 2
H41D H 0.2562 0.9648 0.1864 0.073 Uiso 0.387(13) 1 calc R . P C 2
O5 O 0.2440(10) 0.8477(7) 0.1982(6) 0.0582(19) Uani 0.613(13) 1 d . . P C 1
O5A O 0.2578(16) 0.8615(12) 0.1939(11) 0.060(2) Uani 0.387(13) 1 d . . P C 2
C42 C 0.1866(11) 0.8135(8) 0.2215(7) 0.058(2) Uani 0.613(13) 1 d . . P C 1
C42A C 0.1988(18) 0.8361(13) 0.2216(11) 0.060(2) Uani 0.387(13) 1 d . . P C 2
C43 C 0.1526(11) 0.8397(10) 0.2645(7) 0.063(2) Uani 0.613(13) 1 d . . P C 1
H43 H 0.1706 0.8836 0.2807 0.075 Uiso 0.613(13) 1 calc R . P C 1
C43A C 0.1677(17) 0.8702(15) 0.2631(11) 0.063(3) Uani 0.387(13) 1 d . . P C 2
H43A H 0.1861 0.9157 0.2748 0.076 Uiso 0.387(13) 1 calc R . P C 2
C44 C 0.0932(11) 0.8027(11) 0.2838(7) 0.063(2) Uani 0.613(13) 1 d . . P C 1
H44 H 0.0692 0.8211 0.3129 0.075 Uiso 0.613(13) 1 calc R . P C 1
C44A C 0.1090(17) 0.8365(16) 0.2871(12) 0.064(3) Uani 0.387(13) 1 d . . P C 2
H44A H 0.0881 0.8612 0.3149 0.077 Uiso 0.387(13) 1 calc R . P C 2
C45 C 0.0686(11) 0.7385(10) 0.2605(7) 0.065(3) Uani 0.613(13) 1 d . . P C 1
H45 H 0.0282 0.7127 0.2746 0.078 Uiso 0.613(13) 1 calc R . P C 1
C45A C 0.0784(18) 0.7703(15) 0.2743(11) 0.064(3) Uani 0.387(13) 1 d . . P C 2
H45A H 0.0407 0.7484 0.2935 0.077 Uiso 0.387(13) 1 calc R . P C 2
C46 C 0.1011(11) 0.7105(10) 0.2173(7) 0.062(2) Uani 0.613(13) 1 d . . P C 1
H46 H 0.0826 0.6668 0.2010 0.075 Uiso 0.613(13) 1 calc R . P C 1
C46A C 0.1072(17) 0.7387(16) 0.2313(12) 0.064(2) Uani 0.387(13) 1 d . . P C 2
H46A H 0.0856 0.6945 0.2179 0.077 Uiso 0.387(13) 1 calc R . P C 2
C47 C 0.1623(11) 0.7491(9) 0.1986(8) 0.060(2) Uani 0.613(13) 1 d . . P C 1
C47A C 0.1674(19) 0.7702(13) 0.2069(12) 0.062(2) Uani 0.387(13) 1 d . . P C 2
O6 O 0.1219(5) 0.9892(4) 0.0652(3) 0.0717(15) Uani 1 1 d . . . . .
C48 C 0.1735(8) 1.0322(5) 0.0428(4) 0.072(2) Uani 1 1 d . . . . .
H48A H 0.2318 1.0325 0.0681 0.087 Uiso 1 1 calc R . . . .
H48B H 0.1510 1.0800 0.0402 0.087 Uiso 1 1 calc R . . . .
C49 C 0.1759(9) 1.0066(6) -0.0160(5) 0.082(2) Uani 1 1 d . . . . .
H49A H 0.1175 1.0044 -0.0410 0.098 Uiso 1 1 calc R . . . .
H49B H 0.2099 1.0384 -0.0336 0.098 Uiso 1 1 calc R . . . .
O7 O 0.2131(5) 0.9399(4) -0.0099(3) 0.0760(17) Uani 1 1 d . . . . .
C50 C 0.1985(9) 0.9012(6) -0.0635(5) 0.081(2) Uani 1 1 d . . . . .
H50A H 0.2424 0.8648 -0.0597 0.097 Uiso 1 1 calc R . . . .
H50B H 0.2047 0.9328 -0.0946 0.097 Uiso 1 1 calc R . . . .
C51 C 0.1130(9) 0.8690(6) -0.0794(5) 0.085(2) Uani 1 1 d . . . . .
H51A H 0.0689 0.9051 -0.0828 0.102 Uiso 1 1 calc R . . . .
H51B H 0.1048 0.8458 -0.1169 0.102 Uiso 1 1 calc R . . . .
O8 O 0.1045(5) 0.8211(4) -0.0383(3) 0.0765(17) Uani 1 1 d . . . . .
C52 C 0.0199(8) 0.7957(7) -0.0472(5) 0.085(2) Uani 1 1 d . . . . .
H52A H 0.0023 0.7735 -0.0853 0.102 Uiso 1 1 calc R . . . .
H52B H -0.0196 0.8345 -0.0461 0.102 Uiso 1 1 calc R . . . .
C53 C 0.0156(8) 0.7443(7) -0.0016(5) 0.086(2) Uani 1 1 d . . . . .
H53A H -0.0408 0.7217 -0.0113 0.103 Uiso 1 1 calc R . . . .
H53B H 0.0593 0.7083 -0.0005 0.103 Uiso 1 1 calc R . . . .
O9 O 0.0290(5) 0.7751(4) 0.0539(3) 0.0788(17) Uani 1 1 d . . . . .
C54 C -0.0454(7) 0.8050(7) 0.0646(6) 0.084(2) Uani 1 1 d . . . . .
H54A H -0.0838 0.7680 0.0717 0.100 Uiso 1 1 calc DR . . . .
H54B H -0.0759 0.8316 0.0306 0.100 Uiso 1 1 calc R . . . .
C55 C -0.0229(7) 0.8509(6) 0.1146(5) 0.075(2) Uani 1 1 d . . . . .
H55A H -0.0746 0.8717 0.1226 0.090 Uiso 1 1 calc R . . . .
H55B H 0.0082 0.8252 0.1489 0.090 Uiso 1 1 calc R . . . .
