# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_6
_database_code_depnum_ccdc_archive 'CCDC 2291004'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H30 Er2 F36 O6'
_chemical_formula_sum            'C54 H30 Er2 F36 O6'
_chemical_formula_weight         1793.30
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2800(2)
_cell_length_b                   13.6848(3)
_cell_length_c                   20.1615(5)
_cell_angle_alpha                100.9240(10)
_cell_angle_beta                 104.5260(10)
_cell_angle_gamma                94.4460(10)
_cell_volume                     2932.43(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.0882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.5650.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest D8  CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11020
_reflns_number_total             12801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.061
_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)+(0.0210P)²+4.2831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.3646(2) 0.55215(16) 0.60378(12) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.3973(3) 0.3866(3) 0.61474(18) 0.0156(7) Uani 1 1 d . . . . .
Er1 Er 0.44939(2) 0.57042(2) 0.75041(2) 0.01432(5) Uani 1 1 d . . . . .
O1 O 0.3684(2) 0.41786(19) 0.67849(12) 0.0161(5) Uani 1 1 d . . . . .
F2 F 0.21136(19) 0.43516(17) 0.55498(12) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.3339(3) 0.4551(3) 0.56797(19) 0.0197(8) Uani 1 1 d . . . . .
Er2 Er 0.19076(2) 0.36094(2) 0.70042(2) 0.01400(4) Uani 1 1 d . . . . .
O2 O 0.2666(2) 0.51845(19) 0.76978(13) 0.0177(5) Uani 1 1 d . . . . .
O3 O 0.5025(2) 0.71506(19) 0.74588(13) 0.0190(5) Uani 1 1 d . . . . .
C3 C 0.5388(3) 0.4084(3) 0.62981(19) 0.0172(7) Uani 1 1 d . . . . .
F3 F 0.3608(2) 0.44990(18) 0.50745(12) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.5839(2) 0.54110(19) 0.82843(13) 0.0202(6) Uani 1 1 d . . . . .
C4 C 0.3545(3) 0.2751(3) 0.58391(19) 0.0159(7) Uani 1 1 d . . . . .
F4 F 0.57801(19) 0.50454(16) 0.67072(11) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.3503(3) 0.2128(3) 0.6316(2) 0.0193(8) Uani 1 1 d . . . . .
H5 H 0.3750 0.2409 0.6806 0.023 Uiso 1 1 calc R U . . .
F5 F 0.59558(19) 0.34728(16) 0.66624(12) 0.0232(5) Uani 1 1 d . . . . .
O5 O 0.2110(2) 0.25909(19) 0.76272(13) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.3108(3) 0.1114(3) 0.6078(2) 0.0228(8) Uani 1 1 d . . . . .
H6 H 0.3067 0.0700 0.6402 0.027 Uiso 1 1 calc R U . . .
O6 O 0.0346(2) 0.30720(19) 0.62108(13) 0.0171(5) Uani 1 1 d . . . . .
F6 F 0.5769(2) 0.40480(18) 0.57281(11) 0.0257(5) Uani 1 1 d . . . . .
F7 F 0.0914(2) 0.53150(17) 0.66171(12) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.2771(3) 0.0700(3) 0.5367(2) 0.0247(9) Uani 1 1 d . . . . .
H7 H 0.2494 0.0002 0.5201 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2838(3) 0.1303(3) 0.4899(2) 0.0240(9) Uani 1 1 d . . . . .
H8 H 0.2613 0.1012 0.4410 0.029 Uiso 1 1 calc R U . . .
F8 F 0.2312(2) 0.65987(17) 0.69355(11) 0.0263(5) Uani 1 1 d . . . . .
C9 C 0.3227(3) 0.2322(3) 0.5127(2) 0.0205(8) Uani 1 1 d . . . . .
H9 H 0.3276 0.2727 0.4798 0.025 Uiso 1 1 calc R U . . .
F9 F 0.0488(2) 0.67567(18) 0.70626(13) 0.0338(6) Uani 1 1 d . . . . .
C10 C 0.1864(3) 0.5889(3) 0.7830(2) 0.0189(8) Uani 1 1 d . . . . .
F10 F 0.0436(2) 0.44024(16) 0.75999(12) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.1358(3) 0.6160(3) 0.7109(2) 0.0227(8) Uani 1 1 d . . . . .
F11 F 0.1176(2) 0.51842(18) 0.86811(12) 0.0317(6) Uani 1 1 d . . . . .
F12 F -0.0176(2) 0.58163(19) 0.79825(14) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.0810(4) 0.5342(3) 0.8037(2) 0.0251(9) Uani 1 1 d . . . . .
C13 C 0.2527(3) 0.6789(3) 0.8412(2) 0.0207(8) Uani 1 1 d . . . . .
F13 F 0.5734(2) 0.70081(19) 0.62966(12) 0.0351(6) Uani 1 1 d . . . . .
C14 C 0.3425(4) 0.6597(3) 0.8973(2) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.3626 0.5935 0.8967 0.030 Uiso 1 1 calc R U . . .
F14 F 0.7343(2) 0.74781(19) 0.71705(13) 0.0330(6) Uani 1 1 d . . . . .
C15 C 0.4025(4) 0.7375(3) 0.9539(2) 0.0308(10) Uani 1 1 d . . . . .
H15 H 0.4622 0.7241 0.9925 0.037 Uiso 1 1 calc R U . . .
F15 F 0.6613(2) 0.8532(2) 0.65543(13) 0.0394(7) Uani 1 1 d . . . . .
C16 C 0.3754(4) 0.8345(3) 0.9542(2) 0.0299(10) Uani 1 1 d . . . . .
H16 H 0.4168 0.8877 0.9927 0.036 Uiso 1 1 calc R U . . .
F16 F 0.3711(2) 0.7926(2) 0.63668(14) 0.0429(7) Uani 1 1 d . . . . .
C17 C 0.2877(4) 0.8538(3) 0.8980(2) 0.0298(10) Uani 1 1 d . . . . .
H17 H 0.2695 0.9204 0.8981 0.036 Uiso 1 1 calc R U . . .
F17 F 0.3607(2) 0.86729(19) 0.73841(15) 0.0398(7) Uani 1 1 d . . . . .
C18 C 0.2267(4) 0.7768(3) 0.8420(2) 0.0257(9) Uani 1 1 d . . . . .
H18 H 0.1666 0.7907 0.8037 0.031 Uiso 1 1 calc R U . . .
F18 F 0.4691(2) 0.9402(2) 0.68352(18) 0.0543(9) Uani 1 1 d . . . . .
C19 C 0.5482(3) 0.8042(3) 0.7338(2) 0.0200(8) Uani 1 1 d . . . . .
F19 F 0.5178(3) 0.4417(2) 0.91710(14) 0.0435(7) Uani 1 1 d . . . . .
C20 C 0.4360(4) 0.8514(3) 0.6970(3) 0.0334(10) Uani 1 1 d . . . . .
F20 F 0.6022(2) 0.5912(2) 0.97136(12) 0.0354(6) Uani 1 1 d . . . . .
F21 F 0.7002(3) 0.4653(2) 0.98791(14) 0.0485(8) Uani 1 1 d . . . . .
C21 C 0.6298(4) 0.7766(3) 0.6834(2) 0.0273(9) Uani 1 1 d . . . . .
F22 F 0.6168(3) 0.34728(19) 0.81365(14) 0.0420(7) Uani 1 1 d . . . . .
C22 C 0.6222(3) 0.8780(3) 0.8012(2) 0.0235(8) Uani 1 1 d . . . . .
C23 C 0.6036(4) 0.8631(3) 0.8641(2) 0.0311(10) Uani 1 1 d . . . . .
H23 H 0.5452 0.8092 0.8641 0.037 Uiso 1 1 calc R U . . .
F23 F 0.7646(2) 0.4331(2) 0.79175(13) 0.0378(6) Uani 1 1 d . . . . .
C24 C 0.6694(5) 0.9259(4) 0.9268(3) 0.0473(14) Uani 1 1 d . . . . .
H24 H 0.6566 0.9152 0.9698 0.057 Uiso 1 1 calc R U . . .
F24 F 0.7968(3) 0.3784(2) 0.88674(16) 0.0651(11) Uani 1 1 d . . . . .
C25 C 0.7548(5) 1.0052(4) 0.9266(3) 0.0516(16) Uani 1 1 d . . . . .
H25 H 0.8014 1.0479 0.9696 0.062 Uiso 1 1 calc R U . . .
F25 F 0.4153(2) 0.2485(2) 0.87038(14) 0.0393(6) Uani 1 1 d . . . . .
C26 C 0.7712(5) 1.0214(4) 0.8650(3) 0.0459(13) Uani 1 1 d . . . . .
H26 H 0.8284 1.0764 0.8651 0.055 Uiso 1 1 calc R U . . .
F26 F 0.3803(2) 0.12800(19) 0.77987(13) 0.0319(6) Uani 1 1 d . . . . .
C27 C 0.7056(4) 0.9588(3) 0.8018(2) 0.0326(10) Uani 1 1 d . . . . .
H27 H 0.7176 0.9709 0.7590 0.039 Uiso 1 1 calc R U . . .
F27 F 0.3432(2) 0.1010(2) 0.87486(13) 0.0365(6) Uani 1 1 d . . . . .
C28 C 0.6783(3) 0.5162(3) 0.8781(2) 0.0209(8) Uani 1 1 d . . . . .
F28 F 0.2189(3) 0.3407(2) 0.89274(13) 0.0409(7) Uani 1 1 d . . . . .
C29 C 0.6251(4) 0.5027(3) 0.9395(2) 0.0291(9) Uani 1 1 d . . . . .
F29 F 0.0392(2) 0.2571(2) 0.84464(14) 0.0387(6) Uani 1 1 d . . . . .
F30 F 0.1733(3) 0.2013(2) 0.92059(13) 0.0452(7) Uani 1 1 d . . . . .
C30 C 0.7154(4) 0.4175(3) 0.8428(2) 0.0325(10) Uani 1 1 d . . . . .
C31 C 0.7919(3) 0.5980(3) 0.90465(19) 0.0200(8) Uani 1 1 d . . . . .
F31 F -0.0473(2) 0.42270(18) 0.52749(12) 0.0273(5) Uani 1 1 d . . . . .
C32 C 0.7902(4) 0.6803(3) 0.8748(2) 0.0249(9) Uani 1 1 d . . . . .
H32 H 0.7200 0.6858 0.8387 0.030 Uiso 1 1 calc R U . . .
F32 F -0.1506(2) 0.42997(16) 0.60430(12) 0.0252(5) Uani 1 1 d . . . . .
C33 C 0.8906(4) 0.7557(3) 0.8968(2) 0.0329(10) Uani 1 1 d . . . . .
H33 H 0.8882 0.8130 0.8765 0.039 Uiso 1 1 calc R U . . .
F33 F -0.23320(19) 0.34801(17) 0.49825(12) 0.0280(5) Uani 1 1 d . . . . .
C34 C 0.9928(4) 0.7472(4) 0.9480(2) 0.0370(11) Uani 1 1 d . . . . .
H34 H 1.0624 0.7976 0.9622 0.044 Uiso 1 1 calc R U . . .
F34 F 0.0363(2) 0.24692(18) 0.48652(12) 0.0274(5) Uani 1 1 d . . . . .
F35 F -0.0107(2) 0.12233(17) 0.53005(12) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.9947(4) 0.6658(4) 0.9785(2) 0.0389(12) Uani 1 1 d . . . . .
H35 H 1.0649 0.6612 1.0148 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8954(4) 0.5903(3) 0.9572(2) 0.0300(9) Uani 1 1 d . . . . .
H36 H 0.8979 0.5337 0.9783 0.036 Uiso 1 1 calc R U . . .
F36 F -0.15024(19) 0.17257(18) 0.45435(11) 0.0267(5) Uani 1 1 d . . . . .
C37 C 0.2044(3) 0.1925(3) 0.80564(19) 0.0198(8) Uani 1 1 d . . . . .
C38 C 0.3369(4) 0.1674(3) 0.8336(2) 0.0255(9) Uani 1 1 d . . . . .
C39 C 0.1590(4) 0.2480(3) 0.8671(2) 0.0297(9) Uani 1 1 d . . . . .
C40 C 0.1195(3) 0.0940(3) 0.7670(2) 0.0194(8) Uani 1 1 d . . . . .
C41 C 0.0857(3) 0.0718(3) 0.6943(2) 0.0214(8) Uani 1 1 d . . . . .
H41 H 0.1121 0.1184 0.6698 0.026 Uiso 1 1 calc R U . . .
C42 C 0.0137(4) -0.0180(3) 0.6568(2) 0.0265(9) Uani 1 1 d . . . . .
H42 H -0.0081 -0.0327 0.6070 0.032 Uiso 1 1 calc R U . . .
C43 C -0.0265(4) -0.0862(3) 0.6918(2) 0.0308(10) Uani 1 1 d . . . . .
H43 H -0.0755 -0.1479 0.6662 0.037 Uiso 1 1 calc R U . . .
C44 C 0.0050(4) -0.0638(3) 0.7636(3) 0.0349(11) Uani 1 1 d . . . . .
H44 H -0.0236 -0.1098 0.7878 0.042 Uiso 1 1 calc R U . . .
C45 C 0.0786(4) 0.0256(3) 0.8018(2) 0.0279(9) Uani 1 1 d . . . . .
H45 H 0.1006 0.0397 0.8516 0.033 Uiso 1 1 calc R U . . .
C46 C -0.0781(3) 0.2756(3) 0.57258(19) 0.0167(7) Uani 1 1 d . . . . .
C47 C -0.0523(3) 0.2043(3) 0.50930(19) 0.0195(8) Uani 1 1 d . . . . .
C48 C -0.1281(3) 0.3689(3) 0.5498(2) 0.0212(8) Uani 1 1 d . . . . .
C49 C -0.1729(3) 0.2203(3) 0.6000(2) 0.0189(8) Uani 1 1 d . . . . .
C50 C -0.1419(3) 0.2142(3) 0.6699(2) 0.0225(8) Uani 1 1 d . . . . .
H50 H -0.0626 0.2436 0.6994 0.027 Uiso 1 1 calc R U . . .
C51 C -0.2247(4) 0.1658(3) 0.6975(2) 0.0286(9) Uani 1 1 d . . . . .
H51 H -0.2021 0.1624 0.7456 0.034 Uiso 1 1 calc R U . . .
C52 C -0.3404(4) 0.1224(3) 0.6548(2) 0.0296(10) Uani 1 1 d . . . . .
H52 H -0.3971 0.0887 0.6734 0.036 Uiso 1 1 calc R U . . .
C53 C -0.3727(4) 0.1284(3) 0.5852(2) 0.0270(9) Uani 1 1 d . . . . .
H53 H -0.4517 0.0981 0.5557 0.032 Uiso 1 1 calc R U . . .
C54 C -0.2907(3) 0.1783(3) 0.5581(2) 0.0213(8) Uani 1 1 d . . . . .
H54 H -0.3149 0.1839 0.5105 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.825(2) . ?
F1 C2 1.359(4) . ?
C1 O1 1.401(4) . ?
C1 C2 1.543(5) . ?
C1 C3 1.542(5) . ?
C1 C4 1.525(5) . ?
Er1 O1 2.278(2) . ?
Er1 Er2 3.7253(2) . ?
Er1 O2 2.278(2) . ?
Er1 O3 2.049(3) . ?
Er1 O4 2.018(3) . ?
Er1 F4 2.514(2) . ?
O1 Er2 2.270(2) . ?
F2 C2 1.336(4) . ?
C2 F3 1.320(4) . ?
Er2 O2 2.303(2) . ?
Er2 O5 2.035(3) . ?
Er2 O6 2.036(2) . ?
Er2 F7 2.823(2) . ?
Er2 F10 2.482(2) . ?
O2 C10 1.406(4) . ?
O3 C19 1.375(4) . ?
C3 F4 1.386(4) . ?
C3 F5 1.315(4) . ?
C3 F6 1.318(4) . ?
O4 C28 1.380(4) . ?
C4 C5 1.407(5) . ?
C4 C9 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(5) . ?
O5 C37 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(6) . ?
O6 C46 1.374(4) . ?
F7 C11 1.342(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
F8 C11 1.345(4) . ?
C9 H9 0.9500 . ?
F9 C11 1.321(4) . ?
C10 C11 1.549(6) . ?
C10 C12 1.542(5) . ?
C10 C13 1.524(5) . ?
F10 C12 1.382(4) . ?
F11 C12 1.324(5) . ?
F12 C12 1.322(5) . ?
C13 C14 1.398(6) . ?
C13 C18 1.391(6) . ?
F13 C21 1.334(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(6) . ?
F14 C21 1.333(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
F15 C21 1.344(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
F16 C20 1.324(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(6) . ?
F17 C20 1.334(5) . ?
C18 H18 0.9500 . ?
F18 C20 1.340(5) . ?
C19 C20 1.551(6) . ?
C19 C21 1.550(5) . ?
C19 C22 1.532(5) . ?
F19 C29 1.339(5) . ?
F20 C29 1.335(5) . ?
F21 C29 1.332(5) . ?
F22 C30 1.341(5) . ?
C22 C23 1.384(6) . ?
C22 C27 1.391(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
F23 C30 1.327(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(7) . ?
F24 C30 1.327(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(8) . ?
F25 C38 1.331(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
F26 C38 1.336(5) . ?
C27 H27 0.9500 . ?
F27 C38 1.339(4) . ?
C28 C29 1.539(5) . ?
C28 C30 1.543(6) . ?
C28 C31 1.545(5) . ?
F28 C39 1.333(5) . ?
F29 C39 1.337(5) . ?
F30 C39 1.336(5) . ?
