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#$Date: 2024-04-05 02:28:20 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715409.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_7715409
loop_
_publ_author_name
'Selikhov, Alexander N.'
'Félix, Gautier'
'Lyubov, Dmitry M.'
'Nelyubina, Yulia V.'
'Cherkasov, Anton V.'
'Sene, Saad'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Tyutyunov, Andrey A.'
'Guari, Yannick'
'Larionova, Joulia'
'Trifonov, Alexander A.'
_publ_section_title
;
 Luminescent Er³⁺ based single molecule magnets with
 fluorinated alkoxide or aryloxide ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6352
_journal_page_last               6366
_journal_paper_doi               10.1039/d3dt04375d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C60 H10 Er1 F45 O4 Si1'
_chemical_formula_sum            'C60 H10 Er F45 O4 Si'
_chemical_formula_weight         1845.03
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.2887(3)
_cell_length_b                   17.2887(3)
_cell_length_c                   35.2684(5)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.36
_cell_volume                     9129.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.0999
_exptl_absorpt_correction_T_min  0.0605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.6056.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       prism
_exptl_crystal_F_000             5334
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+41.3159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4092
_reflns_number_total             4433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7715409
_shelxl_version_number           2014/6
_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   0.857
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C20 \\sim Si1-C20'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C20') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C20') = Uanis(C20)
4. Others
 Sof(C20')=Sof(H20F)=Sof(H20E)=Sof(H20D)=1-FVAR(1)
 Sof(C20)=Sof(H20C)=Sof(H20B)=Sof(H20A)=FVAR(1)
 Fixed Sof: O2(0.33333) H2(0.33333)
5.a Riding coordinates:
 O2(H2)
5.b Idealised Me refined as rotating group:
 C20(H20C,H20B,H20A), C20'(H20F,H20E,H20D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Er1 Er 0.6667 0.3333 0.59330(2) 0.02789(9) Uani 1 3 d S T P . .
Si1 Si 0.6667 0.3333 0.70744(7) 0.0644(6) Uani 1 3 d DS T P . .
F1 F 0.81880(17) 0.68593(15) 0.51715(7) 0.0501(5) Uani 1 1 d . . . . .
F2 F 0.7628(2) 0.7909(2) 0.54581(9) 0.0725(8) Uani 1 1 d . . . . .
F3 F 0.7122(2) 0.7758(2) 0.62006(9) 0.0743(9) Uani 1 1 d . . . . .
F4 F 0.71943(16) 0.65137(17) 0.66486(7) 0.0566(6) Uani 1 1 d . . . . .
F5 F 0.77366(15) 0.54548(15) 0.63722(7) 0.0468(5) Uani 1 1 d . . . . .
F6 F 0.85698(15) 0.41925(13) 0.61321(6) 0.0464(5) Uani 1 1 d . . . . .
F7 F 1.00489(18) 0.47164(16) 0.65036(6) 0.0521(6) Uani 1 1 d . . . . .
F8 F 1.14372(15) 0.64231(17) 0.64536(6) 0.0512(6) Uani 1 1 d . . . . .
F9 F 1.12788(13) 0.76115(14) 0.59955(6) 0.0439(5) Uani 1 1 d . . . . .
F10 F 0.97870(12) 0.70965(12) 0.56007(6) 0.0353(4) Uani 1 1 d . . . . .
F11 F 0.98985(12) 0.57982(14) 0.51647(6) 0.0371(4) Uani 1 1 d . . . . .
F12 F 0.98816(15) 0.56045(15) 0.44311(6) 0.0451(5) Uani 1 1 d . . . . .
F13 F 0.83518(18) 0.50068(16) 0.40241(6) 0.0521(6) Uani 1 1 d . . . . .
F14 F 0.68097(16) 0.46471(16) 0.43873(7) 0.0541(6) Uani 1 1 d . . . . .
F15 F 0.68162(13) 0.49246(15) 0.51264(7) 0.0483(5) Uani 1 1 d . . . . .
O1 O 0.75633(15) 0.45568(14) 0.57252(8) 0.0377(5) Uani 1 1 d . . . . .
O2 O 0.6425(11) 0.3030(10) 0.6594(2) 0.057(3) Uani 0.3333 1 d . . P A .
H2 H 0.5833 0.2591 0.6615 0.068 Uiso 0.3333 1 d R U P . .
C1 C 0.82374(19) 0.5385(2) 0.56255(9) 0.0303(6) Uani 1 1 d . . . . .
C2 C 0.7958(2) 0.6075(2) 0.57542(11) 0.0343(7) Uani 1 1 d . . . . .
