#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:28:20 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715410.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_7715410
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         'C66 H13 Er F45 N O3'
_chemical_formula_sum            'C66 H13 Er F45 N O3'
_chemical_formula_weight         1890.03
_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                84.4720(10)
_cell_angle_beta                 83.219(2)
_cell_angle_gamma                83.909(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0250(4)
_cell_length_b                   15.1826(4)
_cell_length_c                   15.5060(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.41
_cell_volume                     3480.03(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.1087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.6963.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         15149
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_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)+(0.0481P)²+4.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12837
_reflns_number_total             15149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_database_code               7715410
_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   0.960
_shelx_estimated_absorpt_t_min   0.725
_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. Restrained distances
 N1-C66 \\sim N1'-C66'
 with sigma of 0.02
 N1'-C65' \\sim N1-C65
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq, Uanis(C58') \\sim Ueq, Uanis(C62') \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C64') \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C66') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C64') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C65') \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C61') = Uanis(C61)
Uanis(C59) = Uanis(C59')
Uanis(C62') = Uanis(C62)
Uanis(C59') = Uanis(C59)
Uanis(C60') = Uanis(C60)
Uanis(C64') = Uanis(C64)
Uanis(C63') = Uanis(C63)
Uanis(C58) = Uanis(C58')
Uanis(N1) = Uanis(N1')
Uanis(C66) = Uanis(C66')
Uanis(C65') = Uanis(C65)
4. Others
 Sof(C58')=Sof(C63')=Sof(C62')=Sof(H62')=Sof(C61')=Sof(H61')=Sof(C60')=
 Sof(H60')=Sof(C59')=Sof(H59')=Sof(C64')=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C63)=Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Fixed Sof: N1'(0.5) N1(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C65'(0.5)
 H65D(0.5) H65E(0.5) H65F(0.5) C66'(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C66(0.5)
 H66D(0.5) H66E(0.5) H66F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C62'(H62'), C61'(H61'), C60'(H60'), C59'(H59'), C59(H59), C60(H60), C61(H61),
 C62(H62)
5.b Fitted hexagon refined as free rotating group:
 C58'(C63',C62',C61',C60',C59'), C63(C58,C59,C60,C61,C62)
5.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C64'(H64D,H64E,H64F), C65(H65A,H65B,H65C), C65'(H65D,
 H65E,H65F), C66'(H66A,H66B,H66C), C66(H66D,H66E,H66F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.71827(16) 0.77000(14) 0.87477(14) 0.0317(5) Uani 1 1 d . . . . .
C1 C 0.8435(3) 0.6033(2) 0.8597(2) 0.0218(7) Uani 1 1 d . . . . .
Er1 Er 0.71703(2) 0.72610(2) 0.71594(2) 0.02339(6) Uani 1 1 d . . . . .
N1' N 0.7242(13) 0.8939(16) 0.6989(11) 0.054(3) Uani 0.5 1 d D . P A 2
O1 O 0.80958(18) 0.64808(17) 0.78760(16) 0.0246(6) Uani 1 1 d . . . . .
N1 N 0.7423(13) 0.8859(16) 0.7123(11) 0.054(3) Uani 0.5 1 d D U P A 1
C2 C 0.8054(2) 0.6469(2) 0.9444(2) 0.0225(8) Uani 1 1 d . . . . .
O2 O 0.73681(19) 0.71636(18) 0.58182(16) 0.0281(6) Uani 1 1 d . . . . .
F2 F 0.67068(17) 0.84318(15) 1.02046(15) 0.0357(6) Uani 1 1 d . . . . .
O3 O 0.58194(17) 0.74032(17) 0.76189(16) 0.0257(6) Uani 1 1 d . . . . .
F3 F 0.71548(18) 0.76340(16) 1.17518(15) 0.0387(6) Uani 1 1 d . . . . .
C3 C 0.7494(3) 0.7254(2) 0.9472(2) 0.0234(8) Uani 1 1 d . . . . .
F4 F 0.82060(19) 0.60420(16) 1.17781(14) 0.0400(6) Uani 1 1 d . . . . .
C4 C 0.7218(3) 0.7654(2) 1.0227(3) 0.0270(8) Uani 1 1 d . . . . .
C5 C 0.7449(3) 0.7257(3) 1.1019(2) 0.0290(9) Uani 1 1 d . . . . .
F5 F 0.88253(16) 0.53345(15) 1.03010(14) 0.0311(5) Uani 1 1 d . . . . .
C6 C 0.7979(3) 0.6458(3) 1.1025(2) 0.0282(8) Uani 1 1 d . . . . .
F6 F 0.95507(15) 0.42794(14) 0.90051(14) 0.0289(5) Uani 1 1 d . . . . .
F7 F 0.89012(18) 0.27210(15) 0.91265(15) 0.0374(6) Uani 1 1 d . . . . .
C7 C 0.8268(3) 0.6093(2) 1.0251(2) 0.0252(8) Uani 1 1 d . . . . .
F8 F 0.7125(2) 0.25955(17) 0.90181(18) 0.0473(7) Uani 1 1 d . . . . .
C8 C 0.9466(3) 0.6055(2) 0.8437(2) 0.0240(8) Uani 1 1 d . . . . .
C9 C 0.9991(3) 0.6541(3) 0.8848(2) 0.0278(8) Uani 1 1 d . . . . .
F9 F 0.60138(17) 0.41031(17) 0.87163(16) 0.0394(6) Uani 1 1 d . . . . .
C10 C 1.0902(3) 0.6564(3) 0.8627(2) 0.0311(9) Uani 1 1 d . . . . .
F10 F 0.66466(15) 0.56779(15) 0.85313(14) 0.0290(5) Uani 1 1 d . . . . .
C11 C 1.1333(3) 0.6094(3) 0.7949(3) 0.0334(10) Uani 1 1 d . . . . .
F11 F 0.96421(16) 0.70419(16) 0.95047(15) 0.0335(5) Uani 1 1 d . . . . .
F12 F 1.13814(17) 0.70272(19) 0.90592(16) 0.0434(6) Uani 1 1 d . . . . .
C12 C 1.0833(3) 0.5628(3) 0.7500(2) 0.0295(9) Uani 1 1 d . . . . .
F13 F 1.22186(16) 0.6081(2) 0.77480(17) 0.0466(7) Uani 1 1 d . . . . .
C13 C 0.9926(3) 0.5612(3) 0.7737(2) 0.0259(8) Uani 1 1 d . . . . .
F14 F 1.12380(16) 0.51582(17) 0.68458(14) 0.0365(6) Uani 1 1 d . . . . .
C14 C 0.8137(3) 0.5070(2) 0.8719(2) 0.0230(8) Uani 1 1 d . . . . .
F15 F 0.94822(15) 0.51054(14) 0.73012(14) 0.0288(5) Uani 1 1 d . . . . .
C15 C 0.8675(3) 0.4277(2) 0.8899(2) 0.0242(8) Uani 1 1 d . . . . .
C16 C 0.8347(3) 0.3460(3) 0.8984(2) 0.0294(9) Uani 1 1 d . . . . .
F16 F 0.71118(16) 0.56601(15) 0.67446(13) 0.0315(5) Uani 1 1 d . . . . .
F17 F 0.68759(18) 0.39756(16) 0.68620(14) 0.0382(6) Uani 1 1 d . . . . .