O10 O 0.0293(5) 0.9023(4) 0.0997(3) 0.0737(15) Uani 1 1 d . . . . .
C56 C 0.0507(7) 0.9602(6) 0.1344(4) 0.0679(18) Uani 1 1 d . . . . .
C57 C 0.0267(7) 0.9726(7) 0.1845(5) 0.078(2) Uani 1 1 d . . . . .
H57 H -0.0075 0.9402 0.1983 0.094 Uiso 1 1 calc R . . . .
C58 C 0.0532(8) 1.0340(7) 0.2149(5) 0.088(3) Uani 1 1 d . . . . .
H58 H 0.0367 1.0434 0.2494 0.105 Uiso 1 1 calc R . . . .
C59 C 0.1012(8) 1.0785(7) 0.1955(5) 0.082(2) Uani 1 1 d . . . . .
H59 H 0.1177 1.1197 0.2167 0.099 Uiso 1 1 calc R . . . .
C60 C 0.1294(8) 1.0688(6) 0.1453(5) 0.076(2) Uani 1 1 d . . . . .
H60 H 0.1651 1.1011 0.1328 0.092 Uiso 1 1 calc R . . . .
C61 C 0.1006(7) 1.0070(5) 0.1147(4) 0.0634(17) Uani 1 1 d . . . . .
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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 U1 As1 110.60(18) . .
N1 U1 N4 71.5(2) . .
N2 U1 As1 109.67(19) . .
N2 U1 N1 109.8(2) . .
N2 U1 N4 70.1(2) . .
N3 U1 As1 107.93(17) . .
N3 U1 N1 109.4(2) . .
N3 U1 N2 109.4(3) . .
N3 U1 N4 70.2(2) . .
N4 U1 As1 177.70(16) . .
U1 As1 H1 90(6) . .
Si1 N1 U1 134.5(4) . .
C10 N1 U1 109.2(5) . .
C10 N1 Si1 116.2(5) . .
N1 Si1 C1 113.6(4) . .
N1 Si1 C4 111.5(5) . .
N1 Si1 C7 107.6(4) . .
C4 Si1 C1 104.8(6) . .
C4 Si1 C7 112.7(5) . .
C7 Si1 C1 106.7(5) . .
Si1 C1 H1A 107.0 . .
C2 C1 Si1 111.0(8) . .
C2 C1 H1A 107.0 . .
C3 C1 Si1 112.7(8) . .
C3 C1 H1A 107.0 . .
C3 C1 C2 111.8(10) . .
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 . .
Si1 C4 H4 105.5 . .
C5 C4 Si1 115.6(10) . .
C5 C4 H4 105.5 . .
C6 C4 Si1 114.7(8) . .
C6 C4 H4 105.5 . .
C6 C4 C5 108.9(10) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7 106.0 . .
C8 C7 Si1 114.4(8) . .
C8 C7 H7 106.0 . .
C9 C7 Si1 115.2(8) . .
C9 C7 H7 106.0 . .
C9 C7 C8 108.4(10) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 H10A 109.3 . .
N1 C10 H10B 109.3 . .
N1 C10 C11 111.4(7) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N4 C11 C10 110.6(7) . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
Si2 N2 U1 132.4(4) . .
Si2A N2 U1 130.0(7) . .
C21 N2 U1 109.4(5) . .
C21 N2 Si2 117.6(5) . .
C21 N2 Si2A 118.5(8) . .
N2 Si2 C12 114.0(6) . .
N2 Si2 C15 111.1(5) . .
N2 Si2 C18 108.2(5) . .
C12 Si2 C15 102.2(6) . .
C18 Si2 C12 107.3(6) . .
C18 Si2 C15 114.1(8) . .
N2 Si2A C12A 103.4(17) . .
N2 Si2A C15A 111.6(18) . .
N2 Si2A C18A 112(2) . .
C12A Si2A C18A 106(2) . .
C15A Si2A C12A 89(2) . .
C15A Si2A C18A 129(3) . .
Si2 C12 H12 107.9 . .
C13 C12 Si2 110.5(8) . .
C13 C12 H12 107.9 . .
C14 C12 Si2 113.1(10) . .
C14 C12 H12 107.9 . .
C14 C12 C13 109.5(12) . .
Si2A C12A H12A 112.6 . .
C13A C12A Si2A 111(3) . .
C13A C12A H12A 112.6 . .
C14A C12A Si2A 118(3) . .
C14A C12A H12A 112.6 . .
C14A C12A C13A 89(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12A C13A H13D 109.5 . .
C12A C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13D C13A H13E 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12A C14A H14D 109.5 . .
C12A C14A H14E 109.5 . .
C12A C14A H14F 109.5 . .
H14D C14A H14E 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
Si2 C15 H15 105.5 . .
C16 C15 Si2 111.3(9) . .
C16 C15 H15 105.5 . .
C17 C15 Si2 113.0(11) . .
C17 C15 H15 105.5 . .
C17 C15 C16 115.0(14) . .
Si2A C15A H15A 114.9 . .
C16A C15A Si2A 95(3) . .
C16A C15A H15A 114.9 . .
C17A C15A Si2A 110(3) . .
C17A C15A H15A 114.9 . .
C17A C15A C16A 105(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15A C16A H16D 109.5 . .
C15A C16A H16E 109.5 . .
C15A C16A H16F 109.5 . .
H16D C16A H16E 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15A C17A H17D 109.5 . .
C15A C17A H17E 109.5 . .
C15A C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
Si2 C18 H18 106.4 . .
C19 C18 Si2 115.7(10) . .
C19 C18 H18 106.4 . .
C20 C18 Si2 115.1(11) . .
C20 C18 H18 106.4 . .
C20 C18 C19 106.2(13) . .
Si2A C18A H18A 112.0 . .
C19A C18A Si2A 97(4) . .
C19A C18A H18A 112.0 . .
C19A C18A C20A 117(6) . .
C20A C18A Si2A 105(4) . .
C20A C18A H18A 112.0 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18A C19A H19D 109.5 . .
C18A C19A H19E 109.5 . .
C18A C19A H19F 109.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18A C20A H20D 109.5 . .
C18A C20A H20E 109.5 . .
C18A C20A H20F 109.5 . .
H20D C20A H20E 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
N2 C21 H21A 109.7 . .
