#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227925.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_2227925
loop_
_publ_author_name
'Liu, Jia-Lu'
'Li, Hua-Qiong'
'Zhao, Guo-Liang'
_publ_section_title
;
 Tetrakis[μ-2-(3,4-dimethoxyphenyl)acetato]-κ³O¹,O^1'^:O¹;κ³O¹:O¹,O^1'^;κ⁴O¹:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-κ²O¹,O^1'^](1,10-phenanthroline-κ²N,N')erbium(III)}
;
_journal_coeditor_code           PV2331
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1411
_journal_paper_doi               10.1107/S1600536810040298
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er2 (C10 H11 O4)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C84 H82 Er2 N4 O24'
_chemical_formula_sum            'C84 H82 Er2 N4 O24'
_chemical_formula_weight         1866.06
_chemical_name_systematic
;
Tetrakis[μ-2-(3,4-dimethoxyphenyl)acetato]-
κ³O¹,O^1'^:O¹;
κ³O¹:O¹,O^1'^;κ⁴O¹:O^1'^-
bis{[2-(3,4-dimethoxyphenyl)acetato-κ²O¹,O^1'^](1,10-
phenanthroline-κ²N,N')erbium(III)}
;
_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           SHELXL97
_cell_angle_alpha                91.2330(10)
_cell_angle_beta                 103.4690(10)
_cell_angle_gamma                114.8760(10)
_cell_formula_units_Z            1
_cell_length_a                   12.31010(10)
_cell_length_b                   12.36460(10)
_cell_length_c                   14.6260(2)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.83
_cell_volume                     1946.02(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31446
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0230
_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)+(0.0319P)²+0.6854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                7784
_reflns_number_total             9031
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2331.cif
_cod_data_source_block           I
_cod_database_code               2227925
_cod_database_fobs_code          2227925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er1 0.323792(9) 0.396219(10) 0.468848(7) 0.03886(4) Uani d . 1 . .
C C20 0.4065(2) 0.6372(2) 0.42582(16) 0.0393(5) Uani d . 1 . .
O O13 0.38701(15) 0.51937(17) 0.61236(12) 0.0457(4) Uani d . 1 . .
O O8 0.48695(15) 0.59812(16) 0.45693(12) 0.0446(4) Uani d . 1 . .
C C10 0.2382(2) 0.1683(2) 0.52142(18) 0.0428(5) Uani d . 1 . .
O O6 0.13086(17) 0.94341(16) 0.19422(13) 0.0499(4) Uani d . 1 . .
O O7 0.29483(15) 0.57170(16) 0.41590(13) 0.0478(4) Uani d . 1 . .
O O4 0.27956(16) 0.25477(16) 0.58501(12) 0.0459(4) Uani d . 1 . .
O O5 0.1108(2) 0.73691(18) 0.13200(15) 0.0657(6) Uani d . 1 . .
C C30 0.4893(2) 0.5821(2) 0.67136(17) 0.0434(6) Uani d . 1 . .
N N2 0.14185(18) 0.34244(19) 0.31818(16) 0.0452(5) Uani d . 1 . .
O O3 0.23958(19) 0.18490(18) 0.43671(12) 0.0537(5) Uani d . 1 . .
C C19 0.4540(2) 0.7642(2) 0.4028(2) 0.0539(7) Uani d . 1 . .
H H19A 0.5025 0.8178 0.4617 0.065 Uiso calc R 1 . .
H H19B 0.5104 0.7736 0.3637 0.065 Uiso calc R 1 . .
O O1 0.2656(2) -0.0141(3) 0.93214(16) 0.0803(7) Uani d . 1 . .
N N1 0.11826(19) 0.3593(2) 0.49755(16) 0.0485(5) Uani d . 1 . .
C C31 0.1045(3) 0.3605(3) 0.5845(2) 0.0598(7) Uani d . 1 . .
H H31A 0.1704 0.3682 0.6349 0.072 Uiso calc R 1 . .
C C41 0.0342(2) 0.3398(2) 0.3297(2) 0.0440(6) Uani d . 1 . .
C C17 0.2058(2) 0.9018(2) 0.25119(17) 0.0391(5) Uani d . 1 . .
C C16 0.2857(2) 0.9600(2) 0.33756(19) 0.0495(6) Uani d . 1 . .
H H16A 0.2900 1.0320 0.3624 0.059 Uiso calc R 1 . .
C C12 0.1976(2) 0.7912(2) 0.21669(17) 0.0417(5) Uani d . 1 . .
C C24 0.5329(2) 0.5294(3) 0.83566(18) 0.0482(6) Uani d . 1 . .
C C14 0.3603(2) 0.8066(2) 0.35290(19) 0.0443(6) Uani d . 1 . .
C C5 0.2042(3) 0.0264(2) 0.64677(19) 0.0511(6) Uani d . 1 . .
O O9 0.7502(3) 0.5462(3) 1.0651(2) 0.0952(9) Uani d . 1 . .
C C13 0.2752(2) 0.7464(2) 0.26708(18) 0.0436(5) Uani d . 1 . .
H H13A 0.2704 0.6738 0.2428 0.052 Uiso calc R 1 . .
O O2 0.3979(2) -0.0555(2) 0.83738(18) 0.0773(6) Uani d . 1 . .
C C7 0.3136(3) -0.0197(3) 0.7876(2) 0.0548(7) Uani d . 1 . .
C C15 0.3609(3) 0.9109(3) 0.3883(2) 0.0558(7) Uani d . 1 . .
H H15A 0.4129 0.9499 0.4479 0.067 Uiso calc R 1 . .
C C40 0.1520(3) 0.3342(2) 0.2306(2) 0.0515(6) Uani d . 1 . .
