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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/7/71/54/7715408.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_7715408
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         'C62.294 H6.05 Er F45 O3, 0.244(C7 H8)'
_chemical_formula_sum            'C64 H8 Er F45 O3'
_chemical_formula_weight         1846.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                73.966(3)
_cell_angle_beta                 79.560(3)
_cell_angle_gamma                64.614(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5916(6)
_cell_length_b                   15.0450(5)
_cell_length_c                   18.6919(8)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.33
_cell_volume                     3310.1(2)
_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 0.966
_diffrn_measured_fraction_theta_max 0.965
_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  0.0843
_diffrn_reflns_av_unetI/netI     0.1711
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23913
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.821
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.1356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.5104.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       plate
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         12557
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0725
_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)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6906
_reflns_number_total             12557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_database_code               7715408
_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   0.972
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C62) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C63') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C58') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Er1) = Uanis(Er1')
Uanis(C60') = Uanis(C60)
Uanis(C62') = Uanis(C62)
Uanis(C64') = Uanis(C64)
Uanis(C61') = Uanis(C61)
Uanis(C58) = Uanis(C58')
Uanis(C63') = Uanis(C63)
Uanis(C59') = Uanis(C59)
3. Others
 Sof(Er1)=Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-
 FVAR(1)
 Sof(Er1')=Sof(C59')=Sof(H59')=Sof(C60')=Sof(H60')=Sof(C61')=Sof(H61')=
 Sof(C62')=Sof(H62')=Sof(C63')=Sof(H63')=Sof(C58')=Sof(C64')=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C59'(H59'), C60'(H60'),
 C61'(H61'), C62'(H62'), C63'(H63')
4.b Fitted hexagon refined as free rotating group:
 C58(C59,C60,C61,C62,C63), C59'(C60',C61',C62',C63',C58')
4.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C64'(H64D,H64E,H64F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
F1 F 0.5282(4) 0.7001(3) 0.3424(3) 0.0394(13) Uani 1 1 d . . . . .
O1 O 0.3903(5) 0.8838(4) 0.2959(3) 0.0261(13) Uani 1 1 d . . . . .
Er1 Er 0.35642(8) 0.80199(9) 0.23874(8) 0.0268(3) Uani 0.756(3) 1 d . . P A 1
C1 C 0.4293(7) 0.9228(5) 0.3383(5) 0.027(2) Uani 1 1 d . . . . .
Er1' Er 0.3747(3) 0.7722(3) 0.2667(2) 0.0268(3) Uani 0.244(3) 1 d . . P A 2
F2 F 0.7134(4) 0.5749(3) 0.3982(3) 0.0455(14) Uani 1 1 d . . . . .
C2 C 0.5338(7) 0.8404(6) 0.3753(5) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.2389(5) 0.7470(4) 0.2918(3) 0.0339(15) Uani 1 1 d . . . . .
F3 F 0.8295(4) 0.6362(4) 0.4620(3) 0.0472(14) Uani 1 1 d . . . . .
O3 O 0.4959(5) 0.7005(4) 0.1948(3) 0.0291(14) Uani 1 1 d . . . . .
C3 C 0.5768(7) 0.7398(5) 0.3742(4) 0.025(2) Uani 1 1 d . . . . .
F4 F 0.7491(5) 0.8323(4) 0.4720(3) 0.0556(17) Uani 1 1 d . . . . .
C4 C 0.6748(8) 0.6714(6) 0.4031(4) 0.030(2) Uani 1 1 d . . . . .
F5 F 0.5591(5) 0.9630(3) 0.4177(3) 0.0469(15) Uani 1 1 d . . . . .
C5 C 0.7330(7) 0.7022(7) 0.4362(5) 0.034(2) Uani 1 1 d . . . . .
F6 F 0.5717(4) 0.8795(3) 0.2121(3) 0.0374(12) Uani 1 1 d . . . . .
C6 C 0.6921(8) 0.8006(7) 0.4401(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.5960(8) 0.8675(6) 0.4118(5) 0.032(2) Uani 1 1 d . . . . .
F7 F 0.6431(5) 1.0059(4) 0.1119(3) 0.0661(18) Uani 1 1 d . . . . .
C8 C 0.4684(7) 1.0015(5) 0.2838(5) 0.026(2) Uani 1 1 d . . . . .
F8 F 0.5891(5) 1.1930(4) 0.1287(4) 0.077(2) Uani 1 1 d . . . . .
C9 C 0.5366(8) 0.9745(6) 0.2222(5) 0.037(2) Uani 1 1 d . . . . .
F9 F 0.4526(5) 1.2572(3) 0.2476(3) 0.0608(19) Uani 1 1 d . . . . .
F10 F 0.3788(5) 1.1343(3) 0.3490(3) 0.0436(14) Uani 1 1 d . . . . .
C10 C 0.5767(9) 1.0379(7) 0.1706(6) 0.045(3) Uani 1 1 d . . . . .
F11 F 0.4185(4) 0.8706(3) 0.5074(2) 0.0377(13) Uani 1 1 d . . . . .
C11 C 0.5497(9) 1.1317(7) 0.1800(6) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.4813(8) 1.1646(6) 0.2374(6) 0.041(3) Uani 1 1 d . . . . .
F12 F 0.2372(5) 0.9407(4) 0.5902(3) 0.0541(16) Uani 1 1 d . . . . .
C13 C 0.4420(7) 1.0988(6) 0.2906(5) 0.029(2) Uani 1 1 d . . . . .
F13 F 0.0470(5) 1.0706(4) 0.5286(3) 0.0568(16) Uani 1 1 d . . . . .
C14 C 0.3338(7) 0.9669(5) 0.3940(5) 0.0249(19) Uani 1 1 d . . . . .
F14 F 0.0472(4) 1.1367(4) 0.3773(3) 0.0507(15) Uani 1 1 d . . . . .
F15 F 0.2288(4) 1.0738(3) 0.2914(2) 0.0378(12) Uani 1 1 d . . . . .
C15 C 0.3295(8) 0.9369(6) 0.4711(5) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.2344(9) 0.9721(7) 0.5161(5) 0.040(2) Uani 1 1 d . . . . .
F16 F 0.3271(5) 0.7375(4) 0.4072(3) 0.0516(16) Uani 1 1 d . . . . .
C17 C 0.1390(8) 1.0370(6) 0.4840(5) 0.035(2) Uani 1 1 d . . . . .
F17 F 0.3176(5) 0.7271(4) 0.5498(3) 0.0535(17) Uani 1 1 d . . . . .
F18 F 0.1603(5) 0.6868(4) 0.6457(3) 0.0484(15) Uani 1 1 d . . . . .
C18 C 0.1397(8) 1.0706(6) 0.4087(5) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.2333(7) 1.0360(6) 0.3657(5) 0.029(2) Uani 1 1 d . . . . .
F19 F 0.0075(5) 0.6525(4) 0.5933(3) 0.0576(16) Uani 1 1 d . . . . .