N2 C21 H21B 109.7 . .
N2 C21 C22 109.8(8) . .
H21A C21 H21B 108.2 . .
C22 C21 H21A 109.7 . .
C22 C21 H21B 109.7 . .
C21 C22 H22A 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
N4 C22 C21 109.2(8) . .
N4 C22 H22A 109.8 . .
N4 C22 H22B 109.8 . .
Si3 N3 U1 132.6(5) . .
Si3A N3 U1 136.9(9) . .
C32 N3 U1 108.9(5) . .
C32 N3 Si3 118.3(7) . .
C32 N3 Si3A 114.1(10) . .
N3 Si3 C23 109.1(8) . .
N3 Si3 C26 109.1(7) . .
N3 Si3 C29 112.7(8) . .
C23 Si3 C29 105.4(9) . .
C26 Si3 C23 115.3(10) . .
C26 Si3 C29 105.3(8) . .
N3 Si3A C23A 107.7(15) . .
N3 Si3A C26A 120.3(12) . .
N3 Si3A C29A 111.8(14) . .
C23A Si3A C26A 101.1(17) . .
C23A Si3A C29A 106.3(17) . .
C26A Si3A C29A 108.4(13) . .
Si3 C23 H23 105.2 . .
C24 C23 Si3 116.0(12) . .
C24 C23 H23 105.2 . .
C24 C23 C25 109.6(16) . .
C25 C23 Si3 114.5(12) . .
C25 C23 H23 105.2 . .
Si3A C23A H23A 106.2 . .
C24A C23A Si3A 113(2) . .
C24A C23A H23A 106.3 . .
C25A C23A Si3A 113(2) . .
C25A C23A H23A 106.3 . .
C25A C23A C24A 111(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23A C24A H24D 109.5 . .
C23A C24A H24E 109.5 . .
C23A C24A H24F 109.5 . .
H24D C24A H24E 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23A C25A H25D 109.5 . .
C23A C25A H25E 109.5 . .
C23A C25A H25F 109.5 . .
H25D C25A H25E 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
Si3 C26 H26 108.4 . .
C27 C26 Si3 112.7(11) . .
C27 C26 H26 108.4 . .
C27 C26 C28 104.3(14) . .
C28 C26 Si3 114.3(11) . .
C28 C26 H26 108.4 . .
Si3A C26A H26A 90.0 . .
C27A C26A Si3A 117.0(18) . .
C27A C26A H26A 90.0 . .
C28A C26A Si3A 118.4(18) . .
C28A C26A H26A 90.0 . .
C28A C26A C27A 125(2) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26A C27A H27D 109.5 . .
C26A C27A H27E 109.5 . .
C26A C27A H27F 109.4 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26A C28A H28D 109.4 . .
C26A C28A H28E 109.5 . .
C26A C28A H28F 109.5 . .
H28D C28A H28E 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
Si3 C29 H29 108.1 . .
C30 C29 Si3 110.9(13) . .
C30 C29 H29 108.1 . .
C31 C29 Si3 113.3(12) . .
C31 C29 H29 108.1 . .
C31 C29 C30 108.1(15) . .
Si3A C29A H29A 106.5 . .
C30A C29A Si3A 113(2) . .
C30A C29A H29A 106.5 . .
C31A C29A Si3A 112(2) . .
C31A C29A H29A 106.5 . .
C31A C29A C30A 112(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 . .
C29A C30A H30D 109.5 . .
C29A C30A H30E 109.5 . .
C29A C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 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 . .
C29A C31A H31D 109.5 . .
C29A C31A H31E 109.5 . .
C29A C31A H31F 109.5 . .
H31D C31A H31E 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
N3 C32 H32A 109.3 . .
N3 C32 H32B 109.3 . .
N3 C32 C33 111.8(8) . .
H32A C32 H32B 107.9 . .
C33 C32 H32A 109.3 . .
C33 C32 H32B 109.3 . .
C32 C33 H33A 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
N4 C33 C32 109.0(7) . .
N4 C33 H33A 109.9 . .
N4 C33 H33B 109.9 . .
C11 N4 U1 105.4(5) . .
C22 N4 U1 107.1(5) . .
C22 N4 C11 111.6(7) . .
C33 N4 U1 107.3(5) . .
C33 N4 C11 112.2(7) . .
C33 N4 C22 112.7(8) . .
O1A K1 O4A 99.2(7) . .
O2 K1 O1 54.6(4) . .
O2 K1 O5 99.7(5) . .
O2 K1 O6 164.8(4) . .
O2 K1 O10 129.7(4) . .
O2A K1 O1A 56.2(6) . .
O2A K1 O3A 59.6(7) . .
O2A K1 O4A 113.7(8) . .
O2A K1 O5A 101.4(8) . .
O2A K1 O6 165.4(7) . .
O2A K1 O10 123.6(6) . .
O3 K1 O1 88.5(5) . .
O3 K1 O2 60.6(4) . .
O3 K1 O5 91.8(5) . .
O3 K1 O6 120.5(3) . .
O3 K1 O7 74.1(4) . .
O3 K1 O9 135.0(3) . .
O3 K1 O10 168.9(3) . .
O3A K1 O1A 88.7(8) . .
O3A K1 O4A 59.5(5) . .
O3A K1 O10 176.1(5) . .
O4 K1 O1 101.7(4) . .
O4 K1 O2 117.7(5) . .
O4 K1 O3 62.5(4) . .
O4 K1 O5 59.0(3) . .
O4 K1 O6 71.6(3) . .
O4 K1 O7 73.6(3) . .
O4 K1 O8 134.5(3) . .
O4 K1 O9 158.8(3) . .
O4 K1 O10 106.4(4) . .
O5 K1 O1 50.8(4) . .
O5 K1 O6 95.4(3) . .
O5 K1 O10 82.5(3) . .
O5A K1 O1A 51.5(6) . .
O5A K1 O3A 91.8(7) . .
O5A K1 O4A 57.5(5) . .
O5A K1 O6 92.0(5) . .
O5A K1 O10 85.4(5) . .
O6 K1 O1 138.1(3) . .
O6 K1 O1A 132.3(4) . .
O6 K1 O3A 126.4(5) . .
O6 K1 O4A 78.4(4) . .
O6 K1 O10 51.2(2) . .