H H40A 0.2259 0.3375 0.2221 0.062 Uiso calc R 1 . .
C C37 -0.0644(2) 0.3288(2) 0.2518(2) 0.0549(7) Uani d . 1 . .
O O10 0.6576(2) 0.3197(2) 1.00775(17) 0.0818(7) Uani d . 1 . .
C C18 0.1621(3) 1.0676(3) 0.2155(2) 0.0599(7) Uani d . 1 . .
H H18A 0.1049 1.0880 0.1713 0.090 Uiso calc R 1 . .
H H18B 0.2450 1.1155 0.2109 0.090 Uiso calc R 1 . .
H H18C 0.1575 1.0831 0.2788 0.090 Uiso calc R 1 . .
C C28 0.6061(4) 0.1936(4) 0.9784(3) 0.0991(14) Uani d . 1 . .
H H28A 0.6444 0.1579 1.0251 0.149 Uiso calc R 1 . .
H H28B 0.6211 0.1799 0.9187 0.149 Uiso calc R 1 . .
H H28C 0.5183 0.1581 0.9718 0.149 Uiso calc R 1 . .
C C22 0.6623(3) 0.5063(3) 0.9784(2) 0.0626(8) Uani d . 1 . .
C C29 0.4884(3) 0.6070(3) 0.77314(19) 0.0533(7) Uani d . 1 . .
H H29A 0.4048 0.5906 0.7752 0.064 Uiso calc R 1 . .
H H29B 0.5420 0.6912 0.7971 0.064 Uiso calc R 1 . .
C C9 0.1860(3) 0.0392(3) 0.5431(2) 0.0598(7) Uani d . 1 . .
H H9A 0.0977 -0.0002 0.5119 0.072 Uiso calc R 1 . .
H H9B 0.2249 -0.0026 0.5160 0.072 Uiso calc R 1 . .
C C42 0.0212(2) 0.3471(2) 0.4237(2) 0.0470(6) Uani d . 1 . .
C C6 0.2942(3) -0.0074(2) 0.6926(2) 0.0538(7) Uani d . 1 . .
H H6A 0.3428 -0.0221 0.6586 0.065 Uiso calc R 1 . .
C C23 0.6219(3) 0.5780(3) 0.9218(2) 0.0564(7) Uani d . 1 . .
H H23A 0.6551 0.6600 0.9421 0.068 Uiso calc R 1 . .
C C39 0.0579(3) 0.3208(3) 0.1499(2) 0.0618(7) Uani d . 1 . .
H H39A 0.0685 0.3131 0.0895 0.074 Uiso calc R 1 . .
C C27 0.6132(3) 0.3837(3) 0.9484(2) 0.0598(7) Uani d . 1 . .
C C2 0.2414(3) 0.0033(3) 0.8388(2) 0.0550(7) Uani d . 1 . .
C C8 0.4842(3) -0.0659(4) 0.7925(3) 0.0870(11) Uani d . 1 . .
H H8A 0.5377 -0.0919 0.8352 0.131 Uiso calc R 1 . .
H H8B 0.5332 0.0108 0.7757 0.131 Uiso calc R 1 . .
H H8C 0.4402 -0.1237 0.7363 0.131 Uiso calc R 1 . .
C C25 0.4838(3) 0.4076(3) 0.8068(2) 0.0585(7) Uani d . 1 . .
H H25A 0.4237 0.3738 0.7493 0.070 Uiso calc R 1 . .
C C3 0.1533(3) 0.0392(3) 0.7943(2) 0.0606(7) Uani d . 1 . .
H H3A 0.1059 0.0558 0.8285 0.073 Uiso calc R 1 . .
C C38 -0.0498(3) 0.3191(3) 0.1611(2) 0.0635(8) Uani d . 1 . .
H H38A -0.1130 0.3116 0.1084 0.076 Uiso calc R 1 . .
C C26 0.5234(3) 0.3349(3) 0.8629(2) 0.0641(8) Uani d . 1 . .
H H26A 0.4892 0.2527 0.8428 0.077 Uiso calc R 1 . .
C C33 -0.1011(3) 0.3428(3) 0.5310(3) 0.0731(10) Uani d . 1 . .
H H33A -0.1738 0.3383 0.5429 0.088 Uiso calc R 1 . .
C C36 -0.1735(3) 0.3303(3) 0.2695(3) 0.0725(10) Uani d . 1 . .
H H36A -0.2368 0.3273 0.2187 0.087 Uiso calc R 1 . .
C C4 0.1346(3) 0.0507(3) 0.6987(2) 0.0604(7) Uani d . 1 . .
H H4A 0.0748 0.0751 0.6691 0.073 Uiso calc R 1 . .
C C35 -0.1856(3) 0.3360(3) 0.3573(3) 0.0763(11) Uani d . 1 . .
H H35A -0.2576 0.3367 0.3665 0.092 Uiso calc R 1 . .
C C34 -0.0903(2) 0.3413(2) 0.4383(3) 0.0599(8) Uani d . 1 . .
C C21 0.7933(4) 0.6639(4) 1.1050(3) 0.1027(14) Uani d . 1 . .
H H21A 0.8541 0.6794 1.1644 0.154 Uiso calc R 1 . .
H H21B 0.7252 0.6767 1.1156 0.154 Uiso calc R 1 . .
H H21C 0.8303 0.7174 1.0628 0.154 Uiso calc R 1 . .
C C32 -0.0054(3) 0.3508(3) 0.6039(3) 0.0713(9) Uani d . 1 . .
H H32A -0.0127 0.3498 0.6657 0.086 Uiso calc R 1 . .
C C11 0.0805(4) 0.6155(3) 0.1040(3) 0.0807(11) Uani d . 1 . .
