#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210254.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_7210254
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Chen, Xin'
'Zhang, Hong'
_publ_section_title
;
 Coordination polymers of lanthanide complexes with benzene dicarboxylato
 ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6340
_journal_paper_doi               10.1039/c3ce40357b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C33 H22 Er O11'
_chemical_formula_sum            'C33 H22 Er O11'
_chemical_formula_weight         761.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.333(2)
_cell_angle_beta                 97.155(3)
_cell_angle_gamma                114.009(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1324(8)
_cell_length_b                   10.1905(9)
_cell_length_c                   15.5442(10)
_cell_measurement_reflns_used    4053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.2231
_cell_volume                     1431.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10186
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.529
_refine_diff_density_min         -4.068
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1131P)²+1.7785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                5851
_reflns_number_total             6325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40357b.txt
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1431.59(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210254
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 0.44456(3) 0.63143(3) 0.588597(17) 0.02152(15) Uani 1 1 d .
C1 C 0.5345(8) 0.9202(8) 0.6644(5) 0.0270(15) Uani 1 1 d .
C2 C 0.5778(8) 0.4201(8) 0.6392(5) 0.0269(15) Uani 1 1 d .
C3 C 0.5798(8) 1.0738(8) 0.7061(5) 0.0257(15) Uani 1 1 d .
C4 C 0.5650(9) 1.1732(8) 0.6553(5) 0.0296(16) Uani 1 1 d .
H4 H 0.5244 1.1422 0.5955 0.036 Uiso 1 1 calc R
C5 C 0.6106(9) 0.3189(8) 0.6933(5) 0.0245(14) Uani 1 1 d .
C6 C 0.6770(8) 0.3681(8) 0.7821(5) 0.0242(14) Uani 1 1 d .
C7 C 0.6914(8) 1.2681(8) 0.8325(5) 0.0267(15) Uani 1 1 d .
H7 H 0.7346 1.2997 0.8918 0.032 Uiso 1 1 calc R
C8 C 0.6420(8) 1.1212(8) 0.7956(5) 0.0244(14) Uani 1 1 d .
C9 C 0.7377(10) 0.5261(8) 0.8271(5) 0.0319(17) Uani 1 1 d .
C10 C 0.8475(9) 0.6403(9) 0.7871(6) 0.0309(17) Uani 1 1 d .
C11 C 0.8779(10) 0.7857(9) 0.8139(7) 0.041(2) Uani 1 1 d .
H11 H 0.8324 0.8117 0.8568 0.049 Uiso 1 1 calc R
C12 C 0.9777(12) 0.8934(10) 0.7756(8) 0.055(3) Uani 1 1 d .
H12 H 0.9958 0.9906 0.7922 0.066 Uiso 1 1 calc R
C13 C 1.0481(13) 0.8575(12) 0.7147(8) 0.054(3) Uani 1 1 d .
H13 H 1.1150 0.9304 0.6907 0.065 Uiso 1 1 calc R
C14 C 1.0212(12) 0.7148(12) 0.6884(7) 0.050(2) Uani 1 1 d .
H14 H 1.0703 0.6911 0.6469 0.060 Uiso 1 1 calc R
C15 C 0.9204(9) 0.6047(10) 0.7237(6) 0.0354(18) Uani 1 1 d .
H15 H 0.9015 0.5078 0.7053 0.042 Uiso 1 1 calc R
C16 C 0.6616(10) 1.0246(9) 0.8600(6) 0.0302(17) Uani 1 1 d .
C17 C 0.5283(11) 0.9146(9) 0.8843(6) 0.0331(19) Uani 1 1 d .
C18 C 0.5405(13) 0.8018(11) 0.9227(7) 0.048(3) Uani 1 1 d .
H18 H 0.6300 0.7954 0.9316 0.058 Uiso 1 1 calc R
C19 C 0.4193(15) 0.6993(14) 0.9474(8) 0.060(3) Uani 1 1 d .
