#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:15:32 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565795.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_1565795
loop_
_publ_author_name
'Willauer, Aurélien R.'
'Douair, Iskander'
'Chauvin, Anne-Sophie'
'Fadaei-Tirani, Farzaneh'
'Bünzli, Jean-Claude G.'
'Maron, Laurent'
'Mazzanti, Marinella'
_publ_section_title
;
 Structure, reactivity and luminescence studies of triphenylsiloxide
 complexes of tetravalent lanthanides
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              681
_journal_page_last               691
_journal_paper_doi               10.1039/D1SC05517H
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C84 H84 Gd K O7 Si4'
_chemical_formula_sum            'C84 H84 Gd K O7 Si4'
_chemical_formula_weight         1514.22
_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             2021-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-22 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.959(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4724(4)
_cell_length_b                   28.4527(9)
_cell_length_c                   22.4563(8)
_cell_measurement_reflns_used    10797
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      70.0690
_cell_measurement_theta_min      3.5060
_cell_volume                     8451.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  32.00   1.00   10.00    --  -42.88  85.00 174.00  110
  2  ω      9.00  34.00   1.00   10.00    --   42.88 -85.00  56.00   25
  3  ω     54.00 120.00   1.00   40.00    --  103.80 -85.00  56.00   66
  4  ω    103.00 142.00   1.00   40.00    --  103.80  85.00 174.00   39
  5  ω   -117.00 -23.00   1.00   10.00    --  -42.88 -37.00  30.00   94
  6  ω    -74.00  -9.00   1.00   10.00    --  -42.88 125.00 -60.00   65
  7  ω     37.00  64.00   1.00   10.00    --   42.88 -99.00 -90.00   27
  8  ω     16.00 116.00   1.00   10.00    --   42.88  57.00 -60.00  100
  9  ω    109.00 174.00   1.00   40.00    --  103.80  77.00 -30.00   65
 10  ω     26.00 106.00   1.00   40.00    --  103.80 -94.00 -30.00   80
 11  ω     24.00  72.00   1.00   40.00    --  103.80 -94.00-120.00   48
 12  ω     26.00 107.00   1.00   40.00    --  103.80 -94.00-180.00   81
 13  ω    110.00 165.00   1.00   40.00    --  103.80  77.00  30.00   55
 14  ω     31.00 108.00   1.00   40.00    --  103.80-111.00  60.00   77
 15  ω    107.00 134.00   1.00   40.00    --  103.80  77.00 -90.00   27
 16  ω    150.00 176.00   1.00   40.00    --  103.80  77.00 -90.00   26
 17  ω     58.00 108.00   1.00   40.00    --  103.80-111.00 150.00   50
 18  ω     46.00 108.00   1.00   40.00    --  103.80-111.00 -60.00   62
 19  ω     30.00 131.00   1.00   40.00    --  103.80 -30.00   0.00  101
 20  ω    105.00 176.00   1.00   40.00    --  103.80  77.00 120.00   71
 21  ω    136.00 161.00   1.00   40.00    --  103.80 111.00 120.00   25
 22  ω     83.00 108.00   1.00   40.00    --  103.80-111.00 -30.00   25
 23  ω    115.00 172.00   1.00   40.00    --  103.80  77.00  60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035898000
_diffrn_orient_matrix_UB_12      0.0208622000
_diffrn_orient_matrix_UB_13      -0.0628339000
_diffrn_orient_matrix_UB_21      -0.0567734000
_diffrn_orient_matrix_UB_22      -0.0433127000
_diffrn_orient_matrix_UB_23      -0.0304401000
_diffrn_orient_matrix_UB_31      -0.1017078000
_diffrn_orient_matrix_UB_32      0.0249443000
_diffrn_orient_matrix_UB_33      -0.0004031000
_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  0.1171
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.769
_diffrn_reflns_theta_min         3.106
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.438
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       needle
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         16567
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0531
_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)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10539
_reflns_number_total             16567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05517h2.cif
_cod_data_source_block           aw828-1
_cod_depositor_comments
'Adding full bibliography for 1565790--1565796.cif.'
_cod_database_code               1565795
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C92 H100 O9 Si4 K1 Gd1'
_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   0.825
_shelx_estimated_absorpt_t_min   0.203
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C83-C84 \\sim C86-C84 \\sim C82-C83 \\sim C86-C85 \\sim C85-C81 \\sim C82-C81
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(H81C)=Sof(H81D)=Sof(H84C)=Sof(H84D)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H84A)=Sof(H84B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C81(H81C,H81D), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C84(H84C,H84D),
  C85(H85A,H85B), C86(H86A,H86B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 304 electrons were 
found in a volume of 1492Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.541
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
Gd1 Gd 0.56750(2) 0.67043(2) 0.38873(2) 0.03182(8) Uani 1 1 d . . . . .
K1 K 0.62079(9) 0.62175(4) 0.25444(5) 0.0457(3) Uani 1 1 d . . . . .
Si1 Si 0.39946(10) 0.74494(5) 0.46817(6) 0.0380(3) Uani 1 1 d . . . . .
Si2 Si 0.81663(10) 0.60954(5) 0.38720(6) 0.0355(3) Uani 1 1 d . . . . .
Si3 Si 0.54725(11) 0.75203(5) 0.25480(6) 0.0373(3) Uani 1 1 d . . . . .
Si4 Si 0.38427(10) 0.58329(5) 0.30124(6) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.4604(3) 0.70871(12) 0.43495(16) 0.0407(8) Uani 1 1 d . . . . .
O2 O 0.7035(2) 0.62894(12) 0.37441(16) 0.0371(8) Uani 1 1 d . . . . .
O3 O 0.5750(3) 0.71624(12) 0.31011(16) 0.0381(8) Uani 1 1 d . . . . .
O4 O 0.4714(2) 0.61918(12) 0.32940(15) 0.0372(8) Uani 1 1 d . . . . .
O5 O 0.5763(3) 0.61690(12) 0.47719(16) 0.0401(8) Uani 1 1 d . . . . .
O6 O 0.6971(3) 0.72059(13) 0.45284(16) 0.0421(8) Uani 1 1 d . . . . .
O7 O 0.7172(4) 0.56634(17) 0.1869(2) 0.0737(14) Uani 1 1 d . . . . .
C1 C 0.4556(4) 0.80603(19) 0.4700(3) 0.0432(12) Uani 1 1 d . . . . .
C2 C 0.5196(4) 0.8174(2) 0.4303(3) 0.0533(15) Uani 1 1 d . . . . .
H2 H 0.536429 0.793829 0.403962 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5599(5) 0.8624(3) 0.4282(4) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.603132 0.869335 0.400454 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5366(6) 0.8964(3) 0.4663(4) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.563785 0.927064 0.464901 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4750(6) 0.8868(2) 0.5061(4) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.460197 0.910766 0.532507 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4327(5) 0.8415(2) 0.5088(3) 0.0546(16) Uani 1 1 d . . . . .
H6 H 0.389158 0.835187 0.536470 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3999(4) 0.72646(19) 0.5491(2) 0.0395(12) Uani 1 1 d . . . . .
C8 C 0.4729(4) 0.7422(2) 0.5975(2) 0.0442(13) Uani 1 1 d . . . . .
H8 H 0.520146 0.765233 0.590191 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4787(5) 0.7254(2) 0.6560(3) 0.0551(15) Uani 1 1 d . . . . .