H H11A 0.0201 0.5878 0.0434 0.121 Uiso calc R 1 . .
H H11B 0.0468 0.5674 0.1502 0.121 Uiso calc R 1 . .
H H11C 0.1540 0.6088 0.0994 0.121 Uiso calc R 1 . .
C C1 0.1893(4) -0.0026(4) 0.9857(3) 0.0985(13) Uani d . 1 . .
H H1A 0.2161 -0.0168 1.0495 0.148 Uiso calc R 1 . .
H H1B 0.1048 -0.0602 0.9578 0.148 Uiso calc R 1 . .
H H1C 0.1947 0.0772 0.9866 0.148 Uiso calc R 1 . .
O O11 0.59453(15) 0.62444(18) 0.65483(12) 0.0506(4) Uani d . 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Er1 O11 2_666 2_666 75.72(6) ?
O8 Er1 O13 2_666 . 75.88(6) ?
O11 Er1 O13 2_666 . 138.54(6) ?
O8 Er1 O3 2_666 . 89.35(6) ?
O11 Er1 O3 2_666 . 79.07(7) ?
O13 Er1 O3 . . 129.90(6) ?
O8 Er1 O4 2_666 . 75.22(6) ?
O11 Er1 O4 2_666 . 123.98(6) ?
O13 Er1 O4 . . 75.99(6) ?
O3 Er1 O4 . . 53.92(6) ?
O8 Er1 O7 2_666 . 124.19(6) ?
O11 Er1 O7 2_666 . 93.59(6) ?
O13 Er1 O7 . . 78.30(6) ?
O3 Er1 O7 . . 143.05(6) ?
O4 Er1 O7 . . 142.12(6) ?
O8 Er1 O8 2_666 . 72.95(6) ?
O11 Er1 O8 2_666 . 71.53(6) ?
O13 Er1 O8 . . 71.64(6) ?
O3 Er1 O8 . . 148.53(6) ?
O4 Er1 O8 . . 138.95(6) ?
O7 Er1 O8 . . 52.09(5) ?
O8 Er1 N1 2_666 . 141.53(7) ?
O11 Er1 N1 2_666 . 139.61(7) ?
O13 Er1 N1 . . 78.63(7) ?
O3 Er1 N1 . . 85.34(7) ?
O4 Er1 N1 . . 70.95(6) ?
O7 Er1 N1 . . 77.09(6) ?
O8 Er1 N1 . . 124.64(6) ?
O8 Er1 N2 2_666 . 150.03(6) ?
O11 Er1 N2 2_666 . 75.75(6) ?
O13 Er1 N2 . . 133.22(6) ?
O3 Er1 N2 . . 76.40(6) ?
O4 Er1 N2 . . 114.34(6) ?
O7 Er1 N2 . . 66.72(6) ?
O8 Er1 N2 . . 106.18(6) ?
N1 Er1 N2 . . 64.39(7) ?
O8 Er1 C10 2_666 . 81.95(6) ?
O11 Er1 C10 2_666 . 102.45(7) ?
O13 Er1 C10 . . 102.77(7) ?
O3 Er1 C10 . . 27.15(7) ?
O4 Er1 C10 . . 26.78(7) ?
O7 Er1 C10 . . 152.38(6) ?
O8 Er1 C10 . . 154.90(6) ?
N1 Er1 C10 . . 76.13(7) ?
N2 Er1 C10 . . 95.40(7) ?
O8 Er1 C20 2_666 . 99.10(6) ?
O11 Er1 C20 2_666 . 81.86(7) ?
O13 Er1 C20 . . 73.55(6) ?
O3 Er1 C20 . . 156.53(6) ?
O4 Er1 C20 . . 149.47(7) ?
O7 Er1 C20 . . 25.58(6) ?
O8 Er1 C20 . . 26.51(5) ?
N1 Er1 C20 . . 100.73(6) ?
N2 Er1 C20 . . 85.77(6) ?
C10 Er1 C20 . . 175.69(7) ?
O8 Er1 Er1 2_666 2_666 38.25(4) ?
O11 Er1 Er1 2_666 2_666 69.39(5) ?
O13 Er1 Er1 . 2_666 69.56(4) ?
O3 Er1 Er1 . 2_666 123.06(5) ?
O4 Er1 Er1 . 2_666 109.66(4) ?
O7 Er1 Er1 . 2_666 86.38(4) ?
O8 Er1 Er1 . 2_666 34.70(3) ?
N1 Er1 Er1 . 2_666 146.54(5) ?
N2 Er1 Er1 . 2_666 134.13(5) ?
C10 Er1 Er1 . 2_666 120.20(5) ?
C20 Er1 Er1 . 2_666 60.97(4) ?
O7 C20 O8 . . 120.1(2) ?
O7 C20 C19 . . 122.8(2) ?
O8 C20 C19 . . 117.0(2) ?
O7 C20 Er1 . . 58.95(12) ?
O8 C20 Er1 . . 61.19(13) ?
C19 C20 Er1 . . 178.08(16) ?
C30 O13 Er1 . . 135.18(14) ?
C20 O8 Er1 . 2_666 158.37(18) ?
C20 O8 Er1 . . 92.29(14) ?
Er1 O8 Er1 2_666 . 107.05(6) ?
O4 C10 O3 . . 121.0(2) ?
O4 C10 C9 . . 121.2(2) ?
O3 C10 C9 . . 117.8(2) ?
O4 C10 Er1 . . 62.56(13) ?
O3 C10 Er1 . . 58.45(13) ?
C9 C10 Er1 . . 175.98(19) ?
C17 O6 C18 . . 116.0(2) ?
C20 O7 Er1 . . 95.47(13) ?
C10 O4 Er1 . . 90.66(14) ?