C31 C32 1.374(6) . ?
C31 C36 1.391(5) . ?
F31 C48 1.342(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
F32 C48 1.340(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(6) . ?
F33 C48 1.336(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(7) . ?
F34 C47 1.338(4) . ?
F35 C47 1.347(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9500 . ?
F36 C47 1.329(4) . ?
C37 C38 1.549(5) . ?
C37 C39 1.548(5) . ?
C37 C40 1.539(5) . ?
C40 C41 1.387(5) . ?
C40 C45 1.387(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.556(5) . ?
C46 C48 1.538(5) . ?
C46 C49 1.534(5) . ?
C49 C50 1.384(5) . ?
C49 C54 1.394(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(5) . ?
C54 H54 0.9500 . ?

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
C2 F1 Er1 112.7(2) . . ?
O1 C1 C2 104.1(3) . . ?
O1 C1 C3 107.1(3) . . ?
O1 C1 C4 111.7(3) . . ?
C3 C1 C2 110.1(3) . . ?
C4 C1 C2 113.5(3) . . ?
C4 C1 C3 110.1(3) . . ?
F1 Er1 Er2 78.17(4) . . ?
O1 Er1 F1 59.70(8) . . ?
O1 Er1 Er2 34.93(6) . . ?
O1 Er1 O2 70.69(9) . . ?
O1 Er1 F4 65.94(7) . . ?
O2 Er1 F1 98.16(8) . . ?
O2 Er1 Er2 35.82(6) . . ?
O2 Er1 F4 136.63(8) . . ?
O3 Er1 F1 81.17(8) . . ?
O3 Er1 O1 140.58(9) . . ?
O3 Er1 Er2 146.11(7) . . ?
O3 Er1 O2 123.75(9) . . ?
O3 Er1 F4 90.98(8) . . ?
O4 Er1 F1 144.62(9) . . ?
O4 Er1 O1 104.97(10) . . ?
O4 Er1 Er2 107.83(7) . . ?
O4 Er1 O2 106.45(10) . . ?
O4 Er1 O3 104.61(10) . . ?
O4 Er1 F4 85.80(9) . . ?
F4 Er1 F1 59.00(7) . . ?
F4 Er1 Er2 100.86(5) . . ?
C1 O1 Er1 121.8(2) . . ?
C1 O1 Er2 123.8(2) . . ?
Er2 O1 Er1 110.01(10) . . ?
F1 C2 C1 109.1(3) . . ?
F2 C2 F1 106.1(3) . . ?
F2 C2 C1 109.6(3) . . ?
F3 C2 F1 107.2(3) . . ?
F3 C2 C1 116.2(3) . . ?
F3 C2 F2 108.2(3) . . ?
O1 Er2 Er1 35.07(6) . . ?
O1 Er2 O2 70.38(9) . . ?
O1 Er2 F7 88.20(8) . . ?
O1 Er2 F10 134.59(8) . . ?
O2 Er2 Er1 35.38(6) . . ?
O2 Er2 F7 59.77(8) . . ?
O2 Er2 F10 65.73(8) . . ?
O5 Er2 Er1 114.90(7) . . ?
O5 Er2 O1 114.14(10) . . ?
O5 Er2 O2 108.56(10) . . ?
O5 Er2 O6 106.33(10) . . ?
O5 Er2 F7 150.81(9) . . ?
O5 Er2 F10 90.78(9) . . ?
O6 Er2 Er1 138.47(7) . . ?
O6 Er2 O1 121.19(9) . . ?
O6 Er2 O2 132.65(10) . . ?
O6 Er2 F7 74.18(8) . . ?
O6 Er2 F10 82.95(9) . . ?
F7 Er2 Er1 72.35(4) . . ?
F10 Er2 Er1 100.70(5) . . ?
F10 Er2 F7 60.10(7) . . ?
Er1 O2 Er2 108.80(10) . . ?
C10 O2 Er1 119.5(2) . . ?
C10 O2 Er2 120.8(2) . . ?
C19 O3 Er1 169.5(2) . . ?
F4 C3 C1 108.8(3) . . ?
F5 C3 C1 111.6(3) . . ?
F5 C3 F4 106.4(3) . . ?
F5 C3 F6 109.1(3) . . ?
F6 C3 C1 113.6(3) . . ?
F6 C3 F4 106.9(3) . . ?
C28 O4 Er1 175.8(2) . . ?
C5 C4 C1 117.0(3) . . ?
C9 C4 C1 124.0(3) . . ?
C9 C4 C5 119.0(3) . . ?
C3 F4 Er1 116.72(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C37 O5 Er2 170.1(2) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C46 O6 Er2 173.6(2) . . ?
C11 F7 Er2 113.0(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
O2 C10 C11 103.6(3) . . ?
O2 C10 C12 107.1(3) . . ?
O2 C10 C13 111.8(3) . . ?
C12 C10 C11 109.9(3) . . ?
C13 C10 C11 113.5(3) . . ?
C13 C10 C12 110.5(3) . . ?
C12 F10 Er2 118.80(19) . . ?
F7 C11 F8 106.2(3) . . ?
F7 C11 C10 109.3(3) . . ?
F8 C11 C10 108.0(3) . . ?
F9 C11 F7 107.7(3) . . ?
F9 C11 F8 108.1(3) . . ?
F9 C11 C10 116.9(3) . . ?
F10 C12 C10 109.4(3) . . ?
F11 C12 C10 111.9(3) . . ?
F11 C12 F10 105.8(3) . . ?
F12 C12 C10 113.2(3) . . ?
F12 C12 F10 107.0(3) . . ?
F12 C12 F11 109.1(3) . . ?
C14 C13 C10 116.8(4) . . ?
C18 C13 C10 123.9(4) . . ?
C18 C13 C14 119.3(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
O3 C19 C20 107.2(3) . . ?
O3 C19 C21 106.2(3) . . ?
O3 C19 C22 112.9(3) . . ?
C21 C19 C20 109.9(3) . . ?
C22 C19 C20 109.5(3) . . ?
C22 C19 C21 111.0(3) . . ?
F16 C20 F17 107.7(3) . . ?
F16 C20 F18 107.2(4) . . ?
F16 C20 C19 112.3(4) . . ?
F17 C20 F18 107.0(4) . . ?
F17 C20 C19 109.7(4) . . ?
F18 C20 C19 112.7(3) . . ?
F13 C21 F15 106.6(3) . . ?
F13 C21 C19 111.9(3) . . ?
F14 C21 F13 107.0(4) . . ?
F14 C21 F15 107.3(3) . . ?
F14 C21 C19 110.5(3) . . ?
F15 C21 C19 113.2(4) . . ?
C23 C22 C19 117.8(3) . . ?
C23 C22 C27 119.2(4) . . ?
C27 C22 C19 123.1(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
O4 C28 C29 106.4(3) . . ?
O4 C28 C30 106.7(3) . . ?
O4 C28 C31 112.6(3) . . ?
C29 C28 C30 111.9(3) . . ?
C29 C28 C31 109.8(3) . . ?
C30 C28 C31 109.5(3) . . ?
F19 C29 C28 111.4(3) . . ?
F20 C29 F19 106.9(4) . . ?
F20 C29 C28 109.7(3) . . ?
F21 C29 F19 107.3(3) . . ?
F21 C29 F20 107.6(3) . . ?
F21 C29 C28 113.6(4) . . ?
F22 C30 C28 111.2(4) . . ?
F23 C30 F22 107.2(3) . . ?
F23 C30 F24 107.7(4) . . ?
F23 C30 C28 110.0(4) . . ?
F24 C30 F22 107.0(4) . . ?
F24 C30 C28 113.4(3) . . ?
C32 C31 C28 118.5(3) . . ?
C32 C31 C36 119.4(4) . . ?
C36 C31 C28 122.1(4) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
O5 C37 C38 107.2(3) . . ?
O5 C37 C39 106.6(3) . . ?
O5 C37 C40 113.0(3) . . ?
C39 C37 C38 110.1(3) . . ?
C40 C37 C38 108.5(3) . . ?
C40 C37 C39 111.4(3) . . ?
F25 C38 F26 107.1(3) . . ?
F25 C38 F27 106.9(3) . . ?
F25 C38 C37 112.2(3) . . ?
F26 C38 F27 107.0(3) . . ?
F26 C38 C37 109.9(3) . . ?
F27 C38 C37 113.4(3) . . ?
F28 C39 F29 106.8(4) . . ?
F28 C39 F30 107.2(3) . . ?
F28 C39 C37 111.4(3) . . ?
F29 C39 C37 110.0(3) . . ?
F30 C39 F29 108.0(4) . . ?
F30 C39 C37 113.3(3) . . ?
C41 C40 C37 118.2(3) . . ?
C41 C40 C45 118.9(4) . . ?
C45 C40 C37 122.9(3) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 120.0(4) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
O6 C46 C47 106.1(3) . . ?
O6 C46 C48 107.5(3) . . ?
O6 C46 C49 113.9(3) . . ?
C48 C46 C47 110.0(3) . . ?
C49 C46 C47 109.8(3) . . ?
C49 C46 C48 109.5(3) . . ?
F34 C47 F35 106.3(3) . . ?
F34 C47 C46 112.0(3) . . ?
F35 C47 C46 109.0(3) . . ?
F36 C47 F34 107.3(3) . . ?
F36 C47 F35 107.2(3) . . ?
F36 C47 C46 114.6(3) . . ?
F31 C48 C46 112.5(3) . . ?
F32 C48 F31 106.7(3) . . ?
F32 C48 C46 109.9(3) . . ?
F33 C48 F31 106.6(3) . . ?
F33 C48 F32 107.0(3) . . ?
F33 C48 C46 113.8(3) . . ?
C50 C49 C46 118.8(3) . . ?
C50 C49 C54 118.3(4) . . ?
C54 C49 C46 122.9(3) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(4) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(4) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.7(4) . . ?
C53 C54 H54 119.7 . . ?

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
C1 C3 F4 Er1 28.7(3) . . . . ?
C1 C4 C5 C6 179.0(3) . . . . ?
C1 C4 C9 C8 -179.4(3) . . . . ?
Er1 F1 C2 C1 -20.1(3) . . . . ?
Er1 F1 C2 F2 97.9(3) . . . . ?
Er1 F1 C2 F3 -146.7(2) . . . . ?
Er1 O2 C10 C11 71.4(3) . . . . ?
Er1 O2 C10 C12 -172.4(2) . . . . ?
Er1 O2 C10 C13 -51.3(4) . . . . ?
Er1 O3 C19 C20 111.5(13) . . . . ?
Er1 O3 C19 C21 -6.0(15) . . . . ?
Er1 O3 C19 C22 -127.9(12) . . . . ?
O1 C1 C2 F1 50.0(3) . . . . ?
O1 C1 C2 F2 -65.8(3) . . . . ?
O1 C1 C2 F3 171.2(3) . . . . ?
O1 C1 C3 F4 -46.1(4) . . . . ?
O1 C1 C3 F5 71.0(4) . . . . ?
O1 C1 C3 F6 -165.1(3) . . . . ?
O1 C1 C4 C5 -29.5(4) . . . . ?
O1 C1 C4 C9 152.0(3) . . . . ?
C2 C1 O1 Er1 -69.2(3) . . . . ?
C2 C1 O1 Er2 84.8(3) . . . . ?
C2 C1 C3 F4 66.5(4) . . . . ?
C2 C1 C3 F5 -176.4(3) . . . . ?
C2 C1 C3 F6 -52.5(4) . . . . ?
C2 C1 C4 C5 -146.8(3) . . . . ?
C2 C1 C4 C9 34.7(5) . . . . ?
Er2 O2 C10 C11 -68.9(3) . . . . ?
Er2 O2 C10 C12 47.2(4) . . . . ?
Er2 O2 C10 C13 168.4(2) . . . . ?
Er2 F7 C11 F8 94.5(3) . . . . ?
Er2 F7 C11 F9 -149.9(2) . . . . ?
Er2 F7 C11 C10 -21.8(3) . . . . ?
Er2 F10 C12 C10 23.6(4) . . . . ?
Er2 F10 C12 F11 -97.1(3) . . . . ?
Er2 F10 C12 F12 146.6(2) . . . . ?
O2 C10 C11 F7 51.8(3) . . . . ?
O2 C10 C11 F8 -63.4(3) . . . . ?
O2 C10 C11 F9 174.5(3) . . . . ?
O2 C10 C12 F10 -42.6(4) . . . . ?
O2 C10 C12 F11 74.4(4) . . . . ?
O2 C10 C12 F12 -161.8(3) . . . . ?
O2 C10 C13 C14 -37.3(4) . . . . ?
O2 C10 C13 C18 144.2(4) . . . . ?
O3 C19 C20 F16 -59.9(4) . . . . ?
O3 C19 C20 F17 59.8(4) . . . . ?
O3 C19 C20 F18 178.9(4) . . . . ?
O3 C19 C21 F13 46.9(4) . . . . ?
O3 C19 C21 F14 -72.2(4) . . . . ?
O3 C19 C21 F15 167.5(3) . . . . ?
O3 C19 C22 C23 -19.5(5) . . . . ?
O3 C19 C22 C27 160.9(4) . . . . ?
C3 C1 O1 Er1 47.4(3) . . . . ?
C3 C1 O1 Er2 -158.6(2) . . . . ?
C3 C1 C2 F1 -64.5(4) . . . . ?
C3 C1 C2 F2 179.7(3) . . . . ?
C3 C1 C2 F3 56.7(4) . . . . ?
C3 C1 C4 C5 89.3(4) . . . . ?
C3 C1 C4 C9 -89.2(4) . . . . ?
O4 C28 C29 F19 50.2(4) . . . . ?
O4 C28 C29 F20 -68.1(4) . . . . ?
O4 C28 C29 F21 171.5(3) . . . . ?
O4 C28 C30 F22 -52.5(4) . . . . ?
O4 C28 C30 F23 66.1(4) . . . . ?
O4 C28 C30 F24 -173.1(4) . . . . ?
O4 C28 C31 C32 -3.4(5) . . . . ?
O4 C28 C31 C36 177.0(3) . . . . ?
C4 C1 O1 Er1 168.0(2) . . . . ?
C4 C1 O1 Er2 -38.0(4) . . . . ?
C4 C1 C2 F1 171.6(3) . . . . ?
C4 C1 C2 F2 55.9(4) . . . . ?
C4 C1 C2 F3 -67.1(4) . . . . ?
C4 C1 C3 F4 -167.7(3) . . . . ?
C4 C1 C3 F5 -50.6(4) . . . . ?
C4 C1 C3 F6 73.3(4) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C5 C4 C9 C8 2.1(5) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
F5 C3 F4 Er1 -91.7(3) . . . . ?
O5 C37 C38 F25 60.4(4) . . . . ?
O5 C37 C38 F26 -58.7(4) . . . . ?
O5 C37 C38 F27 -178.4(3) . . . . ?
O5 C37 C39 F28 -45.5(4) . . . . ?
O5 C37 C39 F29 72.7(4) . . . . ?
O5 C37 C39 F30 -166.4(3) . . . . ?
O5 C37 C40 C41 15.7(5) . . . . ?
O5 C37 C40 C45 -166.1(3) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
O6 C46 C47 F34 -52.2(4) . . . . ?
O6 C46 C47 F35 65.2(4) . . . . ?
O6 C46 C47 F36 -174.8(3) . . . . ?
O6 C46 C48 F31 53.6(4) . . . . ?
O6 C46 C48 F32 -65.2(4) . . . . ?
O6 C46 C48 F33 174.9(3) . . . . ?
O6 C46 C49 C50 4.9(5) . . . . ?
O6 C46 C49 C54 -177.0(3) . . . . ?
F6 C3 F4 Er1 151.8(2) . . . . ?
C7 C8 C9 C4 -0.6(6) . . . . ?
C9 C4 C5 C6 -2.4(5) . . . . ?
C10 C13 C14 C15 -176.9(3) . . . . ?
C10 C13 C18 C17 177.5(3) . . . . ?
C11 C10 C12 F10 69.3(4) . . . . ?
C11 C10 C12 F11 -173.7(3) . . . . ?
C11 C10 C12 F12 -49.9(4) . . . . ?
C11 C10 C13 C14 -154.0(3) . . . . ?
C11 C10 C13 C18 27.5(5) . . . . ?
C12 C10 C11 F7 -62.4(4) . . . . ?
C12 C10 C11 F8 -177.6(3) . . . . ?
C12 C10 C11 F9 60.3(4) . . . . ?
C12 C10 C13 C14 82.0(4) . . . . ?
C12 C10 C13 C18 -96.5(4) . . . . ?
C13 C10 C11 F7 173.3(3) . . . . ?
C13 C10 C11 F8 58.1(4) . . . . ?
C13 C10 C11 F9 -64.1(4) . . . . ?
C13 C10 C12 F10 -164.6(3) . . . . ?
C13 C10 C12 F11 -47.7(4) . . . . ?
C13 C10 C12 F12 76.1(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C13 C18 C17 -0.9(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
C18 C13 C14 C15 1.7(6) . . . . ?
C19 C22 C23 C24 178.7(4) . . . . ?
C19 C22 C27 C26 -178.7(4) . . . . ?
C20 C19 C21 F13 -68.7(4) . . . . ?
C20 C19 C21 F14 172.2(3) . . . . ?
C20 C19 C21 F15 51.8(4) . . . . ?
C20 C19 C22 C23 99.7(4) . . . . ?
C20 C19 C22 C27 -79.9(5) . . . . ?
C21 C19 C20 F16 55.2(4) . . . . ?
C21 C19 C20 F17 174.9(3) . . . . ?
C21 C19 C20 F18 -66.0(5) . . . . ?
C21 C19 C22 C23 -138.7(4) . . . . ?