C17 C 0.7460(3) 0.3393(3) 0.8916(3) 0.0329(9) Uani 1 1 d . . . . .
F18 F 0.6781(2) 0.31138(17) 0.54109(17) 0.0454(7) Uani 1 1 d . . . . .
C18 C 0.6893(3) 0.4149(3) 0.8762(2) 0.0304(9) Uani 1 1 d . . . . .
C19 C 0.7239(3) 0.4962(2) 0.8665(2) 0.0240(8) Uani 1 1 d . . . . .
F19 F 0.68867(18) 0.40306(16) 0.38315(15) 0.0385(6) Uani 1 1 d . . . . .
F20 F 0.71677(16) 0.57503(15) 0.36625(13) 0.0303(5) Uani 1 1 d . . . . .
C20 C 0.7415(3) 0.6784(3) 0.5048(2) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.7177(3) 0.5800(3) 0.5176(2) 0.0272(8) Uani 1 1 d . . . . .
F21 F 0.55796(16) 0.64679(16) 0.46119(15) 0.0337(5) Uani 1 1 d . . . . .
F22 F 0.46313(19) 0.7580(2) 0.35738(19) 0.0539(8) Uani 1 1 d . . . . .
C22 C 0.7087(3) 0.5309(3) 0.5983(2) 0.0284(9) Uani 1 1 d . . . . .
F23 F 0.5213(2) 0.9167(2) 0.2933(2) 0.0681(10) Uani 1 1 d . . . . .
C23 C 0.6957(3) 0.4417(3) 0.6065(2) 0.0304(9) Uani 1 1 d . . . . .
F24 F 0.6814(2) 0.96083(18) 0.3335(2) 0.0597(8) Uani 1 1 d . . . . .
C24 C 0.6899(3) 0.3975(3) 0.5346(3) 0.0339(9) Uani 1 1 d . . . . .
C25 C 0.6968(3) 0.4440(3) 0.4536(3) 0.0305(9) Uani 1 1 d . . . . .
F25 F 0.78085(18) 0.84883(16) 0.43426(16) 0.0393(6) Uani 1 1 d . . . . .
C26 C 0.7113(3) 0.5320(3) 0.4468(2) 0.0278(8) Uani 1 1 d . . . . .
F26 F 0.88932(18) 0.6096(2) 0.59539(15) 0.0484(7) Uani 1 1 d . . . . .
F27 F 1.06045(18) 0.5895(2) 0.53036(18) 0.0568(8) Uani 1 1 d . . . . .
C27 C 0.6781(3) 0.7393(3) 0.4481(2) 0.0285(9) Uani 1 1 d . . . . .
F28 F 1.10987(17) 0.62789(19) 0.35806(17) 0.0446(6) Uani 1 1 d . . . . .
C28 C 0.5943(3) 0.7218(3) 0.4287(2) 0.0308(9) Uani 1 1 d . . . . .
F29 F 0.98138(18) 0.69084(17) 0.25186(15) 0.0407(6) Uani 1 1 d . . . . .
C29 C 0.5421(3) 0.7796(3) 0.3751(3) 0.0387(10) Uani 1 1 d . . . . .
F30 F 0.81208(16) 0.71823(16) 0.31395(14) 0.0334(5) Uani 1 1 d . . . . .
C30 C 0.5713(3) 0.8600(3) 0.3432(3) 0.0459(12) Uani 1 1 d . . . . .
C31 C 0.6516(3) 0.8822(3) 0.3646(3) 0.0440(12) Uani 1 1 d . . . . .
F31 F 0.54788(16) 0.66352(16) 0.94776(15) 0.0351(6) Uani 1 1 d . . . . .
C32 C 0.7028(3) 0.8237(3) 0.4166(3) 0.0340(10) Uani 1 1 d . . . . .
F32 F 0.52429(19) 0.73603(18) 1.09840(16) 0.0427(6) Uani 1 1 d . . . . .
F33 F 0.4421(3) 0.9020(2) 1.11068(19) 0.0677(10) Uani 1 1 d . . . . .
C33 C 0.8405(3) 0.6697(3) 0.4601(2) 0.0264(8) Uani 1 1 d . . . . .
C34 C 0.9085(3) 0.6355(3) 0.5103(3) 0.0344(10) Uani 1 1 d . . . . .
F34 F 0.3845(3) 0.9946(2) 0.9657(2) 0.0944(15) Uani 1 1 d . . . . .
F35 F 0.4043(2) 0.92560(17) 0.81486(18) 0.0623(9) Uani 1 1 d . . . . .
C35 C 0.9985(3) 0.6223(3) 0.4781(3) 0.0387(10) Uani 1 1 d . . . . .
F36 F 0.30188(18) 0.76250(19) 0.8098(2) 0.0523(8) Uani 1 1 d . . . . .
C36 C 1.0234(3) 0.6417(3) 0.3906(3) 0.0329(9) Uani 1 1 d . . . . .
F37 F 0.1936(2) 0.8314(3) 0.6915(3) 0.0833(12) Uani 1 1 d . . . . .
C37 C 0.9587(3) 0.6731(3) 0.3377(2) 0.0301(9) Uani 1 1 d . . . . .
F38 F 0.2638(2) 0.9079(3) 0.5358(2) 0.0807(11) Uani 1 1 d . . . . .
C38 C 0.8699(3) 0.6868(3) 0.3718(2) 0.0284(9) Uani 1 1 d . . . . .
F39 F 0.4449(2) 0.9099(2) 0.50131(18) 0.0630(9) Uani 1 1 d . . . . .
C39 C 0.4915(3) 0.7422(3) 0.7870(2) 0.0266(8) Uani 1 1 d . . . . .
C40 C 0.4729(3) 0.7880(3) 0.8740(3) 0.0283(9) Uani 1 1 d . . . . .
F40 F 0.55402(18) 0.83323(19) 0.61232(16) 0.0460(7) Uani 1 1 d . . . . .
C41 C 0.5050(3) 0.7451(3) 0.9489(3) 0.0304(9) Uani 1 1 d . . . . .
F41 F 0.37540(16) 0.64371(16) 0.93398(14) 0.0337(5) Uani 1 1 d . . . . .
F42 F 0.33997(18) 0.47909(17) 0.93004(16) 0.0408(6) Uani 1 1 d . . . . .
C42 C 0.4938(3) 0.7813(3) 1.0285(3) 0.0353(10) Uani 1 1 d . . . . .
F43 F 0.39549(18) 0.38801(16) 0.78678(17) 0.0409(6) Uani 1 1 d . . . . .
C43 C 0.4516(4) 0.8655(3) 1.0342(3) 0.0481(13) Uani 1 1 d . . . . .
C44 C 0.4227(4) 0.9118(3) 0.9616(3) 0.0537(14) Uani 1 1 d . . . . .
F44 F 0.49275(17) 0.46850(16) 0.64777(15) 0.0384(6) Uani 1 1 d . . . . .
F45 F 0.53305(16) 0.63319(15) 0.65030(14) 0.0322(5) Uani 1 1 d . . . . .
C45 C 0.4331(4) 0.8730(3) 0.8821(3) 0.0419(11) Uani 1 1 d . . . . .
C46 C 0.4333(3) 0.7907(3) 0.7173(3) 0.0307(9) Uani 1 1 d . . . . .
C47 C 0.3402(3) 0.7945(3) 0.7320(3) 0.0420(11) Uani 1 1 d . . . . .