H19 H 0.4281 0.6249 0.9737 0.072 Uiso 1 1 calc R
C20 C 0.2833(14) 0.7064(13) 0.9332(7) 0.055(3) Uani 1 1 d .
H20 H 0.2009 0.6356 0.9480 0.066 Uiso 1 1 calc R
C21 C 0.2742(12) 0.8203(13) 0.8970(7) 0.056(3) Uani 1 1 d .
H21 H 0.1856 0.8288 0.8896 0.067 Uiso 1 1 calc R
C22 C 0.3964(10) 0.9236(11) 0.8711(7) 0.044(2) Uani 1 1 d .
H22 H 0.3880 0.9984 0.8450 0.053 Uiso 1 1 calc R
C23 C 0.7494(8) 0.7244(8) 0.5029(5) 0.0252(14) Uani 1 1 d .
C24 C 0.8815(8) 0.8671(8) 0.5007(5) 0.0270(15) Uani 1 1 d .
C25 C 0.9040(9) 0.9925(8) 0.5572(5) 0.0271(16) Uani 1 1 d .
H25 H 0.8398 0.9876 0.5959 0.032 Uiso 1 1 calc R
C26 C 0.9786(7) 0.8740(7) 0.4430(5) 0.0234(14) Uani 1 1 d .
C27 C 0.9697(8) 0.7504(8) 0.3774(5) 0.0275(16) Uani 1 1 d .
C28 C 0.8939(9) 0.7311(8) 0.2847(5) 0.0309(16) Uani 1 1 d .
C29 C 0.9567(11) 0.6977(10) 0.2167(6) 0.040(2) Uani 1 1 d .
H29 H 1.0420 0.6842 0.2294 0.048 Uiso 1 1 calc R
C30 C 0.8950(12) 0.6843(12) 0.1308(6) 0.050(2) Uani 1 1 d .
H30 H 0.9400 0.6649 0.0856 0.060 Uiso 1 1 calc R
C31 C 0.7656(12) 0.6998(11) 0.1113(6) 0.051(3) Uani 1 1 d .
H31 H 0.7217 0.6877 0.0530 0.061 Uiso 1 1 calc R
C32 C 0.7021(11) 0.7334(11) 0.1790(7) 0.048(2) Uani 1 1 d .
H32 H 0.6154 0.7444 0.1665 0.057 Uiso 1 1 calc R
C33 C 0.7676(9) 0.7506(9) 0.2656(6) 0.0364(18) Uani 1 1 d .
H33 H 0.7261 0.7756 0.3111 0.044 Uiso 1 1 calc R
O1 O 0.5736(7) 0.8387(6) 0.7067(3) 0.0316(12) Uani 1 1 d .
O2 O 0.4579(8) 0.8711(6) 0.5876(4) 0.0459(16) Uani 1 1 d .
O3 O 0.4235(8) 0.5998(6) 0.4417(3) 0.0384(14) Uani 1 1 d .
O4 O 0.5471(6) 0.5159(6) 0.6779(4) 0.0282(11) Uani 1 1 d .
O5 O 0.7068(9) 0.5535(7) 0.8965(4) 0.0489(17) Uani 1 1 d .
O6 O 0.7856(8) 1.0460(8) 0.8918(5) 0.0472(17) Uani 1 1 d .
O7 O 0.6793(7) 0.7283(6) 0.5610(4) 0.0358(13) Uani 1 1 d .
O8 O 0.7293(6) 0.6159(5) 0.4466(4) 0.0305(12) Uani 1 1 d .
O9 O 1.0379(8) 0.6794(7) 0.3961(4) 0.0408(15) Uani 1 1 d .
O1W O 0.1972(7) 0.6102(8) 0.5355(5) 0.0467(18) Uani 1 1 d .
H1WA H 0.1185 0.5408 0.5421 0.056 Uiso 1 1 d R
H1WB H 0.1724 0.6667 0.5080 0.056 Uiso 1 1 d R
O2W O 0.3156(7) 0.6015(7) 0.7117(4) 0.0394(14) Uani 1 1 d .