C12 O5 C11 . . 117.0(2) ?
O13 C30 O11 . . 126.2(2) ?
O13 C30 C29 . . 117.7(2) ?
O11 C30 C29 . . 116.2(2) ?
C40 N2 C41 . . 117.6(2) ?
C40 N2 Er1 . . 124.18(16) ?
C41 N2 Er1 . . 117.48(17) ?
C10 O3 Er1 . . 94.40(16) ?
C14 C19 C20 . . 118.0(2) ?
C14 C19 H19A . . 107.8 ?
C20 C19 H19A . . 107.8 ?
C14 C19 H19B . . 107.8 ?
C20 C19 H19B . . 107.8 ?
H19A C19 H19B . . 107.1 ?
C2 O1 C1 . . 117.9(3) ?
C31 N1 C42 . . 118.5(2) ?
C31 N1 Er1 . . 121.14(18) ?
C42 N1 Er1 . . 120.17(16) ?
N1 C31 C32 . . 122.7(3) ?
N1 C31 H31A . . 118.6 ?
C32 C31 H31A . . 118.6 ?
N2 C41 C37 . . 122.1(3) ?
N2 C41 C42 . . 118.3(2) ?
C37 C41 C42 . . 119.6(2) ?
O6 C17 C16 . . 124.7(2) ?
O6 C17 C12 . . 116.2(2) ?
C16 C17 C12 . . 119.1(2) ?
C17 C16 C15 . . 119.7(2) ?
C17 C16 H16A . . 120.1 ?
C15 C16 H16A . . 120.1 ?
C13 C12 O5 . . 125.2(2) ?
C13 C12 C17 . . 119.8(2) ?
O5 C12 C17 . . 115.0(2) ?
C25 C24 C23 . . 118.8(3) ?
C25 C24 C29 . . 119.6(2) ?
C23 C24 C29 . . 121.5(3) ?
C13 C14 C15 . . 117.4(2) ?
C13 C14 C19 . . 121.5(2) ?
C15 C14 C19 . . 121.1(2) ?
C6 C5 C4 . . 118.7(3) ?
C6 C5 C9 . . 119.9(3) ?
C4 C5 C9 . . 121.4(3) ?
C22 O9 C21 . . 118.5(3) ?
C12 C13 C14 . . 121.6(2) ?
C12 C13 H13A . . 119.2 ?
C14 C13 H13A . . 119.2 ?
C7 O2 C8 . . 118.1(3) ?
O2 C7 C6 . . 125.2(3) ?
O2 C7 C2 . . 115.6(3) ?
C6 C7 C2 . . 119.2(3) ?
C14 C15 C16 . . 122.0(2) ?
C14 C15 H15A . . 119.0 ?
C16 C15 H15A . . 119.0 ?
N2 C40 C39 . . 123.6(3) ?
N2 C40 H40A . . 118.2 ?
C39 C40 H40A . . 118.2 ?
C38 C37 C41 . . 118.1(3) ?
C38 C37 C36 . . 122.9(3) ?
C41 C37 C36 . . 119.0(3) ?
C27 O10 C28 . . 116.6(3) ?
O6 C18 H18A . . 109.5 ?
O6 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O6 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O10 C28 H28A . . 109.5 ?
O10 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O10 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O9 C22 C23 . . 125.4(3) ?
O9 C22 C27 . . 114.9(3) ?
C23 C22 C27 . . 119.7(3) ?
C30 C29 C24 . . 110.9(2) ?
C30 C29 H29A . . 109.5 ?
C24 C29 H29A . . 109.5 ?
C30 C29 H29B . . 109.5 ?
C24 C29 H29B . . 109.5 ?
H29A C29 H29B . . 108.1 ?
C5 C9 C10 . . 114.9(2) ?
C5 C9 H9A . . 108.5 ?
C10 C9 H9A . . 108.5 ?
C5 C9 H9B . . 108.5 ?
C10 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
N1 C42 C34 . . 121.8(3) ?
N1 C42 C41 . . 118.3(2) ?
C34 C42 C41 . . 119.9(3) ?
C5 C6 C7 . . 121.5(3) ?
C5 C6 H6A . . 119.3 ?
C7 C6 H6A . . 119.3 ?
C22 C23 C24 . . 121.1(3) ?
C22 C23 H23A . . 119.4 ?
C24 C23 H23A . . 119.4 ?
C38 C39 C40 . . 118.9(3) ?
C38 C39 H39A . . 120.6 ?
C40 C39 H39A . . 120.6 ?
O10 C27 C22 . . 116.1(3) ?
O10 C27 C26 . . 124.6(3) ?
C22 C27 C26 . . 119.3(3) ?
O1 C2 C3 . . 125.3(3) ?
O1 C2 C7 . . 114.9(3) ?
C3 C2 C7 . . 119.7(3) ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C24 C25 C26 . . 120.6(3) ?
C24 C25 H25A . . 119.7 ?
C26 C25 H25A . . 119.7 ?
C2 C3 C4 . . 120.3(3) ?
C2 C3 H3A . . 119.9 ?
C4 C3 H3A . . 119.9 ?
C39 C38 C37 . . 119.6(3) ?
C39 C38 H38A . . 120.2 ?
C37 C38 H38A . . 120.2 ?
C25 C26 C27 . . 120.5(3) ?
C25 C26 H26A . . 119.7 ?
C27 C26 H26A . . 119.7 ?
C32 C33 C34 . . 119.9(3) ?
C32 C33 H33A . . 120.1 ?
C34 C33 H33A . . 120.1 ?
C35 C36 C37 . . 121.1(3) ?
C35 C36 H36A . . 119.4 ?
C37 C36 H36A . . 119.4 ?
