#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:54:13 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567298.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_1567298
loop_
_publ_author_name
'Jori, Nadir'
'Rajeshkumar, Thayalan'
'Scopelliti, Rosario'
'Z̆ivković, Ivica'
'Sienkiewicz, Andrzej'
'Maron, Laurent'
'Mazzanti, Marinella'
_publ_section_title
;
 Cation assisted binding and cleavage of dinitrogen by uranium complexes
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9232
_journal_page_last               9242
_journal_paper_doi               10.1039/D2SC02530B
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C72 H162 O25 Rb2 Si6 U2, 2(C3 H7)'
_chemical_formula_sum            'C78 H176 O25 Rb2 Si6 U2'
_chemical_formula_weight         2329.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0486(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.04416(15)
_cell_length_b                   29.0153(3)
_cell_length_c                   27.5170(3)
_cell_measurement_reflns_used    27315
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5750
_cell_measurement_theta_min      3.4880
_cell_volume                     11211.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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 0.997
_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    -11.00  18.00   1.00    2.00    --  -40.91  71.00 -45.00   29
  2  ω   -115.00 -15.00   1.00    2.00    --  -40.91 -71.00-176.00  100
  3  ω    -47.00 -21.00   1.00    2.00    --  -40.91  71.00 -45.00   26
  4  ω     45.00 126.00   1.00    8.00    --  105.15 -71.00-176.00   81
  5  ω     74.00 178.00   1.00    8.00    --  105.15  71.00 -45.00  104
  6  ω     62.00  95.00   1.00    2.00    --   40.91  71.00 -45.00   33
  7  ω      7.00  77.00   1.00    2.00    --   40.91 -99.00  30.00   70
  8  ω      8.00  52.00   1.00    2.00    --   40.91 -99.00   0.00   44
  9  ω     27.00  96.00   1.00    2.00    --   40.91-125.00-150.00   69
 10  ω     30.00  57.00   1.00    8.00    --  105.15-111.00  30.00   27
 11  ω    115.00 177.00   1.00    8.00    --  105.15  77.00-150.00   62
 12  ω    103.00 171.00   1.00    8.00    --  105.15  77.00   0.00   68
 13  ω     76.00 166.00   1.00    8.00    --  105.15  61.00 -90.00   90
 14  ω    106.00 132.00   1.00    8.00    --  105.15 111.00 150.00   26
 15  ω    141.00 166.00   1.00    8.00    --  105.15 111.00 150.00   25
 16  ω     80.00 107.00   1.00    8.00    --  105.15-111.00  30.00   27
 17  ω     91.00 122.00   1.00    8.00    --  105.15 178.00-150.00   31
;
_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      0.0201352000
_diffrn_orient_matrix_UB_12      -0.0153380000
_diffrn_orient_matrix_UB_13      0.0528053000
_diffrn_orient_matrix_UB_21      -0.0722514000
_diffrn_orient_matrix_UB_22      -0.0395683000
_diffrn_orient_matrix_UB_23      -0.0062587000
_diffrn_orient_matrix_UB_31      0.0801842000
_diffrn_orient_matrix_UB_32      -0.0318765000
_diffrn_orient_matrix_UB_33      -0.0174823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57578
_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         72.781
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.209
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (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_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.055
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         21687
_refine_ls_number_restraints     1446
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0555
_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)+(0.0872P)²+50.7878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19605
_reflns_number_total             21687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02530b2.cif
_cod_data_source_block           nj871cu
_cod_depositor_comments
'Adding full bibliography for 1567298--1567305.cif.'
_cod_database_code               1567298
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C78 H176 O25 Si6 Rb2 U2'
_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.
;
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.077
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C123-C122 = C122-C121
 1.54 with sigma of 0.02
 C33-C20 = C34-C33
 1.54 with sigma of 0.02
 C7-C5 \\sim C5-C14 \\sim C8-C5 \\sim C5-C15 \\sim C6-C5 \\sim C5-C13
 with sigma of 0.02
 C7-C6 \\sim C6-C8 \\sim C7-C8
 with sigma of 0.02
 C14-C13 \\sim C13-C15 \\sim C14-C15
 with sigma of 0.02
 C18-C19 \\sim C19-C17 \\sim C17-C18
 with sigma of 0.02
 C71-C72 \\sim C72-C70 \\sim C70-C71
 with sigma of 0.02
 C71-C69 \\sim C72-C69 \\sim C70-C69 \\sim C18-C16 \\sim C17-C16 \\sim C19-C16
 with sigma of 0.02
 C106-C105 \\sim C107-C105 \\sim C108-C105
 with sigma of 0.02
 C106-C108 \\sim C108-C107 \\sim C106-C107
 with sigma of 0.02
 O64-C69 \\sim O64-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C13 \\sim C14 \\sim C15: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C105 \\sim C106 \\sim C107 \\sim C108: within 2A with sigma of 0.01 and sigma
for terminal atoms of 2 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C69 \\sim C70 \\sim C71 \\sim C72:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C91) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C110) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
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(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(2)
 Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C121(H12D,H12E), C122(H12F,H12G)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L), C20(H20A,H20B,H20C), C123(H12H,H12I,H12J)
;
_olex2_date_sample_data_collection 2022-01-19
_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 6.904
_oxdiff_exptl_absorpt_empirical_full_min 0.631
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.55087(2) 0.68053(2) 0.19529(2) 0.02904(8) Uani 1 1 d . . . . .
U2 U 0.44858(2) 0.60214(2) 0.31142(2) 0.02828(8) Uani 1 1 d . . . . .
Rb1 Rb 0.44708(7) 0.56178(3) 0.17307(3) 0.0556(2) Uani 1 1 d . . . . .
Rb2 Rb 0.61854(5) 0.70185(2) 0.34214(3) 0.03977(16) Uani 1 1 d . . . . .
Si1 Si 0.34788(16) 0.69347(8) 0.10900(8) 0.0429(5) Uani 1 1 d . . . . .
Si2 Si 0.66532(15) 0.59465(7) 0.10961(8) 0.0351(4) Uani 1 1 d . . . . .
Si3 Si 0.68674(13) 0.78096(6) 0.24425(8) 0.0338(4) Uani 1 1 d . . . . .
Si4 Si 0.69730(14) 0.58030(7) 0.35743(8) 0.0362(4) Uani 1 1 d . . . . .
Si5 Si 0.37694(15) 0.68797(8) 0.40615(8) 0.0386(4) Uani 1 1 d . . . . .
Si6 Si 0.32652(14) 0.49223(7) 0.26693(8) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.4888(4) 0.63550(18) 0.2473(2) 0.0409(10) Uani 1 1 d . . . . .
O2 O 0.4232(4) 0.6983(2) 0.1526(2) 0.0479(12) Uani 1 1 d . . . . .
O3 O 0.3839(4) 0.7153(2) 0.0579(2) 0.0499(11) Uani 1 1 d . . . . .
O4 O 0.3355(5) 0.6378(2) 0.0987(2) 0.0523(11) Uani 1 1 d . . . . .
O5 O 0.2459(4) 0.7174(2) 0.1200(2) 0.0514(12) Uani 1 1 d . . . . .
O21 O 0.6186(4) 0.62630(19) 0.1494(2) 0.0426(10) Uani 1 1 d . . . . .
O22 O 0.7789(4) 0.5995(2) 0.1067(2) 0.0476(12) Uani 1 1 d . . . . .
O23 O 0.6254(4) 0.6033(2) 0.0538(2) 0.0445(11) Uani 1 1 d . . . . .
O24 O 0.6295(4) 0.54215(19) 0.1214(2) 0.0461(11) Uani 1 1 d . . . . .
O41 O 0.6269(4) 0.73414(17) 0.2426(2) 0.0370(9) Uani 1 1 d . . . . .
O42 O 0.7408(4) 0.78161(19) 0.2976(2) 0.0447(10) Uani 1 1 d . . . . .
O43 O 0.7690(4) 0.78524(19) 0.2035(2) 0.0432(10) Uani 1 1 d . . . . .
O44 O 0.6217(4) 0.82693(18) 0.2362(2) 0.0417(11) Uani 1 1 d . . . . .
O61 O 0.5892(4) 0.59450(19) 0.3475(2) 0.0410(10) Uani 1 1 d . . . . .
O62 O 0.7131(4) 0.5561(2) 0.4102(2) 0.0547(14) Uani 1 1 d . . . . .
O63 O 0.7595(4) 0.62810(18) 0.3544(2) 0.0422(10) Uani 1 1 d . . . . .
O64 O 0.7422(4) 0.54516(19) 0.3183(2) 0.0476(12) Uani 1 1 d D . . . .
O81 O 0.3986(4) 0.6600(2) 0.3580(2) 0.0431(10) Uani 1 1 d . . . . .
O82 O 0.2763(4) 0.7159(2) 0.4032(2) 0.0437(11) Uani 1 1 d . . . . .
O83 O 0.3716(5) 0.6574(2) 0.4550(2) 0.0533(13) Uani 1 1 d . . . . .
O84 O 0.4682(4) 0.7233(2) 0.4150(2) 0.0457(10) Uani 1 1 d . . . . .
O101 O 0.3828(4) 0.53938(18) 0.2756(2) 0.0415(11) Uani 1 1 d . . . . .
O102 O 0.3428(4) 0.47822(18) 0.2104(2) 0.0414(10) Uani 1 1 d . . . . .
O103 O 0.2138(4) 0.49612(18) 0.2793(2) 0.0427(11) Uani 1 1 d . . . . .
O104 O 0.3648(4) 0.4481(2) 0.2983(2) 0.0479(11) Uani 1 1 d . . . . .
C1 C 0.3862(7) 0.7627(3) 0.0419(4) 0.0553(17) Uani 1 1 d . . . . .
C2 C 0.4085(10) 0.7955(4) 0.0843(5) 0.077(3) Uani 1 1 d . . . . .
H2A H 0.470965 0.787822 0.098606 0.115 Uiso 1 1 calc R U . . .
H2B H 0.359618 0.792257 0.109053 0.115 Uiso 1 1 calc R U . . .