O7 K1 O1 162.2(4) . .
O7 K1 O1A 165.0(6) . .
O7 K1 O2 111.7(3) . .
O7 K1 O2A 117.3(5) . .
O7 K1 O3A 76.8(6) . .
O7 K1 O4A 70.2(4) . .
O7 K1 O5 131.4(3) . .
O7 K1 O5A 124.1(4) . .
O7 K1 O6 57.6(2) . .
O7 K1 O10 102.6(2) . .
O8 K1 O1 117.5(3) . .
O8 K1 O1A 122.8(5) . .
O8 K1 O2 73.3(4) . .
O8 K1 O2A 74.6(7) . .
O8 K1 O3 94.6(4) . .
O8 K1 O3A 90.1(6) . .
O8 K1 O4A 128.1(4) . .
O8 K1 O5 166.5(3) . .
O8 K1 O5A 173.9(4) . .
O8 K1 O6 91.6(2) . .
O8 K1 O7 62.0(2) . .
O8 K1 O9 63.4(3) . .
O8 K1 O10 93.0(2) . .
O9 K1 O1 71.1(4) . .
O9 K1 O1A 73.0(6) . .
O9 K1 O2 75.2(4) . .
O9 K1 O2A 69.9(6) . .
O9 K1 O3A 127.8(5) . .
O9 K1 O4A 168.1(4) . .
O9 K1 O5 103.9(3) . .
O9 K1 O5A 111.1(4) . .
O9 K1 O6 100.0(2) . .
O9 K1 O7 119.1(2) . .
O9 K1 O10 56.0(2) . .
O10 K1 O1 95.1(3) . .
O10 K1 O1A 91.6(5) . .
O10 K1 O4A 116.6(4) . .
C34 O1 K1 112.0(12) . .
C47 O1 K1 105.5(11) . .
C47 O1 C34 119.0(13) . .
C34A O1A K1 113.3(19) . .
C47A O1A K1 106.5(17) . .
C47A O1A C34A 116(2) . .
O1 C34 H34A 110.4 . .
O1 C34 H34B 110.4 . .
O1 C34 C35 106.6(14) . .
H34A C34 H34B 108.6 . .
C35 C34 H34A 110.4 . .
C35 C34 H34B 110.4 . .
O1A C34A H34C 110.5 . .
O1A C34A H34D 110.5 . .
O1A C34A C35A 106(2) . .
H34C C34A H34D 108.7 . .
C35A C34A H34C 110.5 . .
C35A C34A H34D 110.5 . .
C34 C35 H35A 110.3 . .
C34 C35 H35B 110.3 . .
H35A C35 H35B 108.6 . .
O2 C35 C34 106.9(13) . .
O2 C35 H35A 110.3 . .
O2 C35 H35B 110.3 . .
C34A C35A H35C 109.4 . .
C34A C35A H35D 109.4 . .
H35C C35A H35D 108.0 . .
O2A C35A C34A 111(2) . .
O2A C35A H35C 109.4 . .
O2A C35A H35D 109.4 . .
C35 O2 K1 124.6(12) . .
C36 O2 K1 108.3(12) . .
C36 O2 C35 110.9(15) . .
C35A O2A K1 122.1(19) . .
C36A O2A K1 110.3(19) . .
C36A O2A C35A 117(2) . .
O2 C36 H36A 109.2 . .
O2 C36 H36B 109.2 . .
O2 C36 C37 112.1(16) . .
H36A C36 H36B 107.9 . .
C37 C36 H36A 109.2 . .
C37 C36 H36B 109.2 . .
O2A C36A H36C 109.9 . .
O2A C36A H36D 109.9 . .
O2A C36A C37A 109(2) . .
H36C C36A H36D 108.3 . .
C37A C36A H36C 109.9 . .
C37A C36A H36D 109.9 . .
C36 C37 H37A 110.4 . .
C36 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
O3 C37 C36 106.8(14) . .
O3 C37 H37A 110.4 . .
O3 C37 H37B 110.4 . .
C36A C37A H37C 109.2 . .
C36A C37A H37D 109.2 . .
H37C C37A H37D 107.9 . .
O3A C37A C36A 112(2) . .
O3A C37A H37C 109.2 . .
O3A C37A H37D 109.2 . .
C37 O3 K1 118.8(11) . .
C38 O3 K1 117.6(10) . .
C38 O3 C37 110.6(13) . .
C37A O3A K1 114.1(17) . .
C38A O3A K1 116.3(17) . .
C38A O3A C37A 114(2) . .
O3 C38 H38A 110.3 . .
O3 C38 H38B 110.3 . .
O3 C38 C39 107.1(13) . .
H38A C38 H38B 108.6 . .
C39 C38 H38A 110.3 . .
C39 C38 H38B 110.3 . .
O3A C38A H38C 110.2 . .
O3A C38A H38D 110.2 . .
O3A C38A C39A 108(2) . .
H38C C38A H38D 108.5 . .
C39A C38A H38C 110.2 . .
C39A C38A H38D 110.2 . .
K1 C39 H39A 155.9 . .
K1 C39 H39B 86.7 . .
C38 C39 K1 83.7(9) . .
C38 C39 H39A 108.7 . .
C38 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
O4 C39 K1 47.4(7) . .
O4 C39 C38 114.3(13) . .
O4 C39 H39A 108.7 . .
O4 C39 H39B 108.7 . .
C38A C39A H39C 108.4 . .
C38A C39A H39D 108.4 . .
H39C C39A H39D 107.4 . .
O4A C39A C38A 116(2) . .
O4A C39A H39C 108.4 . .
O4A C39A H39D 108.4 . .
C39 O4 K1 109.8(9) . .
C39 O4 C40 113.0(12) . .
C40 O4 K1 121.2(9) . .
C39A O4A K1 109.3(15) . .
C39A O4A C40A 115.1(19) . .
C40A O4A K1 113.9(16) . .
O4 C40 H40A 109.4 . .
O4 C40 H40B 109.4 . .
O4 C40 C41 111.3(12) . .
H40A C40 H40B 108.0 . .
C41 C40 H40A 109.4 . .
C41 C40 H40B 109.4 . .
O4A C40A H40C 110.0 . .
O4A C40A H40D 110.0 . .