C3 C4 C5 . . 120.5(3) ?
C3 C4 H4A . . 119.7 ?
C5 C4 H4A . . 119.7 ?
C36 C35 C34 . . 121.7(3) ?
C36 C35 H35A . . 119.1 ?
C34 C35 H35A . . 119.1 ?
C33 C34 C42 . . 117.9(3) ?
C33 C34 C35 . . 123.6(3) ?
C42 C34 C35 . . 118.5(3) ?
O9 C21 H21A . . 109.5 ?
O9 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O9 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C33 C32 C31 . . 119.1(3) ?
C33 C32 H32A . . 120.4 ?
C31 C32 H32A . . 120.4 ?
O5 C11 H11A . . 109.5 ?
O5 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O5 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C30 O11 Er1 . 2_666 137.08(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 O8 2_666 2.3006(15) ?
Er1 O11 2_666 2.3220(16) ?
Er1 O13 . 2.3313(18) ?
Er1 O3 . 2.359(2) ?
Er1 O4 . 2.4494(17) ?
Er1 O7 . 2.4554(16) ?
Er1 O8 . 2.5020(18) ?
Er1 N1 . 2.5135(19) ?
Er1 N2 . 2.588(2) ?
Er1 C10 . 2.760(3) ?
Er1 C20 . 2.853(2) ?
Er1 Er1 2_666 3.8637(2) ?
C20 O7 . 1.238(3) ?
C20 O8 . 1.275(3) ?
C20 C19 . 1.504(4) ?
O13 C30 . 1.255(3) ?
O8 Er1 2_666 2.3006(15) ?
C10 O4 . 1.243(3) ?
C10 O3 . 1.263(3) ?
C10 C9 . 1.521(4) ?
O6 C17 . 1.367(3) ?
O6 C18 . 1.425(3) ?
O5 C12 . 1.368(3) ?
O5 C11 . 1.411(4) ?
C30 O11 . 1.261(3) ?
C30 C29 . 1.517(3) ?
N2 C40 . 1.322(3) ?
N2 C41 . 1.362(3) ?
C19 C14 . 1.507(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
O1 C2 . 1.370(3) ?
O1 C1 . 1.404(4) ?
N1 C31 . 1.322(4) ?
N1 C42 . 1.363(3) ?
C31 C32 . 1.402(4) ?
C31 H31A . 0.9300 ?
C41 C37 . 1.414(4) ?
C41 C42 . 1.427(4) ?
C17 C16 . 1.367(4) ?
C17 C12 . 1.402(3) ?
C16 C15 . 1.395(3) ?
C16 H16A . 0.9300 ?
C12 C13 . 1.378(3) ?
C24 C25 . 1.378(4) ?
C24 C23 . 1.386(4) ?
C24 C29 . 1.518(4) ?
C14 C13 . 1.385(4) ?
C14 C15 . 1.376(4) ?
C5 C6 . 1.381(4) ?
C5 C4 . 1.382(4) ?
C5 C9 . 1.502(4) ?
O9 C22 . 1.381(4) ?
O9 C21 . 1.382(5) ?
C13 H13A . 0.9300 ?
O2 C7 . 1.360(3) ?
O2 C8 . 1.418(4) ?
C7 C6 . 1.376(4) ?
C7 C2 . 1.395(4) ?
C15 H15A . 0.9300 ?
C40 C39 . 1.399(4) ?
C40 H40A . 0.9300 ?
C37 C38 . 1.388(5) ?
C37 C36 . 1.432(4) ?
O10 C27 . 1.361(4) ?
O10 C28 . 1.425(5) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C22 C23 . 1.389(4) ?
C22 C27 . 1.390(5) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C42 C34 . 1.409(3) ?
C6 H6A . 0.9300 ?
C23 H23A . 0.9300 ?
C39 C38 . 1.366(4) ?
C39 H39A . 0.9300 ?
C27 C26 . 1.382(4) ?
C2 C3 . 1.374(4) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C25 C26 . 1.391(4) ?
C25 H25A . 0.9300 ?
C3 C4 . 1.384(4) ?
C3 H3A . 0.9300 ?
C38 H38A . 0.9300 ?
C26 H26A . 0.9300 ?
C33 C32 . 1.359(5) ?
C33 C34 . 1.394(5) ?
C33 H33A . 0.9300 ?
C36 C35 . 1.331(5) ?
C36 H36A . 0.9300 ?
C4 H4A . 0.9300 ?
C35 C34 . 1.439(5) ?
C35 H35A . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C32 H32A . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
O11 Er1 2_666 2.3220(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1A O6 1_546 0.96 2.54 3.312(4) 137 y
C16 H16A O3 1_565 0.93 2.52 3.421(3) 163 y
C18 H18C O3 1_565 0.96 2.38 3.267(4) 153 y
C25 H25A O4 . 0.93 2.60 3.515(3) 169 ?
C28 H28A O1 2_657 0.96 2.48 3.353(6) 151 y
C28 H28A O2 2_657 0.96 2.44 3.220(5) 138 y
C33 H33A O7 2_566 0.93 2.37 3.218(3) 152 y
C31 H31A O4 . 0.93 2.51 2.953(3) 109 ?
C40 H40A O11 2_666 0.93 2.36 2.998(4) 125 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O8 Er1 N1 C31 2_666 . . . 15.8(3) ?
O11 Er1 N1 C31 2_666 . . . 166.0(2) ?
O13 Er1 N1 C31 . . . . -33.4(2) ?
O3 Er1 N1 C31 . . . . 98.9(2) ?
O4 Er1 N1 C31 . . . . 45.5(2) ?
O7 Er1 N1 C31 . . . . -113.9(2) ?