H2WA H 0.3316 0.6681 0.7550 0.047 Uiso 1 1 d R
H2WB H 0.2250 0.5430 0.7032 0.047 Uiso 1 1 d R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Er1 O7 73.6(2) . .
O3 Er1 O4 123.8(2) . .
O7 Er1 O4 80.6(2) . .
O3 Er1 O8 81.1(2) . 2_666
O7 Er1 O8 127.3(2) . 2_666
O4 Er1 O8 76.42(19) . 2_666
O3 Er1 O2 88.9(2) . .
O7 Er1 O2 85.3(2) . .
O4 Er1 O2 137.9(2) . .
O8 Er1 O2 140.2(2) 2_666 .
O3 Er1 O1 134.2(2) . .
O7 Er1 O1 76.8(2) . .
O4 Er1 O1 83.81(18) . .
O8 Er1 O1 144.35(19) 2_666 .
O2 Er1 O1 54.30(19) . .
O3 Er1 O2W 146.2(2) . .
O7 Er1 O2W 140.1(2) . .
O4 Er1 O2W 75.2(2) . .
O8 Er1 O2W 76.8(2) 2_666 .
O2 Er1 O2W 91.9(2) . .
O1 Er1 O2W 69.6(2) . .
O3 Er1 O1W 76.1(3) . .
O7 Er1 O1W 141.7(2) . .
O4 Er1 O1W 136.6(2) . .
O8 Er1 O1W 68.9(2) 2_666 .
O2 Er1 O1W 71.3(2) . .
O1 Er1 O1W 110.1(2) . .
O2W Er1 O1W 72.3(2) . .
O3 Er1 C1 112.6(2) . .
O7 Er1 C1 80.3(2) . .
O4 Er1 C1 110.9(2) . .
O8 Er1 C1 152.3(2) 2_666 .
O2 Er1 C1 27.1(2) . .
O1 Er1 C1 27.19(19) . .
O2W Er1 C1 79.4(2) . .
O1W Er1 C1 90.5(2) . .
O2 C1 O1 120.4(7) . .
O2 C1 C3 120.6(7) . .
O1 C1 C3 119.1(7) . .
O2 C1 Er1 59.6(4) . .
O1 C1 Er1 60.7(4) . .
C3 C1 Er1 178.7(6) . .
O3 C2 O4 123.7(7) 2_666 .
O3 C2 C5 118.6(7) 2_666 .
O4 C2 C5 117.6(7) . .
C4 C3 C8 119.5(7) . .
C4 C3 C1 119.9(7) . .
C8 C3 C1 120.5(7) . .
C3 C4 C5 120.5(7) . 1_565
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 1_565 .
C4 C5 C6 120.3(6) 1_545 .
C4 C5 C2 119.2(6) 1_545 .
C6 C5 C2 120.3(6) . .
C7 C6 C5 118.8(7) 1_545 .
C7 C6 C9 117.5(6) 1_545 .
C5 C6 C9 123.6(6) . .
C6 C7 C8 121.2(7) 1_565 .
C6 C7 H7 119.4 1_565 .
C8 C7 H7 119.4 . .
C7 C8 C3 119.6(6) . .
C7 C8 C16 114.9(7) . .
C3 C8 C16 125.5(7) . .
O5 C9 C10 122.5(8) . .
O5 C9 C6 119.0(7) . .
C10 C9 C6 118.2(7) . .
C11 C10 C15 119.0(8) . .
C11 C10 C9 118.9(8) . .
C15 C10 C9 122.1(7) . .
C10 C11 C12 119.6(9) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.8(9) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 120.4(11) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C15 120.2(10) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.0(9) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O6 C16 C17 123.1(8) . .
O6 C16 C8 118.2(8) . .
C17 C16 C8 118.5(7) . .
C22 C17 C18 120.0(10) . .
C22 C17 C16 121.6(8) . .
C18 C17 C16 118.5(9) . .
