#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:21:00 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570266.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_1570266
loop_
_publ_author_name
'Jori, Nadir'
'Keener, Megan'
'Rajeshkumar, Thayalan'
'Scopelliti, Rosario'
'Maron, Laurent'
'Mazzanti, Marinella'
_publ_section_title
;
 Dinitrogen cleavage by a dinuclear uranium(iii) complex.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              13485
_journal_page_last               13494
_journal_paper_doi               10.1039/d3sc05253b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C72 H162 K1.7 N2 O25 Si6 U2, C18 H36 K N2 O6, C7 H8'
_chemical_formula_sum            'C97 H206 K2.7 N4 O31 Si6 U2'
_chemical_formula_weight         2674.82
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6381(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1801(2)
_cell_length_b                   29.9313(6)
_cell_length_c                   33.7708(6)
_cell_measurement_reflns_used    12828
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.9210
_cell_measurement_theta_min      3.2140
_cell_volume                     14304.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (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 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -88.00   1.00   10.00    --  -40.91-142.00  71.00   25
  2  ω    -81.00 -56.00   1.00   10.00    --  -40.91 142.00 127.00   25
  3  ω    -73.00 -48.00   1.00   10.00    --  -40.91 128.00 -42.00   25
  4  ω     54.00  79.00   1.00   10.00    --   40.91-128.00-117.00   25
  5  ω     45.00  87.00   1.00   10.00    --   40.91-142.00  71.00   42
  6  ω     53.00  78.00   1.00   40.00    --  112.00-128.00-117.00   25
  7  ω     88.00 131.00   1.00   40.00    --  112.00 142.00 127.00   43
  8  ω    113.00 138.00   1.00   40.00    --  112.00 128.00 -42.00   25
  9  ω     73.00 100.00   1.00   40.00    --  112.00-142.00  71.00   27
 10  ω   -115.00 -16.00   1.00   10.00    --  -40.91 -38.00  30.00   99
 11  ω    -46.00 -19.00   1.00   10.00    --  -40.91  38.00-150.00   27
 12  ω    -16.00  29.00   1.00   10.00    --  -40.91  38.00-150.00   45
 13  ω     -8.00  72.00   1.00   10.00    --   40.91 -77.00-120.00   80
 14  ω     56.00 109.00   1.00   40.00    --  112.00-111.00 -30.00   53
 15  ω    103.00 178.00   1.00   40.00    --  112.00  77.00  60.00   75
 16  ω     82.00 107.00   1.00   40.00    --  112.00 -77.00  30.00   25
 17  ω     75.00 103.00   1.00   40.00    --  112.00-111.00 -90.00   28
 18  ω     38.00  64.00   1.00   40.00    --  112.00 -77.00  30.00   26
 19  ω    104.00 171.00   1.00   40.00    --  112.00  77.00 -30.00   67
 20  ω    105.00 171.00   1.00   40.00    --  112.00 111.00 -90.00   66
 21  ω     41.00 109.00   1.00   40.00    --  112.00-111.00-120.00   68
 22  ω     39.00 109.00   1.00   40.00    --  112.00-111.00   0.00   70
 23  ω    108.00 163.00   1.00   40.00    --  112.00  77.00-180.00   55
 24  ω    133.00 173.00   1.00   40.00    --  112.00 111.00  30.00   40
 25  ω    104.00 157.00   1.00   40.00    --  112.00  77.00-150.00   53
;
_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      0.0448342000
_diffrn_orient_matrix_UB_12      0.0087902000
_diffrn_orient_matrix_UB_13      0.0420149000
_diffrn_orient_matrix_UB_21      0.0022250000
_diffrn_orient_matrix_UB_22      -0.0506664000
_diffrn_orient_matrix_UB_23      0.0082120000
_diffrn_orient_matrix_UB_31      0.0991157000
_diffrn_orient_matrix_UB_32      -0.0027824000
_diffrn_orient_matrix_UB_33      -0.0160153000
_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  0.1140
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            91537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.599
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       plate
_exptl_crystal_F_000             5533
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.059
_refine_diff_density_max         2.497
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         29338
_refine_ls_number_restraints     1818
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16609
_reflns_number_total             29338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05253b2.cif
_cod_data_source_block           nj1129
_cod_depositor_comments
'Adding full bibliography for 1570263--1570267.cif.'
_cod_original_cell_volume        14304.5(4)
_cod_original_formula_sum        'C97 H206 K2.70 N4 O31 Si6 U2'
_cod_database_code               1570266
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C100 H150 N4 O30 Si6 K3 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   0.650
_shelx_estimated_absorpt_t_min   0.138
_olex2_refinement_description
;
1. Restrained distances
 C100-C94
 1.5 with sigma of 0.02
 C95-C100
 2.5 with sigma of 0.02
 C99-C100
 2.5 with sigma of 0.02
 N5-C82 \\sim N5-C76 \\sim N5-C88 \\sim N6-C87 \\sim C81-N6 \\sim C93-N6
 with sigma of 0.02
 C82-C76 \\sim C76-C88
 with sigma of 0.02
 O31-C89 \\sim O31-C90 \\sim O32-C92 \\sim O32-C91 \\sim O30-C86 \\sim O30-C85
\\sim O28-C80 \\sim O28-C79
 \\sim O27-C78 \\sim O27-C77 \\sim O29-C83 \\sim O29-C84
 with sigma of 0.02
 C93-C92 \\sim C91-C90 \\sim C88-C89 \\sim C82-C83 \\sim C76-C77 \\sim C78-C79
\\sim C81-C80 \\sim C84-C85
 \\sim C86-C87
 with sigma of 0.02
 C87-C93 \\sim C93-C81
 with sigma of 0.02
 N4-N3 \\sim N2-N1
 with sigma of 0.02
 C9-C5 \\sim C7-C5 \\sim C10-C5 \\sim C8-C5 \\sim C6-C5 \\sim C11-C5
 with sigma of 0.02
 C9-C10 \\sim C10-C11 \\sim C9-C11
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C6-C8
 with sigma of 0.02
 C69-C68 \\sim C71-C68 \\sim C70-C68
 with sigma of 0.02
 C71-C69 \\sim C69-C70 \\sim C70-C71
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O2)=Sof(N3)=Sof(N4)=1-FVAR(1)
 Sof(O1)=Sof(N1)=Sof(N2)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(2)
 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(2)
 Fixed Sof: K2(0.7)
5.a Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,
 H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B),
  C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B)
5.b Aromatic/amide H refined with riding coordinates:
 C99(H99), C98(H98), C97(H97), C96(H96), C95(H95)
5.c Fitted hexagon refined as free rotating group:
 C94(C99,C98,C97,C96,C95)
5.d 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), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C100(H10D,H10E,H10F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 314 electrons were 
found in a volume of 2172Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
1[C7H8], 0.5[C7H8] per Asymmetric Unit 
which account for 300 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-04-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.208
_oxdiff_exptl_absorpt_empirical_full_min 0.376
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 0.81303(2) 0.32146(2) 0.34770(2) 0.03981(9) Uani 1 1 d . . . . .
U2 U 0.75911(3) 0.22194(2) 0.30797(2) 0.05477(11) Uani 1 1 d . . . . .
K1 K 0.87405(14) 0.42768(7) 0.38936(7) 0.0482(5) Uani 1 1 d . . . . .
K2 K 0.6861(2) 0.11798(11) 0.26711(10) 0.0544(7) Uani 0.7 1 d . . P A .
Si1 Si 0.8044(2) 0.35217(11) 0.45783(9) 0.0536(7) Uani 1 1 d . . . . .
Si2 Si 1.05485(18) 0.37802(10) 0.34271(9) 0.0473(6) Uani 1 1 d . . . . .
Si3 Si 0.69144(19) 0.43291(11) 0.31847(10) 0.0541(7) Uani 1 1 d . . . . .
Si4 Si 0.6998(3) 0.20216(14) 0.19728(11) 0.0696(8) Uani 1 1 d . . . . .
Si5 Si 0.5413(2) 0.15994(12) 0.33806(12) 0.0672(8) Uani 1 1 d . . . . .
Si6 Si 0.9062(3) 0.11492(14) 0.31698(13) 0.0780(10) Uani 1 1 d . . . . .
O1 O 0.8138(12) 0.2507(5) 0.3637(4) 0.070(3) Uani 0.631(13) 1 d . . P A 1
O2 O 0.6937(16) 0.2832(8) 0.3281(9) 0.074(5) Uani 0.369(13) 1 d . . P A 2
O3 O 0.8048(5) 0.3435(2) 0.4123(2) 0.0542(13) Uani 1 1 d . . . . .
O4 O 0.7018(5) 0.3465(3) 0.4768(2) 0.0619(17) Uani 1 1 d . . . . .
O5 O 0.8774(5) 0.3225(3) 0.4855(2) 0.0624(15) Uani 1 1 d . . . . .
O6 O 0.8424(5) 0.4041(3) 0.4641(2) 0.0599(14) Uani 1 1 d . . . . .
O7 O 0.9565(4) 0.3550(2) 0.3500(2) 0.0509(13) Uani 1 1 d . . . . .
O8 O 1.0804(5) 0.3824(3) 0.2971(2) 0.0575(15) Uani 1 1 d . . . . .
O9 O 1.0455(4) 0.4297(2) 0.3583(2) 0.0512(13) Uani 1 1 d . . . . .
O10 O 1.1461(5) 0.3539(3) 0.3651(2) 0.0575(16) Uani 1 1 d . . . . .
O11 O 0.7468(5) 0.3884(2) 0.3313(2) 0.0530(12) Uani 1 1 d . . . . .
O12 O 0.5809(5) 0.4347(3) 0.3280(3) 0.0638(18) Uani 1 1 d . . . . .
O13 O 0.6943(5) 0.4453(3) 0.2719(2) 0.0598(15) Uani 1 1 d . . . . .
O14 O 0.7421(5) 0.4726(3) 0.3463(2) 0.0582(13) Uani 1 1 d . . . . .
O15 O 0.7179(6) 0.2066(3) 0.2437(3) 0.0723(16) Uani 1 1 d . . . . .
O16 O 0.7926(7) 0.2121(4) 0.1722(3) 0.088(2) Uani 1 1 d . . . . .
O17 O 0.6175(7) 0.2347(3) 0.1776(3) 0.081(2) Uani 1 1 d . . . . .
O18 O 0.6735(6) 0.1487(3) 0.1895(3) 0.0789(17) Uani 1 1 d . . . . .
O19 O 0.6353(6) 0.1826(3) 0.3254(3) 0.0681(16) Uani 1 1 d . . . . .
O20 O 0.4442(6) 0.1870(3) 0.3269(3) 0.082(2) Uani 1 1 d . . . . .
O21 O 0.5286(6) 0.1137(3) 0.3111(3) 0.0772(18) Uani 1 1 d . . . . .
O22 O 0.5393(7) 0.1480(3) 0.3842(3) 0.088(2) Uani 1 1 d . . . . .
O23 O 0.8454(6) 0.1589(3) 0.3089(3) 0.0735(16) Uani 1 1 d . . . . .
O24 O 1.0015(6) 0.1117(3) 0.2943(3) 0.092(2) Uani 1 1 d . . . . .
O25 O 0.9366(8) 0.1044(4) 0.3626(3) 0.113(3) Uani 1 1 d . . . . .
O26 O 0.8366(6) 0.0717(3) 0.3029(3) 0.0850(18) Uani 1 1 d . . . . .
N1 N 0.7133(13) 0.2888(6) 0.3055(6) 0.073(3) Uani 0.631(13) 1 d D . P A 1
N2 N 0.8134(12) 0.2872(5) 0.2919(5) 0.068(3) Uani 0.631(13) 1 d D . P A 1
N3 N 0.854(2) 0.2532(10) 0.3565(9) 0.064(3) Uani 0.369(13) 1 d D . P A 2
N4 N 0.8693(19) 0.2639(9) 0.3131(7) 0.065(3) Uani 0.369(13) 1 d D . P A 2
C1 C 0.6077(8) 0.3587(5) 0.4611(4) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.6093(9) 0.4016(5) 0.4378(4) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.653220 0.422652 0.451443 0.118 Uiso 1 1 calc R U . . .
H2B H 0.545718 0.414616 0.435712 0.118 Uiso 1 1 calc R U . . .
H2C H 0.629830 0.395473 0.411205 0.118 Uiso 1 1 calc R U . . .
C3 C 0.5509(9) 0.3641(5) 0.4970(4) 0.085(4) Uani 1 1 d . . . . .