H2C H 0.409215 0.827317 0.072434 0.115 Uiso 1 1 calc R U . . .
C3 C 0.4617(7) 0.7656(4) 0.0031(5) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.458727 0.795956 -0.012569 0.107 Uiso 1 1 calc R U . . .
H3B H 0.450199 0.741576 -0.021339 0.107 Uiso 1 1 calc R U . . .
H3C H 0.524878 0.761238 0.018093 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2896(7) 0.7725(5) 0.0191(5) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.241215 0.772224 0.044268 0.116 Uiso 1 1 calc R U . . .
H4B H 0.274537 0.748745 -0.005223 0.116 Uiso 1 1 calc R U . . .
H4C H 0.290482 0.802771 0.003342 0.116 Uiso 1 1 calc R U . . .
C5 C 0.2786(7) 0.6144(3) 0.0622(4) 0.0620(19) Uani 1 1 d D U . . .
C6 C 0.3305(15) 0.6164(6) 0.0156(6) 0.080(4) Uani 0.625(13) 1 d D U P A 1
H6A H 0.312899 0.589724 -0.004476 0.119 Uiso 0.625(13) 1 calc R U P A 1
H6B H 0.399272 0.615922 0.022342 0.119 Uiso 0.625(13) 1 calc R U P A 1
H6C H 0.313580 0.644817 -0.001737 0.119 Uiso 0.625(13) 1 calc R U P A 1
C7 C 0.1828(10) 0.6392(6) 0.0531(7) 0.074(4) Uani 0.625(13) 1 d D U P A 1
H7A H 0.193429 0.672507 0.051649 0.111 Uiso 0.625(13) 1 calc R U P A 1
H7B H 0.139517 0.632083 0.079583 0.111 Uiso 0.625(13) 1 calc R U P A 1
H7C H 0.154639 0.628591 0.022198 0.111 Uiso 0.625(13) 1 calc R U P A 1
C8 C 0.2584(13) 0.5667(5) 0.0767(7) 0.079(4) Uani 0.625(13) 1 d D U P A 1
H8A H 0.318534 0.550308 0.082565 0.119 Uiso 0.625(13) 1 calc R U P A 1
H8B H 0.222151 0.551271 0.050644 0.119 Uiso 0.625(13) 1 calc R U P A 1
H8C H 0.221219 0.566785 0.106443 0.119 Uiso 0.625(13) 1 calc R U P A 1
C9 C 0.1907(7) 0.7218(4) 0.1625(4) 0.0582(18) Uani 1 1 d . . . . .
C10 C 0.0899(8) 0.7301(5) 0.1470(5) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.087690 0.754791 0.122613 0.125 Uiso 1 1 calc R U . . .
H10B H 0.052818 0.739289 0.175188 0.125 Uiso 1 1 calc R U . . .
H10C H 0.063054 0.701868 0.132879 0.125 Uiso 1 1 calc R U . . .
C11 C 0.1965(10) 0.6787(4) 0.1933(5) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.163124 0.653482 0.176572 0.115 Uiso 1 1 calc R U . . .
H11B H 0.166637 0.684521 0.224646 0.115 Uiso 1 1 calc R U . . .
H11C H 0.263391 0.670299 0.198721 0.115 Uiso 1 1 calc R U . . .
C12 C 0.2286(10) 0.7629(5) 0.1913(5) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.291967 0.755673 0.204675 0.131 Uiso 1 1 calc R U . . .
H12B H 0.185387 0.769787 0.217923 0.131 Uiso 1 1 calc R U . . .
H12C H 0.232726 0.789780 0.169843 0.131 Uiso 1 1 calc R U . . .
C13 C 0.2680(18) 0.6371(9) 0.0147(7) 0.065(4) Uani 0.375(13) 1 d D U P A 2
H13A H 0.330424 0.647515 0.003861 0.098 Uiso 0.375(13) 1 calc R U P A 2
H13B H 0.225323 0.663641 0.017601 0.098 Uiso 0.375(13) 1 calc R U P A 2
H13C H 0.241049 0.615219 -0.008916 0.098 Uiso 0.375(13) 1 calc R U P A 2
C14 C 0.1871(14) 0.6008(9) 0.0826(10) 0.071(4) Uani 0.375(13) 1 d D U P A 2
H14A H 0.144751 0.627659 0.083561 0.107 Uiso 0.375(13) 1 calc R U P A 2
H14B H 0.197468 0.589006 0.115636 0.107 Uiso 0.375(13) 1 calc R U P A 2
H14C H 0.157923 0.576778 0.062268 0.107 Uiso 0.375(13) 1 calc R U P A 2
C15 C 0.3375(18) 0.5708(7) 0.0550(9) 0.067(4) Uani 0.375(13) 1 d D U P A 2
H15A H 0.322732 0.548461 0.080499 0.100 Uiso 0.375(13) 1 calc R U P A 2
H15B H 0.405375 0.578471 0.056725 0.100 Uiso 0.375(13) 1 calc R U P A 2
H15C H 0.321997 0.557403 0.023104 0.100 Uiso 0.375(13) 1 calc R U P A 2
C16 C 0.7362(16) 0.4965(6) 0.3137(10) 0.062(3) Uani 0.295(13) 1 d D U P B 2
C17 C 0.6345(17) 0.4809(13) 0.3223(13) 0.066(4) Uani 0.295(13) 1 d D U P B 2
H17A H 0.594130 0.489586 0.294330 0.098 Uiso 0.295(13) 1 calc R U P B 2
H17B H 0.610700 0.495685 0.351665 0.098 Uiso 0.295(13) 1 calc R U P B 2
H17C H 0.633264 0.447355 0.326329 0.098 Uiso 0.295(13) 1 calc R U P B 2
C18 C 0.765(2) 0.4827(14) 0.2623(11) 0.067(4) Uani 0.295(13) 1 d D U P B 2
H18A H 0.810590 0.457021 0.264275 0.100 Uiso 0.295(13) 1 calc R U P B 2
H18B H 0.795092 0.508986 0.246315 0.100 Uiso 0.295(13) 1 calc R U P B 2
H18C H 0.708661 0.473082 0.243572 0.100 Uiso 0.295(13) 1 calc R U P B 2
C19 C 0.804(2) 0.4735(10) 0.3500(11) 0.065(4) Uani 0.295(13) 1 d D U P B 2
H19A H 0.772959 0.470126 0.381348 0.098 Uiso 0.295(13) 1 calc R U P B 2
H19B H 0.861553 0.492490 0.354206 0.098 Uiso 0.295(13) 1 calc R U P B 2
H19C H 0.822196 0.443001 0.337843 0.098 Uiso 0.295(13) 1 calc R U P B 2
C21 C 0.8540(7) 0.6038(4) 0.1435(4) 0.0600(19) Uani 1 1 d . . . . .
C22 C 0.8375(10) 0.5695(5) 0.1844(5) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.890904 0.570782 0.207782 0.119 Uiso 1 1 calc R U . . .
H22B H 0.832511 0.538298 0.170887 0.119 Uiso 1 1 calc R U . . .
H22C H 0.778299 0.577241 0.200891 0.119 Uiso 1 1 calc R U . . .
C23 C 0.8555(10) 0.6512(4) 0.1621(5) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.798923 0.656517 0.181647 0.124 Uiso 1 1 calc R U . . .
H23B H 0.855492 0.672807 0.134699 0.124 Uiso 1 1 calc R U . . .
H23C H 0.912881 0.655898 0.182213 0.124 Uiso 1 1 calc R U . . .
C24 C 0.9440(8) 0.5916(6) 0.1168(6) 0.098(4) Uani 1 1 d . . . . .
H24A H 0.999130 0.594693 0.138892 0.148 Uiso 1 1 calc R U . . .
H24B H 0.951332 0.612562 0.089126 0.148 Uiso 1 1 calc R U . . .
H24C H 0.939739 0.559825 0.104990 0.148 Uiso 1 1 calc R U . . .
C25 C 0.6543(6) 0.6350(3) 0.0175(3) 0.0475(15) Uani 1 1 d . . . . .
C26 C 0.6727(8) 0.6825(3) 0.0394(4) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.737026 0.683470 0.053717 0.086 Uiso 1 1 calc R U . . .
H26B H 0.625993 0.688644 0.064607 0.086 Uiso 1 1 calc R U . . .
H26C H 0.666828 0.705942 0.013848 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7399(8) 0.6168(4) -0.0085(4) 0.059(2) Uani 1 1 d . . . . .
H27A H 0.754959 0.637389 -0.035526 0.088 Uiso 1 1 calc R U . . .
H27B H 0.726124 0.585897 -0.021035 0.088 Uiso 1 1 calc R U . . .
H27C H 0.794384 0.615416 0.014246 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5704(8) 0.6379(4) -0.0180(4) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.514353 0.649280 -0.000973 0.107 Uiso 1 1 calc R U . . .
H28B H 0.556946 0.607290 -0.031390 0.107 Uiso 1 1 calc R U . . .
H28C H 0.585842 0.659137 -0.044390 0.107 Uiso 1 1 calc R U . . .
C29 C 0.6441(8) 0.5000(3) 0.0951(4) 0.0584(18) Uani 1 1 d . . . . .
C30 C 0.7361(8) 0.4991(4) 0.0682(4) 0.068(2) Uani 1 1 d . . . . .
H30A H 0.741279 0.469993 0.050424 0.102 Uiso 1 1 calc R U . . .
H30B H 0.789516 0.501924 0.091407 0.102 Uiso 1 1 calc R U . . .
H30C H 0.737438 0.524898 0.045212 0.102 Uiso 1 1 calc R U . . .
C31 C 0.5607(9) 0.4968(5) 0.0578(5) 0.079(3) Uani 1 1 d . . . . .
H31A H 0.562025 0.523605 0.036146 0.118 Uiso 1 1 calc R U . . .
H31B H 0.500201 0.496178 0.074947 0.118 Uiso 1 1 calc R U . . .
H31C H 0.567035 0.468549 0.038551 0.118 Uiso 1 1 calc R U . . .