H9 H 0.528641 0.737380 0.688037 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4128(5) 0.6917(2) 0.6675(3) 0.0596(17) Uani 1 1 d . . . . .
H10 H 0.417933 0.679428 0.707344 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3385(5) 0.6754(2) 0.6208(3) 0.0629(18) Uani 1 1 d . . . . .
H11 H 0.291366 0.652472 0.628796 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3328(4) 0.6926(2) 0.5623(3) 0.0514(14) Uani 1 1 d . . . . .
H12 H 0.281949 0.680872 0.530599 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2630(4) 0.7483(2) 0.4284(2) 0.0423(12) Uani 1 1 d . . . . .
C14 C 0.1994(4) 0.7855(3) 0.4371(3) 0.0569(16) Uani 1 1 d . . . . .
H14 H 0.224702 0.809728 0.465070 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0999(5) 0.7878(3) 0.4058(3) 0.0626(18) Uani 1 1 d . . . . .
H15 H 0.058236 0.813393 0.412715 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0618(5) 0.7537(3) 0.3651(3) 0.070(2) Uani 1 1 d . . . . .
H16 H -0.006076 0.755385 0.343791 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1227(6) 0.7168(3) 0.3554(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.097001 0.692937 0.326996 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2219(5) 0.7143(2) 0.3871(3) 0.0521(15) Uani 1 1 d . . . . .
H18 H 0.262674 0.688321 0.380219 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8963(4) 0.63048(18) 0.4603(2) 0.0388(12) Uani 1 1 d . . . . .
C20 C 0.8709(4) 0.61993(19) 0.5158(3) 0.0440(12) Uani 1 1 d . . . . .
H20 H 0.811470 0.602098 0.516461 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9290(5) 0.6345(2) 0.5702(3) 0.0527(15) Uani 1 1 d . . . . .
H21 H 0.910224 0.626028 0.607398 0.063 Uiso 1 1 calc R U . . .
C22 C 1.0140(5) 0.6612(2) 0.5703(3) 0.0562(16) Uani 1 1 d . . . . .
H22 H 1.053344 0.671739 0.607588 0.067 Uiso 1 1 calc R U . . .
C23 C 1.0414(5) 0.6725(3) 0.5167(3) 0.0642(17) Uani 1 1 d . . . . .
H23 H 1.100114 0.691010 0.516629 0.077 Uiso 1 1 calc R U . . .
C24 C 0.9835(4) 0.6569(2) 0.4618(3) 0.0571(16) Uani 1 1 d . . . . .
H24 H 1.004153 0.664620 0.424807 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8800(4) 0.62746(18) 0.3224(2) 0.0402(12) Uani 1 1 d . . . . .
C26 C 0.8423(4) 0.6664(2) 0.2872(2) 0.0436(12) Uani 1 1 d . . . . .
H26 H 0.787610 0.683672 0.297571 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8829(4) 0.6807(2) 0.2373(3) 0.0515(15) Uani 1 1 d . . . . .
H27 H 0.856650 0.707469 0.214375 0.062 Uiso 1 1 calc R U . . .
C28 C 0.9614(5) 0.6554(2) 0.2218(3) 0.0552(16) Uani 1 1 d . . . . .
H28 H 0.988187 0.664178 0.187193 0.066 Uiso 1 1 calc R U . . .
C29 C 1.0011(5) 0.6174(2) 0.2562(3) 0.0571(16) Uani 1 1 d . . . . .
H29 H 1.056177 0.600521 0.245789 0.069 Uiso 1 1 calc R U . . .
C30 C 0.9611(4) 0.6035(2) 0.3063(3) 0.0466(13) Uani 1 1 d . . . . .
H30 H 0.989528 0.577378 0.329807 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8197(4) 0.54350(19) 0.3912(2) 0.0369(11) Uani 1 1 d . . . . .
C32 C 0.9092(4) 0.51979(19) 0.4154(2) 0.0427(12) Uani 1 1 d . . . . .
H32 H 0.967600 0.537646 0.431804 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9157(5) 0.4711(2) 0.4164(3) 0.0492(14) Uani 1 1 d . . . . .
H33 H 0.977408 0.455905 0.433508 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8312(5) 0.4451(2) 0.3923(3) 0.0565(16) Uani 1 1 d . . . . .
H34 H 0.835012 0.411718 0.392008 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7410(5) 0.4671(2) 0.3684(3) 0.0554(15) Uani 1 1 d . . . . .
H35 H 0.682715 0.448993 0.352532 0.066 Uiso 1 1 calc R U . . .
C36 C 0.7356(4) 0.51623(19) 0.3676(3) 0.0438(12) Uani 1 1 d . . . . .
H36 H 0.673609 0.531206 0.350753 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6307(5) 0.80578(19) 0.2644(3) 0.0452(13) Uani 1 1 d . . . . .
C38 C 0.7347(5) 0.8029(2) 0.2865(3) 0.0501(14) Uani 1 1 d . . . . .
H38 H 0.764346 0.773003 0.297170 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7958(5) 0.8426(3) 0.2931(3) 0.0631(18) Uani 1 1 d . . . . .
H39 H 0.866107 0.839963 0.308974 0.076 Uiso 1 1 calc R U . . .
C40 C 0.7533(6) 0.8863(3) 0.2765(4) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.794607 0.913636 0.280889 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6510(6) 0.8900(3) 0.2535(4) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.622167 0.919789 0.241297 0.091 Uiso 1 1 calc R U . . .
C42 C 0.5910(5) 0.8508(2) 0.2484(3) 0.0611(17) Uani 1 1 d . . . . .
H42 H 0.520462 0.854105 0.233502 0.073 Uiso 1 1 calc R U . . .
C43 C 0.4136(4) 0.77406(18) 0.2424(2) 0.0399(12) Uani 1 1 d . . . . .
C44 C 0.3606(4) 0.77778(19) 0.2898(3) 0.0460(13) Uani 1 1 d . . . . .
H44 H 0.389573 0.765087 0.328275 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2663(5) 0.7995(2) 0.2824(3) 0.0508(14) Uani 1 1 d . . . . .
H45 H 0.231465 0.801257 0.315338 0.061 Uiso 1 1 calc R U . . .
C46 C 0.2242(5) 0.8185(2) 0.2269(3) 0.0508(14) Uani 1 1 d . . . . .
H46 H 0.161208 0.834491 0.221960 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2732(5) 0.8144(2) 0.1785(3) 0.0501(14) Uani 1 1 d . . . . .
H47 H 0.242829 0.826557 0.139905 0.060 Uiso 1 1 calc R U . . .
C48 C 0.3662(4) 0.79269(19) 0.1862(3) 0.0455(13) Uani 1 1 d . . . . .
H48 H 0.399190 0.790219 0.152515 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5646(4) 0.72337(18) 0.1813(2) 0.0402(12) Uani 1 1 d . . . . .
C50 C 0.6434(4) 0.7343(2) 0.1518(3) 0.0456(13) Uani 1 1 d . . . . .
H50 H 0.690648 0.757751 0.168691 0.055 Uiso 1 1 calc R U . . .
C51 C 0.6555(5) 0.7124(2) 0.0989(3) 0.0530(15) Uani 1 1 d . . . . .
H51 H 0.710027 0.720884 0.079714 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5871(5) 0.6777(2) 0.0737(3) 0.0569(16) Uani 1 1 d . . . . .
H52 H 0.594723 0.662231 0.037342 0.068 Uiso 1 1 calc R U . . .