C48 C 0.2833(3) 0.8307(4) 0.6722(4) 0.0536(14) Uani 1 1 d . . . . .
C49 C 0.3179(4) 0.8691(4) 0.5941(4) 0.0518(13) Uani 1 1 d . . . . .
C50 C 0.4093(4) 0.8692(3) 0.5766(3) 0.0465(12) Uani 1 1 d . . . . .
C51 C 0.4660(3) 0.8302(3) 0.6362(3) 0.0351(10) Uani 1 1 d . . . . .
C52 C 0.4626(3) 0.6459(2) 0.7949(2) 0.0239(8) Uani 1 1 d . . . . .
C53 C 0.4107(3) 0.6028(3) 0.8624(2) 0.0274(8) Uani 1 1 d . . . . .
C54 C 0.3897(3) 0.5168(3) 0.8610(3) 0.0296(9) Uani 1 1 d . . . . .
C55 C 0.4176(3) 0.4703(3) 0.7896(3) 0.0301(9) Uani 1 1 d . . . . .
C56 C 0.4673(3) 0.5116(3) 0.7201(3) 0.0295(9) Uani 1 1 d . . . . .
C57 C 0.4883(3) 0.5961(3) 0.7235(2) 0.0268(8) Uani 1 1 d . . . . .
C58' C 0.8115(6) 0.8894(8) 0.7257(8) 0.069(3) Uani 0.443(6) 1 d G U P A 2
C63' C 0.8353(6) 0.9291(7) 0.7957(7) 0.057(2) Uani 0.443(6) 1 d G . P A 2
C62' C 0.9225(8) 0.9129(8) 0.8190(7) 0.088(4) Uani 0.443(6) 1 d G U P A 2
H62' H 0.9388 0.9400 0.8668 0.106 Uiso 0.443(6) 1 calc R U P A 2
C61' C 0.9858(6) 0.8570(9) 0.7723(10) 0.145(7) Uani 0.443(6) 1 d G . P A 2
H61' H 1.0453 0.8459 0.7883 0.175 Uiso 0.443(6) 1 calc R U P A 2
C60' C 0.9619(7) 0.8173(8) 0.7024(9) 0.088(3) Uani 0.443(6) 1 d G . P A 2
H60' H 1.0051 0.7791 0.6705 0.105 Uiso 0.443(6) 1 calc R U P A 2
C59' C 0.8747(8) 0.8335(7) 0.6791(7) 0.077(3) Uani 0.443(6) 1 d G . P A 2
H59' H 0.8584 0.8064 0.6313 0.093 Uiso 0.443(6) 1 calc R U P A 2
C63 C 0.8999(6) 0.8543(5) 0.7291(5) 0.057(2) Uani 0.557(6) 1 d G . P A 1
C58 C 0.8160(5) 0.8950(6) 0.7587(6) 0.069(3) Uani 0.557(6) 1 d G U P A 1
C59 C 0.8053(5) 0.9380(6) 0.8349(6) 0.077(3) Uani 0.557(6) 1 d G . P A 1
H59 H 0.7480 0.9658 0.8552 0.093 Uiso 0.557(6) 1 calc R U P A 1
C60 C 0.8785(7) 0.9404(6) 0.8815(5) 0.088(3) Uani 0.557(6) 1 d G . P A 1
H60 H 0.8712 0.9698 0.9336 0.105 Uiso 0.557(6) 1 calc R U P A 1
C61 C 0.9623(6) 0.8997(7) 0.8519(7) 0.145(7) Uani 0.557(6) 1 d G U P A 1
H61 H 1.0123 0.9013 0.8838 0.175 Uiso 0.557(6) 1 calc R U P A 1
C62 C 0.9730(4) 0.8566(6) 0.7757(7) 0.088(4) Uani 0.557(6) 1 d G . P A 1
H62 H 1.0303 0.8288 0.7554 0.106 Uiso 0.557(6) 1 calc R U P A 1
C64 C 0.9212(11) 0.7978(11) 0.6478(11) 0.110(4) Uani 0.557(6) 1 d . . P A 1
H64A H 0.8654 0.7778 0.6332 0.165 Uiso 0.557(6) 1 calc R U P A 1
H64B H 0.9635 0.7461 0.6616 0.165 Uiso 0.557(6) 1 calc R U P A 1
H64C H 0.9481 0.8345 0.5980 0.165 Uiso 0.557(6) 1 calc R U P A 1
C64' C 0.7733(13) 0.9978(13) 0.8403(14) 0.110(4) Uani 0.443(6) 1 d . U P A 2
H64D H 0.7630 1.0503 0.7994 0.165 Uiso 0.443(6) 1 calc R U P A 2
H64E H 0.8001 1.0146 0.8902 0.165 Uiso 0.443(6) 1 calc R U P A 2
H64F H 0.7157 0.9738 0.8607 0.165 Uiso 0.443(6) 1 calc R U P A 2
C65 C 0.7557(11) 0.9302(15) 0.6263(11) 0.060(3) Uani 0.5 1 d D U P A 1
H65A H 0.8123 0.9051 0.5959 0.090 Uiso 0.5 1 calc R U P A 1
H65B H 0.7584 0.9938 0.6305 0.090 Uiso 0.5 1 calc R U P A 1
H65C H 0.7055 0.9218 0.5938 0.090 Uiso 0.5 1 calc R U P A 1
C65' C 0.7254(11) 0.9377(15) 0.6120(11) 0.060(3) Uani 0.5 1 d D U P A 2
H65D H 0.7701 0.9051 0.5725 0.090 Uiso 0.5 1 calc R U P A 2
H65E H 0.7412 0.9986 0.6124 0.090 Uiso 0.5 1 calc R U P A 2
H65F H 0.6657 0.9391 0.5920 0.090 Uiso 0.5 1 calc R U P A 2
C66' C 0.645(3) 0.931(4) 0.754(4) 0.058(4) Uani 0.5 1 d D U P A 2
H66A H 0.5901 0.9210 0.7298 0.087 Uiso 0.5 1 calc R U P A 2
H66B H 0.6481 0.9948 0.7561 0.087 Uiso 0.5 1 calc R U P A 2
H66C H 0.6448 0.9015 0.8133 0.087 Uiso 0.5 1 calc R U P A 2
C66 C 0.661(3) 0.935(4) 0.752(4) 0.058(4) Uani 0.5 1 d D . P A 1
H66D H 0.6108 0.9316 0.7177 0.087 Uiso 0.5 1 calc R U P A 1
H66E H 0.6715 0.9974 0.7536 0.087 Uiso 0.5 1 calc R U P A 1
H66F H 0.6456 0.9089 0.8117 0.087 Uiso 0.5 1 calc R U P A 1
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'
N N 0.0061 0.0033 '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 132.5(2) . . ?
O1 C1 C2 111.8(3) . . ?
O1 C1 C8 106.1(3) . . ?
O1 C1 C14 109.4(3) . . ?
C2 C1 C14 105.8(3) . . ?
C8 C1 C2 110.6(3) . . ?
C8 C1 C14 113.2(3) . . ?
F1 Er1 C59' 83.1(2) . . ?
N1' Er1 F1 75.4(4) . . ?
N1' Er1 F16 159.8(4) . . ?
N1' Er1 C59' 49.4(5) . . ?
O1 Er1 F1 65.40(8) . . ?
O1 Er1 N1' 118.4(4) . . ?