C32 C 0.6396(12) 0.4618(4) 0.1314(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.642964 0.432128 0.114543 0.135 Uiso 1 1 calc R U . . .
H32B H 0.579601 0.463805 0.148897 0.135 Uiso 1 1 calc R U . . .
H32C H 0.693216 0.464530 0.154477 0.135 Uiso 1 1 calc R U . . .
C41 C 0.8201(7) 0.8116(3) 0.3136(4) 0.0583(18) Uani 1 1 d . . . . .
C42 C 0.8145(10) 0.8140(4) 0.3682(5) 0.078(3) Uani 1 1 d . . . . .
H42A H 0.822828 0.783035 0.381933 0.117 Uiso 1 1 calc R U . . .
H42B H 0.752210 0.826161 0.377293 0.117 Uiso 1 1 calc R U . . .
H42C H 0.864816 0.834294 0.380964 0.117 Uiso 1 1 calc R U . . .
C43 C 0.9126(7) 0.7901(4) 0.2974(5) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.966342 0.808674 0.309521 0.109 Uiso 1 1 calc R U . . .
H43B H 0.913504 0.789049 0.261835 0.109 Uiso 1 1 calc R U . . .
H43C H 0.917864 0.758775 0.310439 0.109 Uiso 1 1 calc R U . . .
C44 C 0.8091(8) 0.8603(3) 0.2914(5) 0.070(3) Uani 1 1 d . . . . .
H44A H 0.745547 0.872263 0.298307 0.105 Uiso 1 1 calc R U . . .
H44B H 0.817452 0.858637 0.256206 0.105 Uiso 1 1 calc R U . . .
H44C H 0.857439 0.880794 0.305774 0.105 Uiso 1 1 calc R U . . .
C45 C 0.7653(6) 0.7990(3) 0.1535(4) 0.0496(15) Uani 1 1 d . . . . .
C46 C 0.7577(9) 0.8518(3) 0.1507(4) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.807262 0.865722 0.171472 0.101 Uiso 1 1 calc R U . . .
H46B H 0.694894 0.861542 0.161763 0.101 Uiso 1 1 calc R U . . .
H46C H 0.766087 0.861822 0.117014 0.101 Uiso 1 1 calc R U . . .
C47 C 0.8561(9) 0.7832(4) 0.1305(5) 0.080(3) Uani 1 1 d . . . . .
H47A H 0.864646 0.799640 0.099789 0.119 Uiso 1 1 calc R U . . .
H47B H 0.852638 0.750022 0.124324 0.119 Uiso 1 1 calc R U . . .
H47C H 0.910011 0.789794 0.152545 0.119 Uiso 1 1 calc R U . . .
C48 C 0.6809(9) 0.7766(4) 0.1282(4) 0.073(3) Uani 1 1 d . . . . .
H48A H 0.621907 0.788068 0.142352 0.110 Uiso 1 1 calc R U . . .
H48B H 0.684631 0.743113 0.132413 0.110 Uiso 1 1 calc R U . . .
H48C H 0.681459 0.784098 0.093499 0.110 Uiso 1 1 calc R U . . .
C49 C 0.5300(6) 0.8408(3) 0.2541(4) 0.0464(16) Uani 1 1 d . . . . .
C50 C 0.5262(9) 0.8925(3) 0.2496(7) 0.091(4) Uani 1 1 d . . . . .
H50A H 0.541030 0.901548 0.216309 0.137 Uiso 1 1 calc R U . . .
H50B H 0.572795 0.906354 0.272229 0.137 Uiso 1 1 calc R U . . .
H50C H 0.462189 0.903380 0.257525 0.137 Uiso 1 1 calc R U . . .
C51 C 0.4541(8) 0.8189(5) 0.2260(6) 0.084(3) Uani 1 1 d . . . . .
H51A H 0.393486 0.834144 0.232772 0.126 Uiso 1 1 calc R U . . .
H51B H 0.449972 0.786271 0.235098 0.126 Uiso 1 1 calc R U . . .
H51C H 0.467451 0.821388 0.191311 0.126 Uiso 1 1 calc R U . . .
C52 C 0.5221(9) 0.8262(5) 0.3077(5) 0.079(3) Uani 1 1 d . . . . .
H52A H 0.532814 0.792962 0.310548 0.118 Uiso 1 1 calc R U . . .
H52B H 0.458409 0.833771 0.319290 0.118 Uiso 1 1 calc R U . . .
H52C H 0.570035 0.842712 0.327319 0.118 Uiso 1 1 calc R U . . .
C61 C 0.6725(8) 0.5658(5) 0.4569(4) 0.074(2) Uani 1 1 d . . . . .
C62 C 0.5861(8) 0.5349(5) 0.4623(5) 0.082(3) Uani 1 1 d . . . . .
H62A H 0.605052 0.502646 0.457791 0.122 Uiso 1 1 calc R U . . .
H62B H 0.537642 0.543135 0.437762 0.122 Uiso 1 1 calc R U . . .
H62C H 0.560034 0.538793 0.494812 0.122 Uiso 1 1 calc R U . . .
C63 C 0.7486(11) 0.5529(7) 0.4944(5) 0.107(4) Uani 1 1 d . U . . .
H63A H 0.722215 0.555045 0.527025 0.161 Uiso 1 1 calc R U . . .
H63B H 0.802695 0.574102 0.491833 0.161 Uiso 1 1 calc R U . . .
H63C H 0.770150 0.521323 0.488490 0.161 Uiso 1 1 calc R U . . .
C64 C 0.6435(10) 0.6159(5) 0.4614(5) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.594491 0.623076 0.436731 0.125 Uiso 1 1 calc R U . . .
H64B H 0.699134 0.635643 0.456558 0.125 Uiso 1 1 calc R U . . .
H64C H 0.618085 0.621377 0.493821 0.125 Uiso 1 1 calc R U . . .
C65 C 0.8600(6) 0.6365(3) 0.3546(3) 0.0474(15) Uani 1 1 d . . . . .
C66 C 0.9154(7) 0.5974(4) 0.3799(5) 0.073(3) Uani 1 1 d . . . . .
H66A H 0.982262 0.606381 0.384136 0.109 Uiso 1 1 calc R U . . .
H66B H 0.911207 0.569445 0.360005 0.109 Uiso 1 1 calc R U . . .
H66C H 0.887933 0.591385 0.411808 0.109 Uiso 1 1 calc R U . . .
C67 C 0.8744(8) 0.6804(4) 0.3830(5) 0.072(3) Uani 1 1 d . . . . .
H67A H 0.831506 0.704273 0.370075 0.108 Uiso 1 1 calc R U . . .
H67B H 0.940527 0.690692 0.380161 0.108 Uiso 1 1 calc R U . . .
H67C H 0.860459 0.674911 0.417308 0.108 Uiso 1 1 calc R U . . .
C68 C 0.8903(8) 0.6416(5) 0.3033(4) 0.071(3) Uani 1 1 d . . . . .
H68A H 0.959935 0.643597 0.302392 0.106 Uiso 1 1 calc R U . . .
H68B H 0.862399 0.669752 0.289462 0.106 Uiso 1 1 calc R U . . .
H68C H 0.868604 0.614895 0.284387 0.106 Uiso 1 1 calc R U . . .
C69 C 0.7081(8) 0.5007(4) 0.3032(5) 0.062(2) Uani 0.705(13) 1 d D U P B 1
C70 C 0.7952(10) 0.4750(5) 0.2843(6) 0.063(3) Uani 0.705(13) 1 d D U P B 1
H70A H 0.775886 0.444404 0.272742 0.095 Uiso 0.705(13) 1 calc R U P B 1
H70B H 0.842678 0.471697 0.310681 0.095 Uiso 0.705(13) 1 calc R U P B 1
H70C H 0.822884 0.492415 0.257552 0.095 Uiso 0.705(13) 1 calc R U P B 1
C71 C 0.6338(9) 0.5057(5) 0.2624(6) 0.074(3) Uani 0.705(13) 1 d D U P B 1
H71A H 0.659984 0.524326 0.236127 0.111 Uiso 0.705(13) 1 calc R U P B 1
H71B H 0.576873 0.520764 0.274968 0.111 Uiso 0.705(13) 1 calc R U P B 1
H71C H 0.616718 0.475091 0.249854 0.111 Uiso 0.705(13) 1 calc R U P B 1
C72 C 0.6660(12) 0.4737(5) 0.3451(6) 0.077(3) Uani 0.705(13) 1 d D U P B 1
H72A H 0.637402 0.445101 0.332638 0.115 Uiso 0.705(13) 1 calc R U P B 1
H72B H 0.616994 0.492279 0.360717 0.115 Uiso 0.705(13) 1 calc R U P B 1
H72C H 0.716407 0.466201 0.368901 0.115 Uiso 0.705(13) 1 calc R U P B 1
C81 C 0.2245(6) 0.7371(3) 0.3639(3) 0.0454(15) Uani 1 1 d . . . . .
C82 C 0.2919(8) 0.7635(4) 0.3316(5) 0.073(3) Uani 1 1 d . . . . .
H82A H 0.331650 0.741713 0.313845 0.109 Uiso 1 1 calc R U . . .
H82B H 0.332598 0.783585 0.351705 0.109 Uiso 1 1 calc R U . . .
H82C H 0.254965 0.782270 0.308424 0.109 Uiso 1 1 calc R U . . .
C83 C 0.1711(7) 0.7003(4) 0.3347(4) 0.061(2) Uani 1 1 d . . . . .
H83A H 0.132633 0.715113 0.309005 0.092 Uiso 1 1 calc R U . . .
H83B H 0.129325 0.683017 0.356241 0.092 Uiso 1 1 calc R U . . .
H83C H 0.216855 0.679244 0.320025 0.092 Uiso 1 1 calc R U . . .
C84 C 0.1560(8) 0.7701(4) 0.3871(4) 0.069(2) Uani 1 1 d . . . . .
H84A H 0.191573 0.792263 0.407250 0.103 Uiso 1 1 calc R U . . .
H84B H 0.111739 0.752910 0.407390 0.103 Uiso 1 1 calc R U . . .