O4A C40A C41A 108.6(19) . .
H40C C40A H40D 108.3 . .
C41A C40A H40C 110.0 . .
C41A C40A H40D 110.0 . .
C40 C41 H41A 109.9 . .
C40 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
O5 C41 C40 108.9(13) . .
O5 C41 H41A 109.9 . .
O5 C41 H41B 109.9 . .
C40A C41A H41C 110.6 . .
C40A C41A H41D 110.6 . .
H41C C41A H41D 108.8 . .
O5A C41A C40A 105(2) . .
O5A C41A H41C 110.6 . .
O5A C41A H41D 110.6 . .
C41 O5 K1 109.5(9) . .
C42 O5 K1 109.4(10) . .
C42 O5 C41 122.0(12) . .
C41A O5A K1 109.8(16) . .
C42A O5A K1 106.7(16) . .
C42A O5A C41A 123(2) . .
O5 C42 C43 124.4(14) . .
O5 C42 C47 115.5(12) . .
C47 C42 C43 120.2(13) . .
O5A C42A K1 51.1(13) . .
O5A C42A C43A 126(2) . .
O5A C42A C47A 117.2(18) . .
C43A C42A K1 139(2) . .
C47A C42A K1 82.4(15) . .
C47A C42A C43A 116(2) . .
C42 C43 H43 119.9 . .
C44 C43 C42 120.3(16) . .
C44 C43 H43 119.9 . .
C42A C43A H43A 120.6 . .
C44A C43A C42A 119(2) . .
C44A C43A H43A 120.6 . .
C43 C44 H44 120.3 . .
C43 C44 C45 119.3(15) . .
C45 C44 H44 120.3 . .
C43A C44A H44A 117.0 . .
C45A C44A C43A 126(3) . .
C45A C44A H44A 117.0 . .
C44 C45 H45 119.0 . .
C44 C45 C46 122.0(15) . .
C46 C45 H45 119.0 . .
C44A C45A H45A 122.9 . .
C44A C45A C46A 114(2) . .
C46A C45A H45A 122.9 . .
C45 C46 H46 121.2 . .
C45 C46 C47 117.6(15) . .
C47 C46 H46 121.2 . .
C45A C46A H46A 119.3 . .
C45A C46A C47A 121(2) . .
C47A C46A H46A 119.3 . .
O1 C47 C42 114.4(12) . .
O1 C47 C46 125.1(14) . .
C42 C47 C46 120.5(13) . .
O1A C47A C42A 111.3(18) . .
O1A C47A C46A 126(2) . .
C42A C47A C46A 123(2) . .
C48 O6 K1 111.5(6) . .
C61 O6 K1 109.3(5) . .
C61 O6 C48 119.8(8) . .
O6 C48 H48A 109.9 . .
O6 C48 H48B 109.9 . .
O6 C48 C49 109.0(9) . .
H48A C48 H48B 108.3 . .
C49 C48 H48A 109.9 . .
C49 C48 H48B 109.9 . .
C48 C49 H49A 110.1 . .
C48 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
O7 C49 C48 108.1(8) . .
O7 C49 H49A 110.1 . .
O7 C49 H49B 110.1 . .
C49 O7 K1 120.8(6) . .
C49 O7 C50 113.8(8) . .
C50 O7 K1 106.8(6) . .
O7 C50 H50A 109.1 . .
O7 C50 H50B 109.1 . .
O7 C50 C51 112.4(10) . .
H50A C50 H50B 107.8 . .
C51 C50 H50A 109.1 . .
C51 C50 H50B 109.1 . .
C50 C51 H51A 109.6 . .
C50 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
O8 C51 C50 110.4(10) . .
O8 C51 H51A 109.6 . .
O8 C51 H51B 109.6 . .
C51 O8 K1 118.5(7) . .
C51 O8 C52 112.6(9) . .
C52 O8 K1 114.6(7) . .
O8 C52 H52A 109.8 . .
O8 C52 H52B 109.8 . .
O8 C52 C53 109.6(10) . .
H52A C52 H52B 108.2 . .
C53 C52 H52A 109.8 . .
C53 C52 H52B 109.8 . .
K1 C53 H53A 158.7 . .
K1 C53 H53B 85.7 . .
C52 C53 K1 80.6(7) . .
C52 C53 H53A 109.0 . .
C52 C53 H53B 109.0 . .
H53A C53 H53B 107.8 . .
O9 C53 K1 50.0(5) . .
O9 C53 C52 112.7(10) . .
O9 C53 H53A 109.1 . .
O9 C53 H53B 109.0 . .
C53 O9 K1 107.1(7) . .
C54 O9 K1 122.1(7) . .
C54 O9 C53 113.5(9) . .
O9 C54 H54A 109.6 . .
O9 C54 H54B 109.6 . .
O9 C54 C55 110.1(9) . .
H54A C54 H54B 108.1 . .
C55 C54 H54A 109.6 . .
C55 C54 H54B 109.6 . .
C54 C55 H55A 110.7 . .
C54 C55 H55B 110.7 . .
H55A C55 H55B 108.8 . .
O10 C55 C54 105.2(10) . .
O10 C55 H55A 110.7 . .
O10 C55 H55B 110.7 . .
C55 O10 K1 113.3(6) . .
C56 O10 K1 108.6(6) . .
C56 O10 C55 119.6(9) . .
C57 C56 O10 125.8(11) . .
C61 C56 O10 113.9(9) . .
C61 C56 C57 120.3(11) . .
C56 C57 H57 120.4 . .
C56 C57 C58 119.3(12) . .
C58 C57 H57 120.4 . .
C57 C58 H58 120.1 . .
C59 C58 C57 119.7(12) . .
C59 C58 H58 120.1 . .
C58 C59 H59 117.9 . .
C58 C59 C60 124.2(12) . .
C60 C59 H59 117.9 . .
C59 C60 H60 122.5 . .
C59 C60 C61 115.1(12) . .
C61 C60 H60 122.5 . .
O6 C61 C56 115.5(9) . .
O6 C61 C60 123.0(10) . .
C56 C61 C60 121.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 As1 2.7159(13) .
U1 N1 2.315(7) .
U1 N2 2.310(7) .
U1 N3 2.305(7) .
U1 N4 2.690(7) .
As1 H1 1.59(2) .