C3 C 0.7929(2) 0.6727(2) 0.55355(12) 0.0414(8) Uani 1 1 d . . . . .
C4 C 0.7647(3) 0.7291(3) 0.56827(14) 0.0520(10) Uani 1 1 d . . . . .
C5 C 0.7393(3) 0.7216(3) 0.60565(13) 0.0510(10) Uani 1 1 d . . . . .
C6 C 0.7424(2) 0.6588(3) 0.62822(12) 0.0450(9) Uani 1 1 d . . . . .
C7 C 0.7705(2) 0.6035(2) 0.61309(11) 0.0376(7) Uani 1 1 d . . . . .
C8 C 0.9105(2) 0.5636(2) 0.58469(9) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.9214(2) 0.5056(2) 0.60829(9) 0.0332(7) Uani 1 1 d . . . . .
C10 C 0.9989(3) 0.5316(2) 0.62858(10) 0.0373(7) Uani 1 1 d . . . . .
C11 C 1.0694(2) 0.6175(2) 0.62606(9) 0.0373(7) Uani 1 1 d . . . . .
C12 C 1.0610(2) 0.6772(2) 0.60292(10) 0.0335(7) Uani 1 1 d . . . . .
C13 C 0.9832(2) 0.6501(2) 0.58312(9) 0.0297(6) Uani 1 1 d . . . . .
C14 C 0.8349(2) 0.5365(2) 0.51896(10) 0.0329(7) Uani 1 1 d . . . . .
C15 C 0.9110(2) 0.5528(2) 0.49939(10) 0.0327(6) Uani 1 1 d . . . . .
C16 C 0.9117(2) 0.5419(2) 0.46042(10) 0.0375(7) Uani 1 1 d . . . . .
C17 C 0.8347(3) 0.5119(2) 0.43964(11) 0.0426(8) Uani 1 1 d . . . . .
C18 C 0.7573(2) 0.4942(2) 0.45837(12) 0.0427(8) Uani 1 1 d . . . . .
C19 C 0.7584(2) 0.5074(2) 0.49686(11) 0.0391(8) Uani 1 1 d . . . . .
C20 C 0.7771(7) 0.3386(9) 0.7149(4) 0.097(3) Uani 0.617(11) 1 d D U P A 1
H20C H 0.7886 0.3392 0.7422 0.146 Uiso 0.617(11) 1 calc R U P A 1
H20B H 0.8249 0.3931 0.7033 0.146 Uiso 0.617(11) 1 calc R U P A 1
H20A H 0.7754 0.2863 0.7033 0.146 Uiso 0.617(11) 1 calc R U P A 1
C20' C 0.7436(13) 0.3326(14) 0.7452(5) 0.097(3) Uani 0.383(11) 1 d D U P A 2
H20F H 0.7149 0.3230 0.7700 0.146 Uiso 0.383(11) 1 calc R U P A 2
H20E H 0.7995 0.3901 0.7451 0.146 Uiso 0.383(11) 1 calc R U P A 2
H20D H 0.7564 0.2845 0.7400 0.146 Uiso 0.383(11) 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 0.0033 0.0016 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O1 107.77(8) 3_665 . ?
O1 Er1 O1 107.76(8) 3_665 2_655 ?
O1 Er1 O1 107.76(8) . 2_655 ?
O1 Er1 O2 105.7(7) . 2_655 ?
O1 Er1 O2 122.7(3) 2_655 2_655 ?
O1 Er1 O2 122.7(3) . . ?
O1 Er1 O2 105.7(7) 3_665 . ?
O1 Er1 O2 104.4(5) 3_665 2_655 ?
O1 Er1 O2 104.4(5) 2_655 . ?
O1 Er1 O2 105.7(7) 2_655 3_665 ?
O1 Er1 O2 122.7(3) 3_665 3_665 ?
O1 Er1 O2 104.4(5) . 3_665 ?
O2 Er1 O2 20.1(4) . 3_665 ?
O2 Er1 O2 20.1(4) . 2_655 ?
O2 Er1 O2 20.1(4) 2_655 3_665 ?
O2 Si1 O2 27.3(5) 2_655 3_665 ?
O2 Si1 O2 27.3(5) 2_655 . ?
O2 Si1 O2 27.3(5) 3_665 . ?
O2 Si1 C20 82.4(5) 2_655 . ?
O2 Si1 C20 82.4(5) . 3_665 ?
O2 Si1 C20 82.4(5) 3_665 2_655 ?
O2 Si1 C20 103.5(9) 3_665 3_665 ?