C53 C 0.5078(5) 0.6660(2) 0.1023(3) 0.0552(15) Uani 1 1 d . . . . .
H53 H 0.460824 0.642426 0.085485 0.066 Uiso 1 1 calc R U . . .
C54 C 0.4969(4) 0.6884(2) 0.1551(3) 0.0463(13) Uani 1 1 d . . . . .
H54 H 0.442198 0.680041 0.174124 0.056 Uiso 1 1 calc R U . . .
C55 C 0.3100(4) 0.5618(2) 0.3595(3) 0.0418(12) Uani 1 1 d . . . . .
C56 C 0.3211(4) 0.5829(2) 0.4158(3) 0.0477(14) Uani 1 1 d . . . . .
H56 H 0.367210 0.608293 0.425340 0.057 Uiso 1 1 calc R U . . .
C57 C 0.2665(5) 0.5678(3) 0.4590(3) 0.0592(17) Uani 1 1 d . . . . .
H57 H 0.275317 0.582610 0.497560 0.071 Uiso 1 1 calc R U . . .
C58 C 0.1993(5) 0.5310(3) 0.4451(3) 0.0660(19) Uani 1 1 d . . . . .
H58 H 0.162027 0.520223 0.474291 0.079 Uiso 1 1 calc R U . . .
C59 C 0.1864(5) 0.5102(3) 0.3900(3) 0.069(2) Uani 1 1 d . . . . .
H59 H 0.139854 0.484975 0.380837 0.083 Uiso 1 1 calc R U . . .
C60 C 0.2405(5) 0.5253(2) 0.3467(3) 0.0590(16) Uani 1 1 d . . . . .
H60 H 0.229924 0.510603 0.308016 0.071 Uiso 1 1 calc R U . . .
C61 C 0.2956(4) 0.61057(18) 0.2365(2) 0.0364(11) Uani 1 1 d . . . . .
C62 C 0.2806(4) 0.65942(19) 0.2325(3) 0.0446(13) Uani 1 1 d . . . . .
H62 H 0.314037 0.678869 0.264526 0.053 Uiso 1 1 calc R U . . .
C63 C 0.2184(4) 0.6800(2) 0.1831(3) 0.0531(15) Uani 1 1 d . . . . .
H63 H 0.210954 0.713210 0.181297 0.064 Uiso 1 1 calc R U . . .
C64 C 0.1681(4) 0.6531(2) 0.1372(3) 0.0530(15) Uani 1 1 d . . . . .
H64 H 0.126303 0.667430 0.103191 0.064 Uiso 1 1 calc R U . . .
C65 C 0.1778(5) 0.6043(2) 0.1399(3) 0.0546(15) Uani 1 1 d . . . . .
H65 H 0.141632 0.585153 0.108409 0.066 Uiso 1 1 calc R U . . .
C66 C 0.2399(4) 0.5843(2) 0.1885(3) 0.0493(14) Uani 1 1 d . . . . .
H66 H 0.245791 0.551001 0.189962 0.059 Uiso 1 1 calc R U . . .
C67 C 0.4359(4) 0.53001(19) 0.2668(3) 0.0402(12) Uani 1 1 d . . . . .
C68 C 0.4496(5) 0.4866(2) 0.2958(3) 0.0526(15) Uani 1 1 d . . . . .
H68 H 0.435958 0.483583 0.335608 0.063 Uiso 1 1 calc R U . . .
C69 C 0.4829(5) 0.4474(2) 0.2680(4) 0.0647(18) Uani 1 1 d . . . . .
H69 H 0.492916 0.418404 0.289224 0.078 Uiso 1 1 calc R U . . .
C70 C 0.5010(5) 0.4504(2) 0.2109(4) 0.0640(18) Uani 1 1 d . . . . .
H70 H 0.519992 0.423118 0.191400 0.077 Uiso 1 1 calc R U . . .
C71 C 0.4920(5) 0.4929(3) 0.1810(3) 0.0631(18) Uani 1 1 d . . . . .
H71 H 0.508715 0.495507 0.141898 0.076 Uiso 1 1 calc R U . . .
C72 C 0.4581(4) 0.5320(2) 0.2089(3) 0.0514(14) Uani 1 1 d . . . . .
H72 H 0.449884 0.561041 0.187547 0.062 Uiso 1 1 calc R U . . .
C73 C 0.5533(6) 0.6296(2) 0.5349(3) 0.0606(18) Uani 1 1 d . . . . .
H73A H 0.479560 0.633874 0.531659 0.073 Uiso 1 1 calc R U . . .
H73B H 0.587759 0.659317 0.549652 0.073 Uiso 1 1 calc R U . . .
C74 C 0.5907(7) 0.5900(2) 0.5771(3) 0.075(2) Uani 1 1 d . . . . .
H74A H 0.553726 0.588336 0.611113 0.090 Uiso 1 1 calc R U . . .
H74B H 0.664092 0.592832 0.593468 0.090 Uiso 1 1 calc R U . . .
C75 C 0.5679(5) 0.5481(2) 0.5356(3) 0.0546(15) Uani 1 1 d . . . . .
H75A H 0.496445 0.538308 0.531479 0.065 Uiso 1 1 calc R U . . .
H75B H 0.612243 0.521206 0.550695 0.065 Uiso 1 1 calc R U . . .
C76 C 0.5896(4) 0.56619(18) 0.4758(3) 0.0437(12) Uani 1 1 d . . . . .
H76A H 0.659554 0.558260 0.471654 0.052 Uiso 1 1 calc R U . . .
H76B H 0.542082 0.552196 0.441252 0.052 Uiso 1 1 calc R U . . .
C77 C 0.7083(5) 0.7326(2) 0.5158(3) 0.0518(14) Uani 1 1 d . . . . .
H77A H 0.741102 0.706568 0.541559 0.062 Uiso 1 1 calc R U . . .
H77B H 0.641460 0.738814 0.526400 0.062 Uiso 1 1 calc R U . . .
C78 C 0.7729(5) 0.7758(3) 0.5254(3) 0.069(2) Uani 1 1 d . . . . .
H78A H 0.812025 0.777555 0.567343 0.083 Uiso 1 1 calc R U . . .
H78B H 0.731791 0.804734 0.516319 0.083 Uiso 1 1 calc R U . . .
C79 C 0.8407(6) 0.7684(3) 0.4803(3) 0.072(2) Uani 1 1 d . . . . .
H79A H 0.897951 0.747509 0.497021 0.087 Uiso 1 1 calc R U . . .
H79B H 0.867663 0.798699 0.468526 0.087 Uiso 1 1 calc R U . . .
C80 C 0.7728(5) 0.7459(2) 0.4271(3) 0.0542(15) Uani 1 1 d . . . . .
H80A H 0.740537 0.770015 0.397931 0.065 Uiso 1 1 calc R U . . .
H80B H 0.811462 0.724027 0.405850 0.065 Uiso 1 1 calc R U . . .
C81 C 0.7453(8) 0.5795(3) 0.1319(4) 0.093(3) Uani 1 1 d D U . . .