H84C H 0.120094 0.786663 0.361670 0.103 Uiso 1 1 calc R U . . .
C85 C 0.2983(8) 0.6287(4) 0.4749(4) 0.065(2) Uani 1 1 d . . . . .
C86 C 0.2560(12) 0.5976(5) 0.4357(5) 0.097(4) Uani 1 1 d . . . . .
H86A H 0.204853 0.579002 0.449465 0.145 Uiso 1 1 calc R U . . .
H86B H 0.305643 0.577235 0.423322 0.145 Uiso 1 1 calc R U . . .
H86C H 0.230165 0.616513 0.409068 0.145 Uiso 1 1 calc R U . . .
C87 C 0.2215(9) 0.6595(5) 0.4962(5) 0.077(3) Uani 1 1 d . . . . .
H87A H 0.195762 0.679950 0.470856 0.115 Uiso 1 1 calc R U . . .
H87B H 0.249346 0.678115 0.522649 0.115 Uiso 1 1 calc R U . . .
H87C H 0.170211 0.640370 0.508965 0.115 Uiso 1 1 calc R U . . .
C88 C 0.3470(11) 0.6022(5) 0.5156(5) 0.090(3) Uani 1 1 d . . . . .
H88A H 0.301846 0.580285 0.529582 0.135 Uiso 1 1 calc R U . . .
H88B H 0.368997 0.623693 0.540846 0.135 Uiso 1 1 calc R U . . .
H88C H 0.401553 0.585299 0.502844 0.135 Uiso 1 1 calc R U . . .
C89 C 0.4895(8) 0.7532(4) 0.4552(4) 0.067(2) Uani 1 1 d . . . . .
C90 C 0.5714(10) 0.7828(5) 0.4390(5) 0.092(3) Uani 1 1 d . . . . .
H90A H 0.620141 0.763191 0.424468 0.138 Uiso 1 1 calc R U . . .
H90B H 0.598906 0.799143 0.467023 0.138 Uiso 1 1 calc R U . . .
H90C H 0.548315 0.805160 0.414824 0.138 Uiso 1 1 calc R U . . .
C91 C 0.4031(11) 0.7811(6) 0.4706(6) 0.112(4) Uani 1 1 d . U . . .
H91A H 0.420764 0.800767 0.498291 0.168 Uiso 1 1 calc R U . . .
H91B H 0.351968 0.760136 0.479920 0.168 Uiso 1 1 calc R U . . .
H91C H 0.381147 0.800441 0.443391 0.168 Uiso 1 1 calc R U . . .
C92 C 0.5276(10) 0.7253(6) 0.4994(5) 0.091(3) Uani 1 1 d . . . . .
H92A H 0.586291 0.709335 0.490563 0.137 Uiso 1 1 calc R U . . .
H92B H 0.479721 0.702608 0.508923 0.137 Uiso 1 1 calc R U . . .
H92C H 0.540836 0.746244 0.526603 0.137 Uiso 1 1 calc R U . . .
C101 C 0.3211(7) 0.4356(3) 0.1851(4) 0.0517(17) Uani 1 1 d . . . . .
C102 C 0.3113(9) 0.4475(4) 0.1326(4) 0.076(3) Uani 1 1 d . . . . .
H10D H 0.255552 0.467301 0.127529 0.115 Uiso 1 1 calc R U . . .
H10E H 0.303385 0.419148 0.113538 0.115 Uiso 1 1 calc R U . . .
H10F H 0.368588 0.463739 0.122174 0.115 Uiso 1 1 calc R U . . .
C103 C 0.4017(8) 0.4022(3) 0.1938(5) 0.071(2) Uani 1 1 d . . . . .
H10G H 0.460083 0.414471 0.179759 0.107 Uiso 1 1 calc R U . . .
H10H H 0.385992 0.372566 0.178468 0.107 Uiso 1 1 calc R U . . .
H10I H 0.411469 0.397668 0.228833 0.107 Uiso 1 1 calc R U . . .
C104 C 0.2278(7) 0.4151(4) 0.2039(4) 0.062(2) Uani 1 1 d . . . . .
H10J H 0.236877 0.405671 0.237883 0.094 Uiso 1 1 calc R U . . .
H10K H 0.209755 0.388316 0.184189 0.094 Uiso 1 1 calc R U . . .
H10L H 0.177322 0.438409 0.201731 0.094 Uiso 1 1 calc R U . . .
C105 C 0.1459(6) 0.5327(3) 0.2724(4) 0.0566(18) Uani 1 1 d D U . . .
C106 C 0.1576(8) 0.5539(4) 0.2225(5) 0.089(3) Uani 1 1 d D U . . .
H10M H 0.222268 0.566205 0.219796 0.134 Uiso 1 1 calc R U . . .
H10N H 0.111405 0.578976 0.218055 0.134 Uiso 1 1 calc R U . . .
H10O H 0.146589 0.530375 0.197559 0.134 Uiso 1 1 calc R U . . .
C107 C 0.1595(8) 0.5683(4) 0.3122(5) 0.095(4) Uani 1 1 d D U . . .
H10P H 0.158277 0.553006 0.343998 0.142 Uiso 1 1 calc R U . . .
H10Q H 0.108180 0.591076 0.310103 0.142 Uiso 1 1 calc R U . . .
H10R H 0.221000 0.583713 0.308397 0.142 Uiso 1 1 calc R U . . .
C108 C 0.0487(6) 0.5107(4) 0.2764(5) 0.071(3) Uani 1 1 d D U . . .
H10S H 0.039732 0.488102 0.250289 0.107 Uiso 1 1 calc R U . . .
H10T H -0.000531 0.534573 0.273557 0.107 Uiso 1 1 calc R U . . .
H10U H 0.043921 0.495316 0.307947 0.107 Uiso 1 1 calc R U . . .
C109 C 0.3514(9) 0.4347(4) 0.3474(4) 0.068(2) Uani 1 1 d . . . . .
C110 C 0.3666(13) 0.4759(5) 0.3800(5) 0.103(4) Uani 1 1 d . U . . .
H11D H 0.420759 0.493885 0.368533 0.154 Uiso 1 1 calc R U . . .
H11E H 0.379715 0.465408 0.413338 0.154 Uiso 1 1 calc R U . . .
H11F H 0.309232 0.495112 0.379397 0.154 Uiso 1 1 calc R U . . .
C111 C 0.4262(10) 0.3984(5) 0.3582(6) 0.099(4) Uani 1 1 d . . . . .
H11G H 0.420958 0.373651 0.334104 0.148 Uiso 1 1 calc R U . . .
H11H H 0.416523 0.385712 0.390768 0.148 Uiso 1 1 calc R U . . .
H11I H 0.489650 0.412368 0.356812 0.148 Uiso 1 1 calc R U . . .
C112 C 0.2561(9) 0.4126(4) 0.3532(5) 0.077(3) Uani 1 1 d . . . . .
H11J H 0.206069 0.434228 0.342952 0.116 Uiso 1 1 calc R U . . .
H11K H 0.247561 0.404261 0.387334 0.116 Uiso 1 1 calc R U . . .
H11L H 0.252303 0.384782 0.333022 0.116 Uiso 1 1 calc R U . . .
C20 C 0.9761(17) 0.4287(7) 0.4150(10) 0.175(9) Uani 1 1 d D . . . .
H20A H 0.960684 0.408365 0.442170 0.262 Uiso 1 1 calc R U . . .
H20B H 1.022580 0.413603 0.394228 0.262 Uiso 1 1 calc R U . . .
H20C H 0.918063 0.435440 0.396009 0.262 Uiso 1 1 calc R U . . .
C33 C 1.0180(19) 0.4735(8) 0.4347(9) 0.178(10) Uani 1 1 d D . . . .
H33A H 1.088315 0.472805 0.433196 0.214 Uiso 1 1 calc R U . . .
H33B H 0.994233 0.499998 0.415353 0.214 Uiso 1 1 calc R U . . .
C34 C 0.9868(16) 0.4775(8) 0.4865(9) 0.174(10) Uani 1 1 d D . . . .
H34A H 1.014666 0.451377 0.505047 0.208 Uiso 1 1 calc R U . . .
H34B H 0.916751 0.473964 0.486968 0.208 Uiso 1 1 calc R U . . .
C121 C -0.0112(11) 0.4800(6) 0.0120(6) 0.104(4) Uani 1 1 d D . . . .
H12D H -0.010285 0.454733 -0.012128 0.125 Uiso 1 1 calc R U . . .
H12E H -0.077818 0.483012 0.022789 0.125 Uiso 1 1 calc R U . . .
C122 C 0.0475(13) 0.4647(6) 0.0552(7) 0.118(5) Uani 1 1 d D . . . .
H12F H 0.113565 0.459184 0.044628 0.142 Uiso 1 1 calc R U . . .
H12G H 0.049483 0.489973 0.079343 0.142 Uiso 1 1 calc R U . . .
C123 C 0.0122(16) 0.4222(7) 0.0794(9) 0.154(8) Uani 1 1 d D . . . .
H12H H 0.010760 0.396751 0.055953 0.231 Uiso 1 1 calc R U . . .
H12I H -0.052116 0.427635 0.091315 0.231 Uiso 1 1 calc R U . . .
H12J H 0.054805 0.414290 0.106715 0.231 Uiso 1 1 calc R 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0463
2 0 -1 0.1832
0 -2 -1 0.1722
0 2 1 0.2327
1 0 0 0.1870
-2 -1 0 0.2456
-1 0 0 0.2637
1 -1 0 0.1771
5 -12 -9 0.1516
6 4 13 0.1247
0 12 14 0.1603
5 -8 13 0.1062
1 -2 -18 0.0527
6 4 -14 0.1339
0 15 -11 0.2224
-6 -2 14 0.1540
0 -3 -18 0.0579
-2 0 -17 0.0847
0 0 18 0.0060
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
Rb1 U1 Rb2 111.764(18) . . ?
O1 U1 Rb1 52.44(15) . . ?
O1 U1 Rb2 62.07(15) . . ?
O1 U1 O2 99.4(2) . . ?