H3A H 0.560857 0.338159 0.514442 0.128 Uiso 1 1 calc R U . . .
H3B H 0.483677 0.366508 0.488547 0.128 Uiso 1 1 calc R U . . .
H3C H 0.571163 0.391269 0.511372 0.128 Uiso 1 1 calc R U . . .
C4 C 0.5730(9) 0.3211(5) 0.4348(5) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.616609 0.316674 0.413793 0.127 Uiso 1 1 calc R U . . .
H4B H 0.510052 0.328380 0.422960 0.127 Uiso 1 1 calc R U . . .
H4C H 0.569712 0.293712 0.450559 0.127 Uiso 1 1 calc R U . . .
C5 C 0.8786(8) 0.2763(5) 0.4957(4) 0.079(3) Uani 1 1 d D . . . .
C6 C 0.909(2) 0.2515(9) 0.4578(6) 0.102(7) Uani 0.506(16) 1 d D . P B 1
H6A H 0.866280 0.260055 0.434996 0.153 Uiso 0.506(16) 1 calc R U P B 1
H6B H 0.904736 0.219116 0.461893 0.153 Uiso 0.506(16) 1 calc R U P B 1
H6C H 0.973674 0.259630 0.452696 0.153 Uiso 0.506(16) 1 calc R U P B 1
C7 C 0.7910(15) 0.2547(11) 0.5091(9) 0.107(8) Uani 0.506(16) 1 d D . P B 1
H7A H 0.774172 0.268223 0.534074 0.161 Uiso 0.506(16) 1 calc R U P B 1
H7B H 0.802197 0.222637 0.513020 0.161 Uiso 0.506(16) 1 calc R U P B 1
H7C H 0.739098 0.259021 0.488832 0.161 Uiso 0.506(16) 1 calc R U P B 1
C8 C 0.9605(16) 0.2697(11) 0.5272(7) 0.094(6) Uani 0.506(16) 1 d D . P B 1
H8A H 1.020663 0.274828 0.515150 0.140 Uiso 0.506(16) 1 calc R U P B 1
H8B H 0.958892 0.239192 0.537545 0.140 Uiso 0.506(16) 1 calc R U P B 1
H8C H 0.954065 0.291019 0.548884 0.140 Uiso 0.506(16) 1 calc R U P B 1
C9 C 0.8068(17) 0.2492(8) 0.4700(8) 0.089(7) Uani 0.494(16) 1 d D . P B 2
H9A H 0.746861 0.265565 0.467096 0.134 Uiso 0.494(16) 1 calc R U P B 2
H9B H 0.796548 0.220267 0.482572 0.134 Uiso 0.494(16) 1 calc R U P B 2
H9C H 0.830845 0.244418 0.443725 0.134 Uiso 0.494(16) 1 calc R U P B 2
C10 C 0.839(2) 0.2831(10) 0.5377(6) 0.102(7) Uani 0.494(16) 1 d D . P B 2
H10A H 0.879124 0.304710 0.552856 0.153 Uiso 0.494(16) 1 calc R U P B 2
H10B H 0.840419 0.254472 0.551864 0.153 Uiso 0.494(16) 1 calc R U P B 2
H10C H 0.774483 0.294264 0.534669 0.153 Uiso 0.494(16) 1 calc R U P B 2
C11 C 0.9774(14) 0.2581(10) 0.4985(9) 0.105(8) Uani 0.494(16) 1 d D . P B 2
H11A H 1.007356 0.264053 0.473656 0.157 Uiso 0.494(16) 1 calc R U P B 2
H11B H 0.975488 0.225768 0.503071 0.157 Uiso 0.494(16) 1 calc R U P B 2
H11C H 1.013880 0.272511 0.520541 0.157 Uiso 0.494(16) 1 calc R U P B 2
C12 C 0.8679(10) 0.4289(5) 0.4994(4) 0.078(3) Uani 1 1 d . . . . .
C13 C 0.8578(11) 0.4771(5) 0.4891(5) 0.094(4) Uani 1 1 d . . . . .
H13A H 0.902249 0.484837 0.469114 0.141 Uiso 1 1 calc R U . . .
H13B H 0.871385 0.495253 0.512936 0.141 Uiso 1 1 calc R U . . .
H13C H 0.793067 0.482989 0.478439 0.141 Uiso 1 1 calc R U . . .
C14 C 0.9671(10) 0.4190(6) 0.5131(5) 0.102(4) Uani 1 1 d . . . . .
H14A H 0.973692 0.387031 0.518854 0.154 Uiso 1 1 calc R U . . .
H14B H 0.984154 0.436225 0.537171 0.154 Uiso 1 1 calc R U . . .
H14C H 1.008972 0.427249 0.492289 0.154 Uiso 1 1 calc R U . . .
C15 C 0.7991(11) 0.4190(5) 0.5314(4) 0.101(4) Uani 1 1 d . . . . .
H15A H 0.735695 0.429234 0.522433 0.151 Uiso 1 1 calc R U . . .
H15B H 0.819893 0.434598 0.555952 0.151 Uiso 1 1 calc R U . . .
H15C H 0.797655 0.386728 0.536421 0.151 Uiso 1 1 calc R U . . .
C16 C 1.1096(8) 0.3490(4) 0.2686(3) 0.060(2) Uani 1 1 d . . . . .
C17 C 1.0634(8) 0.3639(5) 0.2287(3) 0.073(3) Uani 1 1 d . . . . .
H17A H 0.994524 0.363195 0.229772 0.109 Uiso 1 1 calc R U . . .
H17B H 1.082337 0.343656 0.207788 0.109 Uiso 1 1 calc R U . . .
H17C H 1.083703 0.394357 0.222857 0.109 Uiso 1 1 calc R U . . .
C18 C 1.2165(8) 0.3518(5) 0.2702(4) 0.074(3) Uani 1 1 d . . . . .
H18A H 1.235635 0.382125 0.263405 0.112 Uiso 1 1 calc R U . . .
H18B H 1.240793 0.330540 0.251267 0.112 Uiso 1 1 calc R U . . .
H18C H 1.242093 0.344416 0.297063 0.112 Uiso 1 1 calc R U . . .
C19 C 1.0760(9) 0.3035(4) 0.2799(4) 0.072(3) Uani 1 1 d . . . . .
H19A H 1.101259 0.296294 0.306843 0.108 Uiso 1 1 calc R U . . .
H19B H 1.097911 0.281264 0.261298 0.108 Uiso 1 1 calc R U . . .
H19C H 1.006745 0.303234 0.279043 0.108 Uiso 1 1 calc R U . . .
C20 C 1.1041(8) 0.4676(4) 0.3555(4) 0.067(2) Uani 1 1 d . . . . .
C21 C 1.0777(11) 0.4914(5) 0.3177(5) 0.099(4) Uani 1 1 d . . . . .
H21A H 1.105929 0.476004 0.295705 0.148 Uiso 1 1 calc R U . . .
H21B H 1.101115 0.522182 0.319377 0.148 Uiso 1 1 calc R U . . .
H21C H 1.008806 0.491603 0.313069 0.148 Uiso 1 1 calc R U . . .
C22 C 1.2034(9) 0.4570(5) 0.3548(5) 0.103(4) Uani 1 1 d . . . . .
H22A H 1.227721 0.447668 0.381302 0.154 Uiso 1 1 calc R U . . .
H22B H 1.238002 0.483440 0.346621 0.154 Uiso 1 1 calc R U . . .
H22C H 1.211732 0.432684 0.335883 0.154 Uiso 1 1 calc R U . . .
C23 C 1.0840(11) 0.4978(5) 0.3890(5) 0.102(4) Uani 1 1 d . . . . .
H23A H 1.015615 0.501952 0.389701 0.154 Uiso 1 1 calc R U . . .
H23B H 1.114229 0.526844 0.385173 0.154 Uiso 1 1 calc R U . . .
H23C H 1.109051 0.484615 0.414019 0.154 Uiso 1 1 calc R U . . .
C24 C 1.1570(9) 0.3338(5) 0.4034(4) 0.068(2) Uani 1 1 d . . . . .
C25 C 1.2614(9) 0.3375(5) 0.4162(4) 0.082(3) Uani 1 1 d . . . . .
H25A H 1.298628 0.321589 0.397259 0.122 Uiso 1 1 calc R U . . .
H25B H 1.272880 0.324317 0.442653 0.122 Uiso 1 1 calc R U . . .
H25C H 1.279868 0.369071 0.417076 0.122 Uiso 1 1 calc R U . . .
C26 C 1.0981(10) 0.3562(5) 0.4329(4) 0.082(3) Uani 1 1 d . . . . .
H26A H 1.114926 0.387913 0.434834 0.123 Uiso 1 1 calc R U . . .
H26B H 1.109877 0.342045 0.458958 0.123 Uiso 1 1 calc R U . . .
H26C H 1.031102 0.353254 0.424344 0.123 Uiso 1 1 calc R U . . .
C27 C 1.1249(10) 0.2850(5) 0.3979(4) 0.083(3) Uani 1 1 d . . . . .
H27A H 1.057267 0.284166 0.389964 0.125 Uiso 1 1 calc R U . . .
H27B H 1.136718 0.268751 0.422911 0.125 Uiso 1 1 calc R U . . .
H27C H 1.160408 0.270895 0.377244 0.125 Uiso 1 1 calc R U . . .
C28 C 0.4962(7) 0.4141(5) 0.3102(4) 0.068(2) Uani 1 1 d . . . . .
C29 C 0.4378(8) 0.4017(6) 0.3448(4) 0.093(4) Uani 1 1 d . . . . .
H29A H 0.377504 0.388801 0.334678 0.139 Uiso 1 1 calc R U . . .
H29B H 0.425920 0.428472 0.360417 0.139 Uiso 1 1 calc R U . . .
H29C H 0.472431 0.379737 0.361677 0.139 Uiso 1 1 calc R U . . .
C30 C 0.5200(10) 0.3739(5) 0.2873(5) 0.097(4) Uani 1 1 d . . . . .
H30A H 0.548737 0.351378 0.305358 0.145 Uiso 1 1 calc R U . . .
H30B H 0.564636 0.381988 0.267503 0.145 Uiso 1 1 calc R U . . .
H30C H 0.462304 0.361692 0.273896 0.145 Uiso 1 1 calc R U . . .
C31 C 0.4474(10) 0.4491(5) 0.2844(5) 0.102(4) Uani 1 1 d . . . . .
H31A H 0.387739 0.437060 0.272685 0.153 Uiso 1 1 calc R U . . .
H31B H 0.488088 0.457579 0.263250 0.153 Uiso 1 1 calc R U . . .
H31C H 0.434648 0.475387 0.300492 0.153 Uiso 1 1 calc R U . . .
C32 C 0.7693(8) 0.4390(4) 0.2451(4) 0.067(2) Uani 1 1 d . . . . .
C33 C 0.7521(9) 0.4730(5) 0.2131(4) 0.082(3) Uani 1 1 d . . . . .
H33A H 0.800630 0.470287 0.193833 0.123 Uiso 1 1 calc R U . . .
H33B H 0.754788 0.503022 0.224780 0.123 Uiso 1 1 calc R U . . .
H33C H 0.689624 0.468139 0.199718 0.123 Uiso 1 1 calc R U . . .
C34 C 0.7616(10) 0.3922(5) 0.2285(5) 0.085(3) Uani 1 1 d . . . . .
H34A H 0.698351 0.387769 0.215612 0.127 Uiso 1 1 calc R U . . .
H34B H 0.772285 0.370565 0.250036 0.127 Uiso 1 1 calc R U . . .
H34C H 0.809080 0.387953 0.208941 0.127 Uiso 1 1 calc R U . . .
C35 C 0.8677(7) 0.4470(4) 0.2666(4) 0.069(3) Uani 1 1 d . . . . .
H35A H 0.916502 0.445364 0.247411 0.103 Uiso 1 1 calc R U . . .
H35B H 0.879586 0.424143 0.287079 0.103 Uiso 1 1 calc R U . . .
H35C H 0.869024 0.476649 0.279023 0.103 Uiso 1 1 calc R U . . .
C36 C 0.7165(9) 0.5188(4) 0.3528(4) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.8024(10) 0.5417(5) 0.3691(6) 0.106(4) Uani 1 1 d . . . . .
H37A H 0.801599 0.572860 0.360024 0.159 Uiso 1 1 calc R U . . .
H37B H 0.858277 0.526634 0.359826 0.159 Uiso 1 1 calc R U . . .