C21 C19 C22 C27 41.7(5) . . . . ?
C22 C19 C20 F16 177.4(3) . . . . ?
C22 C19 C20 F17 -62.9(4) . . . . ?
C22 C19 C20 F18 56.2(5) . . . . ?
C22 C19 C21 F13 170.0(3) . . . . ?
C22 C19 C21 F14 50.9(4) . . . . ?
C22 C19 C21 F15 -69.5(4) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C22 C27 C26 1.7(7) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C25 C26 C27 C22 -0.2(8) . . . . ?
C27 C22 C23 C24 -1.7(7) . . . . ?
C28 C31 C32 C33 -179.9(4) . . . . ?
C28 C31 C36 C35 179.7(4) . . . . ?
C29 C28 C30 F22 63.5(4) . . . . ?
C29 C28 C30 F23 -177.9(3) . . . . ?
C29 C28 C30 F24 -57.2(5) . . . . ?
C29 C28 C31 C32 -121.7(4) . . . . ?
C29 C28 C31 C36 58.7(5) . . . . ?
C30 C28 C29 F19 -65.9(5) . . . . ?
C30 C28 C29 F20 175.8(3) . . . . ?
C30 C28 C29 F21 55.4(5) . . . . ?
C30 C28 C31 C32 115.1(4) . . . . ?
C30 C28 C31 C36 -64.5(5) . . . . ?
C31 C28 C29 F19 172.3(3) . . . . ?
C31 C28 C29 F20 54.0(4) . . . . ?
C31 C28 C29 F21 -66.4(4) . . . . ?
C31 C28 C30 F22 -174.6(3) . . . . ?
C31 C28 C30 F23 -56.0(4) . . . . ?
C31 C28 C30 F24 64.8(5) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C32 C31 C36 C35 0.1(6) . . . . ?
C32 C33 C34 C35 -1.8(7) . . . . ?
C33 C34 C35 C36 1.7(7) . . . . ?
C34 C35 C36 C31 -0.8(7) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
C37 C40 C41 C42 177.2(3) . . . . ?
C37 C40 C45 C44 -177.9(4) . . . . ?
C38 C37 C39 F28 70.5(4) . . . . ?
C38 C37 C39 F29 -171.4(3) . . . . ?
C38 C37 C39 F30 -50.4(5) . . . . ?
C38 C37 C40 C41 -103.0(4) . . . . ?
C38 C37 C40 C45 75.1(4) . . . . ?
C39 C37 C38 F25 -55.2(4) . . . . ?
C39 C37 C38 F26 -174.3(3) . . . . ?
C39 C37 C38 F27 66.0(4) . . . . ?
C39 C37 C40 C41 135.7(4) . . . . ?
C39 C37 C40 C45 -46.1(5) . . . . ?
C40 C37 C38 F25 -177.3(3) . . . . ?
C40 C37 C38 F26 63.7(4) . . . . ?
C40 C37 C38 F27 -56.1(4) . . . . ?
C40 C37 C39 F28 -169.2(3) . . . . ?
C40 C37 C39 F29 -51.0(4) . . . . ?
C40 C37 C39 F30 69.9(5) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C41 C40 C45 C44 0.2(6) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C42 C43 C44 C45 -1.1(6) . . . . ?
C43 C44 C45 C40 0.9(6) . . . . ?
C45 C40 C41 C42 -1.0(6) . . . . ?
C46 C49 C50 C51 179.5(4) . . . . ?
C46 C49 C54 C53 179.5(3) . . . . ?
C47 C46 C48 F31 -61.5(4) . . . . ?
C47 C46 C48 F32 179.8(3) . . . . ?
C47 C46 C48 F33 59.8(4) . . . . ?
C47 C46 C49 C50 123.7(4) . . . . ?
C47 C46 C49 C54 -58.1(5) . . . . ?
C48 C46 C47 F34 63.7(4) . . . . ?
C48 C46 C47 F35 -178.9(3) . . . . ?
C48 C46 C47 F36 -58.8(4) . . . . ?
C48 C46 C49 C50 -115.5(4) . . . . ?
C48 C46 C49 C54 62.7(4) . . . . ?
C49 C46 C47 F34 -175.7(3) . . . . ?
C49 C46 C47 F35 -58.4(4) . . . . ?
C49 C46 C47 F36 61.7(4) . . . . ?
C49 C46 C48 F31 177.8(3) . . . . ?
C49 C46 C48 F32 59.1(4) . . . . ?
C49 C46 C48 F33 -60.9(4) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C50 C49 C54 C53 -2.4(6) . . . . ?
C50 C51 C52 C53 -0.5(6) . . . . ?
C51 C52 C53 C54 -0.6(6) . . . . ?
C52 C53 C54 C49 2.1(6) . . . . ?
C54 C49 C50 C51 1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2291005'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H19 Er F45 N O3 Si2'
_chemical_formula_sum            'C63 H19 Er F45 N O3 Si2'
_chemical_formula_weight         1916.23
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7886(4)
_cell_length_b                   15.4929(4)
_cell_length_c                   18.0735(4)
_cell_angle_alpha                94.9370(10)
_cell_angle_beta                 112.0700(10)
_cell_angle_gamma                96.0260(10)
_cell_volume                     3780.78(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.2658
_exptl_absorpt_correction_T_min  0.2082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.7917.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42913
_diffrn_reflns_point_group_measured_fraction_full 0.996
_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         1.855
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12863
_reflns_number_total             16441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         16441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1901(3) 0.3838(3) 0.5975(3) 0.0178(9) Uani 1 1 d . . . . .
C2 C 0.2454(3) 0.4766(3) 0.6405(3) 0.0166(9) Uani 1 1 d . . . . .
C3 C 0.3225(3) 0.4934(3) 0.7149(3) 0.0199(10) Uani 1 1 d . . . . .
C4 C 0.3675(3) 0.5775(3) 0.7520(3) 0.0214(10) Uani 1 1 d . . . . .
C5 C 0.3377(4) 0.6491(3) 0.7137(3) 0.0240(10) Uani 1 1 d . . . . .
C6 C 0.2620(4) 0.6352(3) 0.6392(3) 0.0218(10) Uani 1 1 d . . . . .
C7 C 0.2176(3) 0.5510(3) 0.6049(3) 0.0184(9) Uani 1 1 d . . . . .
C8 C 0.0848(3) 0.3692(3) 0.5962(2) 0.0161(9) Uani 1 1 d . . . . .
C9 C 0.0261(3) 0.2892(3) 0.5569(3) 0.0184(9) Uani 1 1 d . . . . .
C10 C -0.0650(4) 0.2653(3) 0.5569(3) 0.0238(10) Uani 1 1 d . . . . .
C11 C -0.1040(3) 0.3211(3) 0.5961(3) 0.0246(10) Uani 1 1 d . . . . .
C12 C -0.0490(3) 0.4007(3) 0.6355(3) 0.0225(10) Uani 1 1 d . . . . .
C13 C 0.0434(3) 0.4232(3) 0.6353(3) 0.0194(9) Uani 1 1 d . . . . .
C14 C 0.1910(3) 0.3750(3) 0.5109(3) 0.0188(9) Uani 1 1 d . . . . .
C15 C 0.2797(3) 0.3669(3) 0.5034(3) 0.0189(9) Uani 1 1 d . . . . .
C16 C 0.2881(4) 0.3577(3) 0.4295(3) 0.0261(11) Uani 1 1 d . . . . .
C17 C 0.2077(4) 0.3548(3) 0.3598(3) 0.0247(11) Uani 1 1 d . . . . .
C18 C 0.1174(4) 0.3619(3) 0.3644(3) 0.0240(10) Uani 1 1 d . . . . .
C19 C 0.1103(3) 0.3742(3) 0.4388(3) 0.0193(9) Uani 1 1 d . . . . .
C20 C 0.5947(3) 0.3397(3) 0.7253(3) 0.0187(9) Uani 1 1 d . . . . .
C21 C 0.6723(3) 0.2822(3) 0.7664(3) 0.0224(10) Uani 1 1 d . . . . .
C22 C 0.6560(4) 0.2073(3) 0.7997(3) 0.0324(12) Uani 1 1 d . . . . .
C23 C 0.7302(5) 0.1564(4) 0.8319(4) 0.0482(16) Uani 1 1 d . . . . .
C24 C 0.8223(5) 0.1780(4) 0.8302(4) 0.0512(17) Uani 1 1 d . . . . .
C25 C 0.8412(4) 0.2502(4) 0.7988(4) 0.0418(14) Uani 1 1 d . . . . .
C26 C 0.7671(4) 0.3003(3) 0.7678(3) 0.0257(11) Uani 1 1 d . . . . .
C27 C 0.6287(3) 0.4371(3) 0.7682(3) 0.0205(10) Uani 1 1 d . . . . .
C28 C 0.6997(4) 0.4632(3) 0.8453(3) 0.0227(10) Uani 1 1 d . . . . .
C29 C 0.7231(4) 0.5491(3) 0.8815(3) 0.0280(11) Uani 1 1 d . . . . .
C30 C 0.6751(4) 0.6123(3) 0.8413(3) 0.0286(12) Uani 1 1 d . . . . .
C31 C 0.6024(4) 0.5896(3) 0.7661(3) 0.0258(11) Uani 1 1 d . . . . .
C32 C 0.5791(3) 0.5028(3) 0.7318(3) 0.0214(10) Uani 1 1 d . . . . .
C33 C 0.5878(3) 0.3288(3) 0.6371(3) 0.0191(9) Uani 1 1 d . . . . .
C34 C 0.5469(3) 0.2466(3) 0.5920(3) 0.0215(10) Uani 1 1 d . . . . .
C35 C 0.5381(4) 0.2254(3) 0.5143(3) 0.0246(10) Uani 1 1 d . . . . .
C36 C 0.5711(4) 0.2874(3) 0.4766(3) 0.0241(10) Uani 1 1 d . . . . .
C37 C 0.6131(4) 0.3690(3) 0.5181(3) 0.0252(11) Uani 1 1 d . . . . .
C38 C 0.6225(3) 0.3887(3) 0.5972(3) 0.0227(10) Uani 1 1 d . . . . .
C39 C 0.3210(3) 0.0430(3) 0.6584(3) 0.0201(10) Uani 1 1 d . . . . .
C40 C 0.3133(3) 0.0358(3) 0.5699(3) 0.0212(10) Uani 1 1 d . . . . .
C41 C 0.3044(4) 0.1050(3) 0.5262(3) 0.0227(10) Uani 1 1 d . . . . .
C42 C 0.2835(4) 0.0938(3) 0.4445(3) 0.0271(11) Uani 1 1 d . . . . .
C43 C 0.2734(4) 0.0115(3) 0.4040(3) 0.0289(11) Uani 1 1 d . . . . .
C44 C 0.2842(4) -0.0581(3) 0.4462(3) 0.0268(11) Uani 1 1 d . . . . .
C45 C 0.3021(4) -0.0458(3) 0.5265(3) 0.0230(10) Uani 1 1 d . . . . .
C46 C 0.4089(4) 0.0060(3) 0.7157(3) 0.0236(10) Uani 1 1 d . . . . .
C47 C 0.4172(4) 0.0041(3) 0.7953(3) 0.0295(12) Uani 1 1 d . . . . .
C48 C 0.4909(5) -0.0314(4) 0.8510(3) 0.0391(14) Uani 1 1 d . . . . .
C49 C 0.5604(4) -0.0659(3) 0.8292(4) 0.0386(14) Uani 1 1 d . . . . .
C50 C 0.5587(4) -0.0619(3) 0.7545(3) 0.0329(12) Uani 1 1 d . . . . .
C51 C 0.4854(4) -0.0245(3) 0.6997(3) 0.0266(11) Uani 1 1 d . . . . .
C52 C 0.2209(3) -0.0091(3) 0.6511(3) 0.0195(9) Uani 1 1 d . . . . .
C53 C 0.2047(4) -0.0901(3) 0.6749(3) 0.0244(10) Uani 1 1 d . . . . .
C54 C 0.1126(4) -0.1306(3) 0.6658(3) 0.0317(12) Uani 1 1 d . . . . .
C55 C 0.0312(4) -0.0912(3) 0.6318(3) 0.0300(12) Uani 1 1 d . . . . .
C56 C 0.0427(4) -0.0128(3) 0.6046(3) 0.0254(10) Uani 1 1 d . . . . .
C57 C 0.1344(4) 0.0258(3) 0.6124(3) 0.0215(10) Uani 1 1 d . . . . .
C58 C 0.1287(4) 0.1827(3) 0.7406(3) 0.0329(12) Uani 1 1 d . . . . .
H58A H 0.1323 0.2049 0.6925 0.049 Uiso 1 1 calc R U . . .
H58B H 0.0606 0.1779 0.7372 0.049 Uiso 1 1 calc R U . . .
H58C H 0.1500 0.1248 0.7441 0.049 Uiso 1 1 calc R U . . .
C59 C 0.1937(4) 0.2157(4) 0.9177(3) 0.0399(14) Uani 1 1 d . . . . .
H59A H 0.2086 0.1556 0.9190 0.060 Uiso 1 1 calc R U . . .
H59B H 0.1253 0.2161 0.9123 0.060 Uiso 1 1 calc R U . . .
H59C H 0.2383 0.2524 0.9677 0.060 Uiso 1 1 calc R U . . .
C60 C 0.1766(4) 0.3707(3) 0.8237(3) 0.0331(12) Uani 1 1 d . . . . .
H60A H 0.2093 0.4070 0.8764 0.050 Uiso 1 1 calc R U . . .
H60B H 0.1049 0.3674 0.8064 0.050 Uiso 1 1 calc R U . . .
H60C H 0.1976 0.3969 0.7842 0.050 Uiso 1 1 calc R U . . .
C61 C 0.4593(5) 0.2229(4) 1.0000(4) 0.0525(17) Uani 1 1 d . . . . .
H61A H 0.3998 0.2025 1.0091 0.079 Uiso 1 1 calc R U . . .
H61B H 0.5126 0.2477 1.0516 0.079 Uiso 1 1 calc R U . . .
H61C H 0.4793 0.1735 0.9753 0.079 Uiso 1 1 calc R U . . .
C62 C 0.3957(4) 0.4033(3) 0.9770(3) 0.0357(13) Uani 1 1 d . . . . .
H62A H 0.3828 0.4475 0.9400 0.054 Uiso 1 1 calc R U . . .
H62B H 0.4488 0.4287 1.0285 0.054 Uiso 1 1 calc R U . . .
H62C H 0.3357 0.3843 0.9859 0.054 Uiso 1 1 calc R U . . .
C63 C 0.5456(4) 0.3499(4) 0.9176(3) 0.0419(14) Uani 1 1 d . . . . .
H63A H 0.5664 0.3024 0.8912 0.063 Uiso 1 1 calc R U . . .
H63B H 0.5983 0.3728 0.9700 0.063 Uiso 1 1 calc R U . . .
H63C H 0.5318 0.3969 0.8838 0.063 Uiso 1 1 calc R U . . .
Er1 Er 0.35844(2) 0.26475(2) 0.70757(2) 0.01503(6) Uani 1 1 d . . . . .
F1 F 0.36106(19) 0.42938(15) 0.75938(15) 0.0231(6) Uani 1 1 d . . . . .
F2 F 0.4403(2) 0.58917(16) 0.82606(16) 0.0282(6) Uani 1 1 d . . . . .
F3 F 0.3837(2) 0.72942(15) 0.74936(17) 0.0327(7) Uani 1 1 d . . . . .
F4 F 0.2316(2) 0.70282(15) 0.60033(16) 0.0302(7) Uani 1 1 d . . . . .
F5 F 0.1411(2) 0.54197(15) 0.53357(15) 0.0248(6) Uani 1 1 d . . . . .
F6 F 0.05882(19) 0.23327(15) 0.51580(16) 0.0241(6) Uani 1 1 d . . . . .
F7 F -0.1177(2) 0.18781(16) 0.51775(17) 0.0309(7) Uani 1 1 d . . . . .
F8 F -0.1953(2) 0.30006(17) 0.59356(19) 0.0343(7) Uani 1 1 d . . . . .
F9 F -0.0866(2) 0.45586(16) 0.67325(18) 0.0314(7) Uani 1 1 d . . . . .
F10 F 0.09205(19) 0.50172(15) 0.67819(15) 0.0227(6) Uani 1 1 d . . . . .
F11 F 0.36272(19) 0.36901(16) 0.56851(16) 0.0251(6) Uani 1 1 d . . . . .
F12 F 0.3768(2) 0.35138(18) 0.42658(18) 0.0330(7) Uani 1 1 d . . . . .
F13 F 0.2152(2) 0.34572(19) 0.28845(17) 0.0352(7) Uani 1 1 d . . . . .
F14 F 0.0368(2) 0.35904(17) 0.29752(16) 0.0294(6) Uani 1 1 d . . . . .
F15 F 0.02119(19) 0.38639(17) 0.43765(15) 0.0254(6) Uani 1 1 d . . . . .
F16 F 0.5679(2) 0.17854(18) 0.80159(19) 0.0405(8) Uani 1 1 d . . . . .
F17 F 0.7111(3) 0.0848(2) 0.8635(3) 0.0748(13) Uani 1 1 d . . . . .
F18 F 0.8926(3) 0.1273(2) 0.8601(3) 0.0820(15) Uani 1 1 d . . . . .
F19 F 0.9298(2) 0.2729(2) 0.7971(2) 0.0572(10) Uani 1 1 d . . . . .
F20 F 0.7913(2) 0.37358(18) 0.74043(18) 0.0335(7) Uani 1 1 d . . . . .
F21 F 0.7504(2) 0.40676(18) 0.89089(16) 0.0313(7) Uani 1 1 d . . . . .
