#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230755.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230755
loop_
_publ_author_name
'Zhu, Hong-lin'
'Huang, Wen-xiang'
'Chang, Hai-sheng'
_publ_section_title
;
 Bis(μ-adamantane-1,3-dicarboxylato-κ⁴O¹,O^1'^:O³,O^3'^)bis[aqua(3-carboxyadamantane-1-carboxylato-κO¹)(1,10-phenanthroline-κ²N,N')erbium(III)]
 dihydrate
;
_journal_coeditor_code           JH2296
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m959
_journal_paper_doi               10.1107/S1600536811023075
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Er2 (C12 H14 O4)2 (C12 H15 O4)2 (C12 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C72 H78 Er2 N4 O18, 2(H2 O)'
_chemical_formula_sum            'C72 H82 Er2 N4 O20'
_chemical_formula_weight         1657.94
_chemical_name_systematic
;
Bis(μ-adamantane-1,3-dicarboxylato-
κ⁴O¹,O^1'^:O³,O^3'^)bis[aqua(3-
carboxyadamantane-1-carboxylato-κO¹)(1,10-
phenanthroline-κ²N,N')erbium(III)] dihydrate
;
_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                94.53(3)
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                92.22(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6164(17)
_cell_length_b                   13.579(3)
_cell_length_c                   14.560(3)
_cell_measurement_reflns_used    16743
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1685.8(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16743
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0298
_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)+(0.0268P)²+1.2992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                6761
_reflns_number_total             7645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2296.cif
_cod_data_source_block           I
_cod_database_code               2230755
_cod_database_fobs_code          2230755
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.854312(16) 0.436085(10) 0.306019(10) 0.02576(5) Uani d . 1 1 . .
O O1 0.8026(3) 0.4032(2) 0.45688(17) 0.0447(7) Uani d . 1 1 . .
O O2 0.6851(3) 0.30718(18) 0.34156(16) 0.0395(6) Uani d . 1 1 . .
C C1 0.7032(4) 0.3337(2) 0.4261(2) 0.0287(7) Uani d . 1 1 . .
C C2 0.6055(4) 0.2855(2) 0.4926(2) 0.0283(6) Uani d . 1 1 . .
C C3 0.4990(4) 0.1997(2) 0.4425(2) 0.0348(8) Uani d . 1 1 . .
H H3A 0.4298 0.2238 0.3929 0.042 Uiso calc R 1 1 . .
H H3B 0.5619 0.1498 0.4156 0.042 Uiso calc R 1 1 . .
C C4 0.4028(5) 0.1547(2) 0.5124(3) 0.0425(9) Uani d . 1 1 . .
H H4A 0.3359 0.0995 0.4807 0.051 Uiso calc R 1 1 . .
C C5 0.5110(5) 0.1166(3) 0.5897(3) 0.0540(11) Uani d . 1 1 . .
H H5A 0.5749 0.0664 0.5642 0.065 Uiso calc R 1 1 . .
H H5B 0.4499 0.0869 0.6333 0.065 Uiso calc R 1 1 . .
C C6 0.6162(5) 0.2030(3) 0.6399(3) 0.0426(9) Uani d . 1 1 . .
H H6A 0.6857 0.1784 0.6900 0.051 Uiso calc R 1 1 . .
C C7 0.7134(4) 0.2479(3) 0.5719(3) 0.0371(8) Uani d . 1 1 . .
H H7A 0.7796 0.1986 0.5471 0.044 Uiso calc R 1 1 . .
H H7B 0.7802 0.3022 0.6034 0.044 Uiso calc R 1 1 . .
C C8 0.5023(4) 0.3646(2) 0.5333(2) 0.0261(6) Uani d . 1 1 . .
H H8A 0.5679 0.4198 0.5642 0.031 Uiso calc R 1 1 . .
H H8B 0.4338 0.3892 0.4837 0.031 Uiso calc R 1 1 . .
C C9 0.3001(4) 0.2325(2) 0.5525(3) 0.0378(8) Uani d . 1 1 . .
H H9A 0.2371 0.2034 0.5955 0.045 Uiso calc R 1 1 . .
H H9B 0.2302 0.2561 0.5029 0.045 Uiso calc R 1 1 . .
C C10 0.5148(4) 0.2816(3) 0.6807(3) 0.0388(8) Uani d . 1 1 . .
H H10A 0.4547 0.2534 0.7256 0.047 Uiso calc R 1 1 . .
H H10B 0.5811 0.3361 0.7123 0.047 Uiso calc R 1 1 . .
C C11 0.4039(4) 0.3195(2) 0.6031(2) 0.0289(7) Uani d . 1 1 . .