H37C H 0.804509 0.540948 0.398104 0.159 Uiso 1 1 calc R U . . .
C38 C 0.6429(11) 0.5182(5) 0.3837(5) 0.104(4) Uani 1 1 d . . . . .
H38A H 0.665609 0.499575 0.406204 0.157 Uiso 1 1 calc R U . . .
H38B H 0.583626 0.505821 0.371852 0.157 Uiso 1 1 calc R U . . .
H38C H 0.632071 0.548681 0.392904 0.157 Uiso 1 1 calc R U . . .
C39 C 0.6769(11) 0.5398(5) 0.3160(5) 0.095(4) Uani 1 1 d . . . . .
H39A H 0.666721 0.571757 0.320594 0.142 Uiso 1 1 calc R U . . .
H39B H 0.616476 0.525641 0.307777 0.142 Uiso 1 1 calc R U . . .
H39C H 0.721016 0.536092 0.295045 0.142 Uiso 1 1 calc R U . . .
C40 C 0.8406(12) 0.2528(6) 0.1658(6) 0.101(4) Uani 1 1 d . . . . .
C41 C 0.8477(17) 0.2818(7) 0.2026(7) 0.169(8) Uani 1 1 d . . . . .
H41A H 0.784257 0.291083 0.209177 0.254 Uiso 1 1 calc R U . . .
H41B H 0.885818 0.308310 0.197696 0.254 Uiso 1 1 calc R U . . .
H41C H 0.877614 0.264814 0.224820 0.254 Uiso 1 1 calc R U . . .
C42 C 0.7879(15) 0.2776(7) 0.1342(7) 0.164(7) Uani 1 1 d . . . . .
H42A H 0.776570 0.258283 0.110980 0.246 Uiso 1 1 calc R U . . .
H42B H 0.824699 0.303754 0.126914 0.246 Uiso 1 1 calc R U . . .
H42C H 0.727323 0.287451 0.143600 0.246 Uiso 1 1 calc R U . . .
C43 C 0.9349(14) 0.2388(7) 0.1511(8) 0.180(8) Uani 1 1 d . . . . .
H43A H 0.977684 0.230248 0.173810 0.270 Uiso 1 1 calc R U . . .
H43B H 0.962275 0.263739 0.137029 0.270 Uiso 1 1 calc R U . . .
H43C H 0.925676 0.213257 0.133132 0.270 Uiso 1 1 calc R U . . .
C44 C 0.5292(11) 0.2482(5) 0.1928(5) 0.085(3) Uani 1 1 d . . . . .
C45 C 0.4687(11) 0.2629(6) 0.1566(5) 0.104(4) Uani 1 1 d . . . . .
H45A H 0.498780 0.288286 0.144049 0.156 Uiso 1 1 calc R U . . .
H45B H 0.406147 0.271842 0.164525 0.156 Uiso 1 1 calc R U . . .
H45C H 0.461967 0.238101 0.137654 0.156 Uiso 1 1 calc R U . . .
C46 C 0.5512(11) 0.2895(5) 0.2185(5) 0.104(5) Uani 1 1 d . . . . .
H46A H 0.602872 0.282651 0.238220 0.156 Uiso 1 1 calc R U . . .
H46B H 0.494816 0.297990 0.232106 0.156 Uiso 1 1 calc R U . . .
H46C H 0.569813 0.314200 0.201676 0.156 Uiso 1 1 calc R U . . .
C47 C 0.4860(11) 0.2101(6) 0.2148(6) 0.110(5) Uani 1 1 d . . . . .
H47A H 0.475317 0.184675 0.196724 0.165 Uiso 1 1 calc R U . . .
H47B H 0.425693 0.219692 0.224556 0.165 Uiso 1 1 calc R U . . .
H47C H 0.529087 0.201137 0.237208 0.165 Uiso 1 1 calc R U . . .
C48 C 0.6628(12) 0.1233(6) 0.1544(5) 0.101(4) Uani 1 1 d . . . . .
C49 C 0.6224(13) 0.1504(7) 0.1186(5) 0.130(5) Uani 1 1 d . . . . .
H49A H 0.565863 0.166502 0.125867 0.195 Uiso 1 1 calc R U . . .
H49B H 0.605754 0.130124 0.096489 0.195 Uiso 1 1 calc R U . . .
H49C H 0.669891 0.171850 0.110671 0.195 Uiso 1 1 calc R U . . .
C50 C 0.6013(14) 0.0852(6) 0.1621(6) 0.143(6) Uani 1 1 d . . . . .
H50A H 0.623940 0.070573 0.186891 0.214 Uiso 1 1 calc R U . . .
H50B H 0.602462 0.063886 0.140172 0.214 Uiso 1 1 calc R U . . .
H50C H 0.536537 0.095841 0.164498 0.214 Uiso 1 1 calc R U . . .
C51 C 0.7536(12) 0.1061(6) 0.1430(5) 0.120(5) Uani 1 1 d . . . . .
H51A H 0.792595 0.130851 0.134490 0.180 Uiso 1 1 calc R U . . .
H51B H 0.743023 0.084735 0.121190 0.180 Uiso 1 1 calc R U . . .
H51C H 0.785994 0.091027 0.165812 0.180 Uiso 1 1 calc R U . . .
C52 C 0.4024(11) 0.2247(6) 0.3441(5) 0.095(3) Uani 1 1 d . . . . .
C53 C 0.4731(14) 0.2587(6) 0.3538(7) 0.153(6) Uani 1 1 d . . . . .
H53A H 0.517854 0.247654 0.374872 0.230 Uiso 1 1 calc R U . . .
H53B H 0.442130 0.285761 0.362955 0.230 Uiso 1 1 calc R U . . .
H53C H 0.507044 0.265684 0.330202 0.230 Uiso 1 1 calc R U . . .
C54 C 0.3301(13) 0.2416(7) 0.3167(6) 0.137(5) Uani 1 1 d . . . . .
H54A H 0.357868 0.250114 0.291922 0.206 Uiso 1 1 calc R U . . .
H54B H 0.300502 0.267785 0.328108 0.206 Uiso 1 1 calc R U . . .
H54C H 0.282205 0.218410 0.311136 0.206 Uiso 1 1 calc R U . . .
C55 C 0.3648(14) 0.2145(7) 0.3825(6) 0.152(6) Uani 1 1 d . U . . .
H55A H 0.313378 0.192731 0.378723 0.228 Uiso 1 1 calc R U . . .
H55B H 0.340685 0.241919 0.394083 0.228 Uiso 1 1 calc R U . . .
H55C H 0.415150 0.201978 0.400400 0.228 Uiso 1 1 calc R U . . .
C56 C 0.4507(10) 0.0855(5) 0.3013(5) 0.091(3) Uani 1 1 d . . . . .
C57 C 0.3839(11) 0.1080(6) 0.2694(6) 0.119(4) Uani 1 1 d . . . . .
H57A H 0.329864 0.088392 0.262790 0.178 Uiso 1 1 calc R U . . .
H57B H 0.418073 0.113515 0.245558 0.178 Uiso 1 1 calc R U . . .
H57C H 0.361312 0.136474 0.279624 0.178 Uiso 1 1 calc R U . . .
C58 C 0.3982(11) 0.0753(5) 0.3384(6) 0.117(5) Uani 1 1 d . . . . .
H58A H 0.367566 0.102590 0.347265 0.175 Uiso 1 1 calc R U . . .
H58B H 0.443206 0.064553 0.359500 0.175 Uiso 1 1 calc R U . . .
H58C H 0.350302 0.052362 0.332261 0.175 Uiso 1 1 calc R U . . .
C59 C 0.4905(10) 0.0436(5) 0.2859(5) 0.101(4) Uani 1 1 d . . . . .
H59A H 0.440353 0.021083 0.282484 0.151 Uiso 1 1 calc R U . . .
H59B H 0.540418 0.032479 0.304779 0.151 Uiso 1 1 calc R U . . .
H59C H 0.516876 0.049417 0.260301 0.151 Uiso 1 1 calc R U . . .
C60 C 0.6136(13) 0.1338(6) 0.4118(5) 0.100(3) Uani 1 1 d . . . . .
C61 C 0.6630(14) 0.1733(6) 0.4283(5) 0.125(5) Uani 1 1 d . . . . .
H61A H 0.616647 0.195802 0.435159 0.188 Uiso 1 1 calc R U . . .
H61B H 0.703606 0.185619 0.408557 0.188 Uiso 1 1 calc R U . . .
H61C H 0.701788 0.164774 0.452140 0.188 Uiso 1 1 calc R U . . .
C62 C 0.5668(14) 0.1103(6) 0.4455(5) 0.128(5) Uani 1 1 d . . . . .
H62A H 0.614915 0.102673 0.466576 0.192 Uiso 1 1 calc R U . . .
H62B H 0.535751 0.082971 0.435480 0.192 Uiso 1 1 calc R U . . .
H62C H 0.519779 0.130202 0.456232 0.192 Uiso 1 1 calc R U . . .
C63 C 0.6823(13) 0.1014(6) 0.3931(6) 0.129(5) Uani 1 1 d . . . . .
H63A H 0.704254 0.114535 0.368785 0.193 Uiso 1 1 calc R U . . .
H63B H 0.649915 0.073123 0.386829 0.193 Uiso 1 1 calc R U . . .
H63C H 0.736614 0.095864 0.411931 0.193 Uiso 1 1 calc R U . . .
C64 C 1.0271(10) 0.1295(6) 0.2553(6) 0.094(3) Uani 1 1 d . . . . .
C65 C 1.0521(12) 0.1780(6) 0.2627(6) 0.116(5) Uani 1 1 d . . . . .
H65A H 1.085412 0.189651 0.240284 0.175 Uiso 1 1 calc R U . . .
H65B H 1.092994 0.180583 0.287079 0.175 Uiso 1 1 calc R U . . .
H65C H 0.994214 0.195306 0.265422 0.175 Uiso 1 1 calc R U . . .
C66 C 0.9466(11) 0.1274(6) 0.2241(5) 0.110(4) Uani 1 1 d . . . . .
H66A H 0.902755 0.152123 0.228144 0.165 Uiso 1 1 calc R U . . .
H66B H 0.913246 0.098945 0.226216 0.165 Uiso 1 1 calc R U . . .
H66C H 0.971248 0.129966 0.197779 0.165 Uiso 1 1 calc R U . . .
C67 C 1.1128(11) 0.1011(6) 0.2442(6) 0.124(5) Uani 1 1 d . . . . .
H67A H 1.136159 0.112309 0.219379 0.186 Uiso 1 1 calc R U . . .
H67B H 1.093358 0.069862 0.240790 0.186 Uiso 1 1 calc R U . . .
H67C H 1.163021 0.103235 0.265418 0.186 Uiso 1 1 calc R U . . .
C68 C 1.0093(15) 0.1249(7) 0.3864(6) 0.158(6) Uani 1 1 d D . . . .
C69 C 1.0326(16) 0.1710(7) 0.3770(6) 0.176(7) Uani 1 1 d D . . . .
H69A H 0.978394 0.190302 0.381281 0.264 Uiso 1 1 calc R U . . .
H69B H 1.048082 0.172940 0.349138 0.264 Uiso 1 1 calc R U . . .
H69C H 1.087104 0.180747 0.394113 0.264 Uiso 1 1 calc R U . . .
C70 C 0.9778(17) 0.1190(8) 0.4261(6) 0.211(8) Uani 1 1 d D . . . .
H70A H 1.025027 0.131545 0.445465 0.316 Uiso 1 1 calc R U . . .
H70B H 0.969802 0.087112 0.431377 0.316 Uiso 1 1 calc R U . . .
H70C H 0.917411 0.134455 0.428269 0.316 Uiso 1 1 calc R U . . .
C71 C 1.0935(14) 0.0961(8) 0.3805(7) 0.204(8) Uani 1 1 d D . . . .
H71A H 1.083410 0.079460 0.355610 0.306 Uiso 1 1 calc R U . . .
H71B H 1.102281 0.075051 0.402672 0.306 Uiso 1 1 calc R U . . .
H71C H 1.149839 0.114884 0.379403 0.306 Uiso 1 1 calc R U . . .
C72 C 0.8482(12) 0.0254(5) 0.3069(6) 0.096(3) Uani 1 1 d . . . . .
C73 C 0.8170(14) 0.0124(6) 0.3482(5) 0.133(5) Uani 1 1 d . . . . .
H73A H 0.753618 0.024207 0.351577 0.199 Uiso 1 1 calc R U . . .