C20 C 0.1625(7) 0.7158(6) 0.3339(5) 0.028(2) Uani 1 1 d . . . . .
F20 F 0.0134(4) 0.6638(4) 0.4471(3) 0.0468(14) Uani 1 1 d . . . . .
C21 C 0.1660(7) 0.7030(5) 0.4199(5) 0.027(2) Uani 1 1 d . . . . .
F21 F 0.1117(4) 0.9200(3) 0.3300(3) 0.0373(13) Uani 1 1 d . . . . .
F22 F -0.0696(4) 1.0755(3) 0.2865(3) 0.0411(13) Uani 1 1 d . . . . .
C22 C 0.2432(7) 0.7180(6) 0.4490(5) 0.036(2) Uani 1 1 d . . . . .
F23 F -0.2405(4) 1.0485(3) 0.2518(3) 0.0436(14) Uani 1 1 d . . . . .
C23 C 0.2409(8) 0.7111(6) 0.5237(6) 0.041(3) Uani 1 1 d . . . . .
C24 C 0.1619(8) 0.6910(6) 0.5735(5) 0.038(2) Uani 1 1 d . . . . .
F24 F -0.2220(4) 0.8592(3) 0.2626(3) 0.0402(13) Uani 1 1 d . . . . .
C25 C 0.0845(8) 0.6755(6) 0.5467(5) 0.035(2) Uani 1 1 d . . . . .
F25 F -0.0442(4) 0.7015(3) 0.3070(3) 0.0350(12) Uani 1 1 d . . . . .
C26 C 0.0893(7) 0.6828(6) 0.4708(5) 0.036(2) Uani 1 1 d . . . . .
F26 F 0.2361(4) 0.5053(3) 0.4316(3) 0.0395(13) Uani 1 1 d . . . . .
C27 C 0.0469(6) 0.8026(5) 0.3170(4) 0.0213(18) Uani 1 1 d . . . . .
F27 F 0.2610(5) 0.3467(3) 0.3846(3) 0.0516(15) Uani 1 1 d . . . . .
F28 F 0.2205(5) 0.3647(4) 0.2430(3) 0.0555(16) Uani 1 1 d . . . . .
C28 C 0.0323(7) 0.9004(6) 0.3113(4) 0.0255(19) Uani 1 1 d . . . . .
F29 F 0.1590(5) 0.5485(4) 0.1472(3) 0.0512(15) Uani 1 1 d . . . . .
C29 C -0.0610(8) 0.9826(6) 0.2900(5) 0.033(2) Uani 1 1 d . . . . .
F30 F 0.1336(4) 0.7106(3) 0.1919(2) 0.0330(12) Uani 1 1 d . . . . .
C30 C -0.1466(8) 0.9698(6) 0.2732(5) 0.032(2) Uani 1 1 d . . . . .
C31 C -0.1394(7) 0.8731(6) 0.2790(4) 0.0263(19) Uani 1 1 d . . . . .
F31 F 0.4471(4) 0.5776(3) 0.3126(3) 0.0349(12) Uani 1 1 d . . . . .
F32 F 0.4656(5) 0.3958(3) 0.3826(3) 0.0458(14) Uani 1 1 d . . . . .
C32 C -0.0428(7) 0.7925(6) 0.3008(4) 0.028(2) Uani 1 1 d . . . . .
F33 F 0.6123(5) 0.2304(3) 0.3334(3) 0.0542(18) Uani 1 1 d . . . . .
C33 C 0.1786(7) 0.6169(6) 0.3156(5) 0.028(2) Uani 1 1 d . . . . .
F34 F 0.7471(5) 0.2542(3) 0.2086(3) 0.0575(17) Uani 1 1 d . . . . .
C34 C 0.2129(7) 0.5213(6) 0.3608(5) 0.029(2) Uani 1 1 d . . . . .
F35 F 0.7328(4) 0.4380(3) 0.1362(3) 0.0427(14) Uani 1 1 d . . . . .
C35 C 0.2274(8) 0.4379(6) 0.3379(5) 0.037(2) Uani 1 1 d . . . . .
F36 F 0.6091(4) 0.7840(3) 0.0677(3) 0.0366(13) Uani 1 1 d . . . . .
C36 C 0.2095(8) 0.4458(6) 0.2661(5) 0.036(2) Uani 1 1 d . . . . .
C37 C 0.1779(7) 0.5377(7) 0.2177(5) 0.038(2) Uani 1 1 d . . . . .
F37 F 0.7782(5) 0.8345(4) 0.0570(3) 0.0515(16) Uani 1 1 d . . . . .
F38 F 0.9429(4) 0.7219(4) 0.1480(3) 0.0507(15) Uani 1 1 d . . . . .
C38 C 0.1643(7) 0.6223(6) 0.2423(5) 0.033(2) Uani 1 1 d . . . . .
C39 C 0.5782(7) 0.6211(5) 0.1689(4) 0.0238(19) Uani 1 1 d . . . . .
F39 F 0.9368(4) 0.5542(4) 0.2484(3) 0.0478(15) Uani 1 1 d . . . . .
C40 C 0.5893(7) 0.5159(5) 0.2200(5) 0.026(2) Uani 1 1 d . . . . .
F40 F 0.7736(4) 0.5016(3) 0.2611(2) 0.0350(12) Uani 1 1 d . . . . .
F41 F 0.3760(4) 0.6244(3) 0.1536(3) 0.0445(14) Uani 1 1 d . . . . .
C41 C 0.5250(7) 0.5010(6) 0.2837(5) 0.029(2) Uani 1 1 d . . . . .
F42 F 0.3061(5) 0.6273(4) 0.0298(3) 0.067(2) Uani 1 1 d . . . . .
C42 C 0.5321(8) 0.4046(6) 0.3217(5) 0.029(2) Uani 1 1 d . . . . .
F43 F 0.4392(6) 0.6125(4) -0.0971(3) 0.075(2) Uani 1 1 d . . . . .
C43 C 0.6066(9) 0.3222(6) 0.2957(6) 0.041(3) Uani 1 1 d . . . . .
F44 F 0.6421(6) 0.6052(4) -0.0993(3) 0.069(2) Uani 1 1 d . . . . .
C44 C 0.6752(8) 0.3342(6) 0.2340(6) 0.041(3) Uani 1 1 d . . . . .
F45 F 0.7153(4) 0.6041(3) 0.0217(3) 0.0437(13) Uani 1 1 d . . . . .
C45 C 0.6642(8) 0.4311(6) 0.1966(5) 0.032(2) Uani 1 1 d . . . . .
C46 C 0.6835(7) 0.6384(6) 0.1630(5) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.6894(8) 0.7245(6) 0.1125(5) 0.034(2) Uani 1 1 d . . . . .
C48 C 0.7760(8) 0.7526(6) 0.1071(5) 0.036(2) Uani 1 1 d . . . . .
C49 C 0.8591(8) 0.6938(7) 0.1545(5) 0.041(2) Uani 1 1 d . . . . .