O2 Si1 C20 103.5(9) . . ?
O2 Si1 C20 103.5(9) 2_655 2_655 ?
O2 Si1 C20 107.6(9) 2_655 3_665 ?
O2 Si1 C20 107.6(9) 3_665 . ?
O2 Si1 C20 107.6(9) . 2_655 ?
O2 Si1 C20' 143.8(11) 3_665 . ?
O2 Si1 C20' 143.8(11) 2_655 3_665 ?
O2 Si1 C20' 137.8(11) 3_665 3_665 ?
O2 Si1 C20' 119.3(7) . 3_665 ?
O2 Si1 C20' 143.8(11) . 2_655 ?
O2 Si1 C20' 119.3(7) 3_665 2_655 ?
O2 Si1 C20' 119.3(7) 2_655 . ?
O2 Si1 C20' 137.8(11) 2_655 2_655 ?
O2 Si1 C20' 137.8(11) . . ?
C20 Si1 C20 118.1(2) . 2_655 ?
C20 Si1 C20 118.06(19) . 3_665 ?
C20 Si1 C20 118.06(19) 3_665 2_655 ?
C20' Si1 C20' 75.7(10) 3_665 2_655 ?
C20' Si1 C20' 75.7(10) . 2_655 ?
C20' Si1 C20' 75.7(10) . 3_665 ?
C1 O1 Er1 172.3(2) . . ?
Er1 O2 H2 105.2 . . ?
Si1 O2 Er1 152.6(5) . . ?
Si1 O2 H2 99.6 . . ?
O2 O2 Er1 79.95(18) 3_665 . ?
O2 O2 Er1 79.95(18) 2_655 . ?
O2 O2 Si1 76.3(3) 2_655 . ?
O2 O2 Si1 76.3(3) 3_665 . ?
O2 O2 O2 60.003(11) 3_665 2_655 ?
O2 O2 H2 124.6 3_665 . ?
O2 O2 H2 173.3 2_655 . ?
O1 C1 C2 107.3(2) . . ?
O1 C1 C8 111.3(3) . . ?
O1 C1 C14 106.4(2) . . ?
C8 C1 C2 105.4(2) . . ?
C8 C1 C14 113.1(2) . . ?
C14 C1 C2 113.2(3) . . ?
C3 C2 C1 127.6(3) . . ?
C3 C2 C7 115.7(3) . . ?
C7 C2 C1 116.7(3) . . ?
F1 C3 C2 121.7(3) . . ?
F1 C3 C4 116.3(4) . . ?
C2 C3 C4 122.0(4) . . ?
F2 C4 C3 119.6(4) . . ?
F2 C4 C5 120.5(4) . . ?
C5 C4 C3 119.9(4) . . ?
F3 C5 C4 120.2(4) . . ?
F3 C5 C6 120.0(4) . . ?
C6 C5 C4 119.8(3) . . ?
F4 C6 C5 120.7(3) . . ?
F4 C6 C7 119.8(4) . . ?
C5 C6 C7 119.5(4) . . ?
F5 C7 C2 121.1(3) . . ?
F5 C7 C6 115.8(3) . . ?
C6 C7 C2 123.1(4) . . ?
C9 C8 C1 124.2(3) . . ?
C9 C8 C13 115.2(3) . . ?
C13 C8 C1 120.6(3) . . ?
F6 C9 C8 122.7(3) . . ?
F6 C9 C10 114.9(3) . . ?
C10 C9 C8 122.4(3) . . ?
F7 C10 C9 119.0(3) . . ?
F7 C10 C11 120.4(3) . . ?
C11 C10 C9 120.6(3) . . ?
F8 C11 C10 120.7(3) . . ?
F8 C11 C12 120.7(3) . . ?
C10 C11 C12 118.7(3) . . ?
F9 C12 C11 120.6(3) . . ?
F9 C12 C13 119.6(3) . . ?
C13 C12 C11 119.8(3) . . ?
F10 C13 C8 118.7(3) . . ?
F10 C13 C12 117.9(3) . . ?
C12 C13 C8 123.4(3) . . ?
C15 C14 C1 127.2(3) . . ?
C15 C14 C19 115.3(3) . . ?
C19 C14 C1 117.2(3) . . ?
F11 C15 C14 122.9(3) . . ?
F11 C15 C16 114.5(3) . . ?
C14 C15 C16 122.6(3) . . ?
F12 C16 C15 119.5(3) . . ?
F12 C16 C17 120.0(3) . . ?
C17 C16 C15 120.4(3) . . ?