H81A H 0.784510 0.609118 0.137303 0.112 Uiso 0.44(2) 1 calc R U P A 1
H81B H 0.684293 0.584468 0.100184 0.112 Uiso 0.44(2) 1 calc R U P A 1
H81C H 0.761843 0.613389 0.131706 0.112 Uiso 0.56(2) 1 calc R U P A 2
H81D H 0.690739 0.572443 0.096857 0.112 Uiso 0.56(2) 1 calc R U P A 2
C82 C 0.809(2) 0.5399(9) 0.1135(9) 0.098(5) Uani 0.44(2) 1 d D U P A 1
H82A H 0.864430 0.552287 0.094405 0.117 Uiso 0.44(2) 1 calc R U P A 1
H82B H 0.767744 0.517653 0.085375 0.117 Uiso 0.44(2) 1 calc R U P A 1
C83 C 0.8511(16) 0.5168(9) 0.1755(9) 0.095(5) Uani 0.44(2) 1 d D U P A 1
H83A H 0.865570 0.482968 0.171036 0.115 Uiso 0.44(2) 1 calc R U P A 1
H83B H 0.913099 0.532755 0.196768 0.115 Uiso 0.44(2) 1 calc R U P A 1
C84 C 0.7640(7) 0.5240(3) 0.2080(4) 0.084(2) Uani 1 1 d D U . . .
H84A H 0.715390 0.497626 0.199204 0.100 Uiso 0.44(2) 1 calc R U P A 1
H84B H 0.788843 0.525486 0.252361 0.100 Uiso 0.44(2) 1 calc R U P A 1
H84C H 0.715905 0.503025 0.223425 0.100 Uiso 0.56(2) 1 calc R U P A 2
H84D H 0.822839 0.529750 0.240931 0.100 Uiso 0.56(2) 1 calc R U P A 2
C85 C 0.8390(13) 0.5491(6) 0.1309(11) 0.098(5) Uani 0.56(2) 1 d D U P A 2
H85A H 0.899456 0.560818 0.159078 0.117 Uiso 0.56(2) 1 calc R U P A 2
H85B H 0.853946 0.545999 0.089547 0.117 Uiso 0.56(2) 1 calc R U P A 2
C86 C 0.797(2) 0.5025(6) 0.1536(8) 0.102(5) Uani 0.56(2) 1 d D U P A 2
H86A H 0.739949 0.489355 0.124007 0.122 Uiso 0.56(2) 1 calc R U P A 2
H86B H 0.850313 0.478364 0.164928 0.122 Uiso 0.56(2) 1 calc R U P A 2
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'
Gd Gd -8.8380 11.9157 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.0726
2 -2 -1 0.2373
0 1 -2 0.0199
0 1 2 0.0183
0 -1 -2 0.0199
0 -2 -1 0.0125
0 2 1 0.0213
0 2 -1 0.0198
0 -2 1 0.0110
0 0 1 0.0131
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 K1 148.50(10) . . ?
O1 Gd1 O2 160.63(13) . . ?
O1 Gd1 O4 104.27(13) . . ?
O1 Gd1 O5 82.14(12) . . ?
O1 Gd1 O6 83.99(13) . . ?
O2 Gd1 K1 50.71(9) . . ?
O2 Gd1 O5 82.92(12) . . ?
O2 Gd1 O6 83.28(12) . . ?
O3 Gd1 K1 59.97(9) . . ?
O3 Gd1 O1 102.53(13) . . ?
O3 Gd1 O2 91.88(12) . . ?
O3 Gd1 O4 91.04(13) . . ?
O3 Gd1 O5 174.49(12) . . ?
O3 Gd1 O6 89.44(12) . . ?
O4 Gd1 K1 54.32(9) . . ?
O4 Gd1 O2 88.13(12) . . ?
O4 Gd1 O5 90.61(12) . . ?
O4 Gd1 O6 171.40(12) . . ?
O5 Gd1 K1 117.22(8) . . ?
O5 Gd1 O6 88.15(12) . . ?
O6 Gd1 K1 119.12(8) . . ?
Gd1 K1 Si2 64.21(3) . . ?
Gd1 K1 Si4 63.00(3) . . ?
Gd1 K1 C25 87.58(9) . . ?
Si2 K1 Si4 105.71(4) . . ?
O2 K1 Gd1 39.88(7) . . ?
O2 K1 Si2 24.51(7) . . ?
O2 K1 Si4 87.34(8) . . ?
O2 K1 O3 66.91(10) . . ?
O2 K1 O4 67.70(10) . . ?
O2 K1 C25 52.03(11) . . ?
O2 K1 C26 63.49(12) . . ?
O2 K1 C49 115.72(12) . . ?
O2 K1 C54 135.84(13) . . ?
O2 K1 C72 118.33(13) . . ?
O3 K1 Gd1 38.51(6) . . ?
O3 K1 Si2 85.40(7) . . ?
O3 K1 Si4 83.88(7) . . ?
O3 K1 C25 92.42(11) . . ?
O3 K1 C26 79.01(13) . . ?
O3 K1 C49 53.09(11) . . ?
O3 K1 C54 69.01(12) . . ?
O3 K1 C72 127.74(12) . . ?
O4 K1 Gd1 39.06(7) . . ?
O4 K1 Si2 89.83(8) . . ?
O4 K1 Si4 23.94(7) . . ?
O4 K1 O3 64.24(10) . . ?
O4 K1 C25 119.64(12) . . ?
O4 K1 C26 127.23(13) . . ?
O4 K1 C49 101.12(12) . . ?
O4 K1 C54 95.44(13) . . ?
O4 K1 C72 70.83(12) . . ?
O7 K1 Gd1 156.19(13) . . ?
O7 K1 Si2 93.08(13) . . ?
O7 K1 Si4 121.39(12) . . ?
O7 K1 O2 116.87(15) . . ?
O7 K1 O3 153.86(13) . . ?
O7 K1 O4 141.90(14) . . ?
O7 K1 C25 74.15(15) . . ?
O7 K1 C26 80.39(16) . . ?
O7 K1 C49 108.60(15) . . ?
O7 K1 C54 101.63(16) . . ?
O7 K1 C72 75.08(15) . . ?
C25 K1 Si2 30.71(9) . . ?
C25 K1 Si4 136.27(9) . . ?
C26 K1 Gd1 88.84(11) . . ?
C26 K1 Si2 48.95(10) . . ?
C26 K1 Si4 150.14(11) . . ?
C26 K1 C25 23.28(13) . . ?
C26 K1 C49 83.30(14) . . ?
C26 K1 C72 152.80(15) . . ?
C49 K1 Gd1 90.97(9) . . ?
C49 K1 Si2 123.53(10) . . ?
C49 K1 Si4 105.58(10) . . ?
C49 K1 C25 106.56(13) . . ?
C49 K1 C72 115.46(15) . . ?
C54 K1 Gd1 101.71(11) . . ?
C54 K1 Si2 148.13(11) . . ?
C54 K1 Si4 90.59(11) . . ?
C54 K1 C25 128.58(14) . . ?
C54 K1 C26 105.60(15) . . ?
C54 K1 C49 24.70(14) . . ?
C54 K1 C72 90.83(15) . . ?
C72 K1 Gd1 109.24(10) . . ?
C72 K1 Si2 120.43(12) . . ?
C72 K1 Si4 47.33(10) . . ?
C72 K1 C25 133.83(14) . . ?
O1 Si1 C1 111.5(2) . . ?
O1 Si1 C7 111.3(2) . . ?
O1 Si1 C13 110.7(2) . . ?
C7 Si1 C1 107.8(3) . . ?
C13 Si1 C1 108.3(2) . . ?
C13 Si1 C7 107.1(2) . . ?
O2 Si2 K1 45.03(13) . . ?
O2 Si2 C19 114.5(2) . . ?
O2 Si2 C25 108.9(2) . . ?