C19 C18 C17 119.9(11) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 120.7(11) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 118.6(11) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 120.9(11) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C17 C22 C21 120.0(9) . .
C17 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
O7 C23 O8 127.9(7) . .
O7 C23 C24 116.1(7) . .
O8 C23 C24 116.0(7) . .
C25 C24 C26 119.5(7) . .
C25 C24 C23 118.7(7) . .
C26 C24 C23 121.8(7) . .
C24 C25 C26 121.1(8) . 2_776
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 2_776 .
C25 C26 C24 119.4(7) 2_776 .
C25 C26 C27 114.1(7) 2_776 .
C24 C26 C27 126.5(6) . .
O9 C27 C26 120.6(7) . .
O9 C27 C28 120.8(8) . .
C26 C27 C28 118.0(7) . .
C33 C28 C29 119.3(8) . .
C33 C28 C27 122.3(8) . .
C29 C28 C27 118.4(8) . .
C30 C29 C28 120.7(9) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 120.0(9) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 119.6(9) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 119.9(10) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C28 C33 C32 120.4(9) . .
C28 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C1 O1 Er1 92.1(4) . .
C1 O2 Er1 93.3(5) . .
C2 O3 Er1 174.6(6) 2_666 .
C2 O4 Er1 116.3(5) . .
C23 O7 Er1 141.5(5) . .
C23 O8 Er1 134.9(5) . 2_666
Er1 O1W H1WA 123.9 . .
Er1 O1W H1WB 128.8 . .
H1WA O1W H1WB 107.3 . .
Er1 O2W H2WA 125.5 . .
Er1 O2W H2WB 119.5 . .
H2WA O2W H2WB 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.241(5) .
Er1 O7 2.292(6) .
Er1 O4 2.322(5) .
Er1 O8 2.366(5) 2_666
Er1 O2 2.392(6) .
Er1 O1 2.417(6) .
Er1 O2W 2.427(6) .
Er1 O1W 2.452(6) .
C1 O2 1.264(10) .
C1 O1 1.266(9) .
C1 C3 1.482(10) .
C2 O3 1.249(9) 2_666
C2 O4 1.256(9) .
C2 C5 1.511(9) .
C3 C4 1.395(10) .
C3 C8 1.397(10) .
C4 C5 1.395(10) 1_565
C4 H4 0.9300 .
C5 C4 1.395(10) 1_545
C5 C6 1.396(10) .
C6 C7 1.394(9) 1_545
C6 C9 1.516(10) .
C7 C6 1.394(10) 1_565
C7 C8 1.396(10) .
C7 H7 0.9300 .
C8 C16 1.529(10) .
C9 O5 1.196(10) .
C9 C10 1.502(11) .
C10 C11 1.387(11) .
C10 C15 1.403(12) .
C11 C12 1.404(14) .
C11 H11 0.9300 .
C12 C13 1.358(17) .
C12 H12 0.9300 .
C13 C14 1.370(15) .
C13 H13 0.9300 .
C14 C15 1.395(13) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O6 1.213(11) .
C16 C17 1.487(13) .
C17 C22 1.368(12) .
C17 C18 1.394(13) .
C18 C19 1.381(16) .
C18 H18 0.9300 .
C19 C20 1.401(18) .
C19 H19 0.9300 .
C20 C21 1.375(16) .
C20 H20 0.9300 .
C21 C22 1.401(14) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O7 1.223(9) .
C23 O8 1.261(9) .
C23 C24 1.532(10) .
C24 C25 1.386(11) .
C24 C26 1.398(11) .
C25 C26 1.397(10) 2_776
C25 H25 0.9300 .
C26 C25 1.397(10) 2_776
C26 C27 1.496(10) .
C27 O9 1.220(10) .
C27 C28 1.497(11) .
C28 C33 1.375(11) .
C28 C29 1.379(12) .
C29 C30 1.370(14) .
C29 H29 0.9300 .
C30 C31 1.384(15) .