O8 Er1 N1 C31 . . . . -91.4(2) ?
N2 Er1 N1 C31 . . . . 176.0(2) ?
C10 Er1 N1 C31 . . . . 72.9(2) ?
C20 Er1 N1 C31 . . . . -104.0(2) ?
Er1 Er1 N1 C31 2_666 . . . -51.5(3) ?
O8 Er1 N1 C42 2_666 . . . -169.36(16) ?
O11 Er1 N1 C42 2_666 . . . -19.2(2) ?
O13 Er1 N1 C42 . . . . 141.41(19) ?
O3 Er1 N1 C42 . . . . -86.30(19) ?
O4 Er1 N1 C42 . . . . -139.6(2) ?
O7 Er1 N1 C42 . . . . 60.95(18) ?
O8 Er1 N1 C42 . . . . 83.4(2) ?
N2 Er1 N1 C42 . . . . -9.14(17) ?
C10 Er1 N1 C42 . . . . -112.2(2) ?
C20 Er1 N1 C42 . . . . 70.81(19) ?
Er1 Er1 N1 C42 2_666 . . . 123.31(17) ?
O8 Er1 N2 C40 2_666 . . . -25.0(3) ?
O11 Er1 N2 C40 2_666 . . . -6.8(2) ?
O13 Er1 N2 C40 . . . . 138.47(19) ?
O3 Er1 N2 C40 . . . . -88.8(2) ?
O4 Er1 N2 C40 . . . . -128.0(2) ?
O7 Er1 N2 C40 . . . . 93.5(2) ?
O8 Er1 N2 C40 . . . . 58.7(2) ?
N1 Er1 N2 C40 . . . . 179.9(2) ?
C10 Er1 N2 C40 . . . . -108.3(2) ?
C20 Er1 N2 C40 . . . . 75.9(2) ?
Er1 Er1 N2 C40 2_666 . . . 34.4(2) ?
O8 Er1 N2 C41 2_666 . . . 164.83(15) ?
O11 Er1 N2 C41 2_666 . . . -176.94(18) ?
O13 Er1 N2 C41 . . . . -31.7(2) ?
O3 Er1 N2 C41 . . . . 101.10(18) ?
O4 Er1 N2 C41 . . . . 61.84(18) ?
O7 Er1 N2 C41 . . . . -76.61(17) ?
O8 Er1 N2 C41 . . . . -111.39(17) ?
N1 Er1 N2 C41 . . . . 9.76(16) ?
C10 Er1 N2 C41 . . . . 81.55(18) ?
C20 Er1 N2 C41 . . . . -94.28(17) ?
Er1 Er1 N2 C41 2_666 . . . -135.71(15) ?
C1 O1 C2 C3 . . . . 4.7(5) ?
C1 O1 C2 C7 . . . . -174.7(3) ?
O8 Er1 O3 C10 2_666 . . . 73.48(15) ?
O11 Er1 O3 C10 2_666 . . . 149.04(15) ?
O13 Er1 O3 C10 . . . . 2.63(18) ?
O4 Er1 O3 C10 . . . . 1.36(13) ?
O7 Er1 O3 C10 . . . . -129.64(15) ?
O8 Er1 O3 C10 . . . . 127.95(15) ?
N1 Er1 O3 C10 . . . . -68.39(15) ?
N2 Er1 O3 C10 . . . . -133.14(16) ?
C20 Er1 O3 C10 . . . . -174.74(15) ?
Er1 Er1 O3 C10 2_666 . . . 92.64(14) ?
O1 C2 C3 C4 . . . . -178.3(3) ?
C7 C2 C3 C4 . . . . 1.1(5) ?
O8 Er1 O4 C10 2_666 . . . -101.61(14) ?
O11 Er1 O4 C10 2_666 . . . -40.67(16) ?
O13 Er1 O4 C10 . . . . 179.62(14) ?
O3 Er1 O4 C10 . . . . -1.38(13) ?
O7 Er1 O4 C10 . . . . 130.94(14) ?
O8 Er1 O4 C10 . . . . -141.74(13) ?
N1 Er1 O4 C10 . . . . 96.99(15) ?
N2 Er1 O4 C10 . . . . 48.17(15) ?
C20 Er1 O4 C10 . . . . 175.56(13) ?
Er1 Er1 O4 C10 2_666 . . . -118.54(13) ?
C2 C3 C4 C5 . . . . 0.0(5) ?
C3 C4 C5 C6 . . . . -1.2(5) ?
C3 C4 C5 C9 . . . . -179.5(3) ?
C4 C5 C6 C7 . . . . 1.5(4) ?
C9 C5 C6 C7 . . . . 179.8(3) ?
O8 Er1 O7 C20 2_666 . . . 12.45(18) ?
O11 Er1 O7 C20 2_666 . . . -62.67(16) ?
O13 Er1 O7 C20 . . . . 76.21(15) ?
O3 Er1 O7 C20 . . . . -139.21(15) ?
O4 Er1 O7 C20 . . . . 124.29(15) ?
O8 Er1 O7 C20 . . . . 0.55(14) ?
N1 Er1 O7 C20 . . . . 157.08(16) ?
N2 Er1 O7 C20 . . . . -135.51(17) ?
C10 Er1 O7 C20 . . . . 171.48(16) ?
Er1 Er1 O7 C20 2_666 . . . 6.38(15) ?
C8 O2 C7 C6 . . . . 8.8(5) ?
C8 O2 C7 C2 . . . . -172.4(3) ?
C5 C6 C7 O2 . . . . 178.3(3) ?
C5 C6 C7 C2 . . . . -0.5(4) ?
C3 C2 C7 O2 . . . . -179.7(3) ?
O1 C2 C7 O2 . . . . -0.3(4) ?