O1 Er1 N1 110.2(4) . . ?
O1 Er1 O2 115.44(10) . . ?
O1 Er1 F16 75.03(9) . . ?
O1 Er1 C59' 79.6(2) . . ?
N1 Er1 F1 70.2(4) . . ?
N1 Er1 F16 163.7(4) . . ?
O2 Er1 F1 165.78(9) . . ?
O2 Er1 N1' 92.8(4) . . ?
O2 Er1 N1 97.1(4) . . ?
O2 Er1 F16 67.17(9) . . ?
O2 Er1 C59' 83.1(2) . . ?
O3 Er1 F1 76.89(9) . . ?
O3 Er1 N1' 91.7(4) . . ?
O3 Er1 O1 120.88(10) . . ?
O3 Er1 N1 96.6(4) . . ?
O3 Er1 O2 111.94(11) . . ?
O3 Er1 F16 93.40(9) . . ?
O3 Er1 C59' 140.0(2) . . ?
F16 Er1 F1 124.81(7) . . ?
F16 Er1 C59' 126.3(2) . . ?
C58' N1' Er1 94.5(11) . . ?
C58' N1' C65' 108.9(14) . . ?
C58' N1' C66' 121(3) . . ?
C65' N1' Er1 117.5(16) . . ?
C65' N1' C66' 110(3) . . ?
C66' N1' Er1 106(3) . . ?
C1 O1 Er1 157.5(2) . . ?
C58 N1 Er1 109.8(11) . . ?
C58 N1 C65 109.9(15) . . ?
C58 N1 C66 110(3) . . ?
C65 N1 Er1 114.5(16) . . ?
C65 N1 C66 103(3) . . ?
C66 N1 Er1 109(3) . . ?
C3 C2 C1 124.5(3) . . ?
C7 C2 C1 121.2(3) . . ?
C7 C2 C3 114.3(3) . . ?
C20 O2 Er1 158.3(2) . . ?
C39 O3 Er1 173.7(2) . . ?
F1 C3 C2 122.7(3) . . ?
F1 C3 C4 114.3(3) . . ?
C4 C3 C2 123.0(3) . . ?
F2 C4 C3 120.1(3) . . ?
F2 C4 C5 119.1(3) . . ?
C3 C4 C5 120.7(3) . . ?
F3 C5 C4 120.4(3) . . ?
F3 C5 C6 121.5(4) . . ?
C6 C5 C4 118.1(3) . . ?
F4 C6 C5 120.1(3) . . ?
F4 C6 C7 120.4(3) . . ?
C7 C6 C5 119.4(4) . . ?
F5 C7 C2 119.4(3) . . ?
F5 C7 C6 116.2(3) . . ?
C6 C7 C2 124.3(3) . . ?
C9 C8 C1 127.3(3) . . ?
C9 C8 C13 114.8(3) . . ?
C13 C8 C1 117.6(3) . . ?
C10 C9 C8 123.5(4) . . ?
F11 C9 C8 122.1(4) . . ?
F11 C9 C10 114.4(4) . . ?
C9 C10 C11 119.7(4) . . ?
F12 C10 C9 121.0(4) . . ?
F12 C10 C11 119.3(4) . . ?
C12 C11 C10 118.9(4) . . ?
F13 C11 C10 120.5(4) . . ?
F13 C11 C12 120.5(4) . . ?
C11 C12 C13 120.2(4) . . ?
F14 C12 C11 120.0(4) . . ?
F14 C12 C13 119.8(4) . . ?
C12 C13 C8 122.9(4) . . ?
F15 C13 C8 119.7(3) . . ?
F15 C13 C12 117.3(3) . . ?
C15 C14 C1 127.2(3) . . ?
C19 C14 C1 118.3(3) . . ?
C19 C14 C15 114.5(3) . . ?
F6 C15 C14 121.2(3) . . ?
F6 C15 C16 116.2(3) . . ?
C16 C15 C14 122.6(4) . . ?
F7 C16 C15 120.0(4) . . ?
F7 C16 C17 119.7(4) . . ?
C17 C16 C15 120.3(4) . . ?
C22 F16 Er1 133.5(2) . . ?
F8 C17 C16 120.9(4) . . ?
F8 C17 C18 119.4(4) . . ?
C16 C17 C18 119.7(4) . . ?
F9 C18 C17 120.8(4) . . ?
F9 C18 C19 120.1(4) . . ?
C17 C18 C19 119.1(4) . . ?
F10 C19 C14 120.1(3) . . ?
F10 C19 C18 116.1(4) . . ?
C18 C19 C14 123.8(4) . . ?
O2 C20 C21 112.6(3) . . ?
O2 C20 C27 106.1(3) . . ?
O2 C20 C33 110.7(3) . . ?
C27 C20 C21 112.9(3) . . ?
C27 C20 C33 111.8(3) . . ?
C33 C20 C21 102.8(3) . . ?
C22 C21 C20 123.8(4) . . ?
C26 C21 C20 121.5(3) . . ?
C26 C21 C22 114.5(4) . . ?
F16 C22 C21 123.3(4) . . ?
F16 C22 C23 114.4(3) . . ?
C23 C22 C21 122.3(4) . . ?
F17 C23 C22 119.7(4) . . ?
F17 C23 C24 119.4(4) . . ?
C24 C23 C22 120.9(4) . . ?
F18 C24 C23 121.8(4) . . ?
F18 C24 C25 119.5(4) . . ?
C23 C24 C25 118.7(4) . . ?
F19 C25 C24 119.7(4) . . ?
F19 C25 C26 120.9(4) . . ?
C26 C25 C24 119.4(4) . . ?
F20 C26 C21 118.5(3) . . ?
F20 C26 C25 117.3(3) . . ?
C25 C26 C21 124.2(3) . . ?
C28 C27 C20 126.7(4) . . ?
C28 C27 C32 114.6(4) . . ?
C32 C27 C20 118.5(4) . . ?
F21 C28 C27 121.4(3) . . ?
F21 C28 C29 115.5(4) . . ?
C27 C28 C29 123.1(4) . . ?
F22 C29 C28 120.3(4) . . ?
F22 C29 C30 120.2(4) . . ?
C30 C29 C28 119.5(4) . . ?
F23 C30 C29 120.2(5) . . ?
F23 C30 C31 120.5(4) . . ?
C29 C30 C31 119.2(4) . . ?
F24 C31 C30 120.0(4) . . ?
F24 C31 C32 119.6(5) . . ?
C30 C31 C32 120.4(4) . . ?
F25 C32 C27 119.7(4) . . ?
F25 C32 C31 117.5(4) . . ?
C31 C32 C27 122.8(4) . . ?
C34 C33 C20 118.5(3) . . ?
C34 C33 C38 113.8(4) . . ?
C38 C33 C20 127.6(4) . . ?
F26 C34 C33 120.5(4) . . ?
F26 C34 C35 115.3(4) . . ?
C33 C34 C35 124.1(4) . . ?
F27 C35 C34 120.8(4) . . ?
F27 C35 C36 119.9(4) . . ?
C36 C35 C34 119.3(4) . . ?
F28 C36 C35 120.1(4) . . ?
F28 C36 C37 120.8(4) . . ?
C37 C36 C35 119.1(4) . . ?
F29 C37 C36 120.0(4) . . ?
F29 C37 C38 119.6(4) . . ?
C36 C37 C38 120.4(4) . . ?