C50 C 0.8560(8) 0.6111(6) 0.2045(5) 0.039(3) Uani 1 1 d . . . . .
C51 C 0.7695(7) 0.5839(6) 0.2087(4) 0.029(2) Uani 1 1 d . . . . .
C52 C 0.5479(7) 0.6188(5) 0.0934(4) 0.0244(19) Uani 1 1 d . . . . .
C53 C 0.4444(8) 0.6231(6) 0.0913(5) 0.030(2) Uani 1 1 d . . . . .
C54 C 0.4065(9) 0.6240(6) 0.0271(6) 0.044(3) Uani 1 1 d . . . . .
C55 C 0.4734(10) 0.6168(6) -0.0361(6) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.5753(10) 0.6128(6) -0.0365(5) 0.040(3) Uani 1 1 d . . . . .
C57 C 0.6129(7) 0.6103(5) 0.0278(5) 0.027(2) Uani 1 1 d . . . . .
C58 C 0.2775(9) 1.0430(6) 0.1184(6) 0.043(3) Uani 0.756(3) 1 d G . P A 1
C59 C 0.1830(8) 1.0283(7) 0.1488(6) 0.064(5) Uani 0.756(3) 1 d G U P A 1
H59 H 0.1264 1.0766 0.1732 0.076 Uiso 0.756(3) 1 calc R U P A 1
C60 C 0.1712(8) 0.9431(8) 0.1436(6) 0.051(4) Uani 0.756(3) 1 d G . P A 1
H60 H 0.1065 0.9330 0.1643 0.061 Uiso 0.756(3) 1 calc R U P A 1
C61 C 0.2539(10) 0.8725(7) 0.1079(6) 0.058(4) Uani 0.756(3) 1 d G . P A 1
H61 H 0.2458 0.8142 0.1043 0.070 Uiso 0.756(3) 1 calc R U P A 1
C62 C 0.3485(9) 0.8871(8) 0.0775(7) 0.083(6) Uani 0.756(3) 1 d G U P A 1
H62 H 0.4050 0.8389 0.0532 0.099 Uiso 0.756(3) 1 calc R U P A 1
C63 C 0.3603(8) 0.9724(8) 0.0828(6) 0.056(4) Uani 0.756(3) 1 d G . P A 1
H63 H 0.4249 0.9824 0.0620 0.068 Uiso 0.756(3) 1 calc R U P A 1
C64 C 0.2920(12) 1.1331(10) 0.1187(7) 0.060(4) Uani 0.756(3) 1 d . . P A 1
H64A H 0.2296 1.1931 0.0974 0.090 Uiso 0.756(3) 1 calc R U P A 1
H64B H 0.3592 1.1328 0.0887 0.090 Uiso 0.756(3) 1 calc R U P A 1
H64C H 0.2970 1.1341 0.1700 0.090 Uiso 0.756(3) 1 calc R U P A 1
C59' C 0.287(3) 1.001(2) 0.132(2) 0.064(5) Uani 0.244(3) 1 d G . P A 2
H59' H 0.3012 1.0487 0.1484 0.076 Uiso 0.244(3) 1 calc R U P A 2
C60' C 0.188(3) 0.990(3) 0.1550(18) 0.051(4) Uani 0.244(3) 1 d G . P A 2
H60' H 0.1355 1.0310 0.1863 0.061 Uiso 0.244(3) 1 calc R U P A 2
C61' C 0.168(3) 0.920(3) 0.132(2) 0.058(4) Uani 0.244(3) 1 d G U P A 2
H61' H 0.1004 0.9132 0.1471 0.070 Uiso 0.244(3) 1 calc R U P A 2
C62' C 0.245(3) 0.861(3) 0.086(2) 0.083(6) Uani 0.244(3) 1 d G . P A 2
H62' H 0.2309 0.8132 0.0699 0.099 Uiso 0.244(3) 1 calc R U P A 2
C63' C 0.344(3) 0.872(3) 0.063(2) 0.056(4) Uani 0.244(3) 1 d G U P A 2
H63' H 0.3965 0.8309 0.0320 0.068 Uiso 0.244(3) 1 calc R U P A 2
C58' C 0.364(3) 0.941(3) 0.087(2) 0.043(3) Uani 0.244(3) 1 d G U P A 2
C64' C 0.444(4) 0.992(3) 0.058(2) 0.060(4) Uani 0.244(3) 1 d . . P A 2
H64D H 0.4369 1.0225 0.0048 0.090 Uiso 0.244(3) 1 calc R U P A 2
H64E H 0.5186 0.9415 0.0661 0.090 Uiso 0.244(3) 1 calc R U P A 2
H64F H 0.4277 1.0444 0.0854 0.090 Uiso 0.244(3) 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'
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
C3 F1 Er1' 133.7(4) . . ?
C1 O1 Er1 169.7(5) . . ?
C1 O1 Er1' 154.1(5) . . ?
O1 Er1 O2 115.3(2) . . ?
O1 Er1 C60 108.6(2) . . ?
O1 Er1 C61 127.6(2) . . ?
O1 Er1 C62 113.5(2) . . ?
O2 Er1 C60 80.9(2) . . ?
O2 Er1 C61 90.0(3) . . ?
O2 Er1 C62 117.6(3) . . ?
O3 Er1 O1 112.3(2) . . ?
O3 Er1 O2 115.7(2) . . ?
O3 Er1 C60 120.7(3) . . ?
O3 Er1 C61 93.2(3) . . ?
O3 Er1 C62 76.7(2) . . ?
C61 Er1 C60 27.58(10) . . ?
C61 Er1 C62 28.07(12) . . ?
C62 Er1 C60 47.92(13) . . ?
O1 C1 C2 110.6(6) . . ?
O1 C1 C8 107.4(6) . . ?
O1 C1 C14 105.8(6) . . ?
C8 C1 C2 104.5(7) . . ?
C14 C1 C2 114.2(7) . . ?
C14 C1 C8 114.3(6) . . ?
F1 Er1' F16 64.98(19) . . ?
F1 Er1' F31 66.04(16) . . ?
O1 Er1' F1 71.30(19) . . ?
O1 Er1' O3 115.9(3) . . ?
O1 Er1' F16 77.8(2) . . ?
O1 Er1' F31 135.6(2) . . ?
O2 Er1' F1 126.3(3) . . ?
O2 Er1' O1 122.4(3) . . ?
O2 Er1' O3 120.9(2) . . ?
O2 Er1' F16 68.4(2) . . ?
O2 Er1' F31 76.7(2) . . ?
O3 Er1' F1 79.8(2) . . ?
O3 Er1' F16 136.1(3) . . ?
O3 Er1' F31 68.3(2) . . ?
F16 Er1' F31 73.70(19) . . ?
C3 C2 C1 125.8(7) . . ?
C3 C2 C7 114.4(8) . . ?
C7 C2 C1 119.8(7) . . ?
C20 O2 Er1 172.7(5) . . ?
C20 O2 Er1' 158.6(5) . . ?