H73B H 0.861496 0.024891 0.368654 0.199 Uiso 1 1 calc R U . . .
H73C H 0.816134 -0.020247 0.350598 0.199 Uiso 1 1 calc R U . . .
C74 C 0.7766(12) 0.0049(6) 0.2752(6) 0.117(5) Uani 1 1 d . . . . .
H74A H 0.776947 -0.027738 0.277694 0.176 Uiso 1 1 calc R U . . .
H74B H 0.794516 0.013235 0.248621 0.176 Uiso 1 1 calc R U . . .
H74C H 0.713066 0.016230 0.279218 0.176 Uiso 1 1 calc R U . . .
C75 C 0.9457(11) 0.0102(5) 0.2988(6) 0.114(5) Uani 1 1 d . . . . .
H75A H 0.989949 0.018934 0.320887 0.172 Uiso 1 1 calc R U . . .
H75B H 0.964740 0.024094 0.274247 0.172 Uiso 1 1 calc R U . . .
H75C H 0.946215 -0.022377 0.295865 0.172 Uiso 1 1 calc R U . . .
K3 K 0.3974(2) 0.36222(11) 0.06534(9) 0.0850(9) Uani 1 1 d . . . . .
O27 O 0.3704(15) 0.4044(7) 0.1392(6) 0.204(5) Uani 1 1 d D . . . .
O28 O 0.2580(12) 0.3271(6) 0.1102(6) 0.177(5) Uani 1 1 d D . . . .
O29 O 0.4133(15) 0.4501(6) 0.0279(6) 0.203(5) Uani 1 1 d D . . . .
O30 O 0.2787(11) 0.3842(6) -0.0038(5) 0.165(4) Uani 1 1 d D . . . .
O31 O 0.5964(11) 0.3457(6) 0.0785(4) 0.147(4) Uani 1 1 d D . . . .
O32 O 0.4849(11) 0.2891(5) 0.0316(5) 0.154(4) Uani 1 1 d D . . . .
N5 N 0.5368(17) 0.4330(7) 0.1016(7) 0.197(4) Uani 1 1 d D . . . .
N6 N 0.2755(15) 0.2918(7) 0.0270(6) 0.166(4) Uani 1 1 d D . . . .
C76 C 0.493(2) 0.4537(9) 0.1342(8) 0.248(8) Uani 1 1 d D . . . .
H76A H 0.439889 0.473137 0.124131 0.298 Uiso 1 1 calc R U . . .
H76B H 0.539043 0.472253 0.149970 0.298 Uiso 1 1 calc R U . . .
C77 C 0.4565(19) 0.4170(10) 0.1592(8) 0.238(9) Uani 1 1 d D . . . .
H77A H 0.501333 0.391602 0.161046 0.285 Uiso 1 1 calc R U . . .
H77B H 0.446292 0.427810 0.186327 0.285 Uiso 1 1 calc R U . . .
C78 C 0.3203(17) 0.3768(8) 0.1637(8) 0.199(7) Uani 1 1 d D . . . .
H78A H 0.297156 0.394563 0.185874 0.238 Uiso 1 1 calc R U . . .
H78B H 0.362473 0.353109 0.175116 0.238 Uiso 1 1 calc R U . . .
C79 C 0.2388(19) 0.3562(9) 0.1405(8) 0.206(6) Uani 1 1 d D U . . .
H79A H 0.200393 0.339932 0.159234 0.247 Uiso 1 1 calc R U . . .
H79B H 0.199030 0.380680 0.128846 0.247 Uiso 1 1 calc R U . . .
C80 C 0.1868(18) 0.3045(9) 0.0875(8) 0.202(9) Uani 1 1 d D . . . .
H80A H 0.146308 0.326800 0.073027 0.242 Uiso 1 1 calc R U . . .
H80B H 0.146866 0.288278 0.105775 0.242 Uiso 1 1 calc R U . . .
C81 C 0.2223(17) 0.2714(9) 0.0578(7) 0.189(6) Uani 1 1 d D . . . .
H81A H 0.263034 0.249095 0.072185 0.227 Uiso 1 1 calc R U . . .
H81B H 0.167473 0.255272 0.045014 0.227 Uiso 1 1 calc R U . . .
C82 C 0.5508(19) 0.4679(10) 0.0717(8) 0.224(8) Uani 1 1 d D . . . .
H82A H 0.589949 0.456009 0.050861 0.269 Uiso 1 1 calc R U . . .
H82B H 0.584511 0.493672 0.084423 0.269 Uiso 1 1 calc R U . . .
C83 C 0.455(2) 0.4831(9) 0.0532(9) 0.227(8) Uani 1 1 d D U . . .
H83A H 0.412801 0.489978 0.074456 0.273 Uiso 1 1 calc R U . . .
H83B H 0.463963 0.510779 0.037757 0.273 Uiso 1 1 calc R U . . .
C84 C 0.3194(17) 0.4607(9) 0.0121(8) 0.212(7) Uani 1 1 d D U . . .
H84A H 0.315297 0.491364 0.001242 0.254 Uiso 1 1 calc R U . . .
H84B H 0.271975 0.456752 0.032117 0.254 Uiso 1 1 calc R U . . .
C85 C 0.3093(19) 0.4253(8) -0.0206(8) 0.193(7) Uani 1 1 d D U . . .
H85A H 0.262586 0.435278 -0.041786 0.231 Uiso 1 1 calc R U . . .
H85B H 0.370694 0.420814 -0.032438 0.231 Uiso 1 1 calc R U . . .
C86 C 0.267(2) 0.3462(8) -0.0297(7) 0.200(8) Uani 1 1 d D . . . .
H86A H 0.327991 0.333487 -0.036413 0.240 Uiso 1 1 calc R U . . .
H86B H 0.228500 0.353687 -0.054381 0.240 Uiso 1 1 calc R U . . .
C87 C 0.2137(16) 0.3150(8) -0.0031(8) 0.193(6) Uani 1 1 d D U . . .
H87A H 0.166157 0.332533 0.010524 0.231 Uiso 1 1 calc R U . . .
H87B H 0.179375 0.292417 -0.019887 0.231 Uiso 1 1 calc R U . . .
C88 C 0.6181(18) 0.4083(9) 0.1172(8) 0.218(8) Uani 1 1 d D . . . .
H88A H 0.600457 0.387027 0.137894 0.262 Uiso 1 1 calc R U . . .
H88B H 0.667384 0.428768 0.128741 0.262 Uiso 1 1 calc R U . . .
C89 C 0.6529(18) 0.3837(8) 0.0817(8) 0.204(9) Uani 1 1 d D . . . .
H89A H 0.644904 0.402192 0.057394 0.245 Uiso 1 1 calc R U . . .
H89B H 0.720411 0.375551 0.086206 0.245 Uiso 1 1 calc R U . . .
C90 C 0.6266(15) 0.3168(6) 0.0497(6) 0.138(5) Uani 1 1 d D . . . .
H90A H 0.694539 0.310105 0.055322 0.165 Uiso 1 1 calc R U . . .
H90B H 0.618986 0.331366 0.023401 0.165 Uiso 1 1 calc R U . . .
C91 C 0.5709(12) 0.2742(7) 0.0492(6) 0.141(5) Uani 1 1 d D . . . .
H91A H 0.599746 0.250920 0.032934 0.169 Uiso 1 1 calc R U . . .
H91B H 0.563933 0.262550 0.076257 0.169 Uiso 1 1 calc R U . . .
C92 C 0.4278(16) 0.2510(8) 0.0314(9) 0.206(10) Uani 1 1 d D . . . .
H92A H 0.415313 0.242520 0.058965 0.247 Uiso 1 1 calc R U . . .
H92B H 0.459799 0.225691 0.019008 0.247 Uiso 1 1 calc R U . . .
C93 C 0.3369(18) 0.2617(9) 0.0083(7) 0.198(6) Uani 1 1 d D . . . .
H93A H 0.352042 0.274505 -0.017507 0.237 Uiso 1 1 calc R U . . .
H93B H 0.302358 0.233360 0.002855 0.237 Uiso 1 1 calc R U . . .
C94 C 1.2316(10) 0.3325(4) 0.6217(4) 0.151(6) Uani 1 1 d DG . . . .
C99 C 1.3242(9) 0.3411(4) 0.6128(4) 0.148(6) Uani 1 1 d DG . . . .
H99 H 1.374420 0.336614 0.632357 0.178 Uiso 1 1 calc R U . . .
C98 C 1.3433(9) 0.3564(4) 0.5753(5) 0.156(7) Uani 1 1 d G . . . .
H98 H 1.406636 0.362368 0.569201 0.187 Uiso 1 1 calc R U . . .
C97 C 1.2699(13) 0.3631(4) 0.5466(4) 0.152(6) Uani 1 1 d G . . . .
H97 H 1.282939 0.373530 0.521001 0.182 Uiso 1 1 calc R U . . .
C96 C 1.1772(10) 0.3544(5) 0.5555(4) 0.174(7) Uani 1 1 d G U . . .
H96 H 1.127025 0.358937 0.535956 0.209 Uiso 1 1 calc R U . . .
C95 C 1.1581(8) 0.3391(5) 0.5930(5) 0.156(6) Uani 1 1 d DG . . . .
H95 H 1.094807 0.333183 0.599112 0.187 Uiso 1 1 calc R U . . .
C100 C 1.2128(15) 0.3143(8) 0.6602(5) 0.194(10) Uani 1 1 d D . . . .
H10D H 1.200703 0.282149 0.657788 0.291 Uiso 1 1 calc R U . . .
H10E H 1.157384 0.329123 0.670153 0.291 Uiso 1 1 calc R U . . .
H10F H 1.267717 0.319341 0.678821 0.291 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 21 0.0212
2 0 -1 0.2046
1 0 -1 0.2033
-1 0 0 0.2014
-2 -1 2 0.1890
0 1 0 0.0399
0 -1 0 0.0191
-1 0 -22 0.0332
2 16 12 0.0210
0 2 -1 0.0286
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 K1 179.09(3) . . ?
O1 U1 U2 39.8(4) . . ?
O1 U1 K1 140.4(4) . . ?
O1 U1 O3 92.5(4) . . ?
O1 U1 O7 115.5(5) . . ?
O1 U1 O11 155.9(5) . . ?
O2 U1 U2 39.8(6) . . ?
O2 U1 K1 141.0(6) . . ?
O2 U1 O3 111.5(8) . . ?
O2 U1 O7 161.8(7) . . ?
O2 U1 O11 95.2(7) . . ?
O2 U1 N3 74.4(11) . . ?
O2 U1 N4 74.1(9) . . ?
O3 U1 U2 128.08(18) . . ?
O3 U1 K1 52.53(18) . . ?
O7 U1 U2 126.30(17) . . ?
O7 U1 K1 52.81(17) . . ?
O7 U1 O3 86.5(2) . . ?
O11 U1 U2 127.57(19) . . ?
O11 U1 K1 52.73(19) . . ?
O11 U1 O3 86.2(3) . . ?
O11 U1 O7 88.5(2) . . ?
N1 U1 U2 38.0(5) . . ?
N1 U1 K1 142.4(5) . . ?
N1 U1 O1 73.7(6) . . ?
N1 U1 O3 133.1(6) . . ?
N1 U1 O7 140.1(6) . . ?
N1 U1 O11 89.7(5) . . ?
N2 U1 U2 40.0(4) . . ?
N2 U1 K1 139.4(4) . . ?
N2 U1 O1 75.8(6) . . ?
N2 U1 O3 168.0(5) . . ?
N2 U1 O7 100.9(5) . . ?
N2 U1 O11 103.3(5) . . ?
N2 U1 N1 41.2(6) . . ?
N3 U1 U2 42.0(9) . . ?
N3 U1 K1 137.8(9) . . ?
N3 U1 O3 100.0(8) . . ?
N3 U1 O7 100.5(8) . . ?
N3 U1 O11 169.3(9) . . ?
N3 U1 N4 40.6(7) . . ?
N4 U1 U2 35.8(7) . . ?
N4 U1 K1 143.3(7) . . ?
N4 U1 O3 139.1(7) . . ?
N4 U1 O7 90.6(7) . . ?
N4 U1 O11 134.6(7) . . ?
U1 U2 K2 176.17(5) . . ?
O1 U2 U1 40.2(4) . . ?
O1 U2 K2 140.2(4) . . ?
O1 U2 O15 166.3(4) . . ?
O1 U2 O19 103.0(5) . . ?