N1 Si1 1.724(7) .
N1 C10 1.487(10) .
Si1 C1 1.918(11) .
Si1 C4 1.882(12) .
Si1 C7 1.896(10) .
C1 H1A 1.0000 .
C1 C2 1.543(16) .
C1 C3 1.485(18) .
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 H4 1.0000 .
C4 C5 1.578(17) .
C4 C6 1.537(18) .
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 1.0000 .
C7 C8 1.552(17) .
C7 C9 1.504(16) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.503(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 N4 1.495(11) .
N2 Si2 1.727(7) .
N2 Si2A 1.824(15) .
N2 C21 1.477(11) .
Si2 C12 1.872(13) .
Si2 C15 1.879(12) .
Si2 C18 1.869(14) .
Si2A C12A 1.875(18) .
Si2A C15A 1.872(18) .
Si2A C18A 1.85(8) .
C12 H12 1.0000 .
C12 C13 1.594(14) .
C12 C14 1.558(13) .
C12A H12A 1.0000 .
C12A C13A 1.587(17) .
C12A C14A 1.581(17) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 0.9800 .
C15 H15 1.0000 .
C15 C16 1.598(14) .
C15 C17 1.586(13) .
C15A H15A 1.0000 .
C15A C16A 1.581(17) .
C15A C17A 1.581(17) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18 H18 1.0000 .
C18 C19 1.580(13) .
C18 C20 1.564(12) .
C18A H18A 1.0000 .
C18A C19A 1.581(17) .
C18A C20A 1.581(17) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.530(15) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 N4 1.464(11) .
N3 Si3 1.727(9) .
N3 Si3A 1.724(14) .
N3 C32 1.487(11) .
Si3 C23 1.904(12) .
Si3 C26 1.901(12) .
Si3 C29 1.912(12) .
Si3A C23A 1.892(15) .
Si3A C26A 1.905(14) .
Si3A C29A 1.921(15) .
C23 H23 1.0000 .
C23 C24 1.515(13) .
C23 C25 1.521(12) .
C23A H23A 1.0000 .
C23A C24A 1.525(15) .
C23A C25A 1.525(15) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C26 H26 1.0000 .
C26 C27 1.533(14) .
C26 C28 1.555(13) .
C26A H26A 1.0000 .
C26A C27A 1.517(15) .
C26A C28A 1.505(15) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29 H29 1.0000 .
C29 C30 1.539(14) .
C29 C31 1.530(14) .
C29A H29A 1.0000 .
C29A C30A 1.534(15) .
C29A C31A 1.533(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.493(12) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 N4 1.454(12) .
K1 O1 3.017(18) .
K1 O1A 2.95(3) .
K1 O2 2.87(2) .
K1 O2A 2.84(3) .
K1 O3 2.769(17) .
K1 O3A 2.92(3) .
K1 O4 2.736(12) .
K1 O4A 2.99(2) .
K1 O5 2.903(15) .
K1 O5A 2.85(3) .
K1 O6 2.921(7) .
K1 O7 2.834(7) .
K1 O8 2.750(8) .
K1 O9 2.813(8) .
K1 O10 2.932(8) .
O1 C34 1.424(14) .
O1 C47 1.380(14) .
O1A C34A 1.433(17) .
O1A C47A 1.379(16) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.471(17) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C34A C35A 1.47(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 O2 1.445(14) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C35A O2A 1.449(16) .
O2 C36 1.403(15) .
O2A C36A 1.410(18) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.501(18) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C36A C37A 1.49(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 O3 1.435(15) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C37A O3A 1.430(17) .
O3 C38 1.422(15) .
O3A C38A 1.420(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.502(18) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C38A C39A 1.50(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 O4 1.440(16) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C39A O4A 1.413(18) .
O4 C40 1.443(13) .
O4A C40A 1.439(16) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.466(17) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C40A C41A 1.473(19) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 O5 1.422(14) .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C41A O5A 1.431(17) .
O5 C42 1.369(14) .
O5A C42A 1.384(17) .
C42 C43 1.384(15) .
C42 C47 1.382(19) .
C42A C43A 1.392(17) .
C42A C47A 1.39(2) .
C43 H43 0.9500 .
C43 C44 1.369(17) .
C43A H43A 0.9500 .
C43A C44A 1.39(2) .
C44 H44 0.9500 .
C44 C45 1.38(2) .
C44A H44A 0.9500 .
C44A C45A 1.38(3) .
C45 H45 0.9500 .
C45 C46 1.387(17) .
C45A H45A 0.9500 .
C45A C46A 1.38(2) .
C46 H46 0.9500 .
C46 C47 1.400(15) .
C46A H46A 0.9500 .
C46A C47A 1.397(17) .
O6 C48 1.381(13) .
O6 C61 1.365(12) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.511(15) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 O7 1.416(13) .
O7 C50 1.462(13) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.482(18) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 O8 1.388(14) .
O8 C52 1.423(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.496(18) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 O9 1.430(14) .
O9 C54 1.417(14) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 C55 1.470(17) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 O10 1.407(13) .
O10 C56 1.390(13) .
C56 C57 1.376(15) .
C56 C61 1.376(15) .
C57 H57 0.9500 .
C57 C58 1.408(18) .
C58 H58 0.9500 .
C58 C59 1.322(18) .
C59 H59 0.9500 .
C59 C60 1.406(16) .
C60 H60 0.9500 .
C60 C61 1.422(15) .
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
U1 N1 Si1 C1 -97.1(6) . . . .
U1 N1 Si1 C4 144.9(5) . . . .
U1 N1 Si1 C7 20.8(7) . . . .
U1 N1 C10 C11 -61.2(8) . . . .
U1 N2 Si2 C12 -92.0(7) . . . .
U1 N2 Si2 C15 153.2(7) . . . .
U1 N2 Si2 C18 27.2(9) . . . .
U1 N2 Si2A C12A -122.8(17) . . . .
U1 N2 Si2A C15A 142.9(18) . . . .
U1 N2 Si2A C18A -9(2) . . . .
U1 N2 C21 C22 -64.0(9) . . . .
U1 N3 Si3 C23 7.9(12) . . . .
U1 N3 Si3 C26 134.6(8) . . . .
U1 N3 Si3 C29 -108.8(9) . . . .