C3 C2 C7 C6 . . . . -0.8(4) ?
O1 C2 C7 C6 . . . . 178.6(3) ?
O8 Er1 O8 C20 2_666 . . . -170.25(18) ?
O11 Er1 O8 C20 2_666 . . . 109.53(15) ?
O13 Er1 O8 C20 . . . . -89.87(14) ?
O3 Er1 O8 C20 . . . . 131.40(15) ?
O4 Er1 O8 C20 . . . . -129.55(14) ?
O7 Er1 O8 C20 . . . . -0.53(13) ?
N1 Er1 O8 C20 . . . . -28.67(17) ?
N2 Er1 O8 C20 . . . . 41.05(15) ?
C10 Er1 O8 C20 . . . . -170.62(16) ?
Er1 Er1 O8 C20 2_666 . . . -170.25(18) ?
O8 Er1 O8 Er1 2_666 . . 2_666 0.0 ?
O11 Er1 O8 Er1 2_666 . . 2_666 -80.22(7) ?
O13 Er1 O8 Er1 . . . 2_666 80.38(7) ?
O3 Er1 O8 Er1 . . . 2_666 -58.36(14) ?
O4 Er1 O8 Er1 . . . 2_666 40.69(11) ?
O7 Er1 O8 Er1 . . . 2_666 169.72(11) ?
N1 Er1 O8 Er1 . . . 2_666 141.58(8) ?
N2 Er1 O8 Er1 . . . 2_666 -148.70(7) ?
C10 Er1 O8 Er1 . . . 2_666 -0.4(2) ?
C20 Er1 O8 Er1 . . . 2_666 170.25(18) ?
C6 C5 C9 C10 . . . . -104.0(3) ?
C4 C5 C9 C10 . . . . 74.2(4) ?
Er1 O4 C10 O3 . . . . 2.4(2) ?
Er1 O4 C10 C9 . . . . -178.5(2) ?
Er1 O3 C10 O4 . . . . -2.5(2) ?
Er1 O3 C10 C9 . . . . 178.3(2) ?
C5 C9 C10 O4 . . . . -7.7(4) ?
C5 C9 C10 O3 . . . . 171.4(3) ?
O8 Er1 C10 O4 2_666 . . . 73.06(14) ?
O11 Er1 C10 O4 2_666 . . . 146.40(13) ?
O13 Er1 C10 O4 . . . . -0.38(14) ?
O3 Er1 C10 O4 . . . . 177.6(2) ?
O7 Er1 C10 O4 . . . . -89.5(2) ?
O8 Er1 C10 O4 . . . . 73.4(2) ?
N1 Er1 C10 O4 . . . . -75.10(14) ?
N2 Er1 C10 O4 . . . . -137.01(14) ?
Er1 Er1 C10 O4 2_666 . . . 73.17(14) ?
O8 Er1 C10 O3 2_666 . . . -104.49(15) ?
O11 Er1 C10 O3 2_666 . . . -31.16(15) ?
O13 Er1 C10 O3 . . . . -177.93(14) ?
O4 Er1 C10 O3 . . . . -177.6(2) ?
O7 Er1 C10 O3 . . . . 92.9(2) ?
O8 Er1 C10 O3 . . . . -104.1(2) ?
N1 Er1 C10 O3 . . . . 107.35(16) ?
N2 Er1 C10 O3 . . . . 45.44(15) ?
Er1 Er1 C10 O3 2_666 . . . -104.38(14) ?
C11 O5 C12 C13 . . . . 13.9(4) ?
C11 O5 C12 C17 . . . . -167.2(3) ?
O8 Er1 O13 C30 2_666 . . . 22.5(2) ?
O11 Er1 O13 C30 2_666 . . . -25.5(3) ?
O3 Er1 O13 C30 . . . . 99.4(2) ?
O4 Er1 O13 C30 . . . . 100.5(2) ?
O7 Er1 O13 C30 . . . . -107.6(2) ?
O8 Er1 O13 C30 . . . . -53.9(2) ?
N1 Er1 O13 C30 . . . . 173.4(2) ?
N2 Er1 O13 C30 . . . . -149.1(2) ?
C10 Er1 O13 C30 . . . . 100.7(2) ?
C20 Er1 O13 C30 . . . . -81.7(2) ?
Er1 Er1 O13 C30 2_666 . . . -17.1(2) ?
O5 C12 C13 C14 . . . . -179.6(3) ?
C17 C12 C13 C14 . . . . 1.5(4) ?
C12 C13 C14 C15 . . . . 2.8(4) ?
C12 C13 C14 C19 . . . . -173.6(2) ?
C13 C14 C15 C16 . . . . -4.6(4) ?
C19 C14 C15 C16 . . . . 171.8(3) ?
C14 C15 C16 C17 . . . . 2.1(5) ?
C15 C16 C17 O6 . . . . -177.9(3) ?
C15 C16 C17 C12 . . . . 2.4(4) ?
C18 O6 C17 C16 . . . . 16.8(4) ?
C18 O6 C17 C12 . . . . -163.5(2) ?
O5 C12 C17 C16 . . . . 176.9(2) ?
C13 C12 C17 C16 . . . . -4.1(4) ?
O5 C12 C17 O6 . . . . -2.8(3) ?
C13 C12 C17 O6 . . . . 176.2(2) ?
C15 C14 C19 C20 . . . . 127.5(3) ?
C13 C14 C19 C20 . . . . -56.2(4) ?
Er1 O7 C20 O8 . . . . -1.0(2) ?
Er1 O7 C20 C19 . . . . 179.2(2) ?
Er1 O8 C20 O7 2_666 . . . -153.0(3) ?
Er1 O8 C20 O7 . . . . 1.0(2) ?