F13 C17 C16 120.4(4) . . ?
F13 C17 C18 121.1(3) . . ?
C16 C17 C18 118.4(3) . . ?
F14 C18 C17 119.7(4) . . ?
F14 C18 C19 120.1(3) . . ?
C19 C18 C17 120.2(3) . . ?
F15 C19 C14 120.5(3) . . ?
F15 C19 C18 116.6(3) . . ?
C18 C19 C14 123.0(3) . . ?
Si1 C20 H20C 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
Si1 C20' H20F 109.5 . . ?
Si1 C20' H20E 109.5 . . ?
Si1 C20' H20D 109.5 . . ?
H20F C20' H20E 109.5 . . ?
H20F C20' H20D 109.5 . . ?
H20E C20' H20D 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
Er1 O1 2.034(2) 3_665 ?
Er1 O1 2.034(2) . ?
Er1 O1 2.034(2) 2_655 ?
Er1 O2 2.380(8) 3_665 ?
Er1 O2 2.380(8) . ?
Er1 O2 2.380(8) 2_655 ?
Si1 O2 1.761(9) . ?
Si1 O2 1.761(9) 2_655 ?
Si1 O2 1.761(9) 3_665 ?
Si1 C20 1.885(10) . ?
Si1 C20 1.885(10) 3_665 ?
Si1 C20 1.885(10) 2_655 ?
Si1 C20' 1.886(13) . ?
Si1 C20' 1.886(13) 3_665 ?
Si1 C20' 1.886(13) 2_655 ?
F1 C3 1.341(5) . ?
F2 C4 1.344(5) . ?
F3 C5 1.341(4) . ?
F4 C6 1.339(5) . ?
F5 C7 1.337(4) . ?
F6 C9 1.355(4) . ?
F7 C10 1.335(4) . ?
F8 C11 1.322(4) . ?
F9 C12 1.334(4) . ?
F10 C13 1.344(4) . ?
F11 C15 1.343(4) . ?
F12 C16 1.342(4) . ?
F13 C17 1.328(4) . ?
F14 C18 1.345(4) . ?
F15 C19 1.340(4) . ?
O1 C1 1.365(4) . ?
O2 O2 0.831(16) 3_665 ?
O2 O2 0.831(16) 2_655 ?
O2 H2 0.9233 . ?
C1 C2 1.562(4) . ?
C1 C8 1.548(4) . ?
C1 C14 1.552(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.390(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.375(7) . ?
C5 C6 1.368(6) . ?
C6 C7 1.379(5) . ?
C8 C9 1.386(5) . ?
C8 C13 1.393(4) . ?
C9 C10 1.382(5) . ?
C10 C11 1.374(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.374(5) . ?
C14 C15 1.384(5) . ?
C14 C19 1.393(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.374(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.375(6) . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20A 0.9800 . ?
C20' H20F 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20D 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
F1 C3 C4 F2 1.4(6) . . . . ?
F1 C3 C4 C5 -178.3(4) . . . . ?
F2 C4 C5 F3 0.2(6) . . . . ?
F2 C4 C5 C6 -179.5(4) . . . . ?
F3 C5 C6 F4 -0.8(6) . . . . ?
F3 C5 C6 C7 -180.0(4) . . . . ?
F4 C6 C7 F5 -0.8(5) . . . . ?
F4 C6 C7 C2 -179.7(3) . . . . ?
F6 C9 C10 F7 0.8(4) . . . . ?
F6 C9 C10 C11 180.0(3) . . . . ?
F7 C10 C11 F8 -0.6(5) . . . . ?
F7 C10 C11 C12 179.3(3) . . . . ?
F8 C11 C12 F9 0.1(5) . . . . ?
F8 C11 C12 C13 -180.0(3) . . . . ?
F9 C12 C13 F10 1.8(4) . . . . ?
F9 C12 C13 C8 179.3(3) . . . . ?
F11 C15 C16 F12 -1.5(4) . . . . ?
F11 C15 C16 C17 178.0(3) . . . . ?
F12 C16 C17 F13 0.2(5) . . . . ?
F12 C16 C17 C18 -179.5(3) . . . . ?
F13 C17 C18 F14 0.2(5) . . . . ?
F13 C17 C18 C19 -179.1(3) . . . . ?
F14 C18 C19 F15 -2.2(5) . . . . ?
F14 C18 C19 C14 179.0(3) . . . . ?
O1 C1 C2 C3 -127.0(4) . . . . ?
O1 C1 C2 C7 52.8(4) . . . . ?
O1 C1 C8 C9 6.9(4) . . . . ?