U1 N3 Si3A C23A 24(2) . . . .
U1 N3 Si3A C26A 138.9(12) . . . .
U1 N3 Si3A C29A -92.4(17) . . . .
U1 N3 C32 C33 -62.7(8) . . . .
N1 Si1 C4 C5 166.4(8) . . . .
N1 Si1 C4 C6 -65.6(10) . . . .
N1 Si1 C7 C8 -175.5(9) . . . .
N1 Si1 C7 C9 57.9(10) . . . .
N1 C10 C11 N4 61.5(9) . . . .
Si1 N1 C10 C11 121.5(7) . . . .
C1 Si1 C4 C5 43.1(10) . . . .
C1 Si1 C4 C6 171.1(9) . . . .
C1 Si1 C7 C8 -53.2(11) . . . .
C1 Si1 C7 C9 -179.8(9) . . . .
C4 Si1 C7 C8 61.2(11) . . . .
C4 Si1 C7 C9 -65.4(11) . . . .
C7 Si1 C4 C5 -72.5(10) . . . .
C7 Si1 C4 C6 55.6(11) . . . .
C10 N1 Si1 C1 79.4(7) . . . .
C10 N1 Si1 C4 -38.7(7) . . . .
C10 N1 Si1 C7 -162.8(6) . . . .
C10 C11 N4 U1 -29.1(8) . . . .
C10 C11 N4 C22 -145.1(8) . . . .
C10 C11 N4 C33 87.3(9) . . . .
N2 Si2 C12 C13 71.1(9) . . . .
N2 Si2 C12 C14 -52.1(12) . . . .
N2 Si2 C15 C16 -65.7(12) . . . .
N2 Si2 C15 C17 163.1(12) . . . .
N2 Si2 C18 C19 53.2(14) . . . .
N2 Si2 C18 C20 177.8(13) . . . .
N2 Si2A C12A C13A 61(3) . . . .
N2 Si2A C12A C14A -39(4) . . . .
N2 Si2A C15A C16A -111(3) . . . .
N2 Si2A C15A C17A 141(4) . . . .
N2 Si2A C18A C19A 101(4) . . . .
N2 Si2A C18A C20A -139(4) . . . .
N2 C21 C22 N4 62.0(10) . . . .
Si2 N2 C21 C22 123.7(8) . . . .
Si2A N2 C21 C22 101.2(12) . . . .
C12 Si2 C15 C16 172.4(11) . . . .
C12 Si2 C15 C17 41.2(14) . . . .
C12 Si2 C18 C19 176.6(12) . . . .
C12 Si2 C18 C20 -58.8(15) . . . .
C12A Si2A C15A C16A 144(4) . . . .
C12A Si2A C15A C17A 37(4) . . . .
C12A Si2A C18A C19A -147(4) . . . .
C12A Si2A C18A C20A -26(5) . . . .
C15 Si2 C12 C13 -169.0(9) . . . .
C15 Si2 C12 C14 67.8(11) . . . .
C15 Si2 C18 C19 -71.1(13) . . . .
C15 Si2 C18 C20 53.5(15) . . . .
C15A Si2A C12A C13A 173(4) . . . .
C15A Si2A C12A C14A 73(4) . . . .
C15A Si2A C18A C19A -45(5) . . . .
C15A Si2A C18A C20A 76(5) . . . .
C18 Si2 C12 C13 -48.7(11) . . . .
C18 Si2 C12 C14 -171.9(11) . . . .
C18 Si2 C15 C16 56.9(13) . . . .
C18 Si2 C15 C17 -74.2(14) . . . .
C18A Si2A C12A C13A -57(4) . . . .
C18A Si2A C12A C14A -156(4) . . . .
C18A Si2A C15A C16A 34(5) . . . .
C18A Si2A C15A C17A -74(5) . . . .
C21 N2 Si2 C12 78.1(9) . . . .
C21 N2 Si2 C15 -36.6(10) . . . .
C21 N2 Si2 C18 -162.6(9) . . . .
C21 N2 Si2A C12A 75.6(19) . . . .
C21 N2 Si2A C15A -19(2) . . . .
C21 N2 Si2A C18A -170(2) . . . .
C21 C22 N4 U1 -28.7(8) . . . .
C21 C22 N4 C11 86.3(9) . . . .
C21 C22 N4 C33 -146.4(8) . . . .
N3 Si3A C23A C24A 55(3) . . . .
N3 Si3A C23A C25A -177(2) . . . .
N3 C32 C33 N4 62.0(9) . . . .
Si3 N3 C32 C33 113.3(9) . . . .
Si3A N3 C32 C33 120.3(10) . . . .
C26A Si3A C23A C24A -72(2) . . . .
C26A Si3A C23A C25A 56(3) . . . .
C29A Si3A C23A C24A 175(2) . . . .
C29A Si3A C23A C25A -57(3) . . . .
C32 N3 Si3 C23 -167.0(9) . . . .
C32 N3 Si3 C26 -40.3(11) . . . .
C32 N3 Si3 C29 76.3(11) . . . .
C32 N3 Si3A C23A -160.1(15) . . . .
C32 N3 Si3A C26A -45.2(18) . . . .
C32 N3 Si3A C29A 83.5(16) . . . .
C32 C33 N4 U1 -29.1(8) . . . .
C32 C33 N4 C11 -144.4(7) . . . .
C32 C33 N4 C22 88.6(9) . . . .
K1 O1 C34 C35 62.3(17) . . . .
K1 O1 C47 C42 -50.2(18) . . . .
K1 O1 C47 C46 129.7(17) . . . .
K1 O1A C34A C35A 60(3) . . . .
K1 O1A C47A C42A -49(3) . . . .
K1 O1A C47A C46A 130(3) . . . .
K1 O2 C36 C37 58.1(18) . . . .
K1 O2A C36A C37A 63(3) . . . .
K1 O3 C38 C39 -35.4(18) . . . .
K1 O3A C38A C39A -46(3) . . . .
K1 C39 O4 C40 138.7(15) . . . .
K1 O4 C40 C41 -28.0(19) . . . .
K1 O4A C40A C41A -35(3) . . . .
K1 O5 C42 C43 -129.1(16) . . . .
K1 O5 C42 C47 50.0(18) . . . .