F30 C38 C33 121.3(4) . . ?
F30 C38 C37 115.3(3) . . ?
C37 C38 C33 123.4(4) . . ?
O3 C39 C40 107.1(3) . . ?
O3 C39 C46 113.2(3) . . ?
O3 C39 C52 109.5(3) . . ?
C46 C39 C40 111.1(3) . . ?
C46 C39 C52 102.4(3) . . ?
C52 C39 C40 113.7(3) . . ?
C41 C40 C39 119.5(3) . . ?
C45 C40 C39 125.0(4) . . ?
C45 C40 C41 115.3(4) . . ?
F31 C41 C40 120.5(3) . . ?
F31 C41 C42 115.9(4) . . ?
C42 C41 C40 123.6(4) . . ?
F32 C42 C41 120.8(4) . . ?
F32 C42 C43 120.2(4) . . ?
C43 C42 C41 119.0(4) . . ?
F33 C43 C42 119.5(5) . . ?
F33 C43 C44 121.0(4) . . ?
C44 C43 C42 119.4(4) . . ?
F34 C44 C43 120.0(4) . . ?
F34 C44 C45 119.6(5) . . ?
C43 C44 C45 120.4(4) . . ?
F35 C45 C40 122.8(4) . . ?
F35 C45 C44 115.1(4) . . ?
C40 C45 C44 122.0(4) . . ?
C47 C46 C39 119.8(4) . . ?
C47 C46 C51 114.3(4) . . ?
C51 C46 C39 125.8(4) . . ?
F36 C47 C46 119.0(4) . . ?
F36 C47 C48 116.9(4) . . ?
C48 C47 C46 124.1(5) . . ?
F37 C48 C47 120.4(5) . . ?
F37 C48 C49 119.9(5) . . ?
C49 C48 C47 119.7(5) . . ?
F38 C49 C48 121.0(5) . . ?
F38 C49 C50 120.1(5) . . ?
C48 C49 C50 118.9(5) . . ?
F39 C50 C49 119.9(4) . . ?
F39 C50 C51 119.1(5) . . ?
C49 C50 C51 121.0(4) . . ?
F40 C51 C46 121.9(4) . . ?
F40 C51 C50 116.2(4) . . ?
C50 C51 C46 122.0(4) . . ?
C53 C52 C39 128.9(3) . . ?
C53 C52 C57 114.0(4) . . ?
C57 C52 C39 117.1(3) . . ?
F41 C53 C52 121.6(4) . . ?
F41 C53 C54 115.3(3) . . ?
C54 C53 C52 123.1(4) . . ?
F42 C54 C53 119.4(4) . . ?
F42 C54 C55 120.0(4) . . ?
C55 C54 C53 120.6(4) . . ?
F43 C55 C54 120.9(4) . . ?
F43 C55 C56 120.9(4) . . ?
C54 C55 C56 118.1(4) . . ?
F44 C56 C55 119.4(4) . . ?
F44 C56 C57 120.4(4) . . ?
C57 C56 C55 120.2(4) . . ?
F45 C57 C52 119.9(3) . . ?
F45 C57 C56 116.1(3) . . ?
C56 C57 C52 123.9(4) . . ?
C63' C58' N1' 126.3(12) . . ?
C63' C58' C59' 120.0 . . ?
C59' C58' N1' 113.5(12) . . ?
C58' C63' C64' 121.6(12) . . ?
C62' C63' C58' 120.0 . . ?
C62' C63' C64' 118.0(12) . . ?
C63' C62' H62' 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C61' C62' H62' 120.0 . . ?
C62' C61' H61' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C60' C61' H61' 120.0 . . ?
C61' C60' H60' 120.0 . . ?
C61' C60' C59' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
Er1 C59' H59' 63.7 . . ?
C58' C59' Er1 77.5(5) . . ?
C58' C59' H59' 120.0 . . ?
C60' C59' Er1 131.3(6) . . ?
C60' C59' C58' 120.0 . . ?
C60' C59' H59' 120.0 . . ?
C58 C63 C62 120.0 . . ?
C58 C63 C64 126.0(8) . . ?
C62 C63 C64 113.9(8) . . ?
C63 C58 N1 118.0(11) . . ?
C63 C58 C59 120.0 . . ?
C59 C58 N1 121.8(11) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 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 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63' C64' H64D 109.5 . . ?
C63' C64' H64E 109.5 . . ?
C63' C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1' C65' H65D 109.5 . . ?
N1' C65' H65E 109.5 . . ?
N1' C65' H65F 109.5 . . ?
H65D C65' H65E 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
N1' C66' H66A 109.5 . . ?
N1' C66' H66B 109.5 . . ?
N1' C66' H66C 109.5 . . ?
H66A C66' H66B 109.5 . . ?
H66A C66' H66C 109.5 . . ?
H66B C66' H66C 109.5 . . ?
N1 C66 H66D 109.5 . . ?
N1 C66 H66E 109.5 . . ?
N1 C66 H66F 109.5 . . ?
H66D C66 H66E 109.5 . . ?
H66D C66 H66F 109.5 . . ?
H66E C66 H66F 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 2.615(2) . ?
F1 C3 1.360(4) . ?
C1 O1 1.374(4) . ?
C1 C2 1.550(5) . ?
C1 C8 1.543(5) . ?
C1 C14 1.562(5) . ?
Er1 N1' 2.55(2) . ?
Er1 O1 2.082(3) . ?
Er1 N1 2.49(2) . ?
Er1 O2 2.083(2) . ?
Er1 O3 2.066(3) . ?
Er1 F16 2.586(2) . ?
Er1 C59' 2.987(11) . ?
N1' C58' 1.41(2) . ?
N1' C65' 1.444(13) . ?
N1' C66' 1.472(14) . ?
N1 C58 1.42(2) . ?
N1 C65 1.437(13) . ?
N1 C66 1.467(14) . ?
C2 C3 1.385(5) . ?
C2 C7 1.382(5) . ?
O2 C20 1.366(4) . ?
F2 C4 1.339(4) . ?
O3 C39 1.366(5) . ?
F3 C5 1.330(4) . ?
C3 C4 1.372(5) . ?
F4 C6 1.336(4) . ?
C4 C5 1.381(5) . ?
C5 C6 1.378(5) . ?
F5 C7 1.351(4) . ?
C6 C7 1.376(5) . ?
F6 C15 1.345(4) . ?
F7 C16 1.340(4) . ?
F8 C17 1.348(5) . ?
C8 C9 1.381(6) . ?
C8 C13 1.403(5) . ?
C9 C10 1.374(6) . ?
C9 F11 1.353(4) . ?
F9 C18 1.341(5) . ?
C10 C11 1.385(6) . ?
C10 F12 1.332(5) . ?
F10 C19 1.345(4) . ?
C11 C12 1.371(6) . ?
C11 F13 1.329(5) . ?
C12 C13 1.372(6) . ?
C12 F14 1.345(4) . ?
C13 F15 1.345(5) . ?
C14 C15 1.401(5) . ?
C14 C19 1.390(5) . ?
C15 C16 1.372(6) . ?
C16 C17 1.366(6) . ?
F16 C22 1.348(4) . ?
F17 C23 1.347(4) . ?
C17 C18 1.374(6) . ?
F18 C24 1.331(5) . ?
C18 C19 1.377(6) . ?
F19 C25 1.331(4) . ?
F20 C26 1.351(4) . ?