O2 Si2 C31 111.5(2) . . ?
C19 Si2 K1 154.04(17) . . ?
C19 Si2 C25 108.7(2) . . ?
C19 Si2 C31 105.7(2) . . ?
C25 Si2 K1 72.78(17) . . ?
C31 Si2 K1 98.16(16) . . ?
C31 Si2 C25 107.3(2) . . ?
O3 Si3 K1 50.38(13) . . ?
O3 Si3 C37 112.5(2) . . ?
O3 Si3 C43 113.9(2) . . ?
O3 Si3 C49 110.7(2) . . ?
C37 Si3 K1 129.4(2) . . ?
C37 Si3 C49 106.2(2) . . ?
C43 Si3 K1 124.28(17) . . ?
C43 Si3 C37 106.3(3) . . ?
C43 Si3 C49 106.8(2) . . ?
C49 Si3 K1 60.52(16) . . ?
O4 Si4 K1 46.74(13) . . ?
O4 Si4 C55 112.3(2) . . ?
O4 Si4 C61 110.9(2) . . ?
O4 Si4 C67 112.0(2) . . ?
C55 Si4 K1 152.57(18) . . ?
C55 Si4 C67 107.9(2) . . ?
C61 Si4 K1 96.54(15) . . ?
C61 Si4 C55 109.1(2) . . ?
C61 Si4 C67 104.2(2) . . ?
C67 Si4 K1 73.61(16) . . ?
Si1 O1 Gd1 168.1(2) . . ?
Gd1 O2 K1 89.41(11) . . ?
Si2 O2 Gd1 158.5(2) . . ?
Si2 O2 K1 110.47(17) . . ?
Gd1 O3 K1 81.52(10) . . ?
Si3 O3 Gd1 163.4(2) . . ?
Si3 O3 K1 106.09(16) . . ?
Gd1 O4 K1 86.62(11) . . ?
Si4 O4 Gd1 164.0(2) . . ?
Si4 O4 K1 109.32(17) . . ?
C73 O5 Gd1 125.5(3) . . ?
C73 O5 C76 108.6(4) . . ?
C76 O5 Gd1 125.2(3) . . ?
C77 O6 Gd1 129.6(3) . . ?
C77 O6 C80 108.9(4) . . ?
C80 O6 Gd1 121.4(3) . . ?
C81 O7 K1 125.3(4) . . ?
C84 O7 K1 123.3(4) . . ?
C84 O7 C81 110.3(6) . . ?
C2 C1 Si1 119.6(4) . . ?
C2 C1 C6 117.7(6) . . ?
C6 C1 Si1 122.7(5) . . ?
C1 C2 C3 121.9(7) . . ?
C4 C3 C2 119.3(8) . . ?
C5 C4 C3 120.8(7) . . ?
C4 C5 C6 120.8(7) . . ?
C1 C6 C5 119.4(7) . . ?
C8 C7 Si1 122.3(4) . . ?
C12 C7 Si1 121.0(4) . . ?
C12 C7 C8 116.5(5) . . ?
C9 C8 C7 122.3(6) . . ?
C10 C9 C8 120.0(6) . . ?
C9 C10 C11 119.6(6) . . ?
C10 C11 C12 120.0(6) . . ?
C11 C12 C7 121.6(6) . . ?
C14 C13 Si1 122.6(4) . . ?
C18 C13 Si1 120.8(5) . . ?
C18 C13 C14 116.6(6) . . ?
C15 C14 C13 121.4(6) . . ?
C16 C15 C14 120.6(7) . . ?
C15 C16 C17 119.3(6) . . ?
C16 C17 C18 120.1(7) . . ?
C13 C18 C17 122.1(7) . . ?
C20 C19 Si2 121.2(4) . . ?
C20 C19 C24 116.6(5) . . ?
C24 C19 Si2 122.2(4) . . ?
C21 C20 C19 122.2(6) . . ?
C22 C21 C20 120.0(6) . . ?
C23 C22 C21 119.6(6) . . ?
C22 C23 C24 120.2(6) . . ?
C19 C24 C23 121.3(6) . . ?
Si2 C25 K1 76.51(17) . . ?
C26 C25 K1 64.6(3) . . ?
C26 C25 Si2 118.6(4) . . ?
C30 C25 K1 128.7(4) . . ?
C30 C25 Si2 124.0(4) . . ?
C30 C25 C26 117.4(5) . . ?
C25 C26 K1 92.2(3) . . ?
C27 C26 K1 114.9(4) . . ?
C27 C26 C25 121.8(5) . . ?
C28 C27 C26 119.2(6) . . ?
C29 C28 C27 120.2(6) . . ?
C28 C29 C30 120.5(6) . . ?
C25 C30 C29 120.9(6) . . ?
C32 C31 Si2 120.7(4) . . ?
C36 C31 Si2 122.0(4) . . ?
C36 C31 C32 117.3(5) . . ?
C33 C32 C31 122.4(5) . . ?
C34 C33 C32 118.9(5) . . ?
C33 C34 C35 120.5(6) . . ?
C34 C35 C36 119.9(6) . . ?
C31 C36 C35 121.0(5) . . ?
C38 C37 Si3 121.9(5) . . ?
C38 C37 C42 116.8(5) . . ?
C42 C37 Si3 121.3(5) . . ?
C39 C38 C37 121.5(6) . . ?
C40 C39 C38 119.6(7) . . ?
C41 C40 C39 120.0(7) . . ?
C42 C41 C40 120.0(7) . . ?
C41 C42 C37 122.0(7) . . ?
C44 C43 Si3 122.0(4) . . ?
C44 C43 C48 116.4(5) . . ?
C48 C43 Si3 121.2(4) . . ?
C43 C44 C45 122.1(5) . . ?
C46 C45 C44 119.4(6) . . ?
C45 C46 C47 120.2(6) . . ?
C48 C47 C46 119.9(6) . . ?
C47 C48 C43 121.9(5) . . ?
Si3 C49 K1 89.87(18) . . ?
C50 C49 K1 107.8(4) . . ?
C50 C49 Si3 123.4(4) . . ?
C50 C49 C54 117.1(5) . . ?
C54 C49 K1 70.2(3) . . ?
C54 C49 Si3 119.5(4) . . ?
C51 C50 C49 122.4(6) . . ?
C50 C51 C52 119.5(5) . . ?
C53 C52 C51 119.3(6) . . ?
C54 C53 C52 120.3(6) . . ?
C49 C54 K1 85.1(3) . . ?
C53 C54 K1 101.6(4) . . ?
C53 C54 C49 121.5(5) . . ?
C56 C55 Si4 120.8(4) . . ?
C56 C55 C60 117.7(5) . . ?
C60 C55 Si4 121.5(5) . . ?
C55 C56 C57 121.6(6) . . ?
C58 C57 C56 119.1(6) . . ?
C59 C58 C57 120.3(6) . . ?
C58 C59 C60 120.8(7) . . ?
C59 C60 C55 120.5(7) . . ?
C62 C61 Si4 121.6(4) . . ?
C62 C61 C66 115.4(5) . . ?
C66 C61 Si4 123.0(4) . . ?
C63 C62 C61 121.8(6) . . ?
C64 C63 C62 120.5(6) . . ?
C63 C64 C65 119.9(6) . . ?
C66 C65 C64 119.2(6) . . ?
C65 C66 C61 123.2(6) . . ?
C68 C67 Si4 123.0(4) . . ?