C39 O3 Er1 169.0(5) . . ?
C39 O3 Er1' 157.6(5) . . ?
F1 C3 C2 122.7(7) . . ?
F1 C3 C4 114.3(6) . . ?
C2 C3 C4 123.0(7) . . ?
F2 C4 C3 119.9(7) . . ?
F2 C4 C5 120.0(8) . . ?
C5 C4 C3 120.1(7) . . ?
F3 C5 C4 119.8(8) . . ?
F3 C5 C6 121.5(7) . . ?
C6 C5 C4 118.7(8) . . ?
F4 C6 C5 119.3(8) . . ?
F4 C6 C7 119.5(8) . . ?
C7 C6 C5 121.2(8) . . ?
F5 C7 C2 118.8(8) . . ?
F5 C7 C6 118.7(7) . . ?
C6 C7 C2 122.5(8) . . ?
C9 C8 C1 118.5(7) . . ?
C9 C8 C13 115.2(8) . . ?
C13 C8 C1 126.4(8) . . ?
F6 C9 C8 120.0(7) . . ?
F6 C9 C10 116.5(9) . . ?
C10 C9 C8 123.4(9) . . ?
F7 C10 C9 119.9(9) . . ?
F7 C10 C11 120.8(9) . . ?
C11 C10 C9 119.3(11) . . ?
F8 C11 C10 118.6(11) . . ?
C12 C11 F8 120.5(9) . . ?
C12 C11 C10 120.9(9) . . ?
F9 C12 C11 122.1(9) . . ?
F9 C12 C13 118.5(10) . . ?
C11 C12 C13 119.4(8) . . ?
C8 C13 C12 121.8(9) . . ?
F10 C13 C8 121.6(7) . . ?
F10 C13 C12 116.7(7) . . ?
C15 C14 C1 127.5(7) . . ?
C15 C14 C19 113.8(8) . . ?
C19 C14 C1 118.0(7) . . ?
F11 C15 C14 121.5(9) . . ?
F11 C15 C16 115.5(8) . . ?
C14 C15 C16 123.0(8) . . ?
F12 C16 C15 119.5(9) . . ?
F12 C16 C17 121.0(9) . . ?
C17 C16 C15 119.5(8) . . ?
C22 F16 Er1' 132.2(5) . . ?
F13 C17 C16 118.8(8) . . ?
F13 C17 C18 121.5(8) . . ?
C18 C17 C16 119.5(9) . . ?
F14 C18 C17 119.7(9) . . ?
F14 C18 C19 120.2(8) . . ?
C19 C18 C17 120.0(8) . . ?
F15 C19 C14 119.0(8) . . ?
F15 C19 C18 117.0(7) . . ?
C18 C19 C14 124.0(8) . . ?
O2 C20 C21 113.1(6) . . ?
O2 C20 C27 108.3(6) . . ?
O2 C20 C33 107.8(7) . . ?
C27 C20 C21 102.7(6) . . ?
C33 C20 C21 111.5(6) . . ?
C33 C20 C27 113.5(6) . . ?
C22 C21 C20 122.7(8) . . ?
C26 C21 C20 122.2(7) . . ?
C26 C21 C22 114.9(8) . . ?
F16 C22 C21 123.6(8) . . ?
F16 C22 C23 114.9(7) . . ?
C23 C22 C21 121.4(9) . . ?
F17 C23 C22 119.5(9) . . ?
F17 C23 C24 118.4(8) . . ?
C24 C23 C22 122.1(8) . . ?
F18 C24 C23 120.9(8) . . ?
F18 C24 C25 121.1(9) . . ?
C23 C24 C25 118.0(9) . . ?
F19 C25 C24 120.4(8) . . ?
F19 C25 C26 121.2(7) . . ?
C24 C25 C26 118.4(9) . . ?
F20 C26 C21 118.4(8) . . ?
F20 C26 C25 116.4(8) . . ?
C21 C26 C25 125.1(7) . . ?
C28 C27 C20 118.8(6) . . ?
C28 C27 C32 114.4(7) . . ?
C32 C27 C20 126.5(6) . . ?
F21 C28 C27 120.2(7) . . ?
F21 C28 C29 115.7(6) . . ?
C29 C28 C27 124.1(7) . . ?
F22 C29 C28 120.6(7) . . ?
F22 C29 C30 119.6(8) . . ?
C30 C29 C28 119.8(7) . . ?
F23 C30 C29 122.1(7) . . ?
F23 C30 C31 118.0(7) . . ?
C29 C30 C31 119.9(8) . . ?
F24 C31 C30 120.7(7) . . ?
F24 C31 C32 121.4(6) . . ?
C32 C31 C30 117.9(7) . . ?
C41 F31 Er1' 132.5(5) . . ?
F25 C32 C27 122.2(7) . . ?
F25 C32 C31 113.8(6) . . ?
C31 C32 C27 123.9(7) . . ?
C34 C33 C20 128.4(7) . . ?
C34 C33 C38 115.0(7) . . ?
C38 C33 C20 116.4(7) . . ?
F26 C34 C33 120.7(6) . . ?
F26 C34 C35 115.9(7) . . ?
C35 C34 C33 123.4(8) . . ?
F27 C35 C34 120.6(8) . . ?
F27 C35 C36 119.0(7) . . ?
C34 C35 C36 120.3(8) . . ?
F28 C36 C35 121.2(8) . . ?
F28 C36 C37 119.3(8) . . ?
C37 C36 C35 119.5(7) . . ?
F29 C37 C36 121.3(7) . . ?
F29 C37 C38 119.5(8) . . ?
C36 C37 C38 119.2(8) . . ?
F30 C38 C33 121.1(6) . . ?
F30 C38 C37 116.4(8) . . ?
C33 C38 C37 122.5(8) . . ?
O3 C39 C40 112.9(7) . . ?
O3 C39 C46 106.2(6) . . ?
O3 C39 C52 108.5(6) . . ?
C46 C39 C40 111.8(6) . . ?
C46 C39 C52 113.8(7) . . ?
C52 C39 C40 103.8(5) . . ?
C41 C40 C39 125.3(7) . . ?
C41 C40 C45 116.7(7) . . ?
C45 C40 C39 117.8(8) . . ?
F31 C41 C40 123.1(7) . . ?
F31 C41 C42 115.0(8) . . ?
C40 C41 C42 121.8(8) . . ?
F32 C42 C41 118.6(8) . . ?
F32 C42 C43 121.9(7) . . ?
C43 C42 C41 119.5(9) . . ?
F33 C43 C42 118.4(10) . . ?
F33 C43 C44 121.5(9) . . ?
C44 C43 C42 120.1(8) . . ?
F34 C44 C43 120.0(8) . . ?
F34 C44 C45 121.0(10) . . ?
C43 C44 C45 118.8(9) . . ?
F35 C45 C40 121.0(7) . . ?
F35 C45 C44 116.1(8) . . ?
C40 C45 C44 122.9(10) . . ?
C47 C46 C39 117.8(7) . . ?