K1 O5A C42A C43A -127(3) . . . .
K1 O5A C42A C47A 53(3) . . . .
K1 C42A C43A C44A 111(3) . . . .
K1 C42A C47A O1A 38(2) . . . .
K1 C42A C47A C46A -141(3) . . . .
K1 O6 C48 C49 59.5(10) . . . .
K1 O6 C61 C56 -48.2(10) . . . .
K1 O6 C61 C60 130.1(8) . . . .
K1 O7 C50 C51 55.6(10) . . . .
K1 O8 C52 C53 -41.0(12) . . . .
K1 C53 O9 C54 137.8(10) . . . .
K1 O9 C54 C55 -34.2(13) . . . .
K1 O10 C56 C57 -130.8(9) . . . .
K1 O10 C56 C61 49.0(9) . . . .
O1 C34 C35 O2 -62(2) . . . .
O1A C34A C35A O2A -58(4) . . . .
C34 O1 C47 C42 -176.9(18) . . . .
C34 O1 C47 C46 3(3) . . . .
C34 C35 O2 K1 35(2) . . . .
C34 C35 O2 C36 167.0(17) . . . .
C34A O1A C47A C42A -176(3) . . . .
C34A O1A C47A C46A 3(5) . . . .
C34A C35A O2A K1 30(3) . . . .
C34A C35A O2A C36A 171(3) . . . .
C35 O2 C36 C37 -82(2) . . . .
C35A O2A C36A C37A -83(4) . . . .
O2 C36 C37 O3 -66(2) . . . .
O2A C36A C37A O3A -65(3) . . . .
C36 C37 O3 K1 37.8(18) . . . .
C36 C37 O3 C38 178.2(16) . . . .
C36A C37A O3A K1 31(3) . . . .
C36A C37A O3A C38A 168(3) . . . .
C37 O3 C38 C39 -176.3(15) . . . .
C37A O3A C38A C39A 179(2) . . . .
O3 C38 C39 K1 24.1(13) . . . .
O3 C38 C39 O4 61.3(19) . . . .
O3A C38A C39A O4A 67(3) . . . .
C38 C39 O4 K1 -54.7(15) . . . .
C38 C39 O4 C40 84.0(18) . . . .
C38A C39A O4A K1 -50(3) . . . .
C38A C39A O4A C40A 79(3) . . . .
C39 O4 C40 C41 -161.5(14) . . . .
C39A O4A C40A C41A -163(2) . . . .
O4 C40 C41 O5 58.3(19) . . . .
O4A C40A C41A O5A 71(3) . . . .
C40 C41 O5 K1 -58.4(14) . . . .
C40 C41 O5 C42 172.1(16) . . . .
C40A C41A O5A K1 -71(2) . . . .
C40A C41A O5A C42A 163(3) . . . .
C41 O5 C42 C43 0(3) . . . .
C41 O5 C42 C47 179.6(16) . . . .
C41A O5A C42A K1 128(3) . . . .
C41A O5A C42A C43A 1(5) . . . .
C41A O5A C42A C47A -179(3) . . . .
O5 C42 C43 C44 177.6(17) . . . .
O5 C42 C47 O1 3(2) . . . .
O5 C42 C47 C46 -177.2(17) . . . .
O5A C42A C43A C44A -179(3) . . . .
O5A C42A C47A O1A -1(4) . . . .
O5A C42A C47A C46A -179(3) . . . .
C42 C43 C44 C45 1(3) . . . .
C42A C43A C44A C45A 1(4) . . . .
C43 C42 C47 O1 -178.1(18) . . . .
C43 C42 C47 C46 2(3) . . . .
C43 C44 C45 C46 -1(3) . . . .
C43A C42A C47A O1A 179(3) . . . .
C43A C42A C47A C46A 1(5) . . . .
C43A C44A C45A C46A -4(4) . . . .
C44 C45 C46 C47 2(3) . . . .
C44A C45A C46A C47A 5(4) . . . .
C45 C46 C47 O1 178.0(18) . . . .
C45 C46 C47 C42 -2(3) . . . .
C45A C46A C47A O1A 178(3) . . . .
C45A C46A C47A C42A -4(5) . . . .
C47 O1 C34 C35 -174.1(18) . . . .
C47 C42 C43 C44 -1(3) . . . .
C47A O1A C34A C35A -177(3) . . . .
C47A C42A C43A C44A 1(4) . . . .
O6 C48 C49 O7 -63.0(13) . . . .
C48 O6 C61 C56 -178.5(9) . . . .
C48 O6 C61 C60 -0.2(14) . . . .
C48 C49 O7 K1 35.1(13) . . . .
C48 C49 O7 C50 164.1(10) . . . .
C49 O7 C50 C51 -80.2(12) . . . .
O7 C50 C51 O8 -62.6(13) . . . .
C50 C51 O8 K1 34.2(12) . . . .
C50 C51 O8 C52 171.8(10) . . . .
C51 O8 C52 C53 179.8(10) . . . .
O8 C52 C53 K1 28.3(8) . . . .
O8 C52 C53 O9 67.4(14) . . . .
C52 C53 O9 K1 -54.3(11) . . . .
C52 C53 O9 C54 83.4(13) . . . .
C53 O9 C54 C55 -164.8(10) . . . .
O9 C54 C55 O10 60.9(13) . . . .
C54 C55 O10 K1 -60.0(9) . . . .
C54 C55 O10 C56 169.9(9) . . . .
C55 O10 C56 C57 1.3(15) . . . .
C55 O10 C56 C61 -178.9(9) . . . .
O10 C56 C57 C58 -179.8(10) . . . .
O10 C56 C61 O6 -0.8(13) . . . .
O10 C56 C61 C60 -179.2(9) . . . .
C56 C57 C58 C59 -0.4(18) . . . .
C57 C56 C61 O6 179.0(9) . . . .
C57 C56 C61 C60 0.7(15) . . . .
C57 C58 C59 C60 -0.6(19) . . . .
C58 C59 C60 C61 1.6(17) . . . .
C59 C60 C61 O6 -179.8(9) . . . .
C59 C60 C61 C56 -1.6(15) . . . .
C61 O6 C48 C49 -171.2(9) . . . .
C61 C56 C57 C58 0.4(16) . . . .