O1 U1 O21 97.5(2) . . ?
O1 U1 O41 103.2(2) . . ?
O2 U1 Rb1 79.54(17) . . ?
O2 U1 Rb2 130.85(17) . . ?
O2 U1 O21 102.4(2) . . ?
O2 U1 O41 121.1(2) . . ?
O21 U1 Rb1 55.67(15) . . ?
O21 U1 Rb2 123.88(15) . . ?
O21 U1 O41 127.0(2) . . ?
O41 U1 Rb1 152.55(14) . . ?
O41 U1 Rb2 41.54(14) . . ?
Rb2 U2 Rb1 115.144(17) . . ?
O1 U2 Rb1 47.83(15) . . ?
O1 U2 Rb2 70.23(16) . . ?
O1 U2 O61 99.9(2) . . ?
O1 U2 O81 103.2(2) . . ?
O1 U2 O101 96.8(2) . . ?
O61 U2 Rb1 112.92(15) . . ?
O61 U2 Rb2 55.11(15) . . ?
O61 U2 O81 96.1(2) . . ?
O61 U2 O101 118.1(2) . . ?
O81 U2 Rb1 140.63(15) . . ?
O81 U2 Rb2 60.45(15) . . ?
O81 U2 O101 136.6(2) . . ?
O101 U2 Rb1 49.53(15) . . ?
O101 U2 Rb2 162.11(14) . . ?
U1 Rb1 U2 65.343(13) . . ?
Si2 Rb1 U1 61.28(3) . . ?
Si2 Rb1 U2 112.79(4) . . ?
Si2 Rb1 Si6 149.95(6) . . ?
Si6 Rb1 U1 124.17(4) . . ?
Si6 Rb1 U2 59.28(3) . . ?
O1 Rb1 U1 34.25(10) . . ?
O1 Rb1 U2 31.17(10) . . ?
O1 Rb1 Si2 89.09(10) . . ?
O1 Rb1 Si6 90.01(10) . . ?
O1 Rb1 O4 91.67(15) . . ?
O1 Rb1 O21 64.81(14) . . ?
O1 Rb1 O24 107.37(15) . . ?
O1 Rb1 O101 65.21(13) . . ?
O1 Rb1 O102 115.43(14) . . ?
O4 Rb1 U1 71.11(11) . . ?
O4 Rb1 U2 112.44(11) . . ?
O4 Rb1 Si2 85.66(12) . . ?
O4 Rb1 Si6 124.38(12) . . ?
O21 Rb1 U1 36.25(10) . . ?
O21 Rb1 U2 91.85(10) . . ?
O21 Rb1 Si2 25.22(10) . . ?
O21 Rb1 Si6 146.42(11) . . ?
O21 Rb1 O4 80.41(15) . . ?
O24 Rb1 U1 85.40(11) . . ?
O24 Rb1 U2 121.19(12) . . ?
O24 Rb1 Si2 25.94(11) . . ?
O24 Rb1 Si6 129.02(12) . . ?
O24 Rb1 O4 103.13(17) . . ?
O24 Rb1 O21 49.39(15) . . ?
O24 Rb1 O101 131.80(17) . . ?
O24 Rb1 O102 115.55(15) . . ?
O101 Rb1 U1 99.46(9) . . ?
O101 Rb1 U2 34.35(9) . . ?
O101 Rb1 Si2 139.26(11) . . ?
O101 Rb1 Si6 24.93(10) . . ?
O101 Rb1 O4 123.96(16) . . ?
O101 Rb1 O21 124.22(14) . . ?
O102 Rb1 U1 149.60(11) . . ?
O102 Rb1 U2 84.54(11) . . ?
O102 Rb1 Si2 141.46(11) . . ?
O102 Rb1 Si6 25.43(11) . . ?
O102 Rb1 O4 120.53(16) . . ?
O102 Rb1 O21 158.52(16) . . ?
O102 Rb1 O101 50.25(14) . . ?
U2 Rb2 U1 62.983(12) . . ?
U2 Rb2 Si5 58.32(3) . . ?
Si3 Rb2 U1 56.10(3) . . ?
Si3 Rb2 U2 118.59(4) . . ?
Si3 Rb2 Si4 126.43(5) . . ?
Si3 Rb2 Si5 129.79(5) . . ?
Si4 Rb2 U1 91.77(4) . . ?
Si4 Rb2 U2 59.47(3) . . ?
Si4 Rb2 Si5 96.38(5) . . ?
Si5 Rb2 U1 103.81(4) . . ?
O41 Rb2 U1 31.46(10) . . ?
O41 Rb2 U2 94.09(10) . . ?
O41 Rb2 Si3 24.65(10) . . ?
O41 Rb2 Si4 113.35(11) . . ?
O41 Rb2 Si5 120.94(11) . . ?
O41 Rb2 O42 50.34(14) . . ?
O41 Rb2 O61 111.81(14) . . ?
O41 Rb2 O63 107.80(16) . . ?
O41 Rb2 O81 107.02(14) . . ?
O41 Rb2 O84 127.24(16) . . ?
O42 Rb2 U1 81.25(11) . . ?
O42 Rb2 U2 144.23(11) . . ?
O42 Rb2 Si3 26.34(11) . . ?
O42 Rb2 Si4 125.37(12) . . ?
O42 Rb2 Si5 138.02(12) . . ?
O42 Rb2 O61 145.07(15) . . ?
O42 Rb2 O81 145.86(15) . . ?
O61 Rb2 U1 82.57(10) . . ?
O61 Rb2 U2 35.09(10) . . ?
O61 Rb2 Si3 133.46(11) . . ?
O61 Rb2 Si4 25.09(10) . . ?
O61 Rb2 Si5 76.07(11) . . ?
O61 Rb2 O81 60.93(14) . . ?
O63 Rb2 U1 98.29(12) . . ?
O63 Rb2 U2 83.74(11) . . ?
O63 Rb2 Si3 110.81(12) . . ?
O63 Rb2 Si4 25.22(11) . . ?
O63 Rb2 Si5 117.87(12) . . ?
O63 Rb2 O42 102.10(16) . . ?
O63 Rb2 O61 50.24(15) . . ?
O63 Rb2 O81 110.05(15) . . ?
O63 Rb2 O84 123.77(17) . . ?
O81 Rb2 U1 83.02(10) . . ?
O81 Rb2 U2 35.40(9) . . ?
O81 Rb2 Si3 124.99(11) . . ?
O81 Rb2 Si4 85.12(10) . . ?
O81 Rb2 Si5 24.04(9) . . ?
O84 Rb2 U1 121.73(11) . . ?
O84 Rb2 U2 82.00(11) . . ?
O84 Rb2 Si3 123.75(12) . . ?
O84 Rb2 Si4 109.38(12) . . ?
O84 Rb2 Si5 23.83(11) . . ?
O84 Rb2 O42 120.27(16) . . ?
O84 Rb2 O61 94.55(16) . . ?
O84 Rb2 O81 47.77(14) . . ?
O2 Si1 O3 113.7(3) . . ?
O2 Si1 O4 106.4(3) . . ?
O2 Si1 O5 113.5(4) . . ?
O3 Si1 O4 105.5(4) . . ?
O5 Si1 O3 106.4(3) . . ?
O5 Si1 O4 111.1(4) . . ?
O21 Si2 Rb1 57.5(2) . . ?
O21 Si2 O22 114.2(3) . . ?
O21 Si2 O23 114.8(3) . . ?
O21 Si2 O24 105.7(3) . . ?
O22 Si2 Rb1 152.0(3) . . ?
O22 Si2 O23 105.2(3) . . ?
O22 Si2 O24 113.5(3) . . ?
O23 Si2 Rb1 102.1(2) . . ?
O24 Si2 Rb1 53.4(2) . . ?
O24 Si2 O23 103.1(3) . . ?
O41 Si3 Rb2 49.2(2) . . ?
O41 Si3 O42 105.7(3) . . ?
O41 Si3 O43 115.1(3) . . ?
O41 Si3 O44 113.5(3) . . ?
O42 Si3 Rb2 58.3(2) . . ?
O43 Si3 Rb2 138.5(2) . . ?
O43 Si3 O42 107.0(3) . . ?
O43 Si3 O44 104.3(3) . . ?
O44 Si3 Rb2 117.2(2) . . ?
O44 Si3 O42 111.2(3) . . ?
O61 Si4 Rb2 56.9(2) . . ?
O61 Si4 O62 112.3(3) . . ?
O61 Si4 O63 106.2(3) . . ?
O61 Si4 O64 115.5(3) . . ?
O62 Si4 Rb2 123.2(3) . . ?
O62 Si4 O63 110.3(4) . . ?
O63 Si4 Rb2 49.51(19) . . ?
O64 Si4 Rb2 129.9(2) . . ?
O64 Si4 O62 105.9(4) . . ?
O64 Si4 O63 106.5(3) . . ?
O81 Si5 Rb2 59.4(2) . . ?
O81 Si5 O82 113.0(3) . . ?
O81 Si5 O83 115.3(3) . . ?
O81 Si5 O84 106.2(3) . . ?
O82 Si5 Rb2 133.8(2) . . ?
O82 Si5 O84 111.7(3) . . ?
O83 Si5 Rb2 119.4(2) . . ?
O83 Si5 O82 105.1(3) . . ?
O83 Si5 O84 105.3(4) . . ?
O84 Si5 Rb2 47.2(2) . . ?
O101 Si6 Rb1 53.6(2) . . ?
O101 Si6 O102 106.2(3) . . ?
O101 Si6 O103 113.0(3) . . ?
O101 Si6 O104 115.9(3) . . ?
O102 Si6 Rb1 52.92(19) . . ?
O102 Si6 O103 111.8(3) . . ?
O102 Si6 O104 105.0(3) . . ?
O103 Si6 Rb1 124.4(2) . . ?
O103 Si6 O104 104.8(3) . . ?
O104 Si6 Rb1 130.2(2) . . ?
U1 O1 Rb1 93.31(18) . . ?
U2 O1 U1 164.7(3) . . ?