C51 C46 C39 126.6(7) . . ?
C51 C46 C47 115.1(7) . . ?
F36 C47 C46 119.9(7) . . ?
F36 C47 C48 117.2(7) . . ?
C48 C47 C46 122.8(8) . . ?
F37 C48 C47 120.2(8) . . ?
F37 C48 C49 121.3(8) . . ?
C49 C48 C47 118.5(8) . . ?
F38 C49 C48 117.6(8) . . ?
C50 C49 F38 121.8(8) . . ?
C50 C49 C48 120.6(8) . . ?
F39 C50 C49 120.1(8) . . ?
F39 C50 C51 119.8(7) . . ?
C49 C50 C51 120.0(8) . . ?
F40 C51 C46 121.9(7) . . ?
F40 C51 C50 115.2(7) . . ?
C50 C51 C46 122.9(7) . . ?
C53 C52 C39 117.0(8) . . ?
C57 C52 C39 127.6(7) . . ?
C57 C52 C53 115.3(7) . . ?
F41 C53 C52 120.6(7) . . ?
F41 C53 C54 116.7(8) . . ?
C54 C53 C52 122.7(9) . . ?
F42 C54 C53 119.1(10) . . ?
F42 C54 C55 121.3(8) . . ?
C55 C54 C53 119.6(9) . . ?
F43 C55 C54 119.8(10) . . ?
F43 C55 C56 120.7(10) . . ?
C54 C55 C56 119.5(8) . . ?
F44 C56 C55 119.6(8) . . ?
F44 C56 C57 119.7(10) . . ?
C55 C56 C57 120.6(10) . . ?
F45 C57 C52 122.1(7) . . ?
F45 C57 C56 115.7(8) . . ?
C56 C57 C52 122.2(9) . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C64 122.5(9) . . ?
C63 C58 C64 117.5(9) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
Er1 C60 H60 110.0 . . ?
C59 C60 Er1 93.2(3) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 Er1 66.5(4) . . ?
C61 C60 H60 120.0 . . ?
Er1 C61 H61 101.0 . . ?
C60 C61 Er1 85.9(4) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 Er1 83.2(4) . . ?
C62 C61 H61 120.0 . . ?
Er1 C62 H62 107.7 . . ?
C61 C62 Er1 68.8(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 Er1 93.3(3) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60' C59' H59' 120.0 . . ?
C60' C59' C58' 120.0 . . ?
C58' C59' H59' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
C59' C60' C61' 120.0 . . ?
C61' C60' H60' 120.0 . . ?
C60' C61' H61' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C62' C61' H61' 120.0 . . ?
C61' C62' H62' 120.0 . . ?
C61' C62' C63' 120.0 . . ?
C63' C62' H62' 120.0 . . ?
C62' C63' H63' 120.0 . . ?
C58' C63' C62' 120.0 . . ?
C58' C63' H63' 120.0 . . ?
C59' C58' C64' 104(3) . . ?
C63' C58' C59' 120.0 . . ?
C63' C58' C64' 133(3) . . ?
C58' C64' H64D 109.5 . . ?
C58' C64' H64E 109.5 . . ?
C58' C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 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
F1 Er1' 2.410(6) . ?
F1 C3 1.349(8) . ?
O1 Er1 2.063(4) . ?
O1 C1 1.390(8) . ?
O1 Er1' 2.003(5) . ?
Er1 O2 2.080(5) . ?
Er1 O3 2.061(6) . ?
Er1 C60 2.994(10) . ?
Er1 C61 2.753(11) . ?
Er1 C62 2.933(13) . ?
C1 C2 1.551(11) . ?
C1 C8 1.549(10) . ?
C1 C14 1.537(12) . ?
Er1' O2 1.990(6) . ?
Er1' O3 2.040(6) . ?
Er1' F16 2.550(7) . ?
Er1' F31 2.593(5) . ?
F2 C4 1.339(8) . ?
C2 C3 1.374(10) . ?
C2 C7 1.417(10) . ?
O2 C20 1.354(9) . ?
F3 C5 1.336(9) . ?
O3 C39 1.374(9) . ?
C3 C4 1.380(11) . ?
F4 C6 1.351(9) . ?
C4 C5 1.369(11) . ?
F5 C7 1.333(8) . ?
C5 C6 1.359(12) . ?
F6 C9 1.355(9) . ?
C6 C7 1.352(12) . ?
F7 C10 1.345(11) . ?
C8 C9 1.378(12) . ?
C8 C13 1.387(10) . ?
F8 C11 1.344(10) . ?
C9 C10 1.374(12) . ?
F9 C12 1.335(9) . ?
F10 C13 1.343(10) . ?
C10 C11 1.351(13) . ?
F11 C15 1.344(9) . ?
C11 C12 1.342(14) . ?
C12 C13 1.403(12) . ?
F12 C16 1.335(10) . ?
F13 C17 1.352(10) . ?
C14 C15 1.385(11) . ?
C14 C19 1.402(11) . ?
F14 C18 1.337(9) . ?
F15 C19 1.350(9) . ?
C15 C16 1.386(13) . ?
C16 C17 1.367(12) . ?
F16 C22 1.355(10) . ?
C17 C18 1.357(11) . ?
F17 C23 1.358(9) . ?
F18 C24 1.330(10) . ?
C18 C19 1.352(12) . ?
F19 C25 1.337(10) . ?
C20 C21 1.573(11) . ?
C20 C27 1.570(11) . ?
C20 C33 1.535(9) . ?
F20 C26 1.353(9) . ?
C21 C22 1.386(10) . ?
C21 C26 1.355(12) . ?
F21 C28 1.357(8) . ?
F22 C29 1.336(8) . ?
C22 C23 1.368(12) . ?
F23 C30 1.349(9) . ?
C23 C24 1.368(13) . ?
C24 C25 1.370(11) . ?
F24 C31 1.326(8) . ?
C25 C26 1.385(12) . ?
F25 C32 1.351(7) . ?
F26 C34 1.349(9) . ?
C27 C28 1.374(10) . ?
C27 C32 1.386(10) . ?
F27 C35 1.342(9) . ?
F28 C36 1.346(8) . ?
C28 C29 1.364(11) . ?
F29 C37 1.339(10) . ?
C29 C30 1.358(11) . ?
F30 C38 1.343(9) . ?
C30 C31 1.391(10) . ?
C31 C32 1.384(11) . ?
F31 C41 1.353(9) . ?
F32 C42 1.333(10) . ?
F33 C43 1.341(9) . ?
C33 C34 1.378(10) . ?
C33 C38 1.392(11) . ?
F34 C44 1.330(10) . ?
C34 C35 1.360(10) . ?
F35 C45 1.338(10) . ?
C35 C36 1.371(12) . ?
F36 C47 1.331(9) . ?
C36 C37 1.362(11) . ?
C37 C38 1.400(11) . ?
F37 C48 1.334(9) . ?
F38 C49 1.352(9) . ?
C39 C40 1.565(10) . ?