O1 U2 O23 99.0(5) . . ?
O1 U2 N2 75.4(6) . . ?
O2 U2 U1 38.3(6) . . ?
O2 U2 K2 137.9(6) . . ?
O2 U2 O15 112.4(8) . . ?
O2 U2 O19 90.2(7) . . ?
O2 U2 O23 160.4(8) . . ?
O2 U2 N3 70.8(11) . . ?
O15 U2 U1 127.4(2) . . ?
O15 U2 K2 52.7(2) . . ?
O19 U2 U1 122.1(2) . . ?
O19 U2 K2 54.6(2) . . ?
O19 U2 O15 89.2(3) . . ?
O19 U2 O23 89.4(3) . . ?
O19 U2 N3 118.1(7) . . ?
O23 U2 U1 129.3(2) . . ?
O23 U2 K2 54.0(2) . . ?
O23 U2 O15 87.1(3) . . ?
O23 U2 N3 92.2(9) . . ?
N1 U2 U1 39.5(5) . . ?
N1 U2 K2 137.8(5) . . ?
N1 U2 O1 75.5(7) . . ?
N1 U2 O15 95.5(6) . . ?
N1 U2 O19 105.5(6) . . ?
N1 U2 O23 164.9(6) . . ?
N1 U2 N2 41.5(6) . . ?
N2 U2 U1 39.2(4) . . ?
N2 U2 K2 142.3(4) . . ?
N2 U2 O15 90.9(5) . . ?
N2 U2 O19 146.8(5) . . ?
N2 U2 O23 123.7(5) . . ?
N3 U2 U1 39.4(8) . . ?
N3 U2 K2 142.7(8) . . ?
N3 U2 O15 152.6(7) . . ?
N4 U2 U1 41.2(7) . . ?
N4 U2 K2 142.5(7) . . ?
N4 U2 O2 77.9(10) . . ?
N4 U2 O15 111.3(7) . . ?
N4 U2 O19 159.0(7) . . ?
N4 U2 O23 96.0(8) . . ?
N4 U2 N3 41.5(7) . . ?
Si1 K1 U1 66.68(7) . . ?
Si1 K1 Si2 106.27(9) . . ?
Si2 K1 U1 66.54(6) . . ?
Si3 K1 U1 67.03(7) . . ?
Si3 K1 Si1 105.38(9) . . ?
Si3 K1 Si2 104.67(9) . . ?
O3 K1 U1 39.94(14) . . ?
O3 K1 Si1 26.81(15) . . ?
O3 K1 Si2 91.28(15) . . ?
O3 K1 Si3 88.38(18) . . ?
O3 K1 O7 66.83(19) . . ?
O3 K1 O11 66.6(2) . . ?
O6 K1 U1 94.92(18) . . ?
O6 K1 Si1 28.26(17) . . ?
O6 K1 Si2 119.45(19) . . ?
O6 K1 Si3 120.41(18) . . ?
O6 K1 O3 55.1(2) . . ?
O6 K1 O7 109.7(2) . . ?
O6 K1 O9 125.3(2) . . ?
O6 K1 O11 113.8(2) . . ?
O7 K1 U1 39.49(13) . . ?
O7 K1 Si1 87.47(16) . . ?
O7 K1 Si2 27.30(14) . . ?
O7 K1 Si3 91.35(17) . . ?
O9 K1 U1 93.92(16) . . ?
O9 K1 Si1 125.51(18) . . ?
O9 K1 Si2 27.98(16) . . ?
O9 K1 Si3 112.74(18) . . ?
O9 K1 O3 117.5(2) . . ?
O9 K1 O7 55.2(2) . . ?
O9 K1 O11 106.8(2) . . ?
O11 K1 U1 39.49(15) . . ?
O11 K1 Si1 89.73(16) . . ?
O11 K1 Si2 87.93(15) . . ?
O11 K1 Si3 27.56(15) . . ?
O11 K1 O7 67.8(2) . . ?
O14 K1 U1 95.17(18) . . ?
O14 K1 Si1 118.67(17) . . ?
O14 K1 Si2 119.19(18) . . ?
O14 K1 Si3 28.15(17) . . ?
O14 K1 O3 110.8(2) . . ?
O14 K1 O6 119.5(2) . . ?
O14 K1 O7 115.3(2) . . ?
O14 K1 O9 113.2(2) . . ?
O14 K1 O11 55.7(2) . . ?
Si4 K2 U2 66.27(9) . . ?
Si4 K2 Si5 105.47(12) . . ?
Si5 K2 U2 65.48(8) . . ?
Si6 K2 U2 66.38(9) . . ?
Si6 K2 Si4 105.26(13) . . ?
Si6 K2 Si5 103.16(13) . . ?
O15 K2 U2 39.70(18) . . ?
O15 K2 Si4 26.62(18) . . ?
O15 K2 Si5 88.02(19) . . ?
O15 K2 Si6 90.3(2) . . ?
O15 K2 O19 67.1(2) . . ?
O15 K2 O23 66.4(3) . . ?
O18 K2 U2 94.4(2) . . ?
O18 K2 Si4 28.18(19) . . ?
O18 K2 Si5 121.6(2) . . ?
O18 K2 Si6 118.2(2) . . ?
O18 K2 O15 54.8(3) . . ?
O18 K2 O19 114.8(3) . . ?
O18 K2 O23 109.0(3) . . ?
O19 K2 U2 38.96(16) . . ?
O19 K2 Si4 90.3(2) . . ?
O19 K2 Si5 26.57(16) . . ?
O19 K2 Si6 86.7(2) . . ?
O21 K2 U2 93.34(19) . . ?
O21 K2 Si4 118.8(2) . . ?
O21 K2 Si5 27.89(18) . . ?
O21 K2 Si6 118.2(2) . . ?
O21 K2 O15 110.2(3) . . ?
O21 K2 O18 121.2(3) . . ?
O21 K2 O19 54.5(2) . . ?
O21 K2 O23 113.2(3) . . ?
O23 K2 U2 39.43(17) . . ?
O23 K2 Si4 87.0(2) . . ?
O23 K2 Si5 89.28(19) . . ?
O23 K2 Si6 27.12(18) . . ?
O23 K2 O19 66.4(2) . . ?
O26 K2 U2 94.1(2) . . ?
O26 K2 Si4 126.0(2) . . ?
O26 K2 Si5 110.7(2) . . ?
O26 K2 Si6 28.7(2) . . ?
O26 K2 O15 117.6(3) . . ?
O26 K2 O18 125.6(3) . . ?
O26 K2 O19 104.9(3) . . ?
O26 K2 O21 111.7(3) . . ?
O26 K2 O23 55.6(3) . . ?
O3 Si1 K1 54.8(3) . . ?
O3 Si1 O4 115.4(4) . . ?
O3 Si1 O5 115.9(4) . . ?
O3 Si1 O6 105.1(4) . . ?
O4 Si1 K1 129.4(3) . . ?
O4 Si1 O6 109.7(4) . . ?
O5 Si1 K1 123.5(3) . . ?
O5 Si1 O4 105.6(4) . . ?
O5 Si1 O6 104.5(5) . . ?
O6 Si1 K1 50.3(3) . . ?
O7 Si2 K1 55.1(3) . . ?
O7 Si2 O8 115.9(4) . . ?
O7 Si2 O9 105.6(4) . . ?
O7 Si2 O10 114.6(4) . . ?
O8 Si2 K1 128.6(3) . . ?
O8 Si2 O9 105.0(4) . . ?
O8 Si2 O10 105.1(4) . . ?
O9 Si2 K1 50.7(2) . . ?
O10 Si2 K1 125.0(3) . . ?
O10 Si2 O9 110.3(4) . . ?
O11 Si3 K1 55.5(3) . . ?
O11 Si3 O12 116.1(4) . . ?
O11 Si3 O13 114.3(4) . . ?
O11 Si3 O14 105.0(4) . . ?
O12 Si3 K1 124.2(3) . . ?
O12 Si3 O14 104.7(4) . . ?
O13 Si3 K1 128.8(3) . . ?
O13 Si3 O12 105.6(4) . . ?
O13 Si3 O14 110.6(4) . . ?
O14 Si3 K1 49.5(3) . . ?
O15 Si4 K2 53.0(3) . . ?
O15 Si4 O16 114.4(6) . . ?
O15 Si4 O17 115.0(5) . . ?
O15 Si4 O18 105.0(5) . . ?
O16 Si4 K2 124.5(4) . . ?
O16 Si4 O18 105.9(5) . . ?
O17 Si4 K2 130.0(4) . . ?
O17 Si4 O16 105.0(6) . . ?
O17 Si4 O18 111.3(5) . . ?
O18 Si4 K2 52.1(4) . . ?
O19 Si5 K2 54.9(3) . . ?
O19 Si5 O20 116.3(5) . . ?
O19 Si5 O21 105.9(5) . . ?
O19 Si5 O22 115.3(6) . . ?
O20 Si5 K2 123.3(4) . . ?
O20 Si5 O21 103.2(5) . . ?
O21 Si5 K2 51.0(3) . . ?
O22 Si5 K2 129.5(4) . . ?
O22 Si5 O20 105.7(5) . . ?
O22 Si5 O21 109.8(5) . . ?
O23 Si6 K2 55.3(3) . . ?
O23 Si6 O24 115.7(6) . . ?
O23 Si6 O25 116.0(6) . . ?
O23 Si6 O26 106.7(5) . . ?
O24 Si6 K2 122.2(5) . . ?
O24 Si6 O25 105.3(6) . . ?
O24 Si6 O26 108.5(5) . . ?
O25 Si6 K2 130.8(5) . . ?
O25 Si6 O26 103.8(7) . . ?
O26 Si6 K2 52.1(4) . . ?
U2 O1 U1 100.0(6) . . ?
U1 O2 U2 101.8(10) . . ?
U1 O3 K1 87.5(2) . . ?
Si1 O3 U1 172.3(5) . . ?
Si1 O3 K1 98.3(3) . . ?
C1 O4 Si1 130.6(8) . . ?
C5 O5 Si1 132.1(8) . . ?
Si1 O6 K1 101.5(3) . . ?
C12 O6 K1 126.8(7) . . ?
C12 O6 Si1 131.0(8) . . ?
U1 O7 K1 87.70(19) . . ?
Si2 O7 U1 169.1(5) . . ?
Si2 O7 K1 97.6(3) . . ?
C16 O8 Si2 131.6(8) . . ?
Si2 O9 K1 101.3(3) . . ?
C20 O9 K1 126.1(6) . . ?
C20 O9 Si2 132.5(7) . . ?
C24 O10 Si2 130.3(7) . . ?
U1 O11 K1 87.8(2) . . ?
Si3 O11 U1 174.6(4) . . ?
Si3 O11 K1 97.0(3) . . ?
C28 O12 Si3 133.7(7) . . ?
C32 O13 Si3 129.9(8) . . ?
Si3 O14 K1 102.3(4) . . ?
C36 O14 K1 124.9(7) . . ?
C36 O14 Si3 132.0(8) . . ?
U2 O15 K2 87.6(3) . . ?
Si4 O15 U2 170.9(6) . . ?
Si4 O15 K2 100.4(4) . . ?
C40 O16 Si4 130.1(10) . . ?
C44 O17 Si4 129.6(9) . . ?
Si4 O18 K2 99.7(4) . . ?
C48 O18 K2 127.8(10) . . ?
C48 O18 Si4 131.7(11) . . ?
U2 O19 K2 86.5(3) . . ?
Si5 O19 U2 173.4(5) . . ?
Si5 O19 K2 98.6(4) . . ?
C52 O20 Si5 132.4(11) . . ?
Si5 O21 K2 101.1(4) . . ?
C56 O21 K2 123.4(8) . . ?
C56 O21 Si5 133.0(8) . . ?
C60 O22 Si5 130.1(10) . . ?
U2 O23 K2 86.6(3) . . ?
Si6 O23 U2 170.9(6) . . ?
Si6 O23 K2 97.6(4) . . ?
C64 O24 Si6 131.7(9) . . ?
C68 O25 Si6 127.3(12) . . ?
Si6 O26 K2 99.3(4) . . ?
C72 O26 K2 128.5(10) . . ?
C72 O26 Si6 132.2(11) . . ?
U2 N1 U1 102.5(8) . . ?
N2 N1 U1 68.4(9) . . ?
N2 N1 U2 72.0(10) . . ?
U1 N2 U2 100.8(6) . . ?
N1 N2 U1 70.4(9) . . ?