U2 O1 Rb1 101.00(19) . . ?
Si1 O2 U1 155.7(4) . . ?
C1 O3 Si1 130.0(6) . . ?
Si1 O4 Rb1 119.3(3) . . ?
C5 O4 Rb1 111.1(5) . . ?
C5 O4 Si1 129.5(6) . . ?
C9 O5 Si1 133.4(6) . . ?
U1 O21 Rb1 88.09(17) . . ?
Si2 O21 U1 169.8(4) . . ?
Si2 O21 Rb1 97.3(3) . . ?
C21 O22 Si2 133.0(6) . . ?
C25 O23 Si2 131.1(5) . . ?
Si2 O24 Rb1 100.6(3) . . ?
C29 O24 Rb1 122.0(5) . . ?
C29 O24 Si2 130.1(6) . . ?
U1 O41 Rb2 107.00(18) . . ?
Si3 O41 U1 146.8(3) . . ?
Si3 O41 Rb2 106.2(3) . . ?
Si3 O42 Rb2 95.4(2) . . ?
C41 O42 Rb2 137.1(5) . . ?
C41 O42 Si3 127.6(6) . . ?
C45 O43 Si3 131.9(5) . . ?
C49 O44 Si3 133.1(5) . . ?
U2 O61 Rb2 89.80(17) . . ?
Si4 O61 U2 161.3(4) . . ?
Si4 O61 Rb2 98.0(2) . . ?
C61 O62 Si4 131.4(7) . . ?
Si4 O63 Rb2 105.3(3) . . ?
C65 O63 Rb2 122.7(5) . . ?
C65 O63 Si4 131.9(5) . . ?
C16 O64 Si4 131.5(11) . . ?
C69 O64 Si4 128.8(6) . . ?
U2 O81 Rb2 84.15(16) . . ?
Si5 O81 U2 158.4(4) . . ?
Si5 O81 Rb2 96.6(2) . . ?
C81 O82 Si5 132.8(5) . . ?
C85 O83 Si5 132.7(7) . . ?
Si5 O84 Rb2 109.0(3) . . ?
C89 O84 Rb2 120.1(6) . . ?
C89 O84 Si5 129.7(6) . . ?
U2 O101 Rb1 96.12(17) . . ?
Si6 O101 U2 162.4(4) . . ?
Si6 O101 Rb1 101.5(3) . . ?
Si6 O102 Rb1 101.7(2) . . ?
C101 O102 Rb1 128.2(5) . . ?
C101 O102 Si6 129.9(5) . . ?
C105 O103 Si6 131.9(5) . . ?
C109 O104 Si6 132.0(7) . . ?
O3 C1 C2 111.3(8) . . ?
O3 C1 C3 106.7(9) . . ?
O3 C1 C4 106.3(8) . . ?
C3 C1 C2 111.4(9) . . ?
C4 C1 C2 111.7(10) . . ?
C4 C1 C3 109.2(9) . . ?
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 . . ?
O4 C5 C6 108.0(10) . . ?
O4 C5 C7 111.5(9) . . ?
O4 C5 C8 111.2(10) . . ?
O4 C5 C13 117.1(13) . . ?
O4 C5 C14 109.8(13) . . ?
O4 C5 C15 100.7(12) . . ?
C6 C5 C7 106.4(10) . . ?
C8 C5 C6 111.7(10) . . ?
C8 C5 C7 108.1(9) . . ?
C13 C5 C15 107.6(11) . . ?
C14 C5 C13 112.7(12) . . ?
C14 C5 C15 107.9(11) . . ?
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 . . ?
O5 C9 C10 108.0(9) . . ?
O5 C9 C11 111.4(9) . . ?
O5 C9 C12 107.9(9) . . ?
C10 C9 C11 109.7(10) . . ?
C10 C9 C12 110.0(11) . . ?
C11 C9 C12 109.9(11) . . ?
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 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O64 C16 C17 110(2) . . ?
O64 C16 C18 109(2) . . ?
O64 C16 C19 110.0(19) . . ?
C17 C16 C18 109.4(14) . . ?
C17 C16 C19 110.3(14) . . ?
C19 C16 C18 108.3(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O22 C21 C22 109.8(8) . . ?
O22 C21 C23 109.2(9) . . ?
O22 C21 C24 104.0(9) . . ?
C23 C21 C22 110.9(11) . . ?
C23 C21 C24 112.4(11) . . ?
C24 C21 C22 110.3(11) . . ?
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 110.8(7) . . ?
O23 C25 C27 110.4(8) . . ?
O23 C25 C28 105.1(7) . . ?
C27 C25 C26 111.9(8) . . ?
C27 C25 C28 109.4(9) . . ?
C28 C25 C26 109.1(9) . . ?
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 113.2(8) . . ?
O24 C29 C31 105.8(9) . . ?
O24 C29 C32 106.6(9) . . ?
C30 C29 C31 108.6(10) . . ?
C32 C29 C30 111.4(11) . . ?
C32 C29 C31 111.0(10) . . ?
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 105.8(9) . . ?
O42 C41 C43 108.4(8) . . ?
O42 C41 C44 110.6(7) . . ?
C42 C41 C43 111.9(10) . . ?
C42 C41 C44 110.2(9) . . ?
C43 C41 C44 109.9(10) . . ?
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 109.1(8) . . ?
O43 C45 C47 107.6(8) . . ?
O43 C45 C48 109.7(7) . . ?
C47 C45 C46 109.9(8) . . ?
C47 C45 C48 109.9(10) . . ?
C48 C45 C46 110.7(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 106.3(7) . . ?
O44 C49 C51 110.4(8) . . ?
O44 C49 C52 109.3(8) . . ?
C50 C49 C52 110.3(11) . . ?
C51 C49 C50 111.6(11) . . ?
C51 C49 C52 108.9(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 107.5(11) . . ?
O62 C61 C63 105.8(10) . . ?
O62 C61 C64 111.9(10) . . ?
C62 C61 C63 109.9(12) . . ?
C64 C61 C62 110.1(10) . . ?
C64 C61 C63 111.6(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 111.6(8) . . ?
O63 C65 C67 105.6(7) . . ?
O63 C65 C68 108.1(8) . . ?
C67 C65 C66 109.2(10) . . ?
C68 C65 C66 110.7(9) . . ?
C68 C65 C67 111.6(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 105.8(9) . . ?
O64 C69 C71 110.4(10) . . ?
O64 C69 C72 112.1(11) . . ?
C71 C69 C70 109.7(10) . . ?
C72 C69 C70 109.2(9) . . ?
C72 C69 C71 109.6(10) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 110.2(7) . . ?
O82 C81 C83 109.6(7) . . ?
O82 C81 C84 105.9(7) . . ?
C82 C81 C83 110.5(9) . . ?
C84 C81 C82 109.7(9) . . ?
C84 C81 C83 110.8(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 110.4(9) . . ?
O83 C85 C87 108.7(9) . . ?
O83 C85 C88 105.0(10) . . ?
C86 C85 C87 110.6(12) . . ?
C88 C85 C86 113.0(12) . . ?
C88 C85 C87 108.9(10) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 105.4(9) . . ?
O84 C89 C91 112.3(9) . . ?
O84 C89 C92 110.6(10) . . ?
C90 C89 C91 113.3(12) . . ?
C90 C89 C92 106.0(11) . . ?
C91 C89 C92 109.0(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 106.6(8) . . ?
O102 C101 C103 108.8(8) . . ?
O102 C101 C104 109.8(7) . . ?
C102 C101 C103 111.1(9) . . ?
C102 C101 C104 110.6(9) . . ?
C103 C101 C104 109.8(9) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 109.7(8) . . ?
O103 C105 C107 109.4(8) . . ?
O103 C105 C108 106.1(7) . . ?
C107 C105 C106 111.3(8) . . ?
C108 C105 C106 110.5(8) . . ?
C108 C105 C107 109.7(8) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 109.2(9) . . ?
O104 C109 C111 105.8(11) . . ?
O104 C109 C112 110.7(9) . . ?
C110 C109 C111 110.1(13) . . ?
C112 C109 C110 113.3(12) . . ?
C112 C109 C111 107.5(10) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C20 H20A 109.5 . . ?
C33 C20 H20B 109.5 . . ?
C33 C20 H20C 109.5 . . ?
C20 C33 H33A 110.4 . . ?
C20 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 C20 107(2) . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C33 C34 C34 117(3) . 3_766 ?
C33 C34 H34A 108.1 . . ?
C33 C34 H34B 108.1 . . ?
C34 C34 H34A 108.1 3_766 . ?
C34 C34 H34B 108.1 3_766 . ?
H34A C34 H34B 107.3 . . ?
C121 C121 H12D 107.3 3_565 . ?
C121 C121 H12E 107.3 3_565 . ?
C121 C121 C122 120.2(19) 3_565 . ?
H12D C121 H12E 106.9 . . ?
C122 C121 H12D 107.3 . . ?
C122 C121 H12E 107.3 . . ?
C121 C122 H12F 108.6 . . ?
C121 C122 H12G 108.6 . . ?
H12F C122 H12G 107.6 . . ?
C123 C122 C121 114.6(17) . . ?
C123 C122 H12F 108.6 . . ?
C123 C122 H12G 108.6 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12H C123 H12I 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
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 Rb1 3.7867(8) . ?
U1 Rb2 4.1800(8) . ?
U1 O1 2.135(5) . ?
U1 O2 2.188(5) . ?
U1 O21 2.240(5) . ?
U1 O41 2.281(5) . ?
U2 Rb1 3.9825(8) . ?
U2 Rb2 3.8352(8) . ?
U2 O1 2.100(5) . ?
U2 O61 2.205(5) . ?
U2 O81 2.234(5) . ?
U2 O101 2.260(5) . ?
Rb1 Si2 3.681(2) . ?
Rb1 Si6 3.711(2) . ?
Rb1 O1 3.007(6) . ?
Rb1 O4 3.376(6) . ?
Rb1 O21 3.129(6) . ?
Rb1 O24 3.007(6) . ?
Rb1 O101 3.047(6) . ?