C39 C46 1.541(11) . ?
C39 C52 1.555(10) . ?
F39 C50 1.320(9) . ?
C40 C41 1.370(12) . ?
C40 C45 1.375(12) . ?
F40 C51 1.336(8) . ?
F41 C53 1.352(10) . ?
C41 C42 1.397(10) . ?
F42 C54 1.337(11) . ?
C42 C43 1.371(13) . ?
F43 C55 1.333(9) . ?
C43 C44 1.368(14) . ?
F44 C56 1.348(11) . ?
C44 C45 1.387(11) . ?
F45 C57 1.339(9) . ?
C46 C47 1.400(11) . ?
C46 C51 1.386(11) . ?
C47 C48 1.391(11) . ?
C48 C49 1.385(12) . ?
C49 C50 1.346(12) . ?
C50 C51 1.385(12) . ?
C52 C53 1.388(11) . ?
C52 C57 1.377(11) . ?
C53 C54 1.383(11) . ?
C54 C55 1.352(14) . ?
C55 C56 1.359(14) . ?
C56 C57 1.374(11) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 C64 1.453(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C59' H59' 0.9500 . ?
C59' C60' 1.3900 . ?
C59' C58' 1.3900 . ?
C60' H60' 0.9500 . ?
C60' C61' 1.3900 . ?
C61' H61' 0.9500 . ?
C61' C62' 1.3900 . ?
C62' H62' 0.9500 . ?
C62' C63' 1.3900 . ?
C63' H63' 0.9500 . ?
C63' C58' 1.3900 . ?
C58' C64' 1.52(5) . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 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 -0.2(11) . . . . ?
F1 C3 C4 C5 179.3(8) . . . . ?
O1 C1 C2 C3 -6.8(12) . . . . ?
O1 C1 C2 C7 170.6(8) . . . . ?
O1 C1 C8 C9 -49.4(10) . . . . ?
O1 C1 C8 C13 131.0(8) . . . . ?
O1 C1 C14 C15 117.4(8) . . . . ?
O1 C1 C14 C19 -53.0(8) . . . . ?
Er1 O1 C1 C2 -1(3) . . . . ?
Er1 O1 C1 C8 112(3) . . . . ?
Er1 O1 C1 C14 -125(3) . . . . ?
Er1 O3 C39 C40 -39(3) . . . . ?
Er1 O3 C39 C46 -162(2) . . . . ?
Er1 O3 C39 C52 75(3) . . . . ?
Er1 C60 C61 C62 -79.7(3) . . . . ?
Er1 C61 C62 C63 -81.2(4) . . . . ?
Er1 C62 C63 C58 -67.3(4) . . . . ?
C1 C2 C3 F1 -3.0(13) . . . . ?
C1 C2 C3 C4 174.7(8) . . . . ?
C1 C2 C7 F5 4.3(12) . . . . ?
C1 C2 C7 C6 -174.9(8) . . . . ?
C1 C8 C9 F6 -2.7(11) . . . . ?
C1 C8 C9 C10 -179.6(8) . . . . ?
C1 C8 C13 F10 1.5(12) . . . . ?
C1 C8 C13 C12 -179.5(8) . . . . ?
C1 C14 C15 F11 8.9(11) . . . . ?
C1 C14 C15 C16 -170.9(7) . . . . ?
C1 C14 C19 F15 -11.1(10) . . . . ?
C1 C14 C19 C18 171.3(7) . . . . ?
Er1' F1 C3 C2 8.1(12) . . . . ?
Er1' F1 C3 C4 -169.8(5) . . . . ?
Er1' O1 C1 C2 21.8(16) . . . . ?
Er1' O1 C1 C8 135.3(10) . . . . ?
Er1' O1 C1 C14 -102.3(12) . . . . ?
Er1' O2 C20 C21 20.3(17) . . . . ?
Er1' O2 C20 C27 133.3(12) . . . . ?
Er1' O2 C20 C33 -103.5(14) . . . . ?
Er1' O3 C39 C40 7.4(16) . . . . ?
Er1' O3 C39 C46 -115.4(12) . . . . ?
Er1' O3 C39 C52 121.9(11) . . . . ?
Er1' F16 C22 C21 6.7(12) . . . . ?
Er1' F16 C22 C23 -175.0(5) . . . . ?
Er1' F31 C41 C40 3.9(11) . . . . ?
Er1' F31 C41 C42 -173.4(4) . . . . ?
F2 C4 C5 F3 1.5(13) . . . . ?
F2 C4 C5 C6 179.7(8) . . . . ?
C2 C1 C8 C9 68.1(8) . . . . ?
C2 C1 C8 C13 -111.4(9) . . . . ?
C2 C1 C14 C15 -4.5(10) . . . . ?
C2 C1 C14 C19 -174.9(6) . . . . ?
C2 C3 C4 F2 -178.0(8) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
O2 C20 C21 C22 -2.8(11) . . . . ?
O2 C20 C21 C26 172.9(7) . . . . ?
O2 C20 C27 C28 -42.6(10) . . . . ?
O2 C20 C27 C32 131.7(8) . . . . ?
O2 C20 C33 C34 112.5(9) . . . . ?
O2 C20 C33 C38 -62.6(9) . . . . ?
F3 C5 C6 F4 -1.2(13) . . . . ?
F3 C5 C6 C7 178.0(9) . . . . ?
O3 C39 C40 C41 0.7(10) . . . . ?
O3 C39 C40 C45 175.6(6) . . . . ?
O3 C39 C46 C47 -63.5(9) . . . . ?
O3 C39 C46 C51 108.4(9) . . . . ?
O3 C39 C52 C53 -50.0(8) . . . . ?
O3 C39 C52 C57 131.9(8) . . . . ?
C3 C2 C7 F5 -178.0(7) . . . . ?
C3 C2 C7 C6 2.8(13) . . . . ?
C3 C4 C5 F3 -178.0(8) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
F4 C6 C7 C2 177.8(8) . . . . ?
F4 C6 C7 F5 -1.5(13) . . . . ?
C4 C5 C6 F4 -179.4(8) . . . . ?
C4 C5 C6 C7 -0.2(14) . . . . ?
C5 C6 C7 C2 -1.4(15) . . . . ?
C5 C6 C7 F5 179.4(8) . . . . ?
F6 C9 C10 F7 2.9(12) . . . . ?
F6 C9 C10 C11 -176.3(8) . . . . ?
C7 C2 C3 F1 179.5(8) . . . . ?
C7 C2 C3 C4 -2.8(13) . . . . ?
F7 C10 C11 F8 1.2(14) . . . . ?
F7 C10 C11 C12 178.4(8) . . . . ?
C8 C1 C2 C3 -122.1(9) . . . . ?
C8 C1 C2 C7 55.3(10) . . . . ?
C8 C1 C14 C15 -124.7(8) . . . . ?
C8 C1 C14 C19 64.9(8) . . . . ?
C8 C9 C10 F7 179.9(8) . . . . ?