Er1 O8 C20 C19 2_666 . . . 26.8(6) ?
Er1 O8 C20 C19 . . . . -179.2(2) ?
Er1 O8 C20 Er1 2_666 . . . -154.0(4) ?
C14 C19 C20 O7 . . . . -8.8(4) ?
C14 C19 C20 O8 . . . . 171.4(2) ?
O8 Er1 C20 O7 2_666 . . . -169.60(15) ?
O11 Er1 C20 O7 2_666 . . . 116.40(15) ?
O13 Er1 C20 O7 . . . . -97.38(15) ?
O3 Er1 C20 O7 . . . . 80.5(2) ?
O4 Er1 C20 O7 . . . . -93.27(18) ?
O8 Er1 C20 O7 . . . . -179.0(2) ?
N1 Er1 C20 O7 . . . . -22.72(16) ?
N2 Er1 C20 O7 . . . . 40.19(15) ?
Er1 Er1 C20 O7 2_666 . . . -172.71(17) ?
O8 Er1 C20 O8 2_666 . . . 9.44(17) ?
O11 Er1 C20 O8 2_666 . . . -64.56(14) ?
O13 Er1 C20 O8 . . . . 81.66(14) ?
O3 Er1 C20 O8 . . . . -100.4(2) ?
O4 Er1 C20 O8 . . . . 85.76(18) ?
O7 Er1 C20 O8 . . . . 179.0(2) ?
N1 Er1 C20 O8 . . . . 156.31(14) ?
N2 Er1 C20 O8 . . . . -140.77(14) ?
Er1 Er1 C20 O8 2_666 . . . 6.33(12) ?
C21 O9 C22 C23 . . . . 7.2(6) ?
C21 O9 C22 C27 . . . . -172.6(4) ?
O9 C22 C23 C24 . . . . -179.8(3) ?
C27 C22 C23 C24 . . . . -0.1(5) ?
C22 C23 C24 C25 . . . . 0.5(4) ?
C22 C23 C24 C29 . . . . -179.7(3) ?
C23 C24 C25 C26 . . . . -0.4(4) ?
C29 C24 C25 C26 . . . . 179.9(3) ?
C24 C25 C26 C27 . . . . -0.3(5) ?
C28 O10 C27 C26 . . . . -0.4(5) ?
C28 O10 C27 C22 . . . . 178.9(3) ?
C25 C26 C27 O10 . . . . -180.0(3) ?
C25 C26 C27 C22 . . . . 0.8(5) ?
O9 C22 C27 O10 . . . . -0.1(4) ?
C23 C22 C27 O10 . . . . -179.9(3) ?
O9 C22 C27 C26 . . . . 179.2(3) ?
C23 C22 C27 C26 . . . . -0.6(5) ?
C25 C24 C29 C30 . . . . -48.6(3) ?
C23 C24 C29 C30 . . . . 131.7(3) ?
Er1 O13 C30 O11 . . . . 23.2(4) ?
Er1 O13 C30 C29 . . . . -154.82(18) ?
Er1 O11 C30 O13 2_666 . . . -9.5(4) ?
Er1 O11 C30 C29 2_666 . . . 168.52(17) ?
C24 C29 C30 O13 . . . . 103.7(3) ?
C24 C29 C30 O11 . . . . -74.5(3) ?
C42 N1 C31 C32 . . . . -0.7(4) ?
Er1 N1 C31 C32 . . . . 174.2(2) ?
N1 C31 C32 C33 . . . . -1.5(5) ?
C31 C32 C33 C34 . . . . 1.4(5) ?
C32 C33 C34 C42 . . . . 0.7(5) ?
C32 C33 C34 C35 . . . . -178.3(3) ?
C33 C34 C35 C36 . . . . -177.5(3) ?
C42 C34 C35 C36 . . . . 3.5(5) ?
C34 C35 C36 C37 . . . . 0.2(5) ?
C35 C36 C37 C38 . . . . 177.9(3) ?
C35 C36 C37 C41 . . . . -3.3(5) ?
C41 C37 C38 C39 . . . . -0.2(4) ?
C36 C37 C38 C39 . . . . 178.6(3) ?
C37 C38 C39 C40 . . . . -1.0(4) ?
C41 N2 C40 C39 . . . . -1.1(4) ?
Er1 N2 C40 C39 . . . . -171.2(2) ?
C38 C39 C40 N2 . . . . 1.7(5) ?
C40 N2 C41 C37 . . . . -0.1(4) ?
Er1 N2 C41 C37 . . . . 170.66(18) ?
C40 N2 C41 C42 . . . . 179.2(2) ?
Er1 N2 C41 C42 . . . . -10.0(3) ?
C38 C37 C41 N2 . . . . 0.8(4) ?
C36 C37 C41 N2 . . . . -178.1(3) ?
C38 C37 C41 C42 . . . . -178.5(2) ?
C36 C37 C41 C42 . . . . 2.6(4) ?
C31 N1 C42 C34 . . . . 3.0(4) ?
Er1 N1 C42 C34 . . . . -171.98(19) ?
C31 N1 C42 C41 . . . . -176.9(2) ?
Er1 N1 C42 C41 . . . . 8.1(3) ?
C33 C34 C42 N1 . . . . -3.0(4) ?
C35 C34 C42 N1 . . . . 176.1(3) ?
C33 C34 C42 C41 . . . . 176.9(3) ?
C35 C34 C42 C41 . . . . -4.0(4) ?
N2 C41 C42 N1 . . . . 1.6(3) ?
C37 C41 C42 N1 . . . . -179.1(2) ?
N2 C41 C42 C34 . . . . -178.3(2) ?
C37 C41 C42 C34 . . . . 1.0(4) ?