C72 C67 Si4 120.7(4) . . ?
C72 C67 C68 116.2(5) . . ?
C69 C68 C67 121.7(6) . . ?
C70 C69 C68 120.4(7) . . ?
C69 C70 C71 120.2(6) . . ?
C70 C71 C72 119.2(6) . . ?
C67 C72 K1 89.5(4) . . ?
C67 C72 C71 122.2(6) . . ?
C71 C72 K1 119.2(4) . . ?
O5 C73 C74 106.1(5) . . ?
C73 C74 C75 101.5(5) . . ?
C74 C75 C76 103.2(5) . . ?
O5 C76 C75 105.7(4) . . ?
O6 C77 C78 106.6(5) . . ?
C77 C78 C79 101.5(5) . . ?
C78 C79 C80 103.8(6) . . ?
O6 C80 C79 105.2(5) . . ?
O7 C81 C82 107.6(10) . . ?
O7 C81 C85 102.9(10) . . ?
C81 C82 C83 101.5(13) . . ?
C84 C83 C82 101.1(15) . . ?
O7 C84 C83 107.2(10) . . ?
O7 C84 C86 105.0(9) . . ?
C81 C85 C86 97.1(12) . . ?
C84 C86 C85 95.8(13) . . ?
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
Gd1 K1 3.5143(12) . ?
Gd1 O1 2.217(3) . ?
Gd1 O2 2.253(3) . ?
Gd1 O3 2.212(3) . ?
Gd1 O4 2.218(3) . ?
Gd1 O5 2.488(3) . ?
Gd1 O6 2.491(4) . ?
K1 Si2 3.6026(18) . ?
K1 Si4 3.7053(18) . ?
K1 O2 2.720(4) . ?
K1 O3 3.076(4) . ?
K1 O4 2.859(4) . ?
K1 O7 2.687(5) . ?
K1 C25 3.539(5) . ?
K1 C26 3.198(5) . ?
K1 C49 3.341(5) . ?
K1 C54 3.154(6) . ?
K1 C72 3.393(6) . ?
Si1 O1 1.589(4) . ?
Si1 C1 1.893(6) . ?
Si1 C7 1.890(6) . ?
Si1 C13 1.887(6) . ?
Si2 O2 1.595(4) . ?
Si2 C19 1.880(5) . ?
Si2 C25 1.892(5) . ?
Si2 C31 1.881(6) . ?
Si3 O3 1.595(4) . ?
Si3 C37 1.886(6) . ?
Si3 C43 1.876(6) . ?
Si3 C49 1.896(5) . ?
Si4 O4 1.593(4) . ?
Si4 C55 1.893(5) . ?
Si4 C61 1.866(5) . ?
Si4 C67 1.894(6) . ?
O5 C73 1.434(6) . ?
O5 C76 1.455(6) . ?
O6 C77 1.435(6) . ?
O6 C80 1.455(7) . ?
O7 C81 1.409(10) . ?
O7 C84 1.400(9) . ?
C1 C2 1.391(9) . ?
C1 C6 1.405(8) . ?
C2 C3 1.395(9) . ?
C3 C4 1.367(12) . ?
C4 C5 1.358(12) . ?
C5 C6 1.414(9) . ?
C7 C8 1.394(8) . ?
C7 C12 1.392(8) . ?
C8 C9 1.384(8) . ?
C9 C10 1.366(10) . ?
C10 C11 1.384(10) . ?
C11 C12 1.391(9) . ?
C13 C14 1.400(9) . ?
C13 C18 1.380(8) . ?
C14 C15 1.392(9) . ?
C15 C16 1.365(10) . ?
C16 C17 1.375(11) . ?
C17 C18 1.392(9) . ?
C19 C20 1.386(8) . ?
C19 C24 1.390(8) . ?
C20 C21 1.383(8) . ?
C21 C22 1.373(9) . ?
C22 C23 1.364(10) . ?
C23 C24 1.400(9) . ?
C25 C26 1.399(8) . ?
C25 C30 1.392(8) . ?
C26 C27 1.397(8) . ?
C27 C28 1.378(9) . ?
C28 C29 1.377(9) . ?
C29 C30 1.393(8) . ?
C31 C32 1.398(7) . ?
C31 C36 1.392(7) . ?
C32 C33 1.389(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.383(9) . ?
C35 C36 1.399(8) . ?
C37 C38 1.397(9) . ?
C37 C42 1.409(9) . ?
C38 C39 1.391(9) . ?
C39 C40 1.390(10) . ?
C40 C41 1.381(11) . ?
C41 C42 1.369(9) . ?
C43 C44 1.393(8) . ?
C43 C48 1.407(7) . ?
C44 C45 1.394(8) . ?
C45 C46 1.378(8) . ?
C46 C47 1.380(9) . ?
C47 C48 1.378(8) . ?
C49 C50 1.389(8) . ?
C49 C54 1.401(8) . ?
C50 C51 1.379(8) . ?
C51 C52 1.395(9) . ?
C52 C53 1.388(9) . ?
C53 C54 1.378(8) . ?
C55 C56 1.383(8) . ?
C55 C60 1.390(8) . ?
C56 C57 1.392(8) . ?
C57 C58 1.380(10) . ?
C58 C59 1.351(10) . ?
C59 C60 1.390(9) . ?
C61 C62 1.405(7) . ?
C61 C66 1.405(8) . ?
C62 C63 1.388(8) . ?
C63 C64 1.358(9) . ?
C64 C65 1.395(9) . ?
C65 C66 1.367(8) . ?
C67 C68 1.393(8) . ?
C67 C72 1.389(8) . ?
C68 C69 1.392(9) . ?
C69 C70 1.352(10) . ?
C70 C71 1.376(10) . ?
C71 C72 1.397(9) . ?
C73 C74 1.498(9) . ?
C74 C75 1.508(9) . ?
C75 C76 1.518(8) . ?
C77 C78 1.498(9) . ?
C78 C79 1.503(10) . ?
C79 C80 1.503(9) . ?
C81 C82 1.522(14) . ?
C81 C85 1.534(14) . ?
C82 C83 1.547(15) . ?
C83 C84 1.509(14) . ?
C84 C86 1.508(13) . ?
C85 C86 1.564(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O5 C73 C74 -167.8(4) . . . . ?
Gd1 O5 C76 C75 -168.2(4) . . . . ?
Gd1 O6 C77 C78 -160.2(4) . . . . ?
Gd1 O6 C80 C79 -175.6(4) . . . . ?
K1 Si2 O2 Gd1 -156.9(7) . . . . ?
K1 Si2 C19 C20 94.7(6) . . . . ?
K1 Si2 C19 C24 -85.6(6) . . . . ?
K1 Si2 C25 C26 50.6(4) . . . . ?
K1 Si2 C25 C30 -127.8(5) . . . . ?
K1 Si2 C31 C32 150.1(4) . . . . ?
K1 Si2 C31 C36 -26.6(4) . . . . ?
K1 Si3 O3 Gd1 -115.4(8) . . . . ?
K1 Si3 C37 C38 -14.8(6) . . . . ?
K1 Si3 C37 C42 163.8(4) . . . . ?
K1 Si3 C43 C44 85.7(5) . . . . ?
K1 Si3 C43 C48 -101.7(4) . . . . ?
K1 Si3 C49 C50 -111.5(5) . . . . ?
K1 Si3 C49 C54 67.0(4) . . . . ?
K1 Si4 O4 Gd1 -176.4(9) . . . . ?