C30 H30 0.9300 .
C31 C32 1.381(14) .
C31 H31 0.9300 .
C32 C33 1.383(13) .
C32 H32 0.9300 .
C33 H33 0.9300 .
O3 C2 1.249(9) 2_666
O8 Er1 2.366(5) 2_666
O1W H1WA 0.8518 .
O1W H1WB 0.8501 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
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_4
O3 Er1 C1 O2 31.0(6) . .
O7 Er1 C1 O2 98.6(6) . .
O4 Er1 C1 O2 174.5(5) . .
O8 Er1 C1 O2 -84.7(7) 2_666 .
O1 Er1 C1 O2 178.5(8) . .
O2W Er1 C1 O2 -115.9(6) . .
O1W Er1 C1 O2 -44.1(6) . .
O3 Er1 C1 O1 -147.5(5) . .
O7 Er1 C1 O1 -79.9(5) . .
O4 Er1 C1 O1 -4.0(5) . .
O8 Er1 C1 O1 96.8(6) 2_666 .
O2 Er1 C1 O1 -178.5(8) . .
O2W Er1 C1 O1 65.6(5) . .
O1W Er1 C1 O1 137.4(5) . .
O2 C1 C3 C4 -13.3(12) . .
O1 C1 C3 C4 166.7(7) . .
O2 C1 C3 C8 168.9(8) . .
O1 C1 C3 C8 -11.1(11) . .
C8 C3 C4 C5 -0.5(12) . 1_565
C1 C3 C4 C5 -178.4(7) . 1_565
O3 C2 C5 C4 -33.0(11) 2_666 1_545
O4 C2 C5 C4 143.9(7) . 1_545
O3 C2 C5 C6 151.2(8) 2_666 .
O4 C2 C5 C6 -31.8(11) . .
C4 C5 C6 C7 -2.5(12) 1_545 1_545
C2 C5 C6 C7 173.2(7) . 1_545
C4 C5 C6 C9 176.3(7) 1_545 .
C2 C5 C6 C9 -8.0(12) . .
C6 C7 C8 C3 1.4(11) 1_565 .
C6 C7 C8 C16 -178.3(7) 1_565 .
C4 C3 C8 C7 -1.4(11) . .
C1 C3 C8 C7 176.5(7) . .
C4 C3 C8 C16 178.3(8) . .
C1 C3 C8 C16 -3.8(12) . .
C7 C6 C9 O5 -48.9(11) 1_545 .
C5 C6 C9 O5 132.3(9) . .
C7 C6 C9 C10 124.7(8) 1_545 .
C5 C6 C9 C10 -54.2(11) . .
O5 C9 C10 C11 -21.9(13) . .
C6 C9 C10 C11 164.8(8) . .
O5 C9 C10 C15 158.0(9) . .
C6 C9 C10 C15 -15.2(11) . .
C15 C10 C11 C12 1.5(14) . .
C9 C10 C11 C12 -178.5(9) . .
C10 C11 C12 C13 -2.0(16) . .
C11 C12 C13 C14 1.0(18) . .
C12 C13 C14 C15 0.3(17) . .
C13 C14 C15 C10 -0.7(15) . .
C11 C10 C15 C14 -0.2(13) . .
C9 C10 C15 C14 179.8(8) . .
C7 C8 C16 O6 -66.0(11) . .
C3 C8 C16 O6 114.3(10) . .
C7 C8 C16 C17 110.8(9) . .
C3 C8 C16 C17 -68.9(11) . .
O6 C16 C17 C22 158.4(10) . .
C8 C16 C17 C22 -18.2(13) . .
O6 C16 C17 C18 -20.5(15) . .
C8 C16 C17 C18 162.9(9) . .
C22 C17 C18 C19 -0.1(17) . .
C16 C17 C18 C19 178.9(9) . .
C17 C18 C19 C20 0.9(19) . .
C18 C19 C20 C21 -2.2(19) . .
C19 C20 C21 C22 2.8(18) . .