F22 F 0.7928(2) 0.57050(19) 0.95627(17) 0.0414(8) Uani 1 1 d . . . . .
F23 F 0.6964(3) 0.69641(18) 0.87564(19) 0.0454(9) Uani 1 1 d . . . . .
F24 F 0.5538(2) 0.65036(16) 0.72622(17) 0.0325(7) Uani 1 1 d . . . . .
F25 F 0.5055(2) 0.48482(16) 0.65856(16) 0.0261(6) Uani 1 1 d . . . . .
F26 F 0.5172(2) 0.18108(16) 0.62618(17) 0.0287(6) Uani 1 1 d . . . . .
F27 F 0.4994(2) 0.14455(17) 0.47581(17) 0.0328(7) Uani 1 1 d . . . . .
F28 F 0.5629(2) 0.26746(19) 0.40015(16) 0.0353(7) Uani 1 1 d . . . . .
F29 F 0.6475(2) 0.43049(18) 0.48331(17) 0.0356(7) Uani 1 1 d . . . . .
F30 F 0.6705(2) 0.46927(16) 0.63403(16) 0.0270(6) Uani 1 1 d . . . . .
F31 F 0.3148(2) 0.19025(15) 0.55842(16) 0.0255(6) Uani 1 1 d . . . . .
F32 F 0.2759(2) 0.16428(16) 0.40462(17) 0.0348(7) Uani 1 1 d . . . . .
F33 F 0.2510(3) -0.00018(19) 0.32424(17) 0.0428(8) Uani 1 1 d . . . . .
F34 F 0.2749(2) -0.13797(16) 0.40724(17) 0.0344(7) Uani 1 1 d . . . . .
F35 F 0.3114(2) -0.11680(15) 0.56480(16) 0.0253(6) Uani 1 1 d . . . . .
F36 F 0.3487(2) 0.03351(18) 0.81877(17) 0.0330(7) Uani 1 1 d . . . . .
F37 F 0.4930(3) -0.0322(2) 0.92634(19) 0.0508(9) Uani 1 1 d . . . . .
F38 F 0.6321(3) -0.1011(2) 0.8840(2) 0.0605(10) Uani 1 1 d . . . . .
F39 F 0.6276(2) -0.0937(2) 0.7331(2) 0.0467(8) Uani 1 1 d . . . . .
F40 F 0.4947(2) -0.01663(17) 0.62903(17) 0.0293(6) Uani 1 1 d . . . . .
F41 F 0.2798(2) -0.13496(16) 0.71010(18) 0.0316(7) Uani 1 1 d . . . . .
F42 F 0.1027(2) -0.20907(17) 0.6903(2) 0.0413(8) Uani 1 1 d . . . . .
F43 F -0.0576(2) -0.12935(19) 0.62405(19) 0.0380(7) Uani 1 1 d . . . . .
F44 F -0.0372(2) 0.02701(18) 0.56962(17) 0.0335(7) Uani 1 1 d . . . . .
F45 F 0.1390(2) 0.09981(16) 0.58014(16) 0.0258(6) Uani 1 1 d . . . . .
N1 N 0.3358(3) 0.2586(2) 0.8386(2) 0.0245(9) Uani 1 1 d . . . . .
H1 H 0.3378 0.1963 0.8289 0.029 Uiso 1 1 d R U . . .
O1 O 0.2378(2) 0.31992(18) 0.63759(18) 0.0214(7) Uani 1 1 d . . . . .
O2 O 0.5023(2) 0.31409(19) 0.72539(18) 0.0214(7) Uani 1 1 d . . . . .
O3 O 0.3281(2) 0.12927(18) 0.69112(18) 0.0208(7) Uani 1 1 d . . . . .
Si1 Si 0.21046(11) 0.25908(9) 0.83158(8) 0.0257(3) Uani 1 1 d . . . . .
Si2 Si 0.43325(11) 0.30753(9) 0.93235(8) 0.0266(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.557(6) . ?
C1 C8 1.540(6) . ?
C1 C14 1.564(6) . ?
C1 O1 1.373(5) . ?
C2 C3 1.378(6) . ?
C2 C7 1.392(6) . ?
C3 C4 1.386(6) . ?
C3 F1 1.367(5) . ?
C4 C5 1.381(6) . ?
C4 F2 1.349(5) . ?
C5 C6 1.371(6) . ?
C5 F3 1.335(5) . ?
C6 C7 1.376(6) . ?
C6 F4 1.335(5) . ?
C7 F5 1.343(5) . ?
C8 C9 1.399(6) . ?
C8 C13 1.380(6) . ?
C9 C10 1.358(6) . ?
C9 F6 1.335(5) . ?
C10 C11 1.375(6) . ?
C10 F7 1.339(5) . ?
C11 C12 1.376(6) . ?
C11 F8 1.338(5) . ?
C12 C13 1.376(6) . ?
C12 F9 1.337(5) . ?
C13 F10 1.354(5) . ?
C14 C15 1.387(6) . ?
C14 C19 1.396(6) . ?
C15 C16 1.383(6) . ?
C15 F11 1.339(5) . ?
C16 C17 1.363(7) . ?
C16 F12 1.345(6) . ?
C17 C18 1.384(7) . ?
C17 F13 1.331(5) . ?
C18 C19 1.386(6) . ?
C18 F14 1.336(5) . ?
C19 F15 1.344(5) . ?
C20 C21 1.533(6) . ?
C20 C27 1.574(6) . ?
C20 C33 1.552(6) . ?
C20 O2 1.384(5) . ?
C21 C22 1.392(6) . ?
C21 C26 1.391(7) . ?
C22 C23 1.395(7) . ?
C22 F16 1.345(6) . ?
C23 C24 1.380(9) . ?
C23 F17 1.342(6) . ?
C24 C25 1.347(8) . ?
C24 F18 1.345(6) . ?
C25 C26 1.383(7) . ?
C25 F19 1.332(6) . ?
C26 F20 1.344(5) . ?
C27 C28 1.386(6) . ?
C27 C32 1.384(6) . ?
C28 C29 1.379(6) . ?
C28 F21 1.343(5) . ?
C29 C30 1.369(7) . ?
C29 F22 1.342(5) . ?
C30 C31 1.366(7) . ?
C30 F23 1.345(5) . ?
C31 C32 1.382(6) . ?
C31 F24 1.338(5) . ?
C32 F25 1.343(5) . ?
C33 C34 1.393(6) . ?
C33 C38 1.392(6) . ?
C34 C35 1.368(6) . ?
C34 F26 1.351(5) . ?
C35 C36 1.374(7) . ?
C35 F27 1.333(5) . ?
C36 C37 1.368(6) . ?
C36 F28 1.347(5) . ?
C37 C38 1.385(6) . ?
C37 F29 1.343(5) . ?
C38 F30 1.350(5) . ?
C39 C40 1.553(6) . ?
C39 C46 1.529(6) . ?
C39 C52 1.563(6) . ?
C39 O3 1.391(5) . ?
C40 C41 1.375(6) . ?
C40 C45 1.389(6) . ?
C41 C42 1.380(7) . ?
C41 F31 1.365(5) . ?
C42 C43 1.380(6) . ?
C42 F32 1.351(5) . ?
C43 C44 1.362(7) . ?
C43 F33 1.343(5) . ?
C44 C45 1.366(7) . ?
C44 F34 1.338(5) . ?
C45 F35 1.341(5) . ?
C46 C47 1.399(7) . ?
C46 C51 1.386(7) . ?
C47 C48 1.379(7) . ?
C47 F36 1.342(6) . ?
C48 C49 1.371(8) . ?
C48 F37 1.350(6) . ?
C49 C50 1.348(8) . ?
C49 F38 1.351(6) . ?
C50 C51 1.385(7) . ?
C50 F39 1.341(6) . ?
C51 F40 1.349(6) . ?
C52 C53 1.387(6) . ?
C52 C57 1.398(6) . ?
C53 C54 1.383(7) . ?
C53 F41 1.352(5) . ?
C54 C55 1.364(7) . ?
C54 F42 1.342(5) . ?
C55 C56 1.367(7) . ?
C55 F43 1.334(5) . ?
C56 C57 1.374(7) . ?
C56 F44 1.355(5) . ?
C57 F45 1.338(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 Si1 1.854(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 Si1 1.835(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 Si1 1.853(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 Si2 1.841(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 Si2 1.862(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 Si2 1.843(6) . ?
Er1 F1 2.632(2) . ?
Er1 F31 2.649(3) . ?
Er1 N1 2.522(4) . ?
Er1 O1 2.080(3) . ?
Er1 O2 2.077(3) . ?
Er1 O3 2.071(3) . ?
N1 H1 0.9714 . ?
N1 Si1 1.810(4) . ?
N1 Si2 1.799(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
C2 C1 C14 107.0(3) . . ?
C8 C1 C2 111.6(3) . . ?
C8 C1 C14 112.5(4) . . ?
O1 C1 C2 110.7(3) . . ?
O1 C1 C8 106.3(3) . . ?
O1 C1 C14 108.8(3) . . ?
C3 C2 C1 124.9(4) . . ?
C3 C2 C7 114.5(4) . . ?
C7 C2 C1 120.6(4) . . ?
C2 C3 C4 122.8(4) . . ?
F1 C3 C2 123.5(4) . . ?
F1 C3 C4 113.6(4) . . ?
C5 C4 C3 120.3(4) . . ?
F2 C4 C3 119.6(4) . . ?
F2 C4 C5 120.0(4) . . ?
C6 C5 C4 118.6(4) . . ?
F3 C5 C4 119.6(4) . . ?
F3 C5 C6 121.8(4) . . ?
C5 C6 C7 119.5(4) . . ?
F4 C6 C5 120.3(4) . . ?
F4 C6 C7 120.3(4) . . ?
C6 C7 C2 124.2(4) . . ?
F5 C7 C2 119.2(4) . . ?
F5 C7 C6 116.6(4) . . ?
C9 C8 C1 117.2(4) . . ?
C13 C8 C1 127.5(4) . . ?
C13 C8 C9 115.0(4) . . ?
C10 C9 C8 123.1(4) . . ?
F6 C9 C8 119.5(4) . . ?
F6 C9 C10 117.4(4) . . ?
C9 C10 C11 120.2(4) . . ?
F7 C10 C9 120.2(4) . . ?
F7 C10 C11 119.7(4) . . ?
C10 C11 C12 118.9(4) . . ?
F8 C11 C10 120.8(4) . . ?
F8 C11 C12 120.3(4) . . ?
C13 C12 C11 119.9(4) . . ?
F9 C12 C11 119.4(4) . . ?
F9 C12 C13 120.7(4) . . ?
C12 C13 C8 122.9(4) . . ?
F10 C13 C8 122.2(4) . . ?
F10 C13 C12 114.8(4) . . ?
C15 C14 C1 118.1(4) . . ?
C15 C14 C19 115.5(4) . . ?
C19 C14 C1 126.5(4) . . ?
C16 C15 C14 122.6(4) . . ?
F11 C15 C14 120.9(4) . . ?
F11 C15 C16 116.5(4) . . ?
C17 C16 C15 120.8(5) . . ?
F12 C16 C15 119.5(5) . . ?
F12 C16 C17 119.6(4) . . ?
C16 C17 C18 118.5(4) . . ?
F13 C17 C16 121.1(5) . . ?
F13 C17 C18 120.3(4) . . ?
C17 C18 C19 120.3(4) . . ?
F14 C18 C17 120.4(4) . . ?
F14 C18 C19 119.3(4) . . ?
C18 C19 C14 122.2(4) . . ?
F15 C19 C14 121.7(4) . . ?
F15 C19 C18 116.1(4) . . ?
C21 C20 C27 110.3(4) . . ?
C21 C20 C33 103.0(3) . . ?
C33 C20 C27 113.4(3) . . ?
O2 C20 C21 114.7(3) . . ?
O2 C20 C27 106.6(3) . . ?
O2 C20 C33 109.0(4) . . ?
C22 C21 C20 125.9(4) . . ?
C26 C21 C20 119.7(4) . . ?
C26 C21 C22 114.3(4) . . ?
C21 C22 C23 121.6(5) . . ?
F16 C22 C21 122.5(5) . . ?
F16 C22 C23 115.9(5) . . ?
C24 C23 C22 120.7(5) . . ?
F17 C23 C22 119.4(6) . . ?
F17 C23 C24 119.8(5) . . ?
C25 C24 C23 119.5(5) . . ?
F18 C24 C23 120.1(6) . . ?
F18 C24 C25 120.4(6) . . ?
C24 C25 C26 119.0(5) . . ?
F19 C25 C24 120.7(5) . . ?
F19 C25 C26 120.3(5) . . ?
C25 C26 C21 124.8(5) . . ?
F20 C26 C21 118.7(4) . . ?
F20 C26 C25 116.4(4) . . ?
C28 C27 C20 125.1(4) . . ?
C32 C27 C20 119.5(4) . . ?
C32 C27 C28 115.0(4) . . ?
C29 C28 C27 122.6(4) . . ?
F21 C28 C27 122.7(4) . . ?
F21 C28 C29 114.7(4) . . ?
C30 C29 C28 119.9(4) . . ?
F22 C29 C28 119.9(5) . . ?
F22 C29 C30 120.1(4) . . ?
C31 C30 C29 119.7(4) . . ?
F23 C30 C29 120.9(4) . . ?
F23 C30 C31 119.3(5) . . ?
C30 C31 C32 119.1(4) . . ?
F24 C31 C30 120.5(4) . . ?
F24 C31 C32 120.3(4) . . ?
C31 C32 C27 123.4(4) . . ?
F25 C32 C27 120.6(4) . . ?
F25 C32 C31 115.9(4) . . ?
C34 C33 C20 116.7(4) . . ?
C38 C33 C20 128.9(4) . . ?
C38 C33 C34 114.3(4) . . ?
C35 C34 C33 124.1(4) . . ?
F26 C34 C33 119.8(4) . . ?
F26 C34 C35 116.0(4) . . ?
C34 C35 C36 119.5(4) . . ?
F27 C35 C34 120.3(4) . . ?
F27 C35 C36 120.2(4) . . ?
C37 C36 C35 119.1(4) . . ?
F28 C36 C35 120.2(4) . . ?
F28 C36 C37 120.6(4) . . ?
C36 C37 C38 120.3(4) . . ?
F29 C37 C36 120.4(4) . . ?
F29 C37 C38 119.3(4) . . ?
C37 C38 C33 122.6(4) . . ?
F30 C38 C33 121.9(4) . . ?
F30 C38 C37 115.4(4) . . ?
C40 C39 C52 103.5(3) . . ?
C46 C39 C40 114.3(4) . . ?
C46 C39 C52 111.3(3) . . ?
O3 C39 C40 112.1(3) . . ?
O3 C39 C46 106.7(3) . . ?
O3 C39 C52 108.9(4) . . ?
C41 C40 C39 124.1(4) . . ?
C41 C40 C45 115.3(4) . . ?
C45 C40 C39 120.1(4) . . ?
C40 C41 C42 122.3(4) . . ?
F31 C41 C40 123.9(4) . . ?
F31 C41 C42 113.9(4) . . ?
C41 C42 C43 120.4(4) . . ?
F32 C42 C41 119.7(4) . . ?
F32 C42 C43 119.8(4) . . ?
C44 C43 C42 118.6(4) . . ?
F33 C43 C42 120.7(4) . . ?
F33 C43 C44 120.7(4) . . ?
C43 C44 C45 120.0(4) . . ?
F34 C44 C43 118.8(4) . . ?
F34 C44 C45 121.2(4) . . ?
C44 C45 C40 123.4(4) . . ?
F35 C45 C40 119.2(4) . . ?
F35 C45 C44 117.3(4) . . ?
C47 C46 C39 118.0(4) . . ?
C51 C46 C39 127.8(4) . . ?
C51 C46 C47 114.2(5) . . ?
C48 C47 C46 122.8(5) . . ?
F36 C47 C46 119.8(4) . . ?
F36 C47 C48 117.3(5) . . ?
C49 C48 C47 119.7(5) . . ?
F37 C48 C47 119.3(5) . . ?
F37 C48 C49 121.0(5) . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 F38 120.6(5) . . ?
F38 C49 C48 119.4(5) . . ?
C49 C50 C51 119.6(5) . . ?
F39 C50 C49 120.4(5) . . ?
F39 C50 C51 119.9(5) . . ?
C50 C51 C46 123.5(5) . . ?
F40 C51 C46 121.3(4) . . ?
F40 C51 C50 115.2(4) . . ?
C53 C52 C39 128.1(4) . . ?
C53 C52 C57 113.7(4) . . ?
C57 C52 C39 118.1(4) . . ?
C54 C53 C52 123.5(5) . . ?
F41 C53 C52 121.5(4) . . ?
F41 C53 C54 115.0(4) . . ?
C55 C54 C53 120.3(4) . . ?
F42 C54 C53 120.1(5) . . ?
F42 C54 C55 119.6(5) . . ?
C54 C55 C56 118.4(5) . . ?
F43 C55 C54 120.5(4) . . ?
F43 C55 C56 121.0(5) . . ?
C55 C56 C57 120.6(5) . . ?
F44 C56 C55 119.5(4) . . ?
F44 C56 C57 119.9(4) . . ?
C56 C57 C52 123.3(4) . . ?
F45 C57 C52 119.6(4) . . ?
F45 C57 C56 117.1(4) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si2 C61 H61A 109.5 . . ?
Si2 C61 H61B 109.5 . . ?
Si2 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si2 C62 H62A 109.5 . . ?
Si2 C62 H62B 109.5 . . ?
Si2 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C63 H63A 109.5 . . ?
Si2 C63 H63B 109.5 . . ?
Si2 C63 H63C 109.5 . . ?