K1 Si4 C55 C56 46.3(7) . . . . ?
K1 Si4 C55 C60 -135.4(4) . . . . ?
K1 Si4 C61 C62 -72.9(4) . . . . ?
K1 Si4 C61 C66 106.7(4) . . . . ?
K1 Si4 C67 C68 128.8(5) . . . . ?
K1 Si4 C67 C72 -54.1(4) . . . . ?
K1 O7 C81 C82 173.0(14) . . . . ?
K1 O7 C81 C85 151.4(9) . . . . ?
K1 O7 C84 C83 -150.4(11) . . . . ?
K1 O7 C84 C86 173.7(11) . . . . ?
K1 C25 C26 C27 -121.3(6) . . . . ?
K1 C25 C30 C29 76.7(7) . . . . ?
K1 C26 C27 C28 -108.9(6) . . . . ?
K1 C49 C50 C51 76.7(6) . . . . ?
K1 C49 C54 C53 -100.6(6) . . . . ?
Si1 C1 C2 C3 177.5(5) . . . . ?
Si1 C1 C6 C5 -177.9(5) . . . . ?
Si1 C7 C8 C9 -174.0(4) . . . . ?
Si1 C7 C12 C11 173.8(5) . . . . ?
Si1 C13 C14 C15 178.0(5) . . . . ?
Si1 C13 C18 C17 -177.5(5) . . . . ?
Si2 C19 C20 C21 179.2(4) . . . . ?
Si2 C19 C24 C23 179.5(5) . . . . ?
Si2 C25 C26 K1 -56.4(4) . . . . ?
Si2 C25 C26 C27 -177.6(4) . . . . ?
Si2 C25 C30 C29 177.0(5) . . . . ?
Si2 C31 C32 C33 -176.8(4) . . . . ?
Si2 C31 C36 C35 176.8(5) . . . . ?
Si3 C37 C38 C39 179.7(5) . . . . ?
Si3 C37 C42 C41 -178.2(6) . . . . ?
Si3 C43 C44 C45 171.8(4) . . . . ?
Si3 C43 C48 C47 -171.6(4) . . . . ?
Si3 C49 C50 C51 178.8(5) . . . . ?
Si3 C49 C54 K1 -78.1(3) . . . . ?
Si3 C49 C54 C53 -178.7(5) . . . . ?
Si4 C55 C56 C57 179.5(5) . . . . ?
Si4 C55 C60 C59 -179.7(5) . . . . ?
Si4 C61 C62 C63 176.9(4) . . . . ?
Si4 C61 C66 C65 -177.5(5) . . . . ?
Si4 C67 C68 C69 176.7(5) . . . . ?
Si4 C67 C72 K1 58.1(4) . . . . ?
Si4 C67 C72 C71 -177.1(5) . . . . ?
O1 Si1 C1 C2 18.2(5) . . . . ?
O1 Si1 C1 C6 -164.0(4) . . . . ?
O1 Si1 C7 C8 92.2(5) . . . . ?
O1 Si1 C7 C12 -81.2(5) . . . . ?
O1 Si1 C13 C14 -162.3(5) . . . . ?
O1 Si1 C13 C18 15.5(5) . . . . ?
O2 Si2 C19 C20 61.6(5) . . . . ?
O2 Si2 C19 C24 -118.7(5) . . . . ?
O2 Si2 C25 K1 -27.36(18) . . . . ?
O2 Si2 C25 C26 23.3(5) . . . . ?
O2 Si2 C25 C30 -155.2(5) . . . . ?
O2 Si2 C31 C32 -165.2(4) . . . . ?
O2 Si2 C31 C36 18.1(5) . . . . ?
O3 Si3 C37 C38 41.5(5) . . . . ?
O3 Si3 C37 C42 -139.8(5) . . . . ?
O3 Si3 C43 C44 28.5(5) . . . . ?
O3 Si3 C43 C48 -158.9(4) . . . . ?
O3 Si3 C49 K1 4.2(2) . . . . ?
O3 Si3 C49 C50 -107.3(5) . . . . ?
O3 Si3 C49 C54 71.2(5) . . . . ?
O4 Si4 C55 C56 11.2(5) . . . . ?
O4 Si4 C55 C60 -170.6(5) . . . . ?
O4 Si4 C61 C62 -26.8(5) . . . . ?
O4 Si4 C61 C66 152.7(4) . . . . ?
O4 Si4 C67 C68 101.6(5) . . . . ?
O4 Si4 C67 C72 -81.3(5) . . . . ?
O5 C73 C74 C75 -36.2(8) . . . . ?
O6 C77 C78 C79 -32.6(7) . . . . ?
O7 C81 C82 C83 -25(3) . . . . ?
O7 C81 C85 C86 42.6(18) . . . . ?
O7 C84 C86 C85 43.3(18) . . . . ?
C1 Si1 O1 Gd1 7.6(12) . . . . ?
C1 Si1 C7 C8 -30.3(5) . . . . ?
C1 Si1 C7 C12 156.2(4) . . . . ?
C1 Si1 C13 C14 -39.9(5) . . . . ?
C1 Si1 C13 C18 138.0(5) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
C7 Si1 O1 Gd1 -112.8(11) . . . . ?
C7 Si1 C1 C2 140.6(5) . . . . ?
C7 Si1 C1 C6 -41.6(5) . . . . ?
C7 Si1 C13 C14 76.2(5) . . . . ?
C7 Si1 C13 C18 -106.0(5) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 -1.8(9) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C12 C7 C8 C9 -0.3(8) . . . . ?
C13 Si1 O1 Gd1 128.2(11) . . . . ?
C13 Si1 C1 C2 -103.8(5) . . . . ?
C13 Si1 C1 C6 74.0(5) . . . . ?
C13 Si1 C7 C8 -146.6(4) . . . . ?
C13 Si1 C7 C12 39.9(5) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C14 C13 C18 C17 0.5(9) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C16 C17 C18 C13 -0.7(10) . . . . ?
C18 C13 C14 C15 0.1(9) . . . . ?
C19 Si2 O2 Gd1 3.4(7) . . . . ?
C19 Si2 O2 K1 160.2(2) . . . . ?
C19 Si2 C25 K1 -152.73(18) . . . . ?
C19 Si2 C25 C26 -102.1(4) . . . . ?
C19 Si2 C25 C30 79.5(5) . . . . ?
C19 Si2 C31 C32 -40.2(5) . . . . ?
C19 Si2 C31 C36 143.2(4) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
C20 C19 C24 C23 -0.8(9) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C22 C23 C24 C19 1.1(11) . . . . ?
C24 C19 C20 C21 -0.5(8) . . . . ?
C25 Si2 O2 Gd1 -118.5(6) . . . . ?
C25 Si2 O2 K1 38.4(2) . . . . ?
C25 Si2 C19 C20 -176.4(4) . . . . ?
C25 Si2 C19 C24 3.3(6) . . . . ?
C25 Si2 C31 C32 75.7(5) . . . . ?
C25 Si2 C31 C36 -101.0(5) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C26 C25 C30 C29 -1.5(9) . . . . ?
C26 C27 C28 C29 -1.9(9) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C28 C29 C30 C25 0.4(10) . . . . ?
C30 C25 C26 K1 122.2(5) . . . . ?
C30 C25 C26 C27 0.9(8) . . . . ?
C31 Si2 O2 Gd1 123.3(6) . . . . ?
C31 Si2 O2 K1 -79.8(2) . . . . ?