C18 C17 C22 C21 0.6(16) . .
C16 C17 C22 C21 -178.3(9) . .
C20 C21 C22 C17 -2.0(17) . .
O7 C23 C24 C25 -6.5(10) . .
O8 C23 C24 C25 175.9(7) . .
O7 C23 C24 C26 174.0(7) . .
O8 C23 C24 C26 -3.6(10) . .
C26 C24 C25 C26 0.6(12) . 2_776
C23 C24 C25 C26 -179.0(7) . 2_776
C25 C24 C26 C25 -0.5(12) . 2_776
C23 C24 C26 C25 179.0(7) . 2_776
C25 C24 C26 C27 -179.2(7) . .
C23 C24 C26 C27 0.3(11) . .
C25 C26 C27 O9 86.9(9) 2_776 .
C24 C26 C27 O9 -94.3(10) . .
C25 C26 C27 C28 -84.1(9) 2_776 .
C24 C26 C27 C28 94.7(9) . .
O9 C27 C28 C33 149.2(8) . .
C26 C27 C28 C33 -39.8(11) . .
O9 C27 C28 C29 -33.2(11) . .
C26 C27 C28 C29 137.8(8) . .
C33 C28 C29 C30 0.2(14) . .
C27 C28 C29 C30 -177.5(8) . .
C28 C29 C30 C31 -2.0(16) . .
C29 C30 C31 C32 2.1(16) . .
C30 C31 C32 C33 -0.3(15) . .
C29 C28 C33 C32 1.6(13) . .
C27 C28 C33 C32 179.2(8) . .
C31 C32 C33 C28 -1.6(14) . .
O2 C1 O1 Er1 -1.5(8) . .
C3 C1 O1 Er1 178.5(6) . .
O3 Er1 O1 C1 43.8(6) . .
O7 Er1 O1 C1 94.5(5) . .
O4 Er1 O1 C1 176.3(5) . .
O8 Er1 O1 C1 -127.6(5) 2_666 .
O2 Er1 O1 C1 0.8(5) . .
O2W Er1 O1 C1 -107.2(5) . .
O1W Er1 O1 C1 -46.1(5) . .
O1 C1 O2 Er1 1.5(8) . .
C3 C1 O2 Er1 -178.5(6) . .
O3 Er1 O2 C1 -151.6(6) . .
O7 Er1 O2 C1 -78.0(5) . .
O4 Er1 O2 C1 -7.7(7) . .
O8 Er1 O2 C1 133.6(5) 2_666 .
O1 Er1 O2 C1 -0.9(5) . .
O2W Er1 O2 C1 62.2(5) . .
O1W Er1 O2 C1 132.7(6) . .
O3 C2 O4 Er1 10.8(10) 2_666 .
C5 C2 O4 Er1 -166.0(5) . .
O3 Er1 O4 C2 -7.4(6) . .
O7 Er1 O4 C2 -70.3(5) . .
O8 Er1 O4 C2 62.0(5) 2_666 .
O2 Er1 O4 C2 -142.3(5) . .
O1 Er1 O4 C2 -147.9(5) . .
O2W Er1 O4 C2 141.7(6) . .
O1W Er1 O4 C2 99.3(6) . .
C1 Er1 O4 C2 -146.0(5) . .
O8 C23 O7 Er1 -36.3(13) . .
C24 C23 O7 Er1 146.4(6) . .
O3 Er1 O7 C23 -19.7(8) . .
O4 Er1 O7 C23 109.8(8) . .
O8 Er1 O7 C23 45.1(9) 2_666 .
O2 Er1 O7 C23 -110.0(8) . .
O1 Er1 O7 C23 -164.4(9) . .
O2W Er1 O7 C23 162.8(7) . .
O1W Er1 O7 C23 -58.5(9) . .
C1 Er1 O7 C23 -136.8(9) . .
O7 C23 O8 Er1 2.5(13) . 2_666
C24 C23 O8 Er1 179.7(5) . 2_666