F1 Er1 F31 128.77(7) . . ?
N1 Er1 F1 75.85(10) . . ?
N1 Er1 F31 147.87(10) . . ?
O1 Er1 F1 65.65(10) . . ?
O1 Er1 F31 75.55(10) . . ?
O1 Er1 N1 103.47(13) . . ?
O2 Er1 F1 80.78(10) . . ?
O2 Er1 F31 93.89(10) . . ?
O2 Er1 N1 112.21(12) . . ?
O2 Er1 O1 122.35(12) . . ?
O3 Er1 F1 160.08(10) . . ?
O3 Er1 F31 65.51(10) . . ?
O3 Er1 N1 86.10(12) . . ?
O3 Er1 O1 111.66(12) . . ?
O3 Er1 O2 114.43(12) . . ?
C3 F1 Er1 128.0(2) . . ?
C41 F31 Er1 132.1(3) . . ?
Er1 N1 H1 84.8 . . ?
Si1 N1 Er1 115.05(18) . . ?
Si1 N1 H1 101.8 . . ?
Si2 N1 Er1 120.29(19) . . ?
Si2 N1 H1 110.6 . . ?
Si2 N1 Si1 117.0(2) . . ?
C1 O1 Er1 156.0(3) . . ?
C20 O2 Er1 170.9(3) . . ?
C39 O3 Er1 159.0(3) . . ?
C59 Si1 C58 106.4(2) . . ?
C59 Si1 C60 110.8(3) . . ?
C60 Si1 C58 110.4(3) . . ?
N1 Si1 C58 107.3(2) . . ?
N1 Si1 C59 111.0(2) . . ?
N1 Si1 C60 110.8(2) . . ?
C61 Si2 C62 111.2(3) . . ?
C61 Si2 C63 110.1(3) . . ?
C63 Si2 C62 106.2(3) . . ?
N1 Si2 C61 107.7(2) . . ?
N1 Si2 C62 110.2(2) . . ?
N1 Si2 C63 111.5(2) . . ?

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
C1 C2 C3 C4 -177.8(4) . . . . ?
C1 C2 C3 F1 1.4(7) . . . . ?
C1 C2 C7 C6 179.3(4) . . . . ?
C1 C2 C7 F5 1.3(6) . . . . ?
C1 C8 C9 C10 174.6(4) . . . . ?
C1 C8 C9 F6 -6.6(6) . . . . ?
C1 C8 C13 C12 -174.6(4) . . . . ?
C1 C8 C13 F10 3.7(7) . . . . ?
C1 C14 C15 C16 179.2(4) . . . . ?
C1 C14 C15 F11 -1.7(6) . . . . ?
C1 C14 C19 C18 -176.9(4) . . . . ?
C1 C14 C19 F15 3.9(6) . . . . ?
C2 C1 C8 C9 177.9(4) . . . . ?
C2 C1 C8 C13 -7.9(6) . . . . ?
C2 C1 C14 C15 71.4(5) . . . . ?
C2 C1 C14 C19 -108.7(5) . . . . ?
C2 C1 O1 Er1 -31.2(9) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C2 C3 C4 F2 177.7(4) . . . . ?
C2 C3 F1 Er1 25.3(6) . . . . ?
C3 C2 C7 C6 0.3(7) . . . . ?
C3 C2 C7 F5 -177.8(4) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C3 C4 C5 F3 -178.1(4) . . . . ?
C4 C3 F1 Er1 -155.5(3) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C4 C5 C6 F4 -179.8(4) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C5 C6 C7 F5 177.1(4) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C7 C2 C3 F1 -179.6(4) . . . . ?
C8 C1 C2 C3 108.9(5) . . . . ?
C8 C1 C2 C7 -70.0(5) . . . . ?
C8 C1 C14 C15 -165.8(4) . . . . ?
C8 C1 C14 C19 14.2(6) . . . . ?
C8 C1 O1 Er1 -152.6(5) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C8 C9 C10 F7 179.8(4) . . . . ?
C9 C8 C13 C12 -0.3(6) . . . . ?
C9 C8 C13 F10 178.0(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C11 F8 177.0(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C10 C11 C12 F9 179.4(4) . . . . ?
C11 C12 C13 C8 0.5(7) . . . . ?
C11 C12 C13 F10 -177.9(4) . . . . ?
C13 C8 C9 C10 -0.3(7) . . . . ?
C13 C8 C9 F6 178.5(4) . . . . ?
C14 C1 C2 C3 -127.7(5) . . . . ?
C14 C1 C2 C7 53.4(5) . . . . ?
C14 C1 C8 C9 57.7(5) . . . . ?
C14 C1 C8 C13 -128.1(4) . . . . ?
C14 C1 O1 Er1 86.1(7) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C14 C15 C16 F12 179.1(4) . . . . ?
C15 C14 C19 C18 3.0(6) . . . . ?
C15 C14 C19 F15 -176.2(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C17 F13 -179.8(4) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C16 C17 C18 F14 -179.7(4) . . . . ?
C17 C18 C19 C14 -3.7(7) . . . . ?
C17 C18 C19 F15 175.5(4) . . . . ?
C19 C14 C15 C16 -0.7(6) . . . . ?
C19 C14 C15 F11 178.3(3) . . . . ?
C20 C21 C22 C23 176.3(5) . . . . ?
C20 C21 C22 F16 -2.5(8) . . . . ?
C20 C21 C26 C25 -176.0(5) . . . . ?
C20 C21 C26 F20 7.0(7) . . . . ?
C20 C27 C28 C29 -176.6(4) . . . . ?
C20 C27 C28 F21 2.7(7) . . . . ?
C20 C27 C32 C31 178.4(4) . . . . ?
C20 C27 C32 F25 -3.3(7) . . . . ?
C20 C33 C34 C35 -178.0(4) . . . . ?
C20 C33 C34 F26 -1.2(6) . . . . ?
C20 C33 C38 C37 178.4(4) . . . . ?
C20 C33 C38 F30 0.6(8) . . . . ?
C21 C20 C27 C28 -19.2(6) . . . . ?
C21 C20 C27 C32 167.9(4) . . . . ?
C21 C20 C33 C34 68.4(5) . . . . ?
C21 C20 C33 C38 -107.4(5) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C21 C22 C23 F17 179.8(5) . . . . ?
C22 C21 C26 C25 0.0(8) . . . . ?
C22 C21 C26 F20 -176.9(4) . . . . ?
C22 C23 C24 C25 1.5(10) . . . . ?
C22 C23 C24 F18 -178.7(6) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C23 C24 C25 F19 179.4(6) . . . . ?
C24 C25 C26 C21 0.2(9) . . . . ?
C24 C25 C26 F20 177.3(5) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
C26 C21 C22 F16 -178.3(4) . . . . ?
C27 C20 C21 C22 122.9(5) . . . . ?
C27 C20 C21 C26 -61.5(5) . . . . ?
C27 C20 C33 C34 -172.4(4) . . . . ?
C27 C20 C33 C38 11.7(7) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C27 C28 C29 F22 -179.8(4) . . . . ?
C28 C27 C32 C31 4.8(7) . . . . ?
C28 C27 C32 F25 -176.9(4) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C28 C29 C30 F23 179.7(5) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C29 C30 C31 F24 179.2(5) . . . . ?
C30 C31 C32 C27 -3.0(8) . . . . ?
C30 C31 C32 F25 178.6(4) . . . . ?
C32 C27 C28 C29 -3.4(7) . . . . ?
C32 C27 C28 F21 175.9(4) . . . . ?
C33 C20 C21 C22 -115.8(5) . . . . ?
C33 C20 C21 C26 59.8(5) . . . . ?
C33 C20 C27 C28 -134.1(5) . . . . ?
C33 C20 C27 C32 53.0(6) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C33 C34 C35 F27 178.8(4) . . . . ?
C34 C33 C38 C37 2.5(7) . . . . ?
C34 C33 C38 F30 -175.3(4) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C34 C35 C36 F28 -180.0(4) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C35 C36 C37 F29 178.9(4) . . . . ?
C36 C37 C38 C33 -2.0(8) . . . . ?
C36 C37 C38 F30 176.0(4) . . . . ?
C38 C33 C34 C35 -1.6(7) . . . . ?
C38 C33 C34 F26 175.2(4) . . . . ?
C39 C40 C41 C42 -170.4(5) . . . . ?
C39 C40 C41 F31 9.3(7) . . . . ?
C39 C40 C45 C44 172.6(5) . . . . ?
C39 C40 C45 F35 -8.9(7) . . . . ?
C39 C46 C47 C48 177.0(4) . . . . ?
C39 C46 C47 F36 0.5(6) . . . . ?
C39 C46 C51 C50 -175.8(4) . . . . ?
C39 C46 C51 F40 6.3(7) . . . . ?
C39 C52 C53 C54 179.9(4) . . . . ?
C39 C52 C53 F41 0.7(7) . . . . ?
C39 C52 C57 C56 -178.0(4) . . . . ?
C39 C52 C57 F45 2.7(6) . . . . ?
C40 C39 C46 C47 -175.4(4) . . . . ?
C40 C39 C46 C51 6.7(6) . . . . ?
C40 C39 C52 C53 108.5(5) . . . . ?
C40 C39 C52 C57 -67.8(5) . . . . ?
C40 C39 O3 Er1 -24.4(10) . . . . ?
C40 C41 C42 C43 -1.8(8) . . . . ?
C40 C41 C42 F32 -179.8(4) . . . . ?
C40 C41 F31 Er1 2.0(7) . . . . ?
C41 C40 C45 C44 0.4(7) . . . . ?
C41 C40 C45 F35 178.8(4) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C41 C42 C43 F33 178.5(5) . . . . ?
C42 C41 F31 Er1 -178.3(3) . . . . ?
C42 C43 C44 C45 1.6(8) . . . . ?
C42 C43 C44 F34 -179.7(5) . . . . ?
C43 C44 C45 C40 -2.0(8) . . . . ?
C43 C44 C45 F35 179.6(4) . . . . ?
C45 C40 C41 C42 1.5(7) . . . . ?
C45 C40 C41 F31 -178.8(4) . . . . ?
C46 C39 C40 C41 -127.8(5) . . . . ?
C46 C39 C40 C45 60.7(6) . . . . ?
C46 C39 C52 C53 -14.7(6) . . . . ?
C46 C39 C52 C57 168.9(4) . . . . ?
C46 C39 O3 Er1 101.4(8) . . . . ?
C46 C47 C48 C49 0.6(8) . . . . ?
C46 C47 C48 F37 -178.9(4) . . . . ?
C47 C46 C51 C50 6.2(7) . . . . ?
C47 C46 C51 F40 -171.6(4) . . . . ?
C47 C48 C49 C50 2.6(9) . . . . ?
C47 C48 C49 F38 -179.6(5) . . . . ?
C48 C49 C50 C51 -1.3(8) . . . . ?
C48 C49 C50 F39 178.5(5) . . . . ?
C49 C50 C51 C46 -3.4(8) . . . . ?
C49 C50 C51 F40 174.5(4) . . . . ?
C51 C46 C47 C48 -4.8(7) . . . . ?
C51 C46 C47 F36 178.7(4) . . . . ?
C52 C39 C40 C41 111.0(5) . . . . ?
C52 C39 C40 C45 -60.5(5) . . . . ?
C52 C39 C46 C47 -58.6(5) . . . . ?
C52 C39 C46 C51 123.5(5) . . . . ?
C52 C39 O3 Er1 -138.3(7) . . . . ?
C52 C53 C54 C55 0.1(8) . . . . ?
C52 C53 C54 F42 -180.0(4) . . . . ?
C53 C52 C57 C56 5.1(6) . . . . ?
C53 C52 C57 F45 -174.1(4) . . . . ?
C53 C54 C55 C56 2.3(7) . . . . ?
C53 C54 C55 F43 -178.9(4) . . . . ?
C54 C55 C56 C57 -0.8(7) . . . . ?
C54 C55 C56 F44 179.1(4) . . . . ?
C55 C56 C57 C52 -3.1(7) . . . . ?
C55 C56 C57 F45 176.2(4) . . . . ?
C57 C52 C53 C54 -3.6(7) . . . . ?
C57 C52 C53 F41 177.1(4) . . . . ?
Er1 N1 Si1 C58 43.8(3) . . . . ?
Er1 N1 Si1 C59 159.7(2) . . . . ?
Er1 N1 Si1 C60 -76.7(2) . . . . ?
Er1 N1 Si2 C61 -125.7(3) . . . . ?
Er1 N1 Si2 C62 112.9(2) . . . . ?
Er1 N1 Si2 C63 -4.8(3) . . . . ?
F1 C3 C4 C5 178.8(4) . . . . ?
F1 C3 C4 F2 -1.5(6) . . . . ?
F2 C4 C5 C6 -178.6(4) . . . . ?
F2 C4 C5 F3 2.1(7) . . . . ?
F3 C5 C6 C7 179.5(4) . . . . ?
F3 C5 C6 F4 -0.5(7) . . . . ?
F4 C6 C7 C2 179.0(4) . . . . ?
F4 C6 C7 F5 -2.9(6) . . . . ?
F6 C9 C10 C11 -178.1(4) . . . . ?
F6 C9 C10 F7 1.0(6) . . . . ?
F7 C10 C11 C12 -179.5(4) . . . . ?
F7 C10 C11 F8 -2.1(7) . . . . ?
F8 C11 C12 C13 -177.6(4) . . . . ?
F8 C11 C12 F9 1.9(7) . . . . ?
F9 C12 C13 C8 -179.0(4) . . . . ?
F9 C12 C13 F10 2.6(6) . . . . ?
F11 C15 C16 C17 180.0(4) . . . . ?
F11 C15 C16 F12 0.0(6) . . . . ?
F12 C16 C17 C18 -179.7(4) . . . . ?
F12 C16 C17 F13 0.1(6) . . . . ?
F13 C17 C18 C19 -177.9(4) . . . . ?
F13 C17 C18 F14 0.4(6) . . . . ?
F14 C18 C19 C14 177.9(4) . . . . ?
F14 C18 C19 F15 -2.9(6) . . . . ?
F16 C22 C23 C24 177.5(6) . . . . ?
F16 C22 C23 F17 -1.4(9) . . . . ?
F17 C23 C24 C25 -179.6(6) . . . . ?
F17 C23 C24 F18 0.2(10) . . . . ?
F18 C24 C25 C26 179.3(6) . . . . ?
F18 C24 C25 F19 -0.3(10) . . . . ?
F19 C25 C26 C21 179.8(5) . . . . ?
F19 C25 C26 F20 -3.2(8) . . . . ?
F21 C28 C29 C30 -179.0(4) . . . . ?
F21 C28 C29 F22 0.8(7) . . . . ?
F22 C29 C30 C31 -178.2(4) . . . . ?
F22 C29 C30 F23 -0.2(8) . . . . ?
F23 C30 C31 C32 -178.4(4) . . . . ?
F23 C30 C31 F24 1.1(7) . . . . ?
F24 C31 C32 C27 177.4(4) . . . . ?
F24 C31 C32 F25 -0.9(7) . . . . ?
F26 C34 C35 C36 -176.9(4) . . . . ?
F26 C34 C35 F27 1.9(7) . . . . ?
F27 C35 C36 C37 -178.1(4) . . . . ?
F27 C35 C36 F28 1.3(7) . . . . ?
F28 C36 C37 C38 -179.1(4) . . . . ?
F28 C36 C37 F29 -0.5(7) . . . . ?
F29 C37 C38 C33 179.4(4) . . . . ?
F29 C37 C38 F30 -2.7(7) . . . . ?
F31 C41 C42 C43 178.4(5) . . . . ?
F31 C41 C42 F32 0.4(7) . . . . ?
F32 C42 C43 C44 178.2(5) . . . . ?
F32 C42 C43 F33 -3.5(8) . . . . ?
F33 C43 C44 C45 -176.7(5) . . . . ?
F33 C43 C44 F34 2.0(8) . . . . ?
F34 C44 C45 C40 179.4(5) . . . . ?
F34 C44 C45 F35 0.9(7) . . . . ?
F36 C47 C48 C49 177.2(5) . . . . ?
F36 C47 C48 F37 -2.3(7) . . . . ?
F37 C48 C49 C50 -177.9(5) . . . . ?
F37 C48 C49 F38 -0.1(8) . . . . ?
F38 C49 C50 C51 -179.0(5) . . . . ?
F38 C49 C50 F39 0.7(8) . . . . ?
F39 C50 C51 C46 176.8(4) . . . . ?
F39 C50 C51 F40 -5.3(7) . . . . ?
F41 C53 C54 C55 179.4(4) . . . . ?
F41 C53 C54 F42 -0.7(7) . . . . ?
F42 C54 C55 C56 -177.7(4) . . . . ?
F42 C54 C55 F43 1.2(7) . . . . ?
F43 C55 C56 C57 -179.7(4) . . . . ?
F43 C55 C56 F44 0.3(7) . . . . ?
F44 C56 C57 C52 176.9(4) . . . . ?
F44 C56 C57 F45 -3.8(6) . . . . ?
O1 C1 C2 C3 -9.3(6) . . . . ?
O1 C1 C2 C7 171.7(4) . . . . ?
O1 C1 C8 C9 -61.2(5) . . . . ?
O1 C1 C8 C13 112.9(5) . . . . ?
O1 C1 C14 C15 -48.3(5) . . . . ?
O1 C1 C14 C19 131.6(4) . . . . ?
O2 C20 C21 C22 2.5(7) . . . . ?
O2 C20 C21 C26 178.1(4) . . . . ?
O2 C20 C27 C28 105.9(5) . . . . ?
O2 C20 C27 C32 -67.0(5) . . . . ?
O2 C20 C33 C34 -53.8(5) . . . . ?