C31 Si2 C19 C20 -61.5(5) . . . . ?
C31 Si2 C19 C24 118.2(5) . . . . ?
C31 Si2 C25 K1 93.40(18) . . . . ?
C31 Si2 C25 C26 144.0(4) . . . . ?
C31 Si2 C25 C30 -34.4(5) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C31 C36 C35 0.1(8) . . . . ?
C32 C33 C34 C35 -1.1(10) . . . . ?
C33 C34 C35 C36 1.2(10) . . . . ?
C34 C35 C36 C31 -0.7(9) . . . . ?
C36 C31 C32 C33 0.0(8) . . . . ?
C37 Si3 O3 Gd1 121.2(8) . . . . ?
C37 Si3 O3 K1 -123.3(2) . . . . ?
C37 Si3 C43 C44 -95.9(5) . . . . ?
C37 Si3 C43 C48 76.7(5) . . . . ?
C37 Si3 C49 K1 126.5(2) . . . . ?
C37 Si3 C49 C50 15.1(5) . . . . ?
C37 Si3 C49 C54 -166.5(4) . . . . ?
C37 C38 C39 C40 -1.2(10) . . . . ?
C38 C37 C42 C41 0.5(10) . . . . ?
C38 C39 C40 C41 0.0(11) . . . . ?
C39 C40 C41 C42 1.4(12) . . . . ?
C40 C41 C42 C37 -1.7(12) . . . . ?
C42 C37 C38 C39 1.0(9) . . . . ?
C43 Si3 O3 Gd1 0.2(8) . . . . ?
C43 Si3 O3 K1 115.6(2) . . . . ?
C43 Si3 C37 C38 166.8(4) . . . . ?
C43 Si3 C37 C42 -14.5(6) . . . . ?
C43 Si3 C49 K1 -120.35(19) . . . . ?
C43 Si3 C49 C50 128.2(5) . . . . ?
C43 Si3 C49 C54 -53.3(5) . . . . ?
C43 C44 C45 C46 -0.7(9) . . . . ?
C44 C43 C48 C47 1.4(8) . . . . ?
C44 C45 C46 C47 2.5(9) . . . . ?
C45 C46 C47 C48 -2.2(9) . . . . ?
C46 C47 C48 C43 0.3(9) . . . . ?
C48 C43 C44 C45 -1.2(8) . . . . ?
C49 Si3 O3 Gd1 -120.1(8) . . . . ?
C49 Si3 O3 K1 -4.7(2) . . . . ?
C49 Si3 C37 C38 -79.7(5) . . . . ?
C49 Si3 C37 C42 98.9(5) . . . . ?
C49 Si3 C43 C44 151.1(4) . . . . ?
C49 Si3 C43 C48 -36.3(5) . . . . ?
C49 C50 C51 C52 -0.4(9) . . . . ?
C50 C49 C54 K1 100.5(5) . . . . ?
C50 C49 C54 C53 -0.1(9) . . . . ?
C50 C51 C52 C53 0.3(10) . . . . ?
C51 C52 C53 C54 0.0(10) . . . . ?
C52 C53 C54 K1 -91.4(6) . . . . ?
C52 C53 C54 C49 0.0(10) . . . . ?
C54 C49 C50 C51 0.3(9) . . . . ?
C55 Si4 O4 Gd1 -17.7(9) . . . . ?
C55 Si4 O4 K1 158.6(2) . . . . ?
C55 Si4 C61 C62 97.4(5) . . . . ?
C55 Si4 C61 C66 -83.0(5) . . . . ?
C55 Si4 C67 C68 -22.5(5) . . . . ?
C55 Si4 C67 C72 154.5(4) . . . . ?
C55 C56 C57 C58 -0.2(10) . . . . ?
C56 C55 C60 C59 -1.5(9) . . . . ?
C56 C57 C58 C59 -0.5(11) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
C58 C59 C60 C55 0.8(11) . . . . ?
C60 C55 C56 C57 1.2(9) . . . . ?
C61 Si4 O4 Gd1 104.7(8) . . . . ?
C61 Si4 O4 K1 -78.9(2) . . . . ?
C61 Si4 C55 C56 -112.2(5) . . . . ?
C61 Si4 C55 C60 66.0(5) . . . . ?
C61 Si4 C67 C68 -138.5(5) . . . . ?
C61 Si4 C67 C72 38.6(5) . . . . ?
C61 C62 C63 C64 1.3(9) . . . . ?
C62 C61 C66 C65 2.1(8) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C63 C64 C65 C66 -1.4(9) . . . . ?
C64 C65 C66 C61 -0.2(9) . . . . ?
C66 C61 C62 C63 -2.7(8) . . . . ?
C67 Si4 O4 Gd1 -139.3(7) . . . . ?
C67 Si4 O4 K1 37.0(3) . . . . ?
C67 Si4 C55 C56 135.2(5) . . . . ?
C67 Si4 C55 C60 -46.6(5) . . . . ?
C67 Si4 C61 C62 -147.5(4) . . . . ?
C67 Si4 C61 C66 32.0(5) . . . . ?
C67 C68 C69 C70 -1.3(10) . . . . ?
C68 C67 C72 K1 -124.6(4) . . . . ?
C68 C67 C72 C71 0.1(9) . . . . ?
C68 C69 C70 C71 3.6(11) . . . . ?
C69 C70 C71 C72 -3.9(10) . . . . ?
C70 C71 C72 K1 111.9(6) . . . . ?
C70 C71 C72 C67 2.0(10) . . . . ?
C72 C67 C68 C69 -0.5(9) . . . . ?
C73 O5 C76 C75 2.8(6) . . . . ?
C73 C74 C75 C76 36.9(7) . . . . ?
C74 C75 C76 O5 -25.2(7) . . . . ?
C76 O5 C73 C74 21.1(7) . . . . ?
C77 O6 C80 C79 8.2(7) . . . . ?
C77 C78 C79 C80 37.0(8) . . . . ?
C78 C79 C80 O6 -28.6(8) . . . . ?
C80 O6 C77 C78 15.5(7) . . . . ?
C81 O7 C84 C83 18.0(14) . . . . ?
C81 O7 C84 C86 -17.9(14) . . . . ?
C81 C82 C83 C84 33(3) . . . . ?
C81 C85 C86 C84 -51(2) . . . . ?
C82 C83 C84 O7 -32(2) . . . . ?
C84 O7 C81 C82 4.8(17) . . . . ?
C84 O7 C81 C85 -16.8(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0001 2.0001 1.0000 -0.0283 -0.0035 0.2529
2.0001 -2.0001 -1.0000 0.0283 0.0035 -0.2529
-0.0000 0.9999 -1.9999 0.1465 0.0176 0.0257
0.0000 1.0000 1.9998 -0.1048 -0.1042 0.0241
-0.0000 -1.0000 -1.9998 0.1048 0.1042 -0.0241
0.0000 -1.9999 -0.9999 0.0211 0.1171 -0.0495
-0.0000 1.9999 0.9999 -0.0211 -0.1171 0.0495
-0.0000 1.9998 -1.0000 0.1046 -0.0562 0.0503
0.0000 -1.9998 1.0000 -0.1046 0.0562 -0.0503
0.0000 0.0000 0.9999 -0.0628 -0.0304 -0.0004
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 -0.771 0.000 0.500 746.4 151.8 '4 THF'
2 -0.555 0.500 0.000 746.4 151.8 '4 THF'