Rb1 O102 3.023(5) . ?
Rb2 Si3 3.679(2) . ?
Rb2 Si4 3.718(2) . ?
Rb2 Si5 3.872(2) . ?
Rb2 O41 2.899(6) . ?
Rb2 O42 3.144(6) . ?
Rb2 O61 3.146(6) . ?
Rb2 O63 2.931(5) . ?
Rb2 O81 3.354(6) . ?
Rb2 O84 3.003(6) . ?
Si1 O2 1.591(6) . ?
Si1 O3 1.630(6) . ?
Si1 O4 1.649(7) . ?
Si1 O5 1.626(7) . ?
Si2 O21 1.581(6) . ?
Si2 O22 1.605(6) . ?
Si2 O23 1.645(6) . ?
Si2 O24 1.638(6) . ?
Si3 O41 1.598(5) . ?
Si3 O42 1.639(6) . ?
Si3 O43 1.629(6) . ?
Si3 O44 1.630(5) . ?
Si4 O61 1.592(6) . ?
Si4 O62 1.624(6) . ?
Si4 O63 1.642(6) . ?
Si4 O64 1.619(6) . ?
Si5 O81 1.588(6) . ?
Si5 O82 1.629(6) . ?
Si5 O83 1.613(7) . ?
Si5 O84 1.655(6) . ?
Si6 O101 1.596(5) . ?
Si6 O102 1.627(6) . ?
Si6 O103 1.629(5) . ?
Si6 O104 1.630(6) . ?
O3 C1 1.444(11) . ?
O4 C5 1.441(11) . ?
O5 C9 1.420(12) . ?
O22 C21 1.455(11) . ?
O23 C25 1.422(10) . ?
O24 C29 1.438(11) . ?
O42 C41 1.475(10) . ?
O43 C45 1.433(11) . ?
O44 C49 1.443(9) . ?
O62 C61 1.443(13) . ?
O63 C65 1.432(10) . ?
O64 C16 1.419(18) . ?
O64 C69 1.434(12) . ?
O82 C81 1.431(10) . ?
O83 C85 1.441(13) . ?
O84 C89 1.434(11) . ?
O102 C101 1.449(9) . ?
O103 C105 1.437(10) . ?
O104 C109 1.423(12) . ?
C1 C2 1.533(16) . ?
C1 C3 1.522(15) . ?
C1 C4 1.511(13) . ?
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 1.487(14) . ?
C5 C7 1.541(14) . ?
C5 C8 1.470(13) . ?
C5 C13 1.467(16) . ?
C5 C14 1.466(16) . ?
C5 C15 1.528(16) . ?
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 1.490(15) . ?
C9 C11 1.511(15) . ?
C9 C12 1.525(16) . ?
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 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(16) . ?
C16 C18 1.532(16) . ?
C16 C19 1.526(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.524(16) . ?
C21 C23 1.467(16) . ?
C21 C24 1.516(16) . ?
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 1.525(13) . ?
C25 C27 1.505(13) . ?
C25 C28 1.518(13) . ?
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 1.501(15) . ?
C29 C31 1.546(16) . ?
C29 C32 1.492(16) . ?
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 1.508(17) . ?
C41 C43 1.515(16) . ?
C41 C44 1.545(14) . ?
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 1.537(12) . ?
C45 C47 1.504(13) . ?
C45 C48 1.510(15) . ?
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 1.508(12) . ?
C49 C51 1.452(15) . ?
C49 C52 1.540(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.519(17) . ?
C61 C63 1.520(18) . ?
C61 C64 1.514(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.534(14) . ?
C65 C67 1.507(13) . ?
C65 C68 1.490(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.532(13) . ?
C69 C71 1.527(14) . ?
C69 C72 1.523(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.518(14) . ?
C81 C83 1.525(12) . ?
C81 C84 1.508(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.517(19) . ?
C85 C87 1.528(14) . ?
C85 C88 1.513(17) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.509(18) . ?
C89 C91 1.525(17) . ?
C89 C92 1.547(18) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.488(15) . ?
C101 C103 1.507(15) . ?
C101 C104 1.538(12) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.516(12) . ?
C105 C107 1.515(11) . ?
C105 C108 1.512(10) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.507(18) . ?
C109 C111 1.514(18) . ?
C109 C112 1.494(16) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C33 1.520(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.503(18) . ?
C34 C34 1.54(5) 3_766 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C121 C121 1.37(3) 3_565 ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C121 C122 1.502(16) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 C123 1.489(16) . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
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
Rb1 Si2 O21 U1 -122(2) . . . . ?
Rb1 Si2 O22 C21 -25.1(11) . . . . ?
Rb1 Si2 O23 C25 146.4(7) . . . . ?
Rb1 Si2 O24 C29 149.6(9) . . . . ?
Rb1 Si6 O101 U2 179.4(13) . . . . ?
Rb1 Si6 O102 C101 175.2(8) . . . . ?
Rb1 Si6 O103 C105 -23.7(8) . . . . ?
Rb1 Si6 O104 C109 142.2(7) . . . . ?
Rb1 O4 C5 C6 -103.5(9) . . . . ?
Rb1 O4 C5 C7 140.0(8) . . . . ?
Rb1 O4 C5 C8 19.3(10) . . . . ?
Rb1 O4 C5 C13 -148.3(12) . . . . ?
Rb1 O4 C5 C14 81.5(12) . . . . ?
Rb1 O4 C5 C15 -32.1(11) . . . . ?
Rb1 O24 C29 C30 174.5(7) . . . . ?
Rb1 O24 C29 C31 55.7(10) . . . . ?
Rb1 O24 C29 C32 -62.6(11) . . . . ?
Rb1 O102 C101 C102 -29.5(11) . . . . ?
Rb1 O102 C101 C103 90.3(9) . . . . ?
Rb1 O102 C101 C104 -149.4(7) . . . . ?
Rb2 Si3 O41 U1 -176.0(7) . . . . ?
Rb2 Si3 O42 C41 179.6(8) . . . . ?
Rb2 Si3 O43 C45 138.9(6) . . . . ?
Rb2 Si3 O44 C49 -12.8(8) . . . . ?
Rb2 Si4 O61 U2 113.8(12) . . . . ?
Rb2 Si4 O62 C61 25.1(10) . . . . ?
Rb2 Si4 O63 C65 -177.0(8) . . . . ?
Rb2 Si4 O64 C16 -148.7(14) . . . . ?
Rb2 Si4 O64 C69 -122.5(8) . . . . ?
Rb2 Si5 O81 U2 90.8(9) . . . . ?
Rb2 Si5 O82 C81 37.2(8) . . . . ?
Rb2 Si5 O83 C85 -147.2(7) . . . . ?
Rb2 Si5 O84 C89 -167.1(9) . . . . ?
Rb2 O42 C41 C42 -25.0(12) . . . . ?
Rb2 O42 C41 C43 95.1(10) . . . . ?
Rb2 O42 C41 C44 -144.3(7) . . . . ?
Rb2 O63 C65 C66 158.6(7) . . . . ?
Rb2 O63 C65 C67 40.1(10) . . . . ?
Rb2 O63 C65 C68 -79.5(8) . . . . ?
Rb2 O84 C89 C90 24.0(12) . . . . ?
Rb2 O84 C89 C91 147.8(10) . . . . ?
Rb2 O84 C89 C92 -90.2(10) . . . . ?
Si1 O3 C1 C2 34.8(11) . . . . ?
Si1 O3 C1 C3 156.6(7) . . . . ?
Si1 O3 C1 C4 -87.0(10) . . . . ?
Si1 O4 C5 C6 79.2(11) . . . . ?
Si1 O4 C5 C7 -37.3(11) . . . . ?
Si1 O4 C5 C8 -158.0(9) . . . . ?
Si1 O4 C5 C13 34.4(15) . . . . ?
Si1 O4 C5 C14 -95.8(13) . . . . ?
Si1 O4 C5 C15 150.6(11) . . . . ?
Si1 O5 C9 C10 -157.8(8) . . . . ?
Si1 O5 C9 C11 -37.3(13) . . . . ?
Si1 O5 C9 C12 83.4(12) . . . . ?
Si2 O22 C21 C22 44.6(13) . . . . ?
Si2 O22 C21 C23 -77.2(12) . . . . ?
Si2 O22 C21 C24 162.6(9) . . . . ?
Si2 O23 C25 C26 -42.8(11) . . . . ?
Si2 O23 C25 C27 81.7(9) . . . . ?
Si2 O23 C25 C28 -160.4(7) . . . . ?
Si2 O24 C29 C30 30.4(13) . . . . ?
Si2 O24 C29 C31 -88.4(10) . . . . ?
Si2 O24 C29 C32 153.3(9) . . . . ?
Si3 O42 C41 C42 155.5(7) . . . . ?
Si3 O42 C41 C43 -84.3(10) . . . . ?
Si3 O42 C41 C44 36.3(13) . . . . ?
Si3 O43 C45 C46 77.0(10) . . . . ?
Si3 O43 C45 C47 -163.8(7) . . . . ?
Si3 O43 C45 C48 -44.3(11) . . . . ?
Si3 O44 C49 C50 158.9(9) . . . . ?
Si3 O44 C49 C51 -79.9(12) . . . . ?
Si3 O44 C49 C52 39.8(12) . . . . ?
Si4 O62 C61 C62 94.0(12) . . . . ?
Si4 O62 C61 C63 -148.6(10) . . . . ?
Si4 O62 C61 C64 -27.0(15) . . . . ?
Si4 O63 C65 C66 -24.9(12) . . . . ?
Si4 O63 C65 C67 -143.4(8) . . . . ?
Si4 O63 C65 C68 97.0(10) . . . . ?
Si4 O64 C16 C17 43(2) . . . . ?
Si4 O64 C16 C18 162.7(13) . . . . ?
Si4 O64 C16 C19 -78.6(18) . . . . ?
Si4 O64 C69 C70 -156.0(8) . . . . ?
Si4 O64 C69 C71 85.4(11) . . . . ?
Si4 O64 C69 C72 -37.0(13) . . . . ?