C20 C21 1.563(6) . ?
C20 C27 1.546(5) . ?
C20 C33 1.562(5) . ?
C21 C22 1.393(5) . ?
C21 C26 1.392(6) . ?
F21 C28 1.344(5) . ?
F22 C29 1.330(5) . ?
C22 C23 1.380(6) . ?
F23 C30 1.333(5) . ?
C23 C24 1.371(6) . ?
F24 C31 1.346(5) . ?
C24 C25 1.379(6) . ?
C25 C26 1.368(6) . ?
F25 C32 1.336(5) . ?
F26 C34 1.347(4) . ?
F27 C35 1.332(5) . ?
C27 C28 1.386(6) . ?
C27 C32 1.398(6) . ?
F28 C36 1.340(5) . ?
C28 C29 1.394(6) . ?
F29 C37 1.343(4) . ?
C29 C30 1.369(7) . ?
F30 C38 1.342(4) . ?
C30 C31 1.371(7) . ?
C31 C32 1.377(6) . ?
F31 C41 1.335(5) . ?
F32 C42 1.328(5) . ?
F33 C43 1.343(5) . ?
C33 C34 1.384(6) . ?
C33 C38 1.396(5) . ?
C34 C35 1.386(6) . ?
F34 C44 1.329(5) . ?
F35 C45 1.337(5) . ?
C35 C36 1.376(6) . ?
F36 C47 1.343(5) . ?
C36 C37 1.363(6) . ?
F37 C48 1.344(6) . ?
C37 C38 1.378(6) . ?
F38 C49 1.340(5) . ?
F39 C50 1.348(5) . ?
C39 C40 1.559(5) . ?
C39 C46 1.552(5) . ?
C39 C52 1.559(5) . ?
C40 C41 1.387(6) . ?
C40 C45 1.373(6) . ?
F40 C51 1.334(5) . ?
C41 C42 1.385(5) . ?
F41 C53 1.351(4) . ?
F42 C54 1.348(4) . ?
C42 C43 1.371(6) . ?
F43 C55 1.332(5) . ?
C43 C44 1.359(7) . ?
C44 C45 1.402(6) . ?
F44 C56 1.349(4) . ?
F45 C57 1.355(4) . ?
C46 C47 1.387(6) . ?
C46 C51 1.398(6) . ?
C47 C48 1.372(7) . ?
C48 C49 1.362(7) . ?
C49 C50 1.368(7) . ?
C50 C51 1.380(6) . ?
C52 C53 1.384(5) . ?
C52 C57 1.395(5) . ?
C53 C54 1.377(6) . ?
C54 C55 1.371(6) . ?
C55 C56 1.374(6) . ?
C56 C57 1.360(6) . ?
C58' C63' 1.3900 . ?
C58' C59' 1.3900 . ?
C63' C62' 1.3900 . ?
C63' C64' 1.49(2) . ?
C62' H62' 0.9500 . ?
C62' C61' 1.3900 . ?
C61' H61' 0.9500 . ?
C61' C60' 1.3900 . ?
C60' H60' 0.9500 . ?
C60' C59' 1.3900 . ?
C59' H59' 0.9500 . ?
C63 C58 1.3900 . ?
C63 C62 1.3900 . ?
C63 C64 1.574(18) . ?
C58 C59 1.3900 . ?
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 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C66' H66A 0.9800 . ?
C66' H66B 0.9800 . ?
C66' H66C 0.9800 . ?
C66 H66D 0.9800 . ?
C66 H66E 0.9800 . ?
C66 H66F 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 -1.9(5) . . . . ?
F1 C3 C4 C5 177.1(4) . . . . ?
C1 C2 C3 F1 3.6(6) . . . . ?
C1 C2 C3 C4 -175.4(4) . . . . ?
C1 C2 C7 F5 0.5(6) . . . . ?
C1 C2 C7 C6 177.7(4) . . . . ?
C1 C8 C9 C10 -175.9(4) . . . . ?
C1 C8 C9 F11 3.8(6) . . . . ?
C1 C8 C13 C12 176.1(3) . . . . ?
C1 C8 C13 F15 -7.7(5) . . . . ?
C1 C14 C15 F6 1.4(5) . . . . ?
C1 C14 C15 C16 -179.1(3) . . . . ?
C1 C14 C19 F10 -1.6(5) . . . . ?
C1 C14 C19 C18 -179.9(3) . . . . ?
Er1 F1 C3 C2 13.0(5) . . . . ?
Er1 F1 C3 C4 -167.9(2) . . . . ?
Er1 N1' C58' C63' -121.4(10) . . . . ?
Er1 N1' C58' C59' 53.5(8) . . . . ?
Er1 N1 C58 C63 61.3(11) . . . . ?
Er1 N1 C58 C59 -114.6(10) . . . . ?
Er1 O2 C20 C21 0.9(9) . . . . ?
Er1 O2 C20 C27 124.9(6) . . . . ?
Er1 O2 C20 C33 -113.6(6) . . . . ?
Er1 F16 C22 C21 6.4(6) . . . . ?
Er1 F16 C22 C23 -173.0(2) . . . . ?
N1' C58' C63' C62' 174.6(15) . . . . ?
N1' C58' C63' C64' -13.1(16) . . . . ?
N1' C58' C59' Er1 -44.4(10) . . . . ?
N1' C58' C59' C60' -175.2(13) . . . . ?
O1 C1 C2 C3 -4.8(5) . . . . ?
O1 C1 C2 C7 176.2(3) . . . . ?
O1 C1 C8 C9 108.4(4) . . . . ?
O1 C1 C8 C13 -64.3(4) . . . . ?
O1 C1 C14 C15 134.2(4) . . . . ?
O1 C1 C14 C19 -47.1(4) . . . . ?
N1 C58 C59 C60 175.8(13) . . . . ?
C2 C1 O1 Er1 -29.1(8) . . . . ?
C2 C1 C8 C9 -13.1(5) . . . . ?
C2 C1 C8 C13 174.2(3) . . . . ?
C2 C1 C14 C15 -105.1(4) . . . . ?
C2 C1 C14 C19 73.5(4) . . . . ?
C2 C3 C4 F2 177.2(4) . . . . ?
C2 C3 C4 C5 -3.8(6) . . . . ?
O2 C20 C21 C22 -11.0(5) . . . . ?
O2 C20 C21 C26 174.6(4) . . . . ?
O2 C20 C27 C28 -106.2(4) . . . . ?
O2 C20 C27 C32 69.3(4) . . . . ?
O2 C20 C33 C34 46.8(5) . . . . ?
O2 C20 C33 C38 -138.0(4) . . . . ?
F2 C4 C5 F3 1.2(6) . . . . ?
F2 C4 C5 C6 -179.7(4) . . . . ?
O3 C39 C40 C41 -68.3(4) . . . . ?
O3 C39 C40 C45 105.6(5) . . . . ?
O3 C39 C46 C47 177.2(4) . . . . ?
O3 C39 C46 C51 -0.5(6) . . . . ?
O3 C39 C52 C53 131.5(4) . . . . ?
O3 C39 C52 C57 -51.7(4) . . . . ?
F3 C5 C6 F4 0.3(6) . . . . ?
F3 C5 C6 C7 180.0(4) . . . . ?
C3 C2 C7 F5 -178.6(3) . . . . ?
C3 C2 C7 C6 -1.4(6) . . . . ?