O2 C20 C33 C38 130.3(5) . . . . ?
O3 C39 C40 C41 -6.2(6) . . . . ?
O3 C39 C40 C45 -177.7(4) . . . . ?
O3 C39 C46 C47 60.1(5) . . . . ?
O3 C39 C46 C51 -117.8(5) . . . . ?
O3 C39 C52 C53 -132.1(5) . . . . ?
O3 C39 C52 C57 51.6(5) . . . . ?
Si1 N1 Si2 C61 86.4(3) . . . . ?
Si1 N1 Si2 C62 -35.0(3) . . . . ?
Si1 N1 Si2 C63 -152.7(3) . . . . ?
Si2 N1 Si1 C58 -166.6(2) . . . . ?
Si2 N1 Si1 C59 -50.7(3) . . . . ?
Si2 N1 Si1 C60 72.9(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.773 0.000 847.8 50.4 '2 hexane'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2291008'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5916(6)
_cell_length_b                   15.0450(5)
_cell_length_c                   18.6919(8)
_cell_angle_alpha                73.966(3)
_cell_angle_beta                 79.560(3)
_cell_angle_gamma                64.614(2)
_cell_volume                     3310.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.715
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6906
_reflns_number_total             12557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      0.958
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2291007'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H10 Er1 F45 O4 Si1'
_chemical_formula_sum            'C60 H10 Er F45 O4 Si'
_chemical_formula_weight         1845.03
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
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'

_cell_length_a                   17.2887(3)
_cell_length_b                   17.2887(3)
_cell_length_c                   35.2684(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9129.4(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.797
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4092
_reflns_number_total             4433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.079
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2291006'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_vrf_PLAT220_5                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: The N-containing ligand is severely disorderd.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H13 Er F45 N O3'
_chemical_formula_sum            'C66 H13 Er F45 N O3'
_chemical_formula_weight         1890.03
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0250(4)
_cell_length_b                   15.1826(4)
_cell_length_c                   15.5060(4)
_cell_angle_alpha                84.4720(10)
_cell_angle_beta                 83.219(2)
_cell_angle_gamma                83.909(2)
_cell_volume                     3480.03(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.725
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12837
_reflns_number_total             15149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.020
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eroph1
_database_code_depnum_ccdc_archive 'CCDC 2294568'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H107 Er O4, 1.5(C7 H8)'
_chemical_formula_sum            'C122.50 H119 Er O4'
_chemical_formula_weight         1822.43

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.02470(10)
_cell_length_b                   14.11930(10)
_cell_length_c                   27.7895(2)
_cell_angle_alpha                84.4770(10)
_cell_angle_beta                 83.5680(10)
_cell_angle_gamma                72.6830(10)
_cell_volume                     4837.46(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    101345
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      30.23

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   'CAP 42.76a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170147
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28285
_reflns_number_gt                26368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CAP 42.76a'
_computing_cell_refinement       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+4.4101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28285
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     1109
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.47665(2) 0.49173(2) 0.72883(2) 0.01464(2) Uani 1 1 d . . . . .
O1 O 0.34624(10) 0.60954(9) 0.75166(5) 0.0182(2) Uani 1 1 d . . . . .
O2 O 0.47558(10) 0.43766(10) 0.66138(4) 0.0178(2) Uani 1 1 d . . . . .
O3 O 0.60387(10) 0.43628(9) 0.77283(4) 0.0169(2) Uani 1 1 d . . . . .
O4 O 0.56392(10) 0.60151(10) 0.69484(5) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.25847(14) 0.64793(13) 0.78159(6) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.23662(14) 0.59353(13) 0.82493(7) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.14890(15) 0.63733(14) 0.85708(7) 0.0212(3) Uani 1 1 d . . . . .
H3A H 0.136057 0.601320 0.886683 0.025 Uiso 1 1 calc R U . . .
C4 C 0.07923(15) 0.73210(15) 0.84743(7) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.10047(15) 0.78233(14) 0.80347(7) 0.0207(3) Uani 1 1 d . . . . .
H5A H 0.052919 0.846084 0.795579 0.025 Uiso 1 1 calc R U . . .
C6 C 0.18835(14) 0.74292(13) 0.77073(6) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.31542(14) 0.49118(13) 0.83542(6) 0.0183(3) Uani 1 1 d . . . . .
H7A H 0.387826 0.502006 0.835624 0.022 Uiso 1 1 calc R U . . .
C8 C 0.32770(15) 0.41803(13) 0.79610(7) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.41736(15) 0.33349(14) 0.79482(7) 0.0204(3) Uani 1 1 d . . . . .
H9A H 0.470725 0.324835 0.816831 0.024 Uiso 1 1 calc R U . . .
C10 C 0.42964(16) 0.26177(14) 0.76178(7) 0.0239(4) Uani 1 1 d . . . . .
H10A H 0.491184 0.204995 0.761338 0.029 Uiso 1 1 calc R U . . .
C11 C 0.35196(17) 0.27319(15) 0.72944(7) 0.0251(4) Uani 1 1 d . . . . .
H11A H 0.359364 0.223831 0.707307 0.030 Uiso 1 1 calc R U . . .
C12 C 0.26343(17) 0.35755(15) 0.72988(7) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.210835 0.366310 0.707474 0.031 Uiso 1 1 calc R U . . .
C13 C 0.25094(15) 0.42936(15) 0.76277(7) 0.0228(4) Uani 1 1 d . . . . .
H13A H 0.189876 0.486561 0.762643 0.027 Uiso 1 1 calc R U . . .
C14 C 0.29409(16) 0.43889(14) 0.88441(7) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.37292(18) 0.41162(15) 0.91710(7) 0.0262(4) Uani 1 1 d . . . . .
H15A H 0.438651 0.428165 0.909274 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3562(2) 0.36008(17) 0.96134(8) 0.0340(5) Uani 1 1 d . . . . .
H16A H 0.411057 0.340621 0.983171 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2605(2) 0.33744(17) 0.97340(8) 0.0361(5) Uani 1 1 d . . . . .
H17A H 0.248584 0.304032 1.003908 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1812(2) 0.36337(17) 0.94100(9) 0.0358(5) Uani 1 1 d . . . . .
H18A H 0.115288 0.347380 0.949215 0.043 Uiso 1 1 calc R U . . .
C19 C 0.19874(18) 0.41277(16) 0.89654(8) 0.0297(4) Uani 1 1 d . . . . .
H19A H 0.145131 0.428968 0.874133 0.036 Uiso 1 1 calc R U . . .
C20 C -0.01376(16) 0.78366(17) 0.88372(7) 0.0285(4) Uani 1 1 d . . . . .
C21 C -0.0322(2) 0.7158(2) 0.92735(10) 0.0487(7) Uani 1 1 d . . . . .
H21A H -0.052502 0.660204 0.916660 0.073 Uiso 1 1 calc R U . . .
H21B H -0.090366 0.753225 0.949786 0.073 Uiso 1 1 calc R U . . .
H21C H 0.034200 0.690128 0.943844 0.073 Uiso 1 1 calc R U . . .
C22 C 0.0153(2) 0.8720(2) 0.90253(9) 0.0418(6) Uani 1 1 d . . . . .
H22A H 0.083174 0.846872 0.917931 0.063 Uiso 1 1 calc R U . . .
H22B H -0.042485 0.905304 0.926272 0.063 Uiso 1 1 calc R U . . .
H22C H 0.023346 0.919333 0.875228 0.063 Uiso 1 1 calc R U . . .
C23 C -0.11820(17) 0.8264(2) 0.85881(9) 0.0390(6) Uani 1 1 d . . . . .
H23A H -0.137547 0.772469 0.845868 0.059 Uiso 1 1 calc R U . . .
H23B H -0.107708 0.874396 0.832204 0.059 Uiso 1 1 calc R U . . .
H23C H -0.176310 0.859803 0.882391 0.059 Uiso 1 1 calc R U . . .
C24 C 0.21321(14) 0.80342(13) 0.72507(6) 0.0175(3) Uani 1 1 d . . . . .
H24A H 0.254364 0.754804 0.700864 0.021 Uiso 1 1 calc R U . . .
C25 C 0.11006(14) 0.86532(13) 0.70280(6) 0.0179(3) Uani 1 1 d . . . . .
C26 C 0.05340(15) 0.81844(14) 0.67839(7) 0.0215(3) Uani 1 1 d . . . . .
H26A H 0.080462 0.748815 0.675130 0.026 Uiso 1 1 calc R U . . .
C27 C -0.04216(16) 0.87171(17) 0.65867(7) 0.0275(4) Uani 1 1 d . . . . .
H27A H -0.079848 0.838571 0.642048 0.033 Uiso 1 1 calc R U . . .
C28 C -0.08244(16) 0.97348(17) 0.66333(8) 0.0302(4) Uani 1 1 d . . . . .
H28A H -0.147687 1.010280 0.649894 0.036 Uiso 1 1 calc R U . . .
C29 C -0.02688(17) 1.02091(16) 0.68766(8) 0.0307(4) Uani 1 1 d . . . . .
H29A H -0.054287 1.090484 0.691024 0.037 Uiso 1 1 calc R U . . .
C30 C 0.06880(16) 0.96732(15) 0.70721(7) 0.0249(4) Uani 1 1 d . . . . .
H30A H 0.106406 1.000672 0.723757 0.030 Uiso 1 1 calc R U . . .
C31 C 0.28536(14) 0.86683(13) 0.73309(7) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.32294(16) 0.92039(15) 0.69357(7) 0.0234(4) Uani 1 1 d . . . . .
H32A H 0.303535 0.916176 0.662066 0.028 Uiso 1 1 calc R U . . .
C33 C 0.38780(17) 0.97934(16) 0.69955(8) 0.0284(4) Uani 1 1 d . . . . .
H33A H 0.411846 1.015766 0.672333 0.034 Uiso 1 1 calc R U . . .
C34 C 0.41784(18) 0.98539(17) 0.74526(9) 0.0326(5) Uani 1 1 d . . . . .
H34A H 0.462695 1.025598 0.749439 0.039 Uiso 1 1 calc R U . . .
C35 C 0.38201(19) 0.93247(18) 0.78466(8) 0.0330(5) Uani 1 1 d . . . . .
H35A H 0.403151 0.935596 0.815962 0.040 Uiso 1 1 calc R U . . .
C36 C 0.31509(17) 0.87462(16) 0.77867(7) 0.0256(4) Uani 1 1 d . . . . .
H36A H 0.289394 0.839982 0.806148 0.031 Uiso 1 1 calc R U . . .
C37 C 0.43682(14) 0.39132(13) 0.63119(6) 0.0170(3) Uani 1 1 d . . . . .
C38 C 0.49261(14) 0.29339(13) 0.61975(6) 0.0172(3) Uani 1 1 d . . . . .
C39 C 0.44186(15) 0.24094(14) 0.59477(6) 0.0196(3) Uani 1 1 d . . . . .
H39A H 0.478753 0.173863 0.588306 0.024 Uiso 1 1 calc R U . . .
C40 C 0.33935(15) 0.28346(15) 0.57906(7) 0.0213(3) Uani 1 1 d . . . . .
C41 C 0.29141(15) 0.38439(15) 0.58585(7) 0.0218(4) Uani 1 1 d . . . . .
H41A H 0.224340 0.416593 0.572866 0.026 Uiso 1 1 calc R U . . .
C42 C 0.33785(14) 0.43982(14) 0.61087(6) 0.0190(3) Uani 1 1 d . . . . .
C43 C 0.60371(14) 0.24437(13) 0.63789(6) 0.0176(3) Uani 1 1 d . . . . .
H43A H 0.594004 0.243823 0.674116 0.021 Uiso 1 1 calc R U . . .
C44 C 0.68756(14) 0.29947(14) 0.62101(7) 0.0194(3) Uani 1 1 d . . . . .
C45 C 0.77778(15) 0.28089(15) 0.64723(7) 0.0242(4) Uani 1 1 d . . . . .
H45A H 0.783407 0.237807 0.675881 0.029 Uiso 1 1 calc R U . . .
C46 C 0.85943(17) 0.32469(17) 0.63191(8) 0.0304(4) Uani 1 1 d . . . . .
H46A H 0.920744 0.310761 0.649879 0.036 Uiso 1 1 calc R U . . .
C47 C 0.85158(18) 0.38858(18) 0.59052(8) 0.0324(5) Uani 1 1 d . . . . .
H47A H 0.907335 0.418478 0.579970 0.039 Uiso 1 1 calc R U . . .
C48 C 0.76175(18) 0.40851(17) 0.56464(8) 0.0299(4) Uani 1 1 d . . . . .
H48A H 0.755350 0.453146 0.536537 0.036 Uiso 1 1 calc R U . . .
C49 C 0.68082(16) 0.36350(15) 0.57958(7) 0.0244(4) Uani 1 1 d . . . . .
H49A H 0.620245 0.376776 0.561202 0.029 Uiso 1 1 calc R U . . .
C50 C 0.64646(14) 0.13626(14) 0.62508(6) 0.0189(3) Uani 1 1 d . . . . .
C51 C 0.62376(15) 0.06199(15) 0.65724(7) 0.0225(4) Uani 1 1 d . . . . .
H51A H 0.587191 0.078561 0.688202 0.027 Uiso 1 1 calc R U . . .
C52 C 0.65373(17) -0.03621(16) 0.64482(8) 0.0277(4) Uani 1 1 d . . . . .
H52A H 0.636903 -0.085918 0.667133 0.033 Uiso 1 1 calc R U . . .
C53 C 0.70804(17) -0.06178(16) 0.60001(8) 0.0290(4) Uani 1 1 d . . . . .
H53A H 0.728410 -0.128784 0.591404 0.035 Uiso 1 1 calc R U . . .
C54 C 0.73246(17) 0.01172(16) 0.56772(8) 0.0275(4) Uani 1 1 d . . . . .
H54A H 0.770365 -0.005208 0.537043 0.033 Uiso 1 1 calc R U . . .
C55 C 0.70158(16) 0.10964(15) 0.58023(7) 0.0233(4) Uani 1 1 d . . . . .
H55A H 0.718309 0.159303 0.557851 0.028 Uiso 1 1 calc R U . . .
C56 C 0.27648(17) 0.22376(17) 0.55764(8) 0.0295(4) Uani 1 1 d . . . . .
C57 C 0.3417(2) 0.11542(17) 0.55183(9) 0.0368(5) Uani 1 1 d . . . . .
H57A H 0.406678 0.112698 0.529822 0.055 Uiso 1 1 calc R U . . .
H57B H 0.297731 0.080640 0.538373 0.055 Uiso 1 1 calc R U . . .
H57C H 0.362664 0.083391 0.583568 0.055 Uiso 1 1 calc R U . . .
C58 C 0.1749(2) 0.2258(3) 0.59247(13) 0.0585(9) Uani 1 1 d . . . . .
H58A H 0.130176 0.294757 0.595373 0.088 Uiso 1 1 calc R U . . .
H58B H 0.196599 0.196270 0.624493 0.088 Uiso 1 1 calc R U . . .
H58C H 0.133450 0.187718 0.579659 0.088 Uiso 1 1 calc R U . . .
C59 C 0.2426(2) 0.2699(2) 0.50766(10) 0.0445(6) Uani 1 1 d . . . . .
H59A H 0.307019 0.268534 0.485533 0.067 Uiso 1 1 calc R U . . .
H59B H 0.197866 0.338824 0.510556 0.067 Uiso 1 1 calc R U . . .
H59C H 0.201065 0.231788 0.494866 0.067 Uiso 1 1 calc R U . . .
C60 C 0.28374(14) 0.55004(14) 0.61774(6) 0.0192(3) Uani 1 1 d . . . . .
H60A H 0.285109 0.560402 0.652733 0.023 Uiso 1 1 calc R U . . .
C61 C 0.34242(15) 0.61856(14) 0.58788(7) 0.0208(3) Uani 1 1 d . . . . .
C62 C 0.30371(17) 0.72105(16) 0.59320(7) 0.0269(4) Uani 1 1 d . . . . .
H62A H 0.245371 0.745757 0.616758 0.032 Uiso 1 1 calc R U . . .
C63 C 0.34874(19) 0.78716(17) 0.56481(8) 0.0314(4) Uani 1 1 d . . . . .
H63A H 0.321273 0.856447 0.568967 0.038 Uiso 1 1 calc R U . . .
C64 C 0.43408(19) 0.75204(17) 0.53025(8) 0.0310(4) Uani 1 1 d . . . . .
H64A H 0.464887 0.797191 0.510577 0.037 Uiso 1 1 calc R U . . .
C65 C 0.47406(17) 0.65096(17) 0.52461(8) 0.0294(4) Uani 1 1 d . . . . .
H65A H 0.532895 0.626600 0.501222 0.035 Uiso 1 1 calc R U . . .
C66 C 0.42804(16) 0.58466(15) 0.55326(7) 0.0245(4) Uani 1 1 d . . . . .
H66A H 0.455698 0.515434 0.548982 0.029 Uiso 1 1 calc R U . . .
C67 C 0.16559(15) 0.58032(14) 0.60709(7) 0.0217(3) Uani 1 1 d . . . . .
C68 C 0.08720(16) 0.56423(16) 0.64219(7) 0.0257(4) Uani 1 1 d . . . . .
H68A H 0.106541 0.537897 0.673761 0.031 Uiso 1 1 calc R U . . .
C69 C -0.01962(18) 0.5863(2) 0.63161(9) 0.0370(5) Uani 1 1 d . . . . .
H69A H -0.072991 0.575559 0.655988 0.044 Uiso 1 1 calc R U . . .
C70 C -0.04806(19) 0.6238(2) 0.58562(10) 0.0466(7) Uani 1 1 d . . . . .