C8 C9 C10 C11 0.8(14) . . . . ?
F8 C11 C12 F9 -2.3(14) . . . . ?
F8 C11 C12 C13 -179.5(8) . . . . ?
C9 C8 C13 F10 -178.1(7) . . . . ?
C9 C8 C13 C12 0.9(12) . . . . ?
C9 C10 C11 F8 -179.7(8) . . . . ?
C9 C10 C11 C12 -2.5(14) . . . . ?
F9 C12 C13 C8 -179.9(7) . . . . ?
F9 C12 C13 F10 -0.9(11) . . . . ?
C10 C11 C12 F9 -179.4(8) . . . . ?
C10 C11 C12 C13 3.4(14) . . . . ?
F11 C15 C16 F12 1.2(11) . . . . ?
F11 C15 C16 C17 -177.7(7) . . . . ?
C11 C12 C13 C8 -2.6(13) . . . . ?
C11 C12 C13 F10 176.4(8) . . . . ?
F12 C16 C17 F13 1.1(13) . . . . ?
F12 C16 C17 C18 177.4(7) . . . . ?
C13 C8 C9 F6 176.9(6) . . . . ?
C13 C8 C9 C10 0.0(12) . . . . ?
F13 C17 C18 F14 -1.5(12) . . . . ?
F13 C17 C18 C19 179.5(7) . . . . ?
C14 C1 C2 C3 112.3(9) . . . . ?
C14 C1 C2 C7 -70.3(10) . . . . ?
C14 C1 C8 C9 -166.3(7) . . . . ?
C14 C1 C8 C13 14.1(11) . . . . ?
C14 C15 C16 F12 -179.0(7) . . . . ?
C14 C15 C16 C17 2.1(13) . . . . ?
F14 C18 C19 C14 179.8(7) . . . . ?
F14 C18 C19 F15 2.2(11) . . . . ?
C15 C14 C19 F15 177.2(6) . . . . ?
C15 C14 C19 C18 -0.4(11) . . . . ?
C15 C16 C17 F13 180.0(7) . . . . ?
C15 C16 C17 C18 -3.7(13) . . . . ?
C16 C17 C18 F14 -177.7(8) . . . . ?
C16 C17 C18 C19 3.3(12) . . . . ?
F16 C22 C23 F17 2.2(11) . . . . ?
F16 C22 C23 C24 -179.5(8) . . . . ?
C17 C18 C19 C14 -1.3(12) . . . . ?
C17 C18 C19 F15 -178.8(7) . . . . ?
F17 C23 C24 F18 -0.3(12) . . . . ?
F17 C23 C24 C25 179.7(8) . . . . ?
F18 C24 C25 F19 -2.1(13) . . . . ?
F18 C24 C25 C26 178.8(7) . . . . ?
C19 C14 C15 F11 179.7(6) . . . . ?
C19 C14 C15 C16 -0.1(11) . . . . ?
F19 C25 C26 F20 -1.1(12) . . . . ?
F19 C25 C26 C21 -178.2(8) . . . . ?
C20 C21 C22 F16 -5.0(12) . . . . ?
C20 C21 C22 C23 176.8(7) . . . . ?
C20 C21 C26 F20 6.3(12) . . . . ?
C20 C21 C26 C25 -176.7(8) . . . . ?
C20 C27 C28 F21 -9.0(12) . . . . ?
C20 C27 C28 C29 173.6(8) . . . . ?
C20 C27 C32 F25 8.5(13) . . . . ?
C20 C27 C32 C31 -173.2(8) . . . . ?
C20 C33 C34 F26 0.8(13) . . . . ?
C20 C33 C34 C35 -178.0(9) . . . . ?
C20 C33 C38 F30 -2.7(12) . . . . ?
C20 C33 C38 C37 179.1(8) . . . . ?
C21 C20 C27 C28 77.2(8) . . . . ?
C21 C20 C27 C32 -108.5(8) . . . . ?
C21 C20 C33 C34 -12.2(12) . . . . ?
C21 C20 C33 C38 172.7(7) . . . . ?
C21 C22 C23 F17 -179.5(7) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
F21 C28 C29 F22 1.7(12) . . . . ?
F21 C28 C29 C30 -177.3(8) . . . . ?
F22 C29 C30 F23 1.1(13) . . . . ?
F22 C29 C30 C31 -177.9(8) . . . . ?
C22 C21 C26 F20 -177.7(7) . . . . ?
C22 C21 C26 C25 -0.7(13) . . . . ?
C22 C23 C24 F18 -178.6(8) . . . . ?
C22 C23 C24 C25 1.3(13) . . . . ?
F23 C30 C31 F24 1.2(13) . . . . ?
F23 C30 C31 C32 179.8(8) . . . . ?
C23 C24 C25 F19 177.9(8) . . . . ?
C23 C24 C25 C26 -1.2(13) . . . . ?
C24 C25 C26 F20 178.0(8) . . . . ?
C24 C25 C26 C21 0.9(14) . . . . ?
F24 C31 C32 F25 -3.1(12) . . . . ?
F24 C31 C32 C27 178.5(8) . . . . ?
C26 C21 C22 F16 179.0(7) . . . . ?
C26 C21 C22 C23 0.8(12) . . . . ?
F26 C34 C35 F27 1.1(12) . . . . ?
F26 C34 C35 C36 -177.8(8) . . . . ?
C27 C20 C21 C22 -119.2(8) . . . . ?
C27 C20 C21 C26 56.5(9) . . . . ?
C27 C20 C33 C34 -127.6(9) . . . . ?
C27 C20 C33 C38 57.4(10) . . . . ?
C27 C28 C29 F22 179.2(8) . . . . ?
C27 C28 C29 C30 0.2(14) . . . . ?
F27 C35 C36 F28 2.8(13) . . . . ?
F27 C35 C36 C37 -178.4(8) . . . . ?
F28 C36 C37 F29 -0.9(13) . . . . ?
F28 C36 C37 C38 178.7(8) . . . . ?
C28 C27 C32 F25 -177.0(7) . . . . ?
C28 C27 C32 C31 1.3(13) . . . . ?
C28 C29 C30 F23 -179.9(8) . . . . ?
C28 C29 C30 C31 1.1(14) . . . . ?
F29 C37 C38 F30 -0.7(12) . . . . ?
F29 C37 C38 C33 177.6(8) . . . . ?
C29 C30 C31 F24 -179.7(8) . . . . ?
C29 C30 C31 C32 -1.2(13) . . . . ?
C30 C31 C32 F25 178.3(7) . . . . ?
C30 C31 C32 C27 -0.1(13) . . . . ?
F31 C41 C42 F32 -1.5(10) . . . . ?
F31 C41 C42 C43 178.4(7) . . . . ?
F32 C42 C43 F33 -0.4(12) . . . . ?
F32 C42 C43 C44 -178.5(7) . . . . ?
C32 C27 C28 F21 176.1(7) . . . . ?
C32 C27 C28 C29 -1.4(13) . . . . ?