O1 C1 C8 C13 -170.2(3) . . . . ?
O1 C1 C14 C15 -121.3(3) . . . . ?
O1 C1 C14 C19 52.4(4) . . . . ?
O2 Si1 O2 Er1 30.97(3) 3_665 . . . ?
O2 Si1 O2 Er1 -30.97(4) 2_655 . . . ?
O2 Si1 O2 O2 -61.94(8) 2_655 . . 3_665 ?
O2 Si1 O2 O2 61.94(7) 3_665 . . 2_655 ?
C1 C2 C3 F1 -2.7(5) . . . . ?
C1 C2 C3 C4 178.5(3) . . . . ?
C1 C2 C7 F5 2.6(5) . . . . ?
C1 C2 C7 C6 -178.6(3) . . . . ?
C1 C8 C9 F6 2.3(5) . . . . ?
C1 C8 C9 C10 -177.7(3) . . . . ?
C1 C8 C13 F10 -4.4(4) . . . . ?
C1 C8 C13 C12 178.1(3) . . . . ?
C1 C14 C15 F11 -5.2(5) . . . . ?
C1 C14 C15 C16 174.5(3) . . . . ?
C1 C14 C19 F15 7.8(5) . . . . ?
C1 C14 C19 C18 -173.4(3) . . . . ?
C2 C1 C8 C9 123.0(3) . . . . ?
C2 C1 C8 C13 -54.1(4) . . . . ?
C2 C1 C14 C15 121.0(3) . . . . ?
C2 C1 C14 C19 -65.3(4) . . . . ?
C2 C3 C4 F2 -179.7(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C2 C7 F5 -177.5(3) . . . . ?
C3 C2 C7 C6 1.3(5) . . . . ?
C3 C4 C5 F3 179.9(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 F4 178.9(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 F5 178.4(3) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C7 C2 C3 F1 177.5(3) . . . . ?
C7 C2 C3 C4 -1.4(5) . . . . ?
C8 C1 C2 C3 114.2(4) . . . . ?
C8 C1 C2 C7 -65.9(3) . . . . ?
C8 C1 C14 C15 1.2(4) . . . . ?
C8 C1 C14 C19 174.9(3) . . . . ?
C8 C9 C10 F7 -179.1(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C8 C13 F10 178.2(3) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C9 C10 C11 F8 -179.7(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 F9 -179.8(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 F10 -178.2(3) . . . . ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C13 C8 C9 F6 179.6(3) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C14 C1 C2 C3 -9.9(4) . . . . ?
C14 C1 C2 C7 169.9(3) . . . . ?
C14 C1 C8 C9 -112.8(3) . . . . ?
C14 C1 C8 C13 70.0(3) . . . . ?
C14 C15 C16 F12 178.8(3) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C14 C19 F15 -177.8(3) . . . . ?
C15 C14 C19 C18 1.0(5) . . . . ?
C15 C16 C17 F13 -179.3(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 F14 180.0(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 F15 177.1(3) . . . . ?
C17 C18 C19 C14 -1.7(6) . . . . ?
C19 C14 C15 F11 -179.0(3) . . . . ?
C19 C14 C15 C16 0.7(5) . . . . ?
C20 Si1 O2 Er1 171(3) 3_665 . . . ?
C20 Si1 O2 Er1 54(3) 2_655 . . . ?
C20 Si1 O2 Er1 -71(3) . . . . ?
C20 Si1 O2 O2 23(3) 2_655 . . 3_665 ?
C20 Si1 O2 O2 140(3) 3_665 . . 3_665 ?
C20 Si1 O2 O2 -40(3) . . . 2_655 ?
C20 Si1 O2 O2 -158(3) 3_665 . . 2_655 ?
C20 Si1 O2 O2 85(3) 2_655 . . 2_655 ?
C20 Si1 O2 O2 -102(3) . . . 3_665 ?
C20' Si1 O2 Er1 -88(4) . . . . ?
C20' Si1 O2 Er1 171(3) 3_665 . . . ?
C20' Si1 O2 Er1 64(4) 2_655 . . . ?
C20' Si1 O2 O2 95(4) 2_655 . . 2_655 ?
C20' Si1 O2 O2 -57(4) . . . 2_655 ?
C20' Si1 O2 O2 33(4) 2_655 . . 3_665 ?
C20' Si1 O2 O2 -158(3) 3_665 . . 2_655 ?
C20' Si1 O2 O2 -119(4) . . . 3_665 ?
C20' Si1 O2 O2 140(3) 3_665 . . 3_665 ?