H70A H -0.120892 0.638284 0.578317 0.056 Uiso 1 1 calc R U . . .
C71 C 0.0289(2) 0.6402(2) 0.55043(10) 0.0446(6) Uani 1 1 d . . . . .
H71A H 0.009256 0.666049 0.518827 0.054 Uiso 1 1 calc R U . . .
C72 C 0.13524(17) 0.61906(19) 0.56115(8) 0.0324(5) Uani 1 1 d . . . . .
H72A H 0.187995 0.631173 0.536810 0.039 Uiso 1 1 calc R U . . .
C73 C 0.63996(14) 0.41758(12) 0.81716(6) 0.0156(3) Uani 1 1 d . . . . .
C74 C 0.69379(15) 0.32071(13) 0.83398(6) 0.0185(3) Uani 1 1 d . . . . .
C75 C 0.72769(17) 0.30306(14) 0.88096(7) 0.0236(4) Uani 1 1 d . . . . .
H75A H 0.764887 0.237086 0.891757 0.028 Uiso 1 1 calc R U . . .
C76 C 0.70893(18) 0.37844(14) 0.91231(7) 0.0240(4) Uani 1 1 d . . . . .
C77 C 0.65974(16) 0.47516(14) 0.89386(7) 0.0215(4) Uani 1 1 d . . . . .
H77A H 0.647152 0.528356 0.914321 0.026 Uiso 1 1 calc R U . . .
C78 C 0.62853(14) 0.49678(13) 0.84694(6) 0.0172(3) Uani 1 1 d . . . . .
C79 C 0.73141(15) 0.23897(13) 0.79850(6) 0.0187(3) Uani 1 1 d . . . . .
H79A H 0.702784 0.269557 0.766920 0.022 Uiso 1 1 calc R U . . .
C80 C 0.85442(16) 0.21423(14) 0.79012(7) 0.0223(4) Uani 1 1 d . . . . .
C81 C 0.92412(17) 0.13091(16) 0.81213(8) 0.0272(4) Uani 1 1 d . . . . .
H81A H 0.895834 0.083746 0.831537 0.033 Uiso 1 1 calc R U . . .
C82 C 1.03554(19) 0.11622(19) 0.80585(9) 0.0365(5) Uani 1 1 d . . . . .
H82A H 1.082618 0.059633 0.821403 0.044 Uiso 1 1 calc R U . . .
C83 C 1.0777(2) 0.1837(2) 0.77706(10) 0.0431(6) Uani 1 1 d . . . . .
H83A H 1.153560 0.173214 0.772571 0.052 Uiso 1 1 calc R U . . .
C84 C 1.0089(2) 0.2664(2) 0.75489(10) 0.0437(6) Uani 1 1 d . . . . .
H84A H 1.037569 0.313010 0.735179 0.052 Uiso 1 1 calc R U . . .
C85 C 0.89822(19) 0.28171(18) 0.76132(8) 0.0325(5) Uani 1 1 d . . . . .
H85A H 0.851574 0.338825 0.745928 0.039 Uiso 1 1 calc R U . . .
C86 C 0.69184(15) 0.14778(13) 0.81065(7) 0.0190(3) Uani 1 1 d . . . . .
C87 C 0.62752(17) 0.13338(15) 0.85252(7) 0.0248(4) Uani 1 1 d . . . . .
H87A H 0.606979 0.181911 0.875950 0.030 Uiso 1 1 calc R U . . .
C88 C 0.59288(18) 0.04807(17) 0.86040(8) 0.0301(4) Uani 1 1 d . . . . .
H88A H 0.548916 0.039033 0.889115 0.036 Uiso 1 1 calc R U . . .
C89 C 0.62226(18) -0.02348(16) 0.82657(8) 0.0309(4) Uani 1 1 d . . . . .
H89A H 0.599362 -0.081804 0.832180 0.037 Uiso 1 1 calc R U . . .
C90 C 0.68497(18) -0.00920(15) 0.78474(8) 0.0298(4) Uani 1 1 d . . . . .
H90A H 0.705056 -0.057849 0.761378 0.036 Uiso 1 1 calc R U . . .
C91 C 0.71919(16) 0.07617(14) 0.77643(7) 0.0233(4) Uani 1 1 d . . . . .
H91A H 0.761483 0.085611 0.747226 0.028 Uiso 1 1 calc R U . . .
C92 C 0.7456(2) 0.36235(16) 0.96355(8) 0.0362(5) Uani 1 1 d . . . . .
C93 C 0.7988(3) 0.25237(19) 0.97731(10) 0.0525(8) Uani 1 1 d . . . . .
H93A H 0.864705 0.227990 0.955817 0.079 Uiso 1 1 calc R U . . .
H93B H 0.748706 0.214105 0.973911 0.079 Uiso 1 1 calc R U . . .
H93C H 0.817110 0.244585 1.011007 0.079 Uiso 1 1 calc R U . . .
C94 C 0.6468(3) 0.3994(2) 0.99999(8) 0.0472(7) Uani 1 1 d . . . . .
H94A H 0.595164 0.362064 0.997737 0.071 Uiso 1 1 calc R U . . .
H94B H 0.612391 0.470302 0.992494 0.071 Uiso 1 1 calc R U . . .
H94C H 0.669832 0.389384 1.032945 0.071 Uiso 1 1 calc R U . . .
C95 C 0.8268(3) 0.4210(2) 0.96648(10) 0.0494(7) Uani 1 1 d . . . . .
H95A H 0.890852 0.395217 0.944128 0.074 Uiso 1 1 calc R U . . .
H95B H 0.848032 0.413714 0.999688 0.074 Uiso 1 1 calc R U . . .
H95C H 0.793358 0.491456 0.957490 0.074 Uiso 1 1 calc R U . . .
C96 C 0.60319(15) 0.60253(13) 0.82441(6) 0.0187(3) Uani 1 1 d . . . . .
H96A H 0.551994 0.608705 0.799236 0.022 Uiso 1 1 calc R U . . .
C97 C 0.70625(17) 0.62140(14) 0.79822(7) 0.0230(4) Uani 1 1 d . . . . .
C98 C 0.80818(19) 0.55602(17) 0.80364(9) 0.0355(5) Uani 1 1 d . . . . .
H98A H 0.815391 0.495691 0.823121 0.043 Uiso 1 1 calc R U . . .
C99 C 0.9005(2) 0.5780(2) 0.78073(12) 0.0497(7) Uani 1 1 d . . . . .
H99A H 0.969833 0.532911 0.785034 0.060 Uiso 1 1 calc R U . . .
C100 C 0.8912(2) 0.6648(2) 0.75195(10) 0.0453(6) Uani 1 1 d . . . . .
H10B H 0.953894 0.680181 0.736852 0.054 Uiso 1 1 calc R U . . .
C101 C 0.7904(2) 0.72890(17) 0.74525(8) 0.0378(5) Uani 1 1 d . . . . .
H10C H 0.783676 0.787648 0.724558 0.045 Uiso 1 1 calc R U . . .
C102 C 0.6985(2) 0.70850(15) 0.76847(7) 0.0294(4) Uani 1 1 d . . . . .
H10D H 0.629550 0.754264 0.764090 0.035 Uiso 1 1 calc R U . . .
C103 C 0.54803(16) 0.68004(13) 0.86069(6) 0.0194(3) Uani 1 1 d . . . . .
C104 C 0.60597(18) 0.72303(15) 0.88661(7) 0.0252(4) Uani 1 1 d . . . . .
H10E H 0.682490 0.704781 0.881411 0.030 Uiso 1 1 calc R U . . .
C105 C 0.5526(2) 0.79278(16) 0.92020(8) 0.0321(5) Uani 1 1 d . . . . .
H10F H 0.592990 0.821326 0.937845 0.038 Uiso 1 1 calc R U . . .
C106 C 0.4410(2) 0.82064(16) 0.92796(8) 0.0352(5) Uani 1 1 d . . . . .
H10G H 0.404792 0.868424 0.950684 0.042 Uiso 1 1 calc R U . . .
C107 C 0.38299(19) 0.77822(17) 0.90231(8) 0.0338(5) Uani 1 1 d . . . . .
H10H H 0.306435 0.797188 0.907319 0.041 Uiso 1 1 calc R U . . .
C108 C 0.43599(17) 0.70801(15) 0.86925(7) 0.0260(4) Uani 1 1 d . . . . .
H10I H 0.395228 0.678649 0.852229 0.031 Uiso 1 1 calc R U . . .
C109 C 0.51575(18) 0.70438(16) 0.67766(9) 0.0318(4) Uani 1 1 d D . . . .
H10J H 0.499222 0.749061 0.704630 0.038 Uiso 0.750(9) 1 calc R U P A 1
H10K H 0.448561 0.711667 0.662304 0.038 Uiso 0.750(9) 1 calc R U P A 1
H10L H 0.521204 0.749929 0.701568 0.038 Uiso 0.250(9) 1 calc R U P A 2
H10M H 0.438476 0.715791 0.673342 0.038 Uiso 0.250(9) 1 calc R U P A 2
C110 C 0.6014(3) 0.7267(3) 0.64110(14) 0.0338(9) Uani 0.750(9) 1 d D . P A 1
H11B H 0.651929 0.751630 0.656802 0.041 Uiso 0.750(9) 1 calc R U P A 1
H11C H 0.568900 0.776246 0.615255 0.041 Uiso 0.750(9) 1 calc R U P A 1
C111 C 0.6582(3) 0.6259(2) 0.62088(12) 0.0368(9) Uani 0.750(9) 1 d D . P A 1
H11D H 0.613946 0.607227 0.598774 0.044 Uiso 0.750(9) 1 calc R U P A 1
H11E H 0.729799 0.623834 0.603920 0.044 Uiso 0.750(9) 1 calc R U P A 1
C210 C 0.5759(7) 0.7237(14) 0.6298(4) 0.049(5) Uani 0.250(9) 1 d D . P A 2
H11F H 0.577504 0.793630 0.624731 0.059 Uiso 0.250(9) 1 calc R U P A 2
H11G H 0.545404 0.706038 0.602039 0.059 Uiso 0.250(9) 1 calc R U P A 2
C211 C 0.6861(7) 0.6530(6) 0.6384(4) 0.032(3) Uani 0.250(9) 1 d D . P A 2
H11H H 0.726658 0.685011 0.656416 0.039 Uiso 0.250(9) 1 calc R U P A 2
H11I H 0.727969 0.633878 0.607025 0.039 Uiso 0.250(9) 1 calc R U P A 2
C112 C 0.66788(17) 0.56101(17) 0.66800(8) 0.0314(4) Uani 1 1 d D . . . .
H11J H 0.679852 0.490388 0.661990 0.038 Uiso 0.750(9) 1 calc R U P A 1
H11K H 0.727630 0.566638 0.685582 0.038 Uiso 0.750(9) 1 calc R U P A 1
H11L H 0.665191 0.509825 0.646590 0.038 Uiso 0.250(9) 1 calc R U P A 2
H11M H 0.725267 0.531689 0.690190 0.038 Uiso 0.250(9) 1 calc R U P A 2
C1S C 0.2776(2) 0.09678(18) 0.92543(9) 0.0391(5) Uani 1 1 d D . . B 2
C2S C 0.3467(2) 0.08912(18) 0.96116(10) 0.0402(5) Uani 1 1 d . . . B 2
H2SA H 0.404758 0.117529 0.954662 0.048 Uiso 1 1 calc R U . B 2
C3S C 0.3324(2) 0.04072(18) 1.00619(9) 0.0429(6) Uani 1 1 d . . . B 2
H3SA H 0.380883 0.035957 1.030030 0.051 Uiso 1 1 calc R U . B 2
C4S C 0.2483(2) -0.00038(19) 1.01650(10) 0.0444(6) Uani 1 1 d . . . B 2
H4SA H 0.238440 -0.033226 1.047388 0.053 Uiso 1 1 calc R U . B 2
C5S C 0.1788(2) 0.0065(2) 0.98174(11) 0.0481(6) Uani 1 1 d . . . B 2
H5SA H 0.120678 -0.021803 0.988609 0.058 Uiso 1 1 calc R U . B 2
C6S C 0.1932(2) 0.0546(2) 0.93657(10) 0.0448(6) Uani 1 1 d . . . B 2
H6SA H 0.144497 0.058836 0.912876 0.054 Uiso 1 1 calc R U . B 2
C7S C 0.2939(3) 0.1487(2) 0.87688(10) 0.0546(8) Uani 1 1 d D . . B 2
H7SA H 0.334380 0.195955 0.879818 0.082 Uiso 1 1 calc R U . B 2
H7SB H 0.223482 0.184500 0.865188 0.082 Uiso 1 1 calc R U . B 2
H7SC H 0.334336 0.099622 0.853833 0.082 Uiso 1 1 calc R U . B 2
C8S C 0.0229(3) 0.9375(2) 0.48537(17) 0.0391(10) Uani 0.5 1 d DG . P C -1
C9S C 0.0595(3) 0.9405(3) 0.53016(16) 0.0507(18) Uani 0.5 1 d G . P C -1
H9SA H 0.102229 0.881376 0.545758 0.061 Uiso 0.5 1 calc R U P C -1
C10S C 0.0335(4) 1.0300(5) 0.55211(12) 0.0649(18) Uani 0.5 1 d G . P C -1
H10N H 0.058460 1.032097 0.582711 0.078 Uiso 0.5 1 calc R U P C -1
C11S C -0.0291(4) 1.1165(3) 0.5293(2) 0.0663(19) Uani 0.5 1 d G . P C -1
H11N H -0.046833 1.177716 0.544280 0.080 Uiso 0.5 1 calc R U P C -1
C12S C -0.0656(3) 1.1135(2) 0.48450(19) 0.0562(15) Uani 0.5 1 d G . P C -1
H12B H -0.108358 1.172615 0.468895 0.067 Uiso 0.5 1 calc R U P C -1
C13S C -0.0396(3) 1.0240(3) 0.46255(13) 0.0399(14) Uani 0.5 1 d G . P C -1
H13B H -0.064590 1.021895 0.431940 0.048 Uiso 0.5 1 calc R U P C -1
C14S C 0.0516(7) 0.8442(6) 0.4601(4) 0.091(3) Uani 0.5 1 d D . P C -1
H14A H 0.118938 0.799039 0.471218 0.136 Uiso 0.5 1 calc R U P C -1
H14B H 0.061262 0.859281 0.425025 0.136 Uiso 0.5 1 calc R U P C -1
H14C H -0.006359 0.812521 0.467376 0.136 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.0818(12) . ?
Er1 O3 2.0860(12) . ?
Er1 O2 2.0939(12) . ?
Er1 O4 2.2611(13) . ?
Er1 C8 2.8908(17) . ?
Er1 C9 2.9787(18) . ?
O1 C1 1.341(2) . ?
O2 C37 1.336(2) . ?
O3 C73 1.342(2) . ?
O4 C112 1.453(2) . ?
O4 C109 1.457(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.413(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.526(2) . ?
C3 C4 1.396(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C20 1.535(3) . ?
C5 C6 1.390(2) . ?
C5 H5A 0.9500 . ?
C6 C24 1.519(2) . ?
C7 C14 1.523(2) . ?
C7 C8 1.538(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.400(3) . ?
C8 C13 1.402(3) . ?
C9 C10 1.394(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.397(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.515(3) . ?
C20 C23 1.528(3) . ?
C20 C22 1.556(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.523(3) . ?
C24 C25 1.528(2) . ?
C24 H24A 1.0000 . ?
C25 C26 1.390(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.390(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.389(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.382(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.406(2) . ?
C37 C42 1.419(2) . ?
C38 C39 1.400(2) . ?
C38 C43 1.526(2) . ?
C39 C40 1.392(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(3) . ?
C40 C56 1.534(3) . ?
C41 C42 1.394(3) . ?
C41 H41A 0.9500 . ?
C42 C60 1.526(3) . ?
C43 C50 1.523(3) . ?
C43 C44 1.529(2) . ?
C43 H43A 1.0000 . ?
C44 C49 1.388(3) . ?
C44 C45 1.397(3) . ?
C45 C46 1.391(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.385(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.392(3) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.390(3) . ?
C50 C55 1.393(3) . ?
C51 C52 1.391(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.385(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.391(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C57 1.527(3) . ?
C56 C59 1.530(3) . ?
C56 C58 1.544(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C67 1.525(2) . ?
C60 C61 1.534(3) . ?
C60 H60A 1.0000 . ?
C61 C66 1.389(3) . ?
C61 C62 1.400(3) . ?
C62 C63 1.385(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.388(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.384(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.398(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.385(3) . ?
C67 C72 1.391(3) . ?
C68 C69 1.391(3) . ?
C68 H68A 0.9500 . ?
C69 C70 1.382(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.374(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.388(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.400(2) . ?
C73 C78 1.417(2) . ?
C74 C75 1.401(2) . ?
C74 C79 1.523(2) . ?
C75 C76 1.388(3) . ?
C75 H75A 0.9500 . ?
C76 C77 1.399(3) . ?
C76 C92 1.527(3) . ?
C77 C78 1.388(2) . ?
C77 H77A 0.9500 . ?
C78 C96 1.518(2) . ?
C79 C86 1.520(2) . ?
C79 C80 1.530(3) . ?
C79 H79A 1.0000 . ?
C80 C81 1.390(3) . ?
C80 C85 1.396(3) . ?
C81 C82 1.397(3) . ?
C81 H81A 0.9500 . ?
C82 C83 1.384(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.381(4) . ?
C83 H83A 0.9500 . ?
C84 C85 1.386(3) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
C86 C87 1.391(3) . ?
C86 C91 1.396(3) . ?
C87 C88 1.398(3) . ?
C87 H87A 0.9500 . ?