Si5 O82 C81 C82 -42.8(11) . . . . ?
Si5 O82 C81 C83 79.1(10) . . . . ?
Si5 O82 C81 C84 -161.3(7) . . . . ?
Si5 O83 C85 C86 46.0(13) . . . . ?
Si5 O83 C85 C87 -75.4(12) . . . . ?
Si5 O83 C85 C88 168.1(8) . . . . ?
Si5 O84 C89 C90 -170.1(8) . . . . ?
Si5 O84 C89 C91 -46.3(15) . . . . ?
Si5 O84 C89 C92 75.7(11) . . . . ?
Si6 O102 C101 C102 156.5(7) . . . . ?
Si6 O102 C101 C103 -83.7(9) . . . . ?
Si6 O102 C101 C104 36.6(12) . . . . ?
Si6 O103 C105 C106 43.4(10) . . . . ?
Si6 O103 C105 C107 -79.0(10) . . . . ?
Si6 O103 C105 C108 162.8(7) . . . . ?
Si6 O104 C109 C110 -46.1(14) . . . . ?
Si6 O104 C109 C111 -164.7(8) . . . . ?
Si6 O104 C109 C112 79.2(12) . . . . ?
O2 Si1 O3 C1 -79.2(8) . . . . ?
O2 Si1 O4 Rb1 5.2(4) . . . . ?
O2 Si1 O4 C5 -177.7(7) . . . . ?
O2 Si1 O5 C9 -36.4(9) . . . . ?
O3 Si1 O2 U1 -78.3(10) . . . . ?
O3 Si1 O4 Rb1 126.4(3) . . . . ?
O3 Si1 O4 C5 -56.5(8) . . . . ?
O3 Si1 O5 C9 -162.2(8) . . . . ?
O4 Si1 O2 U1 37.4(11) . . . . ?
O4 Si1 O3 C1 164.5(7) . . . . ?
O4 Si1 O5 C9 83.5(9) . . . . ?
O5 Si1 O2 U1 159.9(9) . . . . ?
O5 Si1 O3 C1 46.4(8) . . . . ?
O5 Si1 O4 Rb1 -118.8(3) . . . . ?
O5 Si1 O4 C5 58.3(8) . . . . ?
O21 Si2 O22 C21 40.6(9) . . . . ?
O21 Si2 O23 C25 86.9(8) . . . . ?
O21 Si2 O24 Rb1 25.3(3) . . . . ?
O21 Si2 O24 C29 174.9(8) . . . . ?
O22 Si2 O21 U1 89(2) . . . . ?
O22 Si2 O21 Rb1 -149.5(3) . . . . ?
O22 Si2 O23 C25 -39.5(8) . . . . ?
O22 Si2 O24 Rb1 151.2(3) . . . . ?
O22 Si2 O24 C29 -59.2(9) . . . . ?
O23 Si2 O21 U1 -33(2) . . . . ?
O23 Si2 O21 Rb1 88.8(3) . . . . ?
O23 Si2 O22 C21 167.3(8) . . . . ?
O23 Si2 O24 Rb1 -95.5(3) . . . . ?
O23 Si2 O24 C29 54.1(8) . . . . ?
O24 Si2 O21 U1 -146(2) . . . . ?
O24 Si2 O21 Rb1 -24.0(3) . . . . ?
O24 Si2 O22 C21 -80.7(9) . . . . ?
O24 Si2 O23 C25 -158.7(7) . . . . ?
O41 Si3 O42 Rb2 -13.9(3) . . . . ?
O41 Si3 O42 C41 165.7(7) . . . . ?
O41 Si3 O43 C45 82.9(7) . . . . ?
O41 Si3 O44 C49 41.9(9) . . . . ?
O42 Si3 O41 U1 -160.3(5) . . . . ?
O42 Si3 O41 Rb2 15.6(3) . . . . ?
O42 Si3 O43 C45 -160.1(7) . . . . ?
O42 Si3 O44 C49 -77.0(8) . . . . ?
O43 Si3 O41 U1 -42.5(7) . . . . ?
O43 Si3 O41 Rb2 133.5(3) . . . . ?
O43 Si3 O42 Rb2 -137.0(2) . . . . ?
O43 Si3 O42 C41 42.6(8) . . . . ?
O43 Si3 O44 C49 168.0(8) . . . . ?
O44 Si3 O41 U1 77.6(6) . . . . ?
O44 Si3 O41 Rb2 -106.4(3) . . . . ?
O44 Si3 O42 Rb2 109.7(3) . . . . ?
O44 Si3 O42 C41 -70.7(8) . . . . ?
O44 Si3 O43 C45 -42.2(8) . . . . ?
O61 Si4 O62 C61 -39.0(10) . . . . ?
O61 Si4 O63 Rb2 5.2(3) . . . . ?
O61 Si4 O63 C65 -171.8(7) . . . . ?
O61 Si4 O64 C16 -81.7(15) . . . . ?
O61 Si4 O64 C69 -55.5(10) . . . . ?
O62 Si4 O61 U2 -130.2(11) . . . . ?
O62 Si4 O61 Rb2 116.0(3) . . . . ?
O62 Si4 O63 Rb2 -116.8(3) . . . . ?
O62 Si4 O63 C65 66.2(8) . . . . ?
O62 Si4 O64 C16 43.3(15) . . . . ?
O62 Si4 O64 C69 69.5(9) . . . . ?
O63 Si4 O61 U2 109.1(11) . . . . ?
O63 Si4 O61 Rb2 -4.7(3) . . . . ?
O63 Si4 O62 C61 79.3(10) . . . . ?
O63 Si4 O64 C16 160.7(14) . . . . ?
O63 Si4 O64 C69 -173.1(9) . . . . ?
O64 Si4 O61 U2 -8.7(13) . . . . ?
O64 Si4 O61 Rb2 -122.5(3) . . . . ?
O64 Si4 O62 C61 -165.9(9) . . . . ?
O64 Si4 O63 Rb2 128.8(3) . . . . ?
O64 Si4 O63 C65 -48.2(8) . . . . ?
O81 Si5 O82 C81 -31.7(8) . . . . ?
O81 Si5 O83 C85 -79.6(8) . . . . ?
O81 Si5 O84 Rb2 -6.7(4) . . . . ?
O81 Si5 O84 C89 -173.9(8) . . . . ?
O82 Si5 O81 U2 -140.7(9) . . . . ?
O82 Si5 O81 Rb2 128.5(3) . . . . ?
O82 Si5 O83 C85 45.6(9) . . . . ?
O82 Si5 O84 Rb2 -130.4(3) . . . . ?
O82 Si5 O84 C89 62.5(9) . . . . ?
O83 Si5 O81 U2 -19.7(11) . . . . ?
O83 Si5 O81 Rb2 -110.5(3) . . . . ?
O83 Si5 O82 C81 -158.3(7) . . . . ?
O83 Si5 O84 Rb2 116.1(3) . . . . ?
O83 Si5 O84 C89 -51.1(9) . . . . ?
O84 Si5 O81 U2 96.5(10) . . . . ?
O84 Si5 O81 Rb2 5.7(3) . . . . ?
O84 Si5 O82 C81 88.0(7) . . . . ?
O84 Si5 O83 C85 163.7(8) . . . . ?
O101 Si6 O102 Rb1 -6.1(3) . . . . ?
O101 Si6 O102 C101 169.0(7) . . . . ?
O101 Si6 O103 C105 36.8(9) . . . . ?
O101 Si6 O104 C109 79.2(9) . . . . ?
O102 Si6 O101 U2 -174.6(11) . . . . ?
O102 Si6 O101 Rb1 6.1(3) . . . . ?
O102 Si6 O103 C105 -82.9(8) . . . . ?
O102 Si6 O104 C109 -164.0(8) . . . . ?
O103 Si6 O101 U2 62.6(13) . . . . ?
O103 Si6 O101 Rb1 -116.8(3) . . . . ?
O103 Si6 O102 Rb1 117.5(3) . . . . ?
O103 Si6 O102 C101 -67.4(8) . . . . ?
O103 Si6 O104 C109 -46.1(9) . . . . ?
O104 Si6 O101 U2 -58.4(12) . . . . ?
O104 Si6 O101 Rb1 122.2(3) . . . . ?
O104 Si6 O102 Rb1 -129.4(3) . . . . ?
O104 Si6 O102 C101 45.8(8) . . . . ?
O104 Si6 O103 C105 163.9(7) . . . . ?
C20 C33 C34 C34 -175(2) . . . 3_766 ?
C121 C121 C122 C123 177(2) 3_565 . . . ?
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 -0.0001 -1.0000 -0.0528 0.0063 0.0175
2.0000 -0.0004 -1.0002 -0.0125 -0.1382 0.1779
-0.0000 -1.9999 -1.0000 -0.0221 0.0854 0.0812
0.0000 1.9999 1.0000 0.0221 -0.0854 -0.0812
1.0000 -0.0002 -0.0001 0.0201 -0.0722 0.0802
-2.0000 -0.9996 0.0002 -0.0249 0.1841 -0.1285
-1.0000 0.0002 0.0001 -0.0201 0.0722 -0.0802
1.0000 -1.0001 -0.0000 0.0355 -0.0327 0.1121
5.1515 -12.4163 -9.0525 -0.1839 0.1757 0.9671
6.0267 4.2470 12.5686 0.7199 -0.6821 0.1281
-0.4895 11.7842 13.9422 0.5456 -0.5182 -0.6586
4.9824 -8.1529 12.6035 0.8909 -0.1163 0.4391
0.9108 -1.8186 -17.7275 -0.8899 0.1171 0.4409
5.6083 3.6560 -13.8447 -0.6742 -0.4632 0.5752
0.1752 15.1161 -10.6413 -0.7902 -0.5442 -0.2818
-5.9170 -2.3866 13.6060 0.6359 0.4368 -0.6362
-0.0537 -2.5212 -17.7062 -0.8974 0.2145 0.3856
-1.8356 0.2924 -17.4293 -0.9618 0.2301 0.1482
0.1002 0.1082 17.8603 0.9435 -0.1233 -0.3077