N1 N2 U2 66.5(9) . . ?
U1 N3 U2 98.6(13) . . ?
N4 N3 U1 73.7(16) . . ?
N4 N3 U2 60.4(15) . . ?
U2 N4 U1 102.9(10) . . ?
N3 N4 U1 65.7(15) . . ?
N3 N4 U2 78.1(16) . . ?
O4 C1 C2 111.2(10) . . ?
O4 C1 C3 105.0(11) . . ?
O4 C1 C4 106.9(10) . . ?
C3 C1 C2 110.7(11) . . ?
C4 C1 C2 110.3(12) . . ?
C4 C1 C3 112.7(11) . . ?
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 . . ?
O5 C5 C6 105.3(13) . . ?
O5 C5 C7 119.7(17) . . ?
O5 C5 C8 106.7(16) . . ?
O5 C5 C9 112.3(14) . . ?
O5 C5 C10 95.3(14) . . ?
O5 C5 C11 111.4(15) . . ?
C7 C5 C6 108.4(13) . . ?
C7 C5 C8 110.0(13) . . ?
C8 C5 C6 105.9(12) . . ?
C9 C5 C10 108.7(11) . . ?
C11 C5 C9 115.4(13) . . ?
C11 C5 C10 111.8(12) . . ?
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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C13 107.0(12) . . ?
O6 C12 C14 109.9(11) . . ?
O6 C12 C15 110.5(11) . . ?
C13 C12 C15 107.3(12) . . ?
C14 C12 C13 109.9(14) . . ?
C14 C12 C15 112.1(14) . . ?
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 . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 C17 105.0(10) . . ?
O8 C16 C18 105.2(10) . . ?
O8 C16 C19 110.0(9) . . ?
C18 C16 C17 112.9(10) . . ?
C19 C16 C17 111.4(11) . . ?
C19 C16 C18 111.9(11) . . ?
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 . . ?
O9 C20 C21 108.8(11) . . ?
O9 C20 C22 113.7(12) . . ?
O9 C20 C23 107.2(9) . . ?
C22 C20 C21 106.4(12) . . ?
C22 C20 C23 112.4(13) . . ?
C23 C20 C21 108.1(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 C25 106.0(10) . . ?
O10 C24 C26 112.5(11) . . ?
O10 C24 C27 106.1(11) . . ?
C25 C24 C27 112.3(12) . . ?
C26 C24 C25 110.5(12) . . ?
C26 C24 C27 109.4(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C29 105.3(11) . . ?
O12 C28 C30 110.7(9) . . ?
O12 C28 C31 106.5(11) . . ?
C30 C28 C29 110.8(13) . . ?
C30 C28 C31 112.0(13) . . ?
C31 C28 C29 111.3(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 C33 105.7(10) . . ?
O13 C32 C34 108.1(10) . . ?
O13 C32 C35 111.1(10) . . ?
C33 C32 C34 111.1(12) . . ?
C33 C32 C35 109.6(11) . . ?
C34 C32 C35 111.1(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 106.9(10) . . ?
O14 C36 C38 106.3(11) . . ?
O14 C36 C39 111.4(12) . . ?
C37 C36 C38 109.8(14) . . ?
C37 C36 C39 112.2(13) . . ?
C39 C36 C38 110.1(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O16 C40 C41 112.0(15) . . ?
O16 C40 C42 108.6(17) . . ?
O16 C40 C43 104.7(15) . . ?
C42 C40 C41 108.1(19) . . ?
C42 C40 C43 108.8(17) . . ?
C43 C40 C41 114.4(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O17 C44 C45 104.6(12) . . ?
O17 C44 C46 106.3(12) . . ?
O17 C44 C47 110.5(13) . . ?
C45 C44 C46 108.0(14) . . ?
C47 C44 C45 112.9(15) . . ?
C47 C44 C46 114.0(14) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O18 C48 C49 113.1(14) . . ?
O18 C48 C50 107.6(15) . . ?
O18 C48 C51 111.3(14) . . ?
C50 C48 C49 110.7(16) . . ?
C51 C48 C49 105.7(16) . . ?
C51 C48 C50 108.4(16) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O20 C52 C53 110.5(13) . . ?
O20 C52 C54 108.4(16) . . ?
O20 C52 C55 112.4(15) . . ?
C53 C52 C55 103.4(18) . . ?
C54 C52 C53 110.9(18) . . ?
C54 C52 C55 111.1(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O21 C56 C57 109.8(13) . . ?
O21 C56 C58 110.0(14) . . ?
O21 C56 C59 106.1(11) . . ?
C58 C56 C57 110.5(13) . . ?
C59 C56 C57 110.8(15) . . ?
C59 C56 C58 109.6(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O22 C60 C61 108.9(15) . . ?
O22 C60 C62 106.7(15) . . ?
O22 C60 C63 112.4(15) . . ?
C61 C60 C62 107.9(16) . . ?
C61 C60 C63 111.4(17) . . ?
C62 C60 C63 109.4(16) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O24 C64 C65 105.4(14) . . ?
O24 C64 C66 112.8(13) . . ?
O24 C64 C67 104.9(14) . . ?
C65 C64 C67 112.8(14) . . ?
C66 C64 C65 108.3(16) . . ?
C66 C64 C67 112.4(16) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O25 C68 C69 117.1(19) . . ?
O25 C68 C70 102.6(18) . . ?
O25 C68 C71 103.4(17) . . ?
C69 C68 C71 108.8(14) . . ?
C70 C68 C69 113.9(15) . . ?
C70 C68 C71 110.3(14) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O26 C72 C73 107.4(13) . . ?
O26 C72 C74 104.8(14) . . ?
O26 C72 C75 112.8(14) . . ?
C73 C72 C74 108.1(15) . . ?
C75 C72 C73 114.3(17) . . ?
C75 C72 C74 108.9(14) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O27 K3 O29 89.9(6) . . ?
O27 K3 O30 120.5(6) . . ?
O27 K3 O31 97.3(5) . . ?
O27 K3 N5 57.8(6) . . ?
O27 K3 N6 126.2(6) . . ?
O27 K3 C79 42.1(6) . . ?
O28 K3 O27 63.2(6) . . ?
O28 K3 O29 130.7(6) . . ?
O28 K3 O30 97.5(5) . . ?
O28 K3 O31 125.3(5) . . ?
O28 K3 O32 106.1(5) . . ?
O28 K3 N5 120.2(6) . . ?
O28 K3 N6 63.5(6) . . ?
O28 K3 C79 21.8(4) . . ?
O29 K3 N5 59.5(6) . . ?
O29 K3 N6 120.4(6) . . ?
O29 K3 C79 115.4(6) . . ?
O30 K3 O29 60.0(6) . . ?
O30 K3 O31 133.3(5) . . ?
O30 K3 N5 119.5(6) . . ?
O30 K3 N6 60.8(5) . . ?
O30 K3 C79 103.4(6) . . ?
O31 K3 O29 96.8(5) . . ?
O31 K3 N5 57.3(5) . . ?
O31 K3 N6 119.0(5) . . ?
O31 K3 C79 123.3(5) . . ?
O32 K3 O27 142.5(6) . . ?
O32 K3 O29 118.5(6) . . ?
O32 K3 O30 95.8(5) . . ?
O32 K3 O31 58.0(5) . . ?
O32 K3 N5 114.1(6) . . ?
O32 K3 N6 61.8(6) . . ?
O32 K3 C79 125.3(6) . . ?
N5 K3 C79 99.9(6) . . ?
N6 K3 N5 175.6(6) . . ?
N6 K3 C79 84.1(6) . . ?
C77 O27 K3 112.3(17) . . ?
C78 O27 K3 111.1(16) . . ?
C78 O27 C77 109(2) . . ?
C79 O28 K3 110.3(16) . . ?
C79 O28 C80 123(2) . . ?
C80 O28 K3 113.6(16) . . ?
C83 O29 K3 114.1(17) . . ?
C83 O29 C84 115(2) . . ?
C84 O29 K3 105.2(17) . . ?
C85 O30 K3 110.1(15) . . ?
C85 O30 C86 118(2) . . ?
C86 O30 K3 110.7(15) . . ?
C89 O31 K3 115.3(16) . . ?
C90 O31 K3 110.1(13) . . ?
C90 O31 C89 111.2(18) . . ?
C91 O32 K3 118.4(13) . . ?
C91 O32 C92 103.3(18) . . ?
C92 O32 K3 111.6(15) . . ?
C76 N5 K3 107.4(19) . . ?
C76 N5 C82 107.5(17) . . ?
C82 N5 K3 109.0(17) . . ?
C88 N5 K3 105.7(17) . . ?
C88 N5 C76 108.6(17) . . ?
C88 N5 C82 118(3) . . ?
C81 N6 K3 107.4(15) . . ?
C81 N6 C87 112(2) . . ?
C87 N6 K3 105.7(15) . . ?
C93 N6 K3 106.6(16) . . ?
C93 N6 C81 114.0(17) . . ?
C93 N6 C87 110.3(16) . . ?
N5 C76 H76A 110.3 . . ?
N5 C76 H76B 110.3 . . ?
N5 C76 C77 107(2) . . ?
H76A C76 H76B 108.5 . . ?
C77 C76 H76A 110.3 . . ?
C77 C76 H76B 110.3 . . ?
O27 C77 C76 104(3) . . ?
O27 C77 H77A 110.9 . . ?
O27 C77 H77B 110.9 . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
H77A C77 H77B 109.0 . . ?
O27 C78 H78A 109.7 . . ?
O27 C78 H78B 109.7 . . ?
O27 C78 C79 110(2) . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
K3 C79 H79A 153.4 . . ?
K3 C79 H79B 92.9 . . ?
O28 C79 K3 48.0(12) . . ?
O28 C79 C78 118(2) . . ?
O28 C79 H79A 107.8 . . ?
O28 C79 H79B 107.8 . . ?
C78 C79 K3 81.3(15) . . ?
C78 C79 H79A 107.8 . . ?
C78 C79 H79B 107.8 . . ?
H79A C79 H79B 107.2 . . ?
O28 C80 H80A 108.6 . . ?
O28 C80 H80B 108.6 . . ?
O28 C80 C81 115(2) . . ?
H80A C80 H80B 107.6 . . ?
C81 C80 H80A 108.6 . . ?
C81 C80 H80B 108.6 . . ?
N6 C81 C80 114(2) . . ?
N6 C81 H81A 108.8 . . ?
N6 C81 H81B 108.8 . . ?
C80 C81 H81A 108.8 . . ?
C80 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
N5 C82 H82A 109.7 . . ?
N5 C82 H82B 109.7 . . ?
N5 C82 C83 110(2) . . ?
H82A C82 H82B 108.2 . . ?
C83 C82 H82A 109.7 . . ?
C83 C82 H82B 109.7 . . ?
O29 C83 C82 112(2) . . ?
O29 C83 H83A 109.3 . . ?
O29 C83 H83B 109.3 . . ?
C82 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
H83A C83 H83B 107.9 . . ?
O29 C84 H84A 112.0 . . ?
O29 C84 H84B 112.0 . . ?
O29 C84 C85 99(2) . . ?
H84A C84 H84B 109.6 . . ?
C85 C84 H84A 112.0 . . ?
C85 C84 H84B 112.0 . . ?
O30 C85 C84 109(2) . . ?
O30 C85 H85A 109.9 . . ?
O30 C85 H85B 109.9 . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O30 C86 H86A 111.8 . . ?
O30 C86 H86B 111.8 . . ?
O30 C86 C87 100(2) . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86A 111.8 . . ?
C87 C86 H86B 111.8 . . ?
N6 C87 C86 114(2) . . ?
N6 C87 H87A 108.8 . . ?
N6 C87 H87B 108.8 . . ?
C86 C87 H87A 108.8 . . ?
C86 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
N5 C88 H88A 110.8 . . ?
N5 C88 H88B 110.8 . . ?
N5 C88 C89 105(2) . . ?
H88A C88 H88B 108.9 . . ?
C89 C88 H88A 110.8 . . ?
C89 C88 H88B 110.8 . . ?
O31 C89 C88 104(2) . . ?
O31 C89 H89A 110.9 . . ?
O31 C89 H89B 110.9 . . ?
C88 C89 H89A 110.9 . . ?
C88 C89 H89B 110.9 . . ?
H89A C89 H89B 109.0 . . ?
O31 C90 H90A 109.5 . . ?
O31 C90 H90B 109.5 . . ?