C88 C89 1.387(3) . ?
C88 H88A 0.9500 . ?
C89 C90 1.378(3) . ?
C89 H89A 0.9500 . ?
C90 C91 1.396(3) . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 C93 1.530(3) . ?
C92 C95 1.538(4) . ?
C92 C94 1.538(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C103 1.521(2) . ?
C96 C97 1.536(3) . ?
C96 H96A 1.0000 . ?
C97 C98 1.388(3) . ?
C97 C102 1.398(3) . ?
C98 C99 1.400(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.379(4) . ?
C99 H99A 0.9500 . ?
C100 C101 1.375(4) . ?
C100 H10B 0.9500 . ?
C101 C102 1.389(3) . ?
C101 H10C 0.9500 . ?
C102 H10D 0.9500 . ?
C103 C104 1.391(3) . ?
C103 C108 1.393(3) . ?
C104 C105 1.396(3) . ?
C104 H10E 0.9500 . ?
C105 C106 1.384(4) . ?
C105 H10F 0.9500 . ?
C106 C107 1.383(4) . ?
C106 H10G 0.9500 . ?
C107 C108 1.389(3) . ?
C107 H10H 0.9500 . ?
C108 H10I 0.9500 . ?
C109 C110 1.506(4) . ?
C109 C210 1.511(5) . ?
C109 H10J 0.9900 . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C110 C111 1.524(4) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C111 C112 1.519(3) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C210 C211 1.513(6) . ?
C210 H11F 0.9900 . ?
C210 H11G 0.9900 . ?
C211 C112 1.535(5) . ?
C211 H11H 0.9900 . ?
C211 H11I 0.9900 . ?
C112 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C112 H11L 0.9900 . ?
C112 H11M 0.9900 . ?
C1S C2S 1.388(4) . ?
C1S C6S 1.392(4) . ?
C1S C7S 1.497(4) . ?
C2S C3S 1.388(4) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.376(4) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.374(4) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.390(4) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.481(5) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10N 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11N 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S H13B 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?

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 O3 118.80(5) . . ?
O1 Er1 O2 118.01(5) . . ?
O3 Er1 O2 123.16(5) . . ?
O1 Er1 O4 89.62(5) . . ?
O3 Er1 O4 86.98(5) . . ?
O2 Er1 O4 91.71(5) . . ?
O1 Er1 C8 70.00(5) . . ?
O3 Er1 C8 93.39(5) . . ?
O2 Er1 C8 107.12(5) . . ?
O4 Er1 C8 156.94(5) . . ?
O1 Er1 C9 96.86(5) . . ?
O3 Er1 C9 74.85(5) . . ?
O2 Er1 C9 100.24(5) . . ?
O4 Er1 C9 161.66(5) . . ?
C8 Er1 C9 27.54(5) . . ?
C1 O1 Er1 151.71(11) . . ?
C37 O2 Er1 152.63(11) . . ?
C73 O3 Er1 149.87(11) . . ?
C112 O4 C109 110.16(15) . . ?
C112 O4 Er1 116.98(12) . . ?
C109 O4 Er1 127.24(12) . . ?
O1 C1 C6 120.65(15) . . ?
O1 C1 C2 119.99(15) . . ?
C6 C1 C2 119.35(16) . . ?
C3 C2 C1 119.11(16) . . ?
C3 C2 C7 123.26(16) . . ?
C1 C2 C7 117.53(15) . . ?
C2 C3 C4 122.49(17) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C5 C4 C3 117.01(17) . . ?
C5 C4 C20 119.86(17) . . ?
C3 C4 C20 123.05(17) . . ?
C6 C5 C4 122.70(17) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 119.26(16) . . ?
C5 C6 C24 120.90(16) . . ?
C1 C6 C24 119.74(15) . . ?
C14 C7 C2 115.76(15) . . ?
C14 C7 C8 107.86(14) . . ?
C2 C7 C8 114.04(15) . . ?
C14 C7 H7A 106.2 . . ?
C2 C7 H7A 106.2 . . ?
C8 C7 H7A 106.2 . . ?
C9 C8 C13 118.16(17) . . ?
C9 C8 C7 118.52(16) . . ?
C13 C8 C7 123.25(16) . . ?
C9 C8 Er1 79.73(10) . . ?
C13 C8 Er1 95.27(11) . . ?
C7 C8 Er1 96.93(10) . . ?
C10 C9 C8 121.08(18) . . ?
C10 C9 Er1 99.88(12) . . ?
C8 C9 Er1 72.73(10) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
Er1 C9 H9A 97.3 . . ?
C11 C10 C9 120.14(18) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 119.28(18) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 120.74(19) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 120.58(18) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
C15 C14 C19 118.62(18) . . ?
C15 C14 C7 119.88(17) . . ?
C19 C14 C7 121.41(18) . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C14 120.8(2) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
C21 C20 C23 109.6(2) . . ?
C21 C20 C4 113.05(18) . . ?
C23 C20 C4 110.64(17) . . ?
C21 C20 C22 107.6(2) . . ?
C23 C20 C22 107.7(2) . . ?
C4 C20 C22 108.02(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C31 112.75(14) . . ?
C6 C24 C25 111.48(14) . . ?
C31 C24 C25 111.81(14) . . ?
C6 C24 H24A 106.8 . . ?
C31 C24 H24A 106.8 . . ?
C25 C24 H24A 106.8 . . ?
C26 C25 C30 118.45(17) . . ?
C26 C25 C24 119.35(16) . . ?
C30 C25 C24 122.18(17) . . ?
C27 C26 C25 121.11(18) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C28 C27 C26 119.86(19) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C29 C28 C27 119.55(19) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C25 120.68(19) . . ?
C29 C30 H30A 119.7 . . ?
C25 C30 H30A 119.7 . . ?
C36 C31 C32 118.02(18) . . ?
C36 C31 C24 122.39(16) . . ?
C32 C31 C24 119.60(16) . . ?
C33 C32 C31 121.18(18) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 120.08(19) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C31 C36 C35 120.92(19) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
O2 C37 C38 120.48(15) . . ?
O2 C37 C42 120.37(16) . . ?
C38 C37 C42 119.14(16) . . ?
C39 C38 C37 119.14(16) . . ?
C39 C38 C43 121.51(16) . . ?
C37 C38 C43 119.21(15) . . ?
C40 C39 C38 122.41(17) . . ?
C40 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
C39 C40 C41 116.99(17) . . ?
C39 C40 C56 123.11(18) . . ?
C41 C40 C56 119.82(17) . . ?
C42 C41 C40 122.75(17) . . ?
C42 C41 H41A 118.6 . . ?
C40 C41 H41A 118.6 . . ?
C41 C42 C37 118.68(17) . . ?
C41 C42 C60 121.68(16) . . ?
C37 C42 C60 119.63(16) . . ?
C50 C43 C38 111.02(14) . . ?
C50 C43 C44 110.35(14) . . ?
C38 C43 C44 114.57(15) . . ?
C50 C43 H43A 106.8 . . ?
C38 C43 H43A 106.8 . . ?
C44 C43 H43A 106.8 . . ?
C49 C44 C45 118.41(18) . . ?
C49 C44 C43 123.07(16) . . ?
C45 C44 C43 118.45(17) . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C48 C47 C46 119.45(19) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C44 C49 C48 120.80(19) . . ?
C44 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C51 C50 C55 118.27(18) . . ?
C51 C50 C43 119.75(16) . . ?
C55 C50 C43 121.82(17) . . ?
C50 C51 C52 121.04(18) . . ?
C50 C51 H51A 119.5 . . ?
C52 C51 H51A 119.5 . . ?
C53 C52 C51 120.20(19) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 119.30(19) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C55 C54 C53 120.17(19) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C54 C55 C50 121.02(19) . . ?
C54 C55 H55A 119.5 . . ?
C50 C55 H55A 119.5 . . ?
C57 C56 C59 107.72(19) . . ?
C57 C56 C40 112.82(17) . . ?
C59 C56 C40 110.57(19) . . ?
C57 C56 C58 108.4(2) . . ?
C59 C56 C58 109.4(2) . . ?
C40 C56 C58 107.88(18) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C67 C60 C42 111.29(15) . . ?
C67 C60 C61 110.18(15) . . ?
C42 C60 C61 113.54(15) . . ?
C67 C60 H60A 107.2 . . ?
C42 C60 H60A 107.2 . . ?
C61 C60 H60A 107.2 . . ?
C66 C61 C62 117.99(19) . . ?
C66 C61 C60 123.07(17) . . ?
C62 C61 C60 118.79(17) . . ?
C63 C62 C61 121.35(19) . . ?
C63 C62 H62A 119.3 . . ?
C61 C62 H62A 119.3 . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 119.7(2) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 120.1(2) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C61 C66 C65 120.93(19) . . ?
C61 C66 H66A 119.5 . . ?
C65 C66 H66A 119.5 . . ?
C68 C67 C72 118.64(18) . . ?
C68 C67 C60 120.50(17) . . ?
C72 C67 C60 120.75(17) . . ?
C67 C68 C69 120.6(2) . . ?
C67 C68 H68A 119.7 . . ?
C69 C68 H68A 119.7 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C71 C70 C69 120.1(2) . . ?
C71 C70 H70A 119.9 . . ?
C69 C70 H70A 119.9 . . ?
C70 C71 C72 119.9(2) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C71 C72 C67 120.8(2) . . ?
C71 C72 H72A 119.6 . . ?
C67 C72 H72A 119.6 . . ?
O3 C73 C74 120.99(15) . . ?
O3 C73 C78 120.21(15) . . ?
C74 C73 C78 118.74(15) . . ?
C73 C74 C75 119.70(16) . . ?
C73 C74 C79 119.40(15) . . ?
C75 C74 C79 120.10(16) . . ?
C76 C75 C74 122.41(17) . . ?
C76 C75 H75A 118.8 . . ?
C74 C75 H75A 118.8 . . ?
C75 C76 C77 116.76(17) . . ?
C75 C76 C92 123.95(17) . . ?
C77 C76 C92 119.14(17) . . ?
C78 C77 C76 122.85(17) . . ?
C78 C77 H77A 118.6 . . ?
C76 C77 H77A 118.6 . . ?
C77 C78 C73 119.14(16) . . ?
C77 C78 C96 120.42(16) . . ?
C73 C78 C96 119.40(15) . . ?
C86 C79 C74 116.98(15) . . ?
C86 C79 C80 113.39(15) . . ?
C74 C79 C80 107.11(14) . . ?
C86 C79 H79A 106.2 . . ?
C74 C79 H79A 106.2 . . ?
C80 C79 H79A 106.2 . . ?
C81 C80 C85 118.7(2) . . ?
C81 C80 C79 123.03(18) . . ?
C85 C80 C79 118.20(18) . . ?
C80 C81 C82 120.3(2) . . ?
C80 C81 H81A 119.8 . . ?
C82 C81 H81A 119.8 . . ?
C83 C82 C81 120.3(2) . . ?
C83 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C84 C83 C82 119.7(2) . . ?
C84 C83 H83A 120.2 . . ?
C82 C83 H83A 120.2 . . ?
C83 C84 C85 120.2(2) . . ?
C83 C84 H84A 119.9 . . ?
C85 C84 H84A 119.9 . . ?
C84 C85 C80 120.8(2) . . ?
C84 C85 H85A 119.6 . . ?
C80 C85 H85A 119.6 . . ?
C87 C86 C91 118.55(17) . . ?
C87 C86 C79 124.22(17) . . ?
C91 C86 C79 117.18(17) . . ?
C86 C87 C88 120.50(19) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C89 C88 C87 120.4(2) . . ?
C89 C88 H88A 119.8 . . ?
C87 C88 H88A 119.8 . . ?
C90 C89 C88 119.40(19) . . ?
C90 C89 H89A 120.3 . . ?
C88 C89 H89A 120.3 . . ?
C89 C90 C91 120.5(2) . . ?
C89 C90 H90A 119.7 . . ?
C91 C90 H90A 119.7 . . ?
C90 C91 C86 120.58(19) . . ?
C90 C91 H91A 119.7 . . ?
C86 C91 H91A 119.7 . . ?
C76 C92 C93 111.86(18) . . ?
C76 C92 C95 109.0(2) . . ?
C93 C92 C95 109.1(2) . . ?
C76 C92 C94 109.1(2) . . ?
C93 C92 C94 107.9(2) . . ?
C95 C92 C94 109.9(2) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C78 C96 C103 113.09(15) . . ?
C78 C96 C97 109.89(15) . . ?
C103 C96 C97 111.79(15) . . ?
C78 C96 H96A 107.3 . . ?
C103 C96 H96A 107.3 . . ?
C97 C96 H96A 107.3 . . ?
C98 C97 C102 118.1(2) . . ?
C98 C97 C96 122.52(17) . . ?
C102 C97 C96 119.38(19) . . ?
C97 C98 C99 120.7(2) . . ?
C97 C98 H98A 119.6 . . ?
C99 C98 H98A 119.6 . . ?
C100 C99 C98 120.3(3) . . ?
C100 C99 H99A 119.9 . . ?
C98 C99 H99A 119.9 . . ?
C101 C100 C99 119.6(2) . . ?
C101 C100 H10B 120.2 . . ?
C99 C100 H10B 120.2 . . ?
C100 C101 C102 120.6(2) . . ?
C100 C101 H10C 119.7 . . ?
C102 C101 H10C 119.7 . . ?
C101 C102 C97 120.8(2) . . ?
C101 C102 H10D 119.6 . . ?
C97 C102 H10D 119.6 . . ?
C104 C103 C108 118.41(18) . . ?
C104 C103 C96 122.17(18) . . ?
C108 C103 C96 119.42(17) . . ?
C103 C104 C105 120.5(2) . . ?
C103 C104 H10E 119.7 . . ?
C105 C104 H10E 119.7 . . ?
C106 C105 C104 120.4(2) . . ?
C106 C105 H10F 119.8 . . ?
C104 C105 H10F 119.8 . . ?
C107 C106 C105 119.3(2) . . ?
C107 C106 H10G 120.3 . . ?
C105 C106 H10G 120.3 . . ?
C106 C107 C108 120.4(2) . . ?
C106 C107 H10H 119.8 . . ?
C108 C107 H10H 119.8 . . ?
C107 C108 C103 120.9(2) . . ?
C107 C108 H10I 119.5 . . ?
C103 C108 H10I 119.5 . . ?
O4 C109 C110 103.7(2) . . ?
O4 C109 C210 108.0(6) . . ?
O4 C109 H10J 111.0 . . ?
C110 C109 H10J 111.0 . . ?
O4 C109 H10K 111.0 . . ?
C110 C109 H10K 111.0 . . ?
H10J C109 H10K 109.0 . . ?
O4 C109 H10L 110.1 . . ?
C210 C109 H10L 110.1 . . ?
O4 C109 H10M 110.1 . . ?
C210 C109 H10M 110.1 . . ?
H10L C109 H10M 108.4 . . ?
C109 C110 C111 102.9(2) . . ?
C109 C110 H11B 111.2 . . ?
C111 C110 H11B 111.2 . . ?
C109 C110 H11C 111.2 . . ?
C111 C110 H11C 111.2 . . ?
H11B C110 H11C 109.1 . . ?
C112 C111 C110 99.4(3) . . ?
C112 C111 H11D 111.9 . . ?
C110 C111 H11D 111.9 . . ?
C112 C111 H11E 111.9 . . ?
C110 C111 H11E 111.9 . . ?
H11D C111 H11E 109.6 . . ?
C109 C210 C211 99.1(6) . . ?
C109 C210 H11F 112.0 . . ?
C211 C210 H11F 112.0 . . ?
C109 C210 H11G 112.0 . . ?
C211 C210 H11G 112.0 . . ?
H11F C210 H11G 109.6 . . ?
C210 C211 C112 107.2(8) . . ?
C210 C211 H11H 110.3 . . ?
C112 C211 H11H 110.3 . . ?
C210 C211 H11I 110.3 . . ?
C112 C211 H11I 110.3 . . ?
H11H C211 H11I 108.5 . . ?
O4 C112 C111 102.87(19) . . ?
O4 C112 C211 102.5(4) . . ?
O4 C112 H11J 111.2 . . ?
C111 C112 H11J 111.2 . . ?
O4 C112 H11K 111.2 . . ?
C111 C112 H11K 111.2 . . ?
H11J C112 H11K 109.1 . . ?
O4 C112 H11L 111.3 . . ?
C211 C112 H11L 111.3 . . ?
O4 C112 H11M 111.3 . . ?
C211 C112 H11M 111.3 . . ?
H11L C112 H11M 109.2 . . ?
C2S C1S C6S 117.5(2) . . ?
C2S C1S C7S 120.9(3) . . ?
C6S C1S C7S 121.6(3) . . ?
C1S C2S C3S 121.2(3) . . ?
C1S C2S H2SA 119.4 . . ?
C3S C2S H2SA 119.4 . . ?
C4S C3S C2S 120.4(3) . . ?
C4S C3S H3SA 119.8 . . ?
C2S C3S H3SA 119.8 . . ?
C5S C4S C3S 119.4(3) . . ?
C5S C4S H4SA 120.3 . . ?
C3S C4S H4SA 120.3 . . ?
C4S C5S C6S 120.3(3) . . ?
C4S C5S H5SA 119.8 . . ?
C6S C5S H5SA 119.8 . . ?
C5S C6S C1S 121.2(3) . . ?
C5S C6S H6SA 119.4 . . ?
C1S C6S H6SA 119.4 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 121.6(6) . . ?
C13S C8S C14S 118.3(6) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10N 120.0 . . ?
C9S C10S H10N 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11N 120.0 . . ?
C10S C11S H11N 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13B 120.0 . . ?
C8S C13S H13B 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.068