C3 C4 C5 F3 -177.8(4) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
F4 C6 C7 C2 178.9(4) . . . . ?
F4 C6 C7 F5 -3.8(6) . . . . ?
C4 C5 C6 F4 -178.8(4) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
C5 C6 C7 F5 176.5(4) . . . . ?
F6 C15 C16 F7 -2.8(5) . . . . ?
F6 C15 C16 C17 177.9(3) . . . . ?
F7 C16 C17 F8 2.2(6) . . . . ?
F7 C16 C17 C18 -179.4(3) . . . . ?
C7 C2 C3 F1 -177.3(3) . . . . ?
C7 C2 C3 C4 3.7(6) . . . . ?
F8 C17 C18 F9 0.3(6) . . . . ?
F8 C17 C18 C19 179.5(3) . . . . ?
C8 C1 O1 Er1 -149.8(5) . . . . ?
C8 C1 C2 C3 113.3(4) . . . . ?
C8 C1 C2 C7 -65.8(4) . . . . ?
C8 C1 C14 C15 16.1(5) . . . . ?
C8 C1 C14 C19 -165.2(3) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C8 C9 C10 F12 -178.3(4) . . . . ?
C9 C8 C13 C12 2.5(5) . . . . ?
C9 C8 C13 F15 178.8(3) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C9 C10 C11 F13 -177.4(4) . . . . ?
F9 C18 C19 F10 0.4(5) . . . . ?
F9 C18 C19 C14 178.7(3) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C10 C11 C12 F14 -179.1(4) . . . . ?
C11 C12 C13 C8 -0.3(6) . . . . ?
C11 C12 C13 F15 -176.6(3) . . . . ?
F11 C9 C10 C11 -178.4(4) . . . . ?
F11 C9 C10 F12 2.0(5) . . . . ?
F12 C10 C11 C12 -179.1(4) . . . . ?
F12 C10 C11 F13 2.2(6) . . . . ?
F13 C11 C12 C13 176.9(4) . . . . ?
F13 C11 C12 F14 -0.5(6) . . . . ?
C13 C8 C9 C10 -3.1(5) . . . . ?
C13 C8 C9 F11 176.6(3) . . . . ?
F14 C12 C13 C8 177.2(3) . . . . ?
F14 C12 C13 F15 0.9(5) . . . . ?
C14 C1 O1 Er1 87.8(6) . . . . ?
C14 C1 C2 C3 -123.8(4) . . . . ?
C14 C1 C2 C7 57.2(4) . . . . ?
C14 C1 C8 C9 -131.6(4) . . . . ?
C14 C1 C8 C13 55.7(4) . . . . ?
C14 C15 C16 F7 177.7(3) . . . . ?
C14 C15 C16 C17 -1.7(6) . . . . ?
C15 C14 C19 F10 177.2(3) . . . . ?
C15 C14 C19 C18 -1.0(5) . . . . ?
C15 C16 C17 F8 -178.4(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 F9 -178.1(3) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
F16 C22 C23 F17 -0.7(6) . . . . ?
F16 C22 C23 C24 178.7(4) . . . . ?
F17 C23 C24 F18 -1.2(6) . . . . ?
F17 C23 C24 C25 178.9(4) . . . . ?
C17 C18 C19 F10 -178.8(3) . . . . ?
C17 C18 C19 C14 -0.5(6) . . . . ?
F18 C24 C25 F19 2.2(6) . . . . ?
F18 C24 C25 C26 -178.4(4) . . . . ?
C19 C14 C15 F6 -177.4(3) . . . . ?
C19 C14 C15 C16 2.2(5) . . . . ?
F19 C25 C26 F20 0.0(6) . . . . ?
F19 C25 C26 C21 177.9(4) . . . . ?
C20 C21 C22 F16 6.6(6) . . . . ?
C20 C21 C22 C23 -174.0(4) . . . . ?
C20 C21 C26 F20 -6.8(6) . . . . ?
C20 C21 C26 C25 175.3(4) . . . . ?
C20 C27 C28 F21 1.7(6) . . . . ?
C20 C27 C28 C29 -178.4(4) . . . . ?
C20 C27 C32 F25 1.6(5) . . . . ?
C20 C27 C32 C31 179.0(4) . . . . ?
C20 C33 C34 F26 0.7(6) . . . . ?
C20 C33 C34 C35 178.3(4) . . . . ?
C20 C33 C38 F30 3.1(6) . . . . ?
C20 C33 C38 C37 -176.8(4) . . . . ?
C21 C20 C27 C28 17.6(5) . . . . ?
C21 C20 C27 C32 -166.9(3) . . . . ?
C21 C20 C33 C34 -73.8(4) . . . . ?
C21 C20 C33 C38 101.5(4) . . . . ?
C21 C22 C23 F17 179.9(4) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
F21 C28 C29 F22 -1.7(6) . . . . ?
F21 C28 C29 C30 176.2(4) . . . . ?
F22 C29 C30 F23 -0.8(7) . . . . ?
F22 C29 C30 C31 177.9(4) . . . . ?
C22 C21 C26 F20 178.3(3) . . . . ?
C22 C21 C26 C25 0.4(6) . . . . ?
C22 C23 C24 F18 179.4(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
F23 C30 C31 F24 -1.5(7) . . . . ?
F23 C30 C31 C32 179.5(4) . . . . ?
C23 C24 C25 F19 -177.9(4) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
F24 C31 C32 F25 0.3(6) . . . . ?
F24 C31 C32 C27 -177.1(4) . . . . ?
C24 C25 C26 F20 -179.4(4) . . . . ?
C24 C25 C26 C21 -1.5(6) . . . . ?
C26 C21 C22 F16 -178.6(4) . . . . ?
C26 C21 C22 C23 0.7(6) . . . . ?
F26 C34 C35 F27 -2.6(7) . . . . ?
F26 C34 C35 C36 176.0(4) . . . . ?
F27 C35 C36 F28 -0.2(7) . . . . ?
F27 C35 C36 C37 178.4(4) . . . . ?
C27 C20 C21 C22 -131.1(4) . . . . ?
C27 C20 C21 C26 54.4(5) . . . . ?
C27 C20 C33 C34 164.9(4) . . . . ?
C27 C20 C33 C38 -19.9(6) . . . . ?
C27 C28 C29 F22 178.4(4) . . . . ?
C27 C28 C29 C30 -3.7(7) . . . . ?
F28 C36 C37 F29 -0.2(6) . . . . ?
F28 C36 C37 C38 179.8(4) . . . . ?
C28 C27 C32 F25 177.6(3) . . . . ?
C28 C27 C32 C31 -5.1(6) . . . . ?
C28 C29 C30 F23 -178.7(4) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
F29 C37 C38 F30 -0.3(6) . . . . ?
F29 C37 C38 C33 179.6(4) . . . . ?
C29 C30 C31 F24 179.8(4) . . . . ?
C29 C30 C31 C32 0.8(7) . . . . ?
C30 C31 C32 F25 179.3(4) . . . . ?
C30 C31 C32 C27 1.9(7) . . . . ?
F31 C41 C42 F32 -0.1(6) . . . . ?
F31 C41 C42 C43 179.0(4) . . . . ?
C32 C27 C28 F21 -173.9(3) . . . . ?
C32 C27 C28 C29 6.0(6) . . . . ?
F32 C42 C43 F33 0.6(7) . . . . ?
F32 C42 C43 C44 178.4(5) . . . . ?