O31 C90 C91 110.7(17) . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
O32 C91 C90 100.3(17) . . ?
O32 C91 H91A 111.7 . . ?
O32 C91 H91B 111.7 . . ?
C90 C91 H91A 111.7 . . ?
C90 C91 H91B 111.7 . . ?
H91A C91 H91B 109.5 . . ?
O32 C92 H92A 110.1 . . ?
O32 C92 H92B 110.1 . . ?
O32 C92 C93 108(2) . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 H92A 110.1 . . ?
C93 C92 H92B 110.1 . . ?
N6 C93 C92 116(2) . . ?
N6 C93 H93A 108.3 . . ?
N6 C93 H93B 108.3 . . ?
C92 C93 H93A 108.3 . . ?
C92 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C99 C94 C95 120.0 . . ?
C99 C94 C100 119.5(10) . . ?
C95 C94 C100 120.4(10) . . ?
C94 C99 H99 120.0 . . ?
C94 C99 C98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C100 H10D 109.5 . . ?
C94 C100 H10E 109.5 . . ?
C94 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 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 U2 3.3356(5) . ?
U1 K1 3.561(2) . ?
U1 O1 2.186(14) . ?
U1 O2 2.11(2) . ?
U1 O3 2.288(7) . ?
U1 O7 2.266(6) . ?
U1 O11 2.266(7) . ?
U1 N1 2.175(18) . ?
U1 N2 2.146(15) . ?
U1 N3 2.14(3) . ?
U1 N4 2.25(2) . ?
U2 K2 3.532(3) . ?
U2 O1 2.168(14) . ?
U2 O2 2.18(2) . ?
U2 O15 2.258(9) . ?
U2 O19 2.225(8) . ?
U2 O23 2.248(8) . ?
U2 N1 2.103(18) . ?
U2 N2 2.181(16) . ?
U2 N3 2.26(3) . ?
U2 N4 2.00(3) . ?
K1 Si1 3.423(4) . ?
K1 Si2 3.432(3) . ?
K1 Si3 3.417(4) . ?
K1 O3 2.829(8) . ?
K1 O6 2.686(8) . ?
K1 O7 2.839(7) . ?
K1 O9 2.708(6) . ?
K1 O11 2.836(8) . ?
K1 O14 2.660(8) . ?
K2 Si4 3.465(6) . ?
K2 Si5 3.486(5) . ?
K2 Si6 3.452(5) . ?
K2 O15 2.812(10) . ?
K2 O18 2.773(10) . ?
K2 O19 2.883(9) . ?
K2 O21 2.762(9) . ?
K2 O23 2.862(9) . ?
K2 O26 2.759(10) . ?
Si1 O3 1.561(7) . ?
Si1 O4 1.635(7) . ?
Si1 O5 1.615(9) . ?
Si1 O6 1.654(8) . ?
Si2 O7 1.588(6) . ?
Si2 O8 1.611(7) . ?
Si2 O9 1.642(8) . ?
Si2 O10 1.627(8) . ?
Si3 O11 1.593(8) . ?
Si3 O12 1.621(7) . ?
Si3 O13 1.620(8) . ?
Si3 O14 1.650(8) . ?
Si4 O15 1.578(9) . ?
Si4 O16 1.637(10) . ?
Si4 O17 1.629(10) . ?
Si4 O18 1.660(10) . ?
Si5 O19 1.577(8) . ?
Si5 O20 1.621(9) . ?
Si5 O21 1.662(9) . ?
Si5 O22 1.600(11) . ?
Si6 O23 1.588(9) . ?
Si6 O24 1.599(10) . ?
Si6 O25 1.603(12) . ?
Si6 O26 1.678(10) . ?
O4 C1 1.451(15) . ?
O5 C5 1.426(15) . ?
O6 C12 1.431(14) . ?
O8 C16 1.464(13) . ?
O9 C20 1.414(13) . ?
O10 C24 1.425(14) . ?
O12 C28 1.446(13) . ?
O13 C32 1.452(13) . ?
O14 C36 1.452(13) . ?
O16 C40 1.418(19) . ?
O17 C44 1.441(15) . ?
O18 C48 1.407(16) . ?
O20 C52 1.418(16) . ?
O21 C56 1.412(15) . ?
O22 C60 1.427(19) . ?
O24 C64 1.486(19) . ?
O25 C68 1.41(2) . ?
O26 C72 1.401(17) . ?
N1 N2 1.52(2) . ?
N3 N4 1.53(2) . ?
C1 C2 1.507(17) . ?
C1 C3 1.507(15) . ?
C1 C4 1.495(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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.562(16) . ?
C5 C7 1.496(16) . ?
C5 C8 1.536(16) . ?
C5 C9 1.529(16) . ?
C5 C10 1.570(16) . ?
C5 C11 1.501(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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.490(19) . ?
C12 C14 1.482(19) . ?
C12 C15 1.530(16) . ?
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 1.526(16) . ?
C16 C18 1.515(14) . ?
C16 C19 1.501(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 . ?
C20 C21 1.490(19) . ?
C20 C22 1.445(17) . ?
C20 C23 1.488(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.519(17) . ?
C24 C26 1.500(15) . ?
C24 C27 1.538(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 C29 1.521(16) . ?
C28 C30 1.481(17) . ?
C28 C31 1.502(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C33 1.492(17) . ?
C32 C34 1.511(17) . ?
C32 C35 1.550(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.473(18) . ?
C36 C38 1.521(17) . ?
C36 C39 1.473(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.52(2) . ?
C40 C42 1.47(2) . ?
C40 C43 1.51(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.52(2) . ?
C44 C46 1.53(2) . ?
C44 C47 1.51(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 C49 1.54(2) . ?
C48 C50 1.47(2) . ?
C48 C51 1.46(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
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 C53 1.45(2) . ?
C52 C54 1.43(2) . ?
C52 C55 1.47(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.54(2) . ?
C56 C58 1.53(2) . ?
C56 C59 1.484(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.46(2) . ?
C60 C62 1.53(2) . ?
C60 C63 1.54(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.51(2) . ?
C64 C66 1.50(2) . ?
C64 C67 1.547(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
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 C69 1.458(17) . ?
C68 C70 1.450(17) . ?
C68 C71 1.497(17) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
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 C73 1.54(2) . ?
C72 C74 1.56(2) . ?
C72 C75 1.496(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
K3 O27 2.843(18) . ?
K3 O28 2.770(17) . ?
K3 O29 2.932(17) . ?
K3 O30 2.867(16) . ?
K3 O31 2.872(15) . ?
K3 O32 2.795(15) . ?
K3 N5 3.10(2) . ?
K3 N6 2.97(2) . ?
K3 C79 3.50(3) . ?
O27 C77 1.409(15) . ?
O27 C78 1.395(14) . ?
O28 C79 1.384(14) . ?
O28 C80 1.402(14) . ?
O29 C83 1.413(15) . ?
O29 C84 1.438(14) . ?
O30 C85 1.431(14) . ?
O30 C86 1.438(14) . ?
O31 C89 1.390(14) . ?
O31 C90 1.387(13) . ?
O32 C91 1.395(14) . ?
O32 C92 1.399(14) . ?
N5 C76 1.441(16) . ?
N5 C82 1.475(16) . ?
N5 C88 1.441(16) . ?
N6 C81 1.458(15) . ?
N6 C87 1.472(16) . ?
N6 C93 1.428(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.497(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.489(16) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.520(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.531(16) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.526(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.516(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.501(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.498(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C99 1.3900 . ?
C94 C95 1.3900 . ?
C94 C100 1.452(11) . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 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
U1 N1 N2 U2 111.9(6) . . . . ?
U1 N3 N4 U2 -110.3(10) . . . . ?
U2 N1 N2 U1 -111.9(6) . . . . ?
U2 N3 N4 U1 110.3(10) . . . . ?
K1 Si1 O4 C1 25.9(12) . . . . ?
K1 Si1 O5 C5 -134.6(8) . . . . ?
K1 Si1 O6 C12 -170.7(12) . . . . ?
K1 Si2 O7 U1 119(2) . . . . ?
K1 Si2 O8 C16 -137.9(8) . . . . ?
K1 Si2 O9 C20 -176.6(12) . . . . ?
K1 Si2 O10 C24 25.4(12) . . . . ?
K1 Si3 O12 C28 -139.6(10) . . . . ?
K1 Si3 O13 C32 28.9(12) . . . . ?
K1 Si3 O14 C36 -170.0(11) . . . . ?
K1 O6 C12 C13 34.7(14) . . . . ?
K1 O6 C12 C14 -84.6(14) . . . . ?
K1 O6 C12 C15 151.1(10) . . . . ?
K1 O9 C20 C21 -87.7(11) . . . . ?
K1 O9 C20 C22 153.9(10) . . . . ?
K1 O9 C20 C23 29.0(15) . . . . ?
K1 O14 C36 C37 31.1(14) . . . . ?
K1 O14 C36 C38 -86.1(12) . . . . ?
K1 O14 C36 C39 154.0(9) . . . . ?
K2 Si4 O16 C40 -130.7(14) . . . . ?
K2 Si4 O17 C44 24.7(14) . . . . ?
K2 Si4 O18 C48 -170.6(14) . . . . ?
K2 Si5 O20 C52 -140.8(12) . . . . ?
K2 Si5 O21 C56 -161.6(16) . . . . ?
K2 Si5 O22 C60 30.1(16) . . . . ?
K2 Si6 O24 C64 32.7(15) . . . . ?
K2 Si6 O25 C68 -142.4(12) . . . . ?
K2 Si6 O26 C72 179.4(15) . . . . ?
K2 O18 C48 C49 158.7(11) . . . . ?
K2 O18 C48 C50 36.1(19) . . . . ?
K2 O18 C48 C51 -82.5(18) . . . . ?
K2 O21 C56 C57 -82.6(13) . . . . ?
K2 O21 C56 C58 155.6(10) . . . . ?
K2 O21 C56 C59 37.1(18) . . . . ?
K2 O26 C72 C73 -96.1(16) . . . . ?
K2 O26 C72 C74 18.8(18) . . . . ?
K2 O26 C72 C75 137.2(12) . . . . ?
Si1 O4 C1 C2 -36.4(16) . . . . ?
Si1 O4 C1 C3 -156.1(9) . . . . ?
Si1 O4 C1 C4 84.0(13) . . . . ?
Si1 O5 C5 C6 74.5(14) . . . . ?
Si1 O5 C5 C7 -47.7(17) . . . . ?
Si1 O5 C5 C8 -173.3(12) . . . . ?
Si1 O5 C5 C9 11.9(16) . . . . ?
Si1 O5 C5 C10 -100.9(13) . . . . ?
Si1 O5 C5 C11 143.2(14) . . . . ?
Si1 O6 C12 C13 -156.8(9) . . . . ?
Si1 O6 C12 C14 83.9(14) . . . . ?
Si1 O6 C12 C15 -40.3(18) . . . . ?
Si2 O8 C16 C17 144.4(9) . . . . ?
Si2 O8 C16 C18 -96.3(11) . . . . ?
Si2 O8 C16 C19 24.4(14) . . . . ?
Si2 O9 C20 C21 88.1(14) . . . . ?
Si2 O9 C20 C22 -30.2(17) . . . . ?
Si2 O9 C20 C23 -155.1(10) . . . . ?
Si2 O10 C24 C25 -153.1(9) . . . . ?
Si2 O10 C24 C26 -32.2(17) . . . . ?
Si2 O10 C24 C27 87.3(12) . . . . ?
Si3 O12 C28 C29 141.1(10) . . . . ?
Si3 O12 C28 C30 21.3(18) . . . . ?
Si3 O12 C28 C31 -100.7(13) . . . . ?
Si3 O13 C32 C33 -155.4(9) . . . . ?
Si3 O13 C32 C34 85.6(13) . . . . ?
Si3 O13 C32 C35 -36.6(15) . . . . ?
Si3 O14 C36 C37 -160.8(10) . . . . ?
Si3 O14 C36 C38 81.9(14) . . . . ?
Si3 O14 C36 C39 -37.9(15) . . . . ?
Si4 O16 C40 C41 39(2) . . . . ?
Si4 O16 C40 C42 -80(2) . . . . ?
Si4 O16 C40 C43 163.9(13) . . . . ?
Si4 O17 C44 C45 -159.2(11) . . . . ?
Si4 O17 C44 C46 86.7(16) . . . . ?
Si4 O17 C44 C47 -37.4(19) . . . . ?
Si4 O18 C48 C49 -33(2) . . . . ?