F33 C43 C44 F34 2.3(12) . . . . ?
F33 C43 C44 C45 178.9(7) . . . . ?
C33 C20 C21 C22 118.9(8) . . . . ?
C33 C20 C21 C26 -65.4(10) . . . . ?
C33 C20 C27 C28 -162.3(7) . . . . ?
C33 C20 C27 C32 12.0(12) . . . . ?
C33 C34 C35 F27 180.0(8) . . . . ?
C33 C34 C35 C36 1.0(14) . . . . ?
F34 C44 C45 F35 -2.8(11) . . . . ?
F34 C44 C45 C40 178.5(7) . . . . ?
C34 C33 C38 F30 -178.4(7) . . . . ?
C34 C33 C38 C37 3.4(12) . . . . ?
C34 C35 C36 F28 -178.2(8) . . . . ?
C34 C35 C36 C37 0.5(14) . . . . ?
C35 C36 C37 F29 -179.6(8) . . . . ?
C35 C36 C37 C38 0.0(13) . . . . ?
F36 C47 C48 F37 -2.0(13) . . . . ?
F36 C47 C48 C49 178.1(8) . . . . ?
C36 C37 C38 F30 179.7(8) . . . . ?
C36 C37 C38 C33 -2.0(13) . . . . ?
F37 C48 C49 F38 -0.4(14) . . . . ?
F37 C48 C49 C50 -179.7(9) . . . . ?
F38 C49 C50 F39 -0.8(15) . . . . ?
F38 C49 C50 C51 -179.0(8) . . . . ?
C38 C33 C34 F26 175.9(7) . . . . ?
C38 C33 C34 C35 -2.9(13) . . . . ?
C39 C40 C41 F31 -4.2(12) . . . . ?
C39 C40 C41 C42 172.9(7) . . . . ?
C39 C40 C45 F35 6.6(10) . . . . ?
C39 C40 C45 C44 -174.8(7) . . . . ?
C39 C46 C47 F36 -5.0(12) . . . . ?
C39 C46 C47 C48 174.1(8) . . . . ?
C39 C46 C51 F40 6.1(13) . . . . ?
C39 C46 C51 C50 -172.9(8) . . . . ?
C39 C52 C53 F41 -2.9(10) . . . . ?
C39 C52 C53 C54 178.4(7) . . . . ?
C39 C52 C57 F45 -1.0(11) . . . . ?
C39 C52 C57 C56 -177.6(7) . . . . ?
F39 C50 C51 F40 2.9(13) . . . . ?
F39 C50 C51 C46 -178.1(8) . . . . ?
C40 C39 C46 C47 173.0(7) . . . . ?
C40 C39 C46 C51 -15.1(12) . . . . ?
C40 C39 C52 C53 70.3(8) . . . . ?
C40 C39 C52 C57 -107.8(8) . . . . ?
C40 C41 C42 F32 -178.8(7) . . . . ?
C40 C41 C42 C43 1.1(12) . . . . ?
F41 C53 C54 F42 0.7(11) . . . . ?
F41 C53 C54 C55 -176.1(7) . . . . ?
C41 C40 C45 F35 -178.0(6) . . . . ?
C41 C40 C45 C44 0.6(11) . . . . ?
C41 C42 C43 F33 179.7(6) . . . . ?
C41 C42 C43 C44 1.7(12) . . . . ?
F42 C54 C55 F43 -0.2(12) . . . . ?
F42 C54 C55 C56 -179.4(7) . . . . ?
C42 C43 C44 F34 -179.7(7) . . . . ?
C42 C43 C44 C45 -3.1(12) . . . . ?
F43 C55 C56 F44 0.5(12) . . . . ?
F43 C55 C56 C57 -175.6(7) . . . . ?
C43 C44 C45 F35 -179.4(7) . . . . ?
C43 C44 C45 C40 2.0(12) . . . . ?
F44 C56 C57 F45 2.5(10) . . . . ?
F44 C56 C57 C52 179.3(7) . . . . ?
C45 C40 C41 F31 -179.2(7) . . . . ?
C45 C40 C41 C42 -2.1(11) . . . . ?
C46 C39 C40 C41 120.3(8) . . . . ?
C46 C39 C40 C45 -64.8(9) . . . . ?
C46 C39 C52 C53 -168.0(6) . . . . ?
C46 C39 C52 C57 13.9(10) . . . . ?
C46 C47 C48 F37 178.8(8) . . . . ?
C46 C47 C48 C49 -1.1(14) . . . . ?
C47 C46 C51 F40 178.1(7) . . . . ?
C47 C46 C51 C50 -0.9(13) . . . . ?
C47 C48 C49 F38 179.5(8) . . . . ?
C47 C48 C49 C50 0.2(15) . . . . ?
C48 C49 C50 F39 178.4(8) . . . . ?
C48 C49 C50 C51 0.2(15) . . . . ?
C49 C50 C51 F40 -178.9(8) . . . . ?
C49 C50 C51 C46 0.1(15) . . . . ?
C51 C46 C47 F36 -177.8(7) . . . . ?
C51 C46 C47 C48 1.3(13) . . . . ?
C52 C39 C40 C41 -116.6(8) . . . . ?
C52 C39 C40 C45 58.3(9) . . . . ?
C52 C39 C46 C47 55.8(10) . . . . ?
C52 C39 C46 C51 -132.3(8) . . . . ?
C52 C53 C54 F42 179.4(7) . . . . ?
C52 C53 C54 C55 2.6(12) . . . . ?
C53 C52 C57 F45 -179.2(7) . . . . ?
C53 C52 C57 C56 4.2(11) . . . . ?
C53 C54 C55 F43 176.6(7) . . . . ?
C53 C54 C55 C56 -2.7(12) . . . . ?
C54 C55 C56 F44 179.8(7) . . . . ?
C54 C55 C56 C57 3.7(12) . . . . ?
C55 C56 C57 F45 178.6(7) . . . . ?
C55 C56 C57 C52 -4.6(12) . . . . ?
C57 C52 C53 F41 175.4(6) . . . . ?
C57 C52 C53 C54 -3.2(11) . . . . ?
C58 C59 C60 Er1 64.7(4) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C59 C60 C61 Er1 79.7(3) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 Er1 81.2(4) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C64 C58 C59 C60 176.6(10) . . . . ?
C64 C58 C63 C62 -176.8(9) . . . . ?
C59' C60' C61' C62' 0.0 . . . . ?
C60' C59' C58' C63' 0.0 . . . . ?
C60' C59' C58' C64' 166(3) . . . . ?
C60' C61' C62' C63' 0.0 . . . . ?
C61' C62' C63' C58' 0.0 . . . . ?
C62' C63' C58' C59' 0.0 . . . . ?
C62' C63' C58' C64' -161(4) . . . . ?
C58' C59' C60' C61' 0.0 . . . . ?
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 -0.150 0.000 427.9 113.9 '1 toluene'
2 0.500 0.500 0.500 44.5 0.0 ?