F33 C43 C44 F34 0.1(9) . . . . ?
F33 C43 C44 C45 179.9(5) . . . . ?
C33 C20 C21 C22 108.2(4) . . . . ?
C33 C20 C21 C26 -66.2(4) . . . . ?
C33 C20 C27 C28 133.0(4) . . . . ?
C33 C20 C27 C32 -51.6(5) . . . . ?
C33 C34 C35 F27 179.7(4) . . . . ?
C33 C34 C35 C36 -1.7(7) . . . . ?
C34 C33 C38 F30 178.5(4) . . . . ?
C34 C33 C38 C37 -1.5(6) . . . . ?
C34 C35 C36 F28 -178.8(4) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
F34 C44 C45 F35 1.4(8) . . . . ?
F34 C44 C45 C40 179.3(5) . . . . ?
C35 C36 C37 F29 -178.7(4) . . . . ?
C35 C36 C37 C38 1.2(7) . . . . ?
F36 C47 C48 F37 -1.5(8) . . . . ?
F36 C47 C48 C49 176.1(5) . . . . ?
C36 C37 C38 F30 179.7(4) . . . . ?
C36 C37 C38 C33 -0.3(7) . . . . ?
F37 C48 C49 F38 0.1(9) . . . . ?
F37 C48 C49 C50 178.7(5) . . . . ?
F38 C49 C50 F39 1.3(8) . . . . ?
F38 C49 C50 C51 179.4(5) . . . . ?
C38 C33 C34 F26 -175.1(4) . . . . ?
C38 C33 C34 C35 2.5(7) . . . . ?
F39 C50 C51 F40 -2.5(7) . . . . ?
F39 C50 C51 C46 176.8(4) . . . . ?
C39 C40 C41 F31 -3.1(6) . . . . ?
C39 C40 C41 C42 178.4(4) . . . . ?
C39 C40 C45 F35 1.2(8) . . . . ?
C39 C40 C45 C44 -176.5(5) . . . . ?
C39 C46 C47 F36 5.5(6) . . . . ?
C39 C46 C47 C48 -175.7(5) . . . . ?
C39 C46 C51 F40 -3.1(7) . . . . ?
C39 C46 C51 C50 177.6(4) . . . . ?
C39 C52 C53 F41 1.3(6) . . . . ?
C39 C52 C53 C54 179.8(4) . . . . ?
C39 C52 C57 F45 -2.6(5) . . . . ?
C39 C52 C57 C56 -179.3(4) . . . . ?
C40 C39 C46 C47 -62.3(5) . . . . ?
C40 C39 C46 C51 120.0(4) . . . . ?
C40 C39 C52 C53 11.8(6) . . . . ?
C40 C39 C52 C57 -171.3(3) . . . . ?
C40 C41 C42 F32 178.4(4) . . . . ?
C40 C41 C42 C43 -2.5(7) . . . . ?
C41 C40 C45 F35 175.3(4) . . . . ?
C41 C40 C45 C44 -2.4(7) . . . . ?
C41 C42 C43 F33 -178.5(4) . . . . ?
C41 C42 C43 C44 -0.7(8) . . . . ?
F41 C53 C54 F42 -2.4(6) . . . . ?
F41 C53 C54 C55 176.4(4) . . . . ?
F42 C54 C55 F43 0.6(6) . . . . ?
F42 C54 C55 C56 179.2(4) . . . . ?
C42 C43 C44 F34 -177.7(5) . . . . ?
C42 C43 C44 C45 2.1(9) . . . . ?
F43 C55 C56 F44 1.0(6) . . . . ?
F43 C55 C56 C57 179.1(4) . . . . ?
C43 C44 C45 F35 -178.4(5) . . . . ?
C43 C44 C45 C40 -0.5(9) . . . . ?
F44 C56 C57 F45 1.6(6) . . . . ?
F44 C56 C57 C52 178.4(4) . . . . ?
C45 C40 C41 F31 -177.6(4) . . . . ?
C45 C40 C41 C42 3.9(6) . . . . ?
C46 C39 C40 C41 167.7(4) . . . . ?
C46 C39 C40 C45 -18.4(6) . . . . ?
C46 C39 C52 C53 -108.1(4) . . . . ?
C46 C39 C52 C57 68.8(4) . . . . ?
C46 C47 C48 F37 179.7(5) . . . . ?
C46 C47 C48 C49 -2.7(9) . . . . ?
C47 C46 C51 F40 179.1(4) . . . . ?
C47 C46 C51 C50 -0.2(7) . . . . ?
C47 C48 C49 F38 -177.5(5) . . . . ?
C47 C48 C49 C50 1.0(9) . . . . ?
C48 C49 C50 F39 -177.3(5) . . . . ?
C48 C49 C50 C51 0.9(8) . . . . ?
C49 C50 C51 F40 179.4(5) . . . . ?
C49 C50 C51 C46 -1.3(8) . . . . ?
C51 C46 C47 F36 -176.5(4) . . . . ?
C51 C46 C47 C48 2.2(7) . . . . ?
C52 C39 C40 C41 52.8(5) . . . . ?
C52 C39 C40 C45 -133.3(4) . . . . ?
C52 C39 C46 C47 59.4(5) . . . . ?
C52 C39 C46 C51 -118.3(4) . . . . ?
C52 C53 C54 F42 178.9(4) . . . . ?
C52 C53 C54 C55 -2.3(6) . . . . ?
C53 C52 C57 F45 174.7(3) . . . . ?
C53 C52 C57 C56 -1.9(6) . . . . ?
C53 C54 C55 F43 -178.2(4) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C54 C55 C56 F44 -177.6(4) . . . . ?
C54 C55 C56 C57 0.5(6) . . . . ?
C55 C56 C57 F45 -176.4(4) . . . . ?
C55 C56 C57 C52 0.3(6) . . . . ?
C57 C52 C53 F41 -175.7(3) . . . . ?
C57 C52 C53 C54 2.9(6) . . . . ?
C58' C63' C62' C61' 0.0 . . . . ?
C63' C58' C59' Er1 130.8(6) . . . . ?
C63' C58' C59' C60' 0.0 . . . . ?
C63' C62' C61' C60' 0.0 . . . . ?
C62' C61' C60' C59' 0.0 . . . . ?
C61' C60' C59' Er1 -100.1(6) . . . . ?
C61' C60' C59' C58' 0.0 . . . . ?
C59' C58' C63' C62' 0.0 . . . . ?
C59' C58' C63' C64' 172.4(12) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C62 C63 C58 N1 -176.0(12) . . . . ?
C62 C63 C58 C59 0.0 . . . . ?
C64 C63 C58 N1 -0.3(14) . . . . ?
C64 C63 C58 C59 175.7(9) . . . . ?
C64 C63 C62 C61 -176.2(8) . . . . ?
C64' C63' C62' C61' -172.6(11) . . . . ?
C65 N1 C58 C63 -65(2) . . . . ?
C65 N1 C58 C59 118.6(15) . . . . ?
C65' N1' C58' C63' 117.6(16) . . . . ?
C65' N1' C58' C59' -68(2) . . . . ?
C66' N1' C58' C63' -10(4) . . . . ?
C66' N1' C58' C59' 165(3) . . . . ?
C66 N1 C58 C63 -179(3) . . . . ?
C66 N1 C58 C59 6(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.243 587.4 147.3 '2 toluene'