Si4 O18 C48 C50 -155.7(12) . . . . ?
Si4 O18 C48 C51 85.7(18) . . . . ?
Si5 O20 C52 C53 43(2) . . . . ?
Si5 O20 C52 C54 165.1(13) . . . . ?
Si5 O20 C52 C55 -72(2) . . . . ?
Si5 O21 C56 C57 75.6(18) . . . . ?
Si5 O21 C56 C58 -46(2) . . . . ?
Si5 O21 C56 C59 -164.7(11) . . . . ?
Si5 O22 C60 C61 85.5(17) . . . . ?
Si5 O22 C60 C62 -158.3(11) . . . . ?
Si5 O22 C60 C63 -38(2) . . . . ?
Si6 O24 C64 C65 80.6(16) . . . . ?
Si6 O24 C64 C66 -37(2) . . . . ?
Si6 O24 C64 C67 -160.1(11) . . . . ?
Si6 O25 C68 C69 29(2) . . . . ?
Si6 O25 C68 C70 154.2(12) . . . . ?
Si6 O25 C68 C71 -91.0(15) . . . . ?
Si6 O26 C72 C73 84.7(17) . . . . ?
Si6 O26 C72 C74 -160.4(10) . . . . ?
Si6 O26 C72 C75 -42(2) . . . . ?
O3 Si1 O4 C1 -38.4(12) . . . . ?
O3 Si1 O5 C5 -71.1(10) . . . . ?
O3 Si1 O6 K1 -0.7(5) . . . . ?
O3 Si1 O6 C12 -171.4(10) . . . . ?
O4 Si1 O3 K1 121.7(4) . . . . ?
O4 Si1 O5 C5 58.1(10) . . . . ?
O4 Si1 O6 K1 -125.4(4) . . . . ?
O4 Si1 O6 C12 63.9(12) . . . . ?
O5 Si1 O3 K1 -114.1(4) . . . . ?
O5 Si1 O4 C1 -167.8(10) . . . . ?
O5 Si1 O6 K1 121.7(3) . . . . ?
O5 Si1 O6 C12 -49.0(11) . . . . ?
O6 Si1 O3 K1 0.7(4) . . . . ?
O6 Si1 O4 C1 80.1(11) . . . . ?
O6 Si1 O5 C5 173.8(9) . . . . ?
O7 Si2 O8 C16 -73.1(10) . . . . ?
O7 Si2 O9 K1 5.1(4) . . . . ?
O7 Si2 O9 C20 -171.5(10) . . . . ?
O7 Si2 O10 C24 -38.0(12) . . . . ?
O8 Si2 O7 U1 -2(3) . . . . ?
O8 Si2 O7 K1 -120.5(4) . . . . ?
O8 Si2 O9 K1 128.0(3) . . . . ?
O8 Si2 O9 C20 -48.6(11) . . . . ?
O8 Si2 O10 C24 -166.3(10) . . . . ?
O9 Si2 O7 U1 114(2) . . . . ?
O9 Si2 O7 K1 -4.8(4) . . . . ?
O9 Si2 O8 C16 170.8(8) . . . . ?
O9 Si2 O10 C24 81.0(11) . . . . ?
O10 Si2 O7 U1 -124(2) . . . . ?
O10 Si2 O7 K1 116.8(4) . . . . ?
O10 Si2 O8 C16 54.4(10) . . . . ?
O10 Si2 O9 K1 -119.2(3) . . . . ?
O10 Si2 O9 C20 64.2(11) . . . . ?
O11 Si3 O12 C28 -75.1(12) . . . . ?
O11 Si3 O13 C32 -35.3(11) . . . . ?
O11 Si3 O14 K1 -0.2(4) . . . . ?
O11 Si3 O14 C36 -170.2(10) . . . . ?
O12 Si3 O11 K1 -115.0(4) . . . . ?
O12 Si3 O13 C32 -164.3(10) . . . . ?
O12 Si3 O14 K1 122.6(4) . . . . ?
O12 Si3 O14 C36 -47.4(11) . . . . ?
O13 Si3 O11 K1 121.6(4) . . . . ?
O13 Si3 O12 C28 52.8(12) . . . . ?
O13 Si3 O14 K1 -124.0(4) . . . . ?
O13 Si3 O14 C36 66.0(10) . . . . ?
O14 Si3 O11 K1 0.2(4) . . . . ?
O14 Si3 O12 C28 169.7(11) . . . . ?
O14 Si3 O13 C32 82.9(10) . . . . ?
O15 Si4 O16 C40 -70.2(16) . . . . ?
O15 Si4 O17 C44 -36.9(14) . . . . ?
O15 Si4 O18 K2 0.3(5) . . . . ?
O15 Si4 O18 C48 -170.3(12) . . . . ?
O16 Si4 O15 K2 -115.9(5) . . . . ?
O16 Si4 O17 C44 -163.5(12) . . . . ?
O16 Si4 O18 K2 121.7(5) . . . . ?
O16 Si4 O18 C48 -48.9(14) . . . . ?
O17 Si4 O15 K2 122.4(5) . . . . ?
O17 Si4 O16 C40 56.9(16) . . . . ?
O17 Si4 O18 K2 -124.8(4) . . . . ?
O17 Si4 O18 C48 64.6(13) . . . . ?
O18 Si4 O15 K2 -0.2(5) . . . . ?
O18 Si4 O16 C40 174.7(14) . . . . ?
O18 Si4 O17 C44 82.4(12) . . . . ?
O19 Si5 O20 C52 -77.2(14) . . . . ?
O19 Si5 O21 K2 -0.2(6) . . . . ?
O19 Si5 O21 C56 -161.8(14) . . . . ?
O19 Si5 O22 C60 -34.1(15) . . . . ?
O20 Si5 O19 K2 -113.6(5) . . . . ?
O20 Si5 O21 K2 122.4(5) . . . . ?
O20 Si5 O21 C56 -39.2(15) . . . . ?
O20 Si5 O22 C60 -164.0(13) . . . . ?
O21 Si5 O19 K2 0.2(5) . . . . ?
O21 Si5 O20 C52 167.4(13) . . . . ?
O21 Si5 O22 C60 85.4(14) . . . . ?
O22 Si5 O19 K2 121.9(5) . . . . ?
O22 Si5 O20 C52 52.1(14) . . . . ?
O22 Si5 O21 K2 -125.3(5) . . . . ?
O22 Si5 O21 C56 73.1(15) . . . . ?
O23 Si6 O24 C64 -31.0(15) . . . . ?
O23 Si6 O25 C68 -77.1(14) . . . . ?
O23 Si6 O26 K2 8.4(6) . . . . ?
O23 Si6 O26 C72 -172.2(13) . . . . ?
O24 Si6 O23 K2 112.7(5) . . . . ?
O24 Si6 O25 C68 52.3(14) . . . . ?
O24 Si6 O26 K2 -116.9(5) . . . . ?
O24 Si6 O26 C72 62.5(15) . . . . ?
O25 Si6 O23 K2 -123.2(6) . . . . ?
O25 Si6 O24 C64 -160.5(13) . . . . ?
O25 Si6 O26 K2 131.5(5) . . . . ?
O25 Si6 O26 C72 -49.2(15) . . . . ?
O26 Si6 O23 K2 -8.1(5) . . . . ?
O26 Si6 O24 C64 88.9(14) . . . . ?
O26 Si6 O25 C68 166.2(13) . . . . ?
K3 O27 C77 C76 68(3) . . . . ?
K3 O27 C78 C79 -45(2) . . . . ?
K3 O28 C79 C78 -45(3) . . . . ?
K3 O28 C80 C81 48(3) . . . . ?
K3 O29 C83 C82 53(3) . . . . ?
K3 O29 C84 C85 -68(2) . . . . ?
K3 O30 C85 C84 -51(2) . . . . ?
K3 O30 C86 C87 65(2) . . . . ?
K3 O31 C89 C88 61(2) . . . . ?
K3 O31 C90 C91 -56.2(18) . . . . ?
K3 O32 C91 C90 -54.0(18) . . . . ?
K3 O32 C92 C93 59(3) . . . . ?
K3 N5 C76 C77 49(2) . . . . ?
K3 N5 C82 C83 48(2) . . . . ?
K3 N5 C88 C89 59(2) . . . . ?
K3 N6 C81 C80 40(3) . . . . ?
K3 N6 C87 C86 49(2) . . . . ?
K3 N6 C93 C92 40(2) . . . . ?
O27 C78 C79 K3 32.5(18) . . . . ?
O27 C78 C79 O28 65(3) . . . . ?
O28 C80 C81 N6 -63(3) . . . . ?
O29 C84 C85 O30 84(3) . . . . ?
O30 C86 C87 N6 -80(3) . . . . ?
O31 C90 C91 O32 73(2) . . . . ?
O32 C92 C93 N6 -71(3) . . . . ?
N5 C76 C77 O27 -81(3) . . . . ?
N5 C82 C83 O29 -71(3) . . . . ?
N5 C88 C89 O31 -83(3) . . . . ?
C76 N5 C82 C83 -68(3) . . . . ?
C76 N5 C88 C89 174(2) . . . . ?
C77 O27 C78 C79 -169(2) . . . . ?
C78 O27 C77 C76 -168(2) . . . . ?
C79 O28 C80 C81 -176(2) . . . . ?
C80 O28 C79 K3 -138(3) . . . . ?
C80 O28 C79 C78 177(2) . . . . ?
C81 N6 C87 C86 166(2) . . . . ?
C81 N6 C93 C92 -78(3) . . . . ?
C82 N5 C76 C77 166(2) . . . . ?
C82 N5 C88 C89 -63(3) . . . . ?
C83 O29 C84 C85 166(2) . . . . ?
C84 O29 C83 C82 175(2) . . . . ?
C85 O30 C86 C87 -168(2) . . . . ?
C86 O30 C85 C84 -179(2) . . . . ?
C87 N6 C81 C80 -75(3) . . . . ?
C87 N6 C93 C92 155(2) . . . . ?
C88 N5 C76 C77 -65(3) . . . . ?
C88 N5 C82 C83 169(2) . . . . ?
C89 O31 C90 C91 174.8(19) . . . . ?
C90 O31 C89 C88 -173.3(18) . . . . ?
C91 O32 C92 C93 -173(2) . . . . ?
C92 O32 C91 C90 -177.8(19) . . . . ?
C93 N6 C81 C80 158(2) . . . . ?
C93 N6 C87 C86 -66(3) . . . . ?
C94 C99 C98 C97 0.0 . . . . ?
C99 C94 C95 C96 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
C100 C94 C99 C98 176.8(16) . . . . ?
C100 C94 C95 C96 -176.8(16) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.7158 -0.0412 21.2367 0.9688 0.1803 -0.1699
2.0000 -0.0003 -1.0000 0.0477 -0.0037 0.2143
1.0000 -0.0002 -1.0000 0.0028 -0.0060 0.1151
-1.0000 0.0002 0.0000 -0.0448 -0.0022 -0.0991
-2.0000 -0.9996 2.0001 -0.0144 0.0626 -0.2275
0.0000 1.0000 -0.0000 0.0088 -0.0507 -0.0028
-0.0000 -1.0000 0.0000 -0.0088 0.0507 0.0028
-1.0862 -0.0433 -21.5619 -0.9550 -0.1773 0.2378
1.5954 15.5878 12.2542 0.7234 -0.6856 -0.0815
-0.0000 2.0000 -1.0001 -0.0244 -0.1095 0.0105
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 632.0 104.3 '2 toluene'
2 -0.031 0.115 0.115 44.7 0.0 ?
3 0.000 0.500 0.000 632.0 104.0 '2 toluene'
4 -0.031 0.385 0.615 44.7 0.0 ?
5 0.031 0.615 0.385 44.7 0.0 ?
6 0.031 0.885 0.885 44.7 0.0 ?
7 0.224 0.246 0.712 40.4 0.0 ?
8 0.224 0.254 0.212 40.4 0.0 ?
9 0.500 0.000 1.000 260.3 53.2 '1 toluene'
10 0.500 0.500 0.500 260.3 53.2 '1 toluene'
11 0.224 0.150 0.327 12.0 0.0 ?
12 0.224 0.350 0.827 12.0 0.0 ?
13 0.776 0.746 0.788 40.4 1.6 ?
14 0.776 0.754 0.288 40.4 2.0 ?
15 0.776 0.650 0.173 12.0 0.0 ?
16 0.776 0.850 0.673 12.0 0.0 ?
