#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:28:20 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715411.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715411
loop_
_publ_author_name
'Selikhov, Alexander N.'
'Félix, Gautier'
'Lyubov, Dmitry M.'
'Nelyubina, Yulia V.'
'Cherkasov, Anton V.'
'Sene, Saad'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Tyutyunov, Andrey A.'
'Guari, Yannick'
'Larionova, Joulia'
'Trifonov, Alexander A.'
_publ_section_title
;
 Luminescent Er³⁺ based single molecule magnets with
 fluorinated alkoxide or aryloxide ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6352
_journal_page_last               6366
_journal_paper_doi               10.1039/d3dt04375d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C112 H107 Er O4, 1.5(C7 H8)'
_chemical_formula_sum            'C122.5 H119 Er O4'
_chemical_formula_weight         1822.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.4770(10)
_cell_angle_beta                 83.5680(10)
_cell_angle_gamma                72.6830(10)
_cell_formula_units_Z            2
_cell_length_a                   13.02470(10)
_cell_length_b                   14.11930(10)
_cell_length_c                   27.7895(2)
_cell_measurement_reflns_used    101345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      1.84
_cell_volume                     4837.46(7)
_computing_cell_refinement       'CAP 42.76a'
_computing_data_collection       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170147
_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         30.033
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CAP 42.76a'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         28285
_refine_ls_number_restraints     1109
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+4.4101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26368
_reflns_number_total             28285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           eroph1
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_original_formula_sum        'C122.50 H119 Er O4'
_cod_database_code               7715411
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.744
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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
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'
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 . . ?
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 . ?