C C12 0.3065(4) 0.4003(2) 0.6422(2) 0.0314(7) Uani d . 1 1 . .
O O3 0.1614(3) 0.39715(18) 0.6249(2) 0.0431(6) Uani d . 1 1 . .
O O4 0.3746(3) 0.47357(17) 0.69327(19) 0.0409(6) Uani d . 1 1 . .
O O5 1.0009(3) 0.32069(17) 0.25012(19) 0.0390(6) Uani d . 1 1 . .
O O6 1.2280(3) 0.2688(2) 0.2129(3) 0.0664(10) Uani d . 1 1 . .
C C13 1.0941(4) 0.2530(2) 0.2328(3) 0.0352(7) Uani d . 1 1 . .
C C14 1.0322(4) 0.1460(2) 0.2345(3) 0.0334(7) Uani d . 1 1 . .
C C15 0.8883(4) 0.1286(2) 0.1626(3) 0.0356(8) Uani d . 1 1 . .
H H15A 0.9174 0.1394 0.1016 0.043 Uiso calc R 1 1 . .
H H15B 0.8103 0.1754 0.1769 0.043 Uiso calc R 1 1 . .
C C16 0.8190(5) 0.0223(3) 0.1624(3) 0.0438(9) Uani d . 1 1 A .
C C17 0.7737(5) 0.0062(3) 0.2584(3) 0.0518(10) Uani d . 1 1 . .
H H17A 0.6951 0.0520 0.2739 0.062 Uiso calc R 1 1 . .
H H17B 0.7297 -0.0605 0.2588 0.062 Uiso calc R 1 1 . .
C C18 0.9169(5) 0.0224(3) 0.3297(3) 0.0540(11) Uani d . 1 1 . .
H H18A 0.8866 0.0116 0.3912 0.065 Uiso calc R 1 1 . .
C C19 0.9834(5) 0.1288(3) 0.3303(3) 0.0438(9) Uani d . 1 1 . .
H H19A 0.9051 0.1748 0.3456 0.053 Uiso calc R 1 1 . .
H H19B 1.0732 0.1401 0.3769 0.053 Uiso calc R 1 1 . .
C C20 1.1548(4) 0.0721(2) 0.2106(3) 0.0434(9) Uani d . 1 1 . .
H H20A 1.2469 0.0826 0.2556 0.052 Uiso calc R 1 1 . .
H H20B 1.1855 0.0822 0.1498 0.052 Uiso calc R 1 1 . .
C C21 1.0402(6) -0.0498(3) 0.3064(4) 0.0630(13) Uani d . 1 1 . .
H H21A 1.1311 -0.0395 0.3523 0.076 Uiso calc R 1 1 . .
H H21B 0.9988 -0.1172 0.3074 0.076 Uiso calc R 1 1 . .
C C22 1.0864(5) -0.0340(3) 0.2113(3) 0.0536(11) Uani d . 1 1 . .
H H22A 1.1653 -0.0809 0.1962 0.064 Uiso calc R 1 1 . .
C C23 0.9438(5) -0.0501(3) 0.1385(3) 0.0527(11) Uani d . 1 1 . .
H H23A 0.9015 -0.1175 0.1370 0.063 Uiso calc R 1 1 . .
H H23B 0.9741 -0.0395 0.0777 0.063 Uiso calc R 1 1 . .
C C24 0.6791(5) 0.0091(3) 0.0904(3) 0.0540(11) Uani d . 1 1 . .
O O7A 0.542(3) 0.0103(12) 0.1176(19) 0.105(5) Uani d P 0.50 1 A 1
O O8A 0.705(5) 0.037(5) 0.020(3) 0.127(6) Uani d P 0.50 1 A 1
O O7B 0.562(3) -0.0412(12) 0.1035(19) 0.105(5) Uani d P 0.50 1 A 2
O O8B 0.687(5) 0.014(5) 0.000(3) 0.127(6) Uani d P 0.50 1 A 2
H H81 0.6139 0.0253 -0.0385 0.153 Uiso d . 1 1 . .
N N1 0.9027(4) 0.5395(2) 0.1781(2) 0.0382(7) Uani d . 1 1 . .
C C25 1.0004(5) 0.6182(3) 0.1918(3) 0.0511(10) Uani d . 1 1 . .
H H25A 1.0530 0.6341 0.2508 0.061 Uiso calc R 1 1 . .
C C26 1.0279(6) 0.6785(3) 0.1210(4) 0.0625(13) Uani d . 1 1 . .
H H26A 1.0967 0.7337 0.1331 0.075 Uiso calc R 1 1 . .
C C27 0.9532(6) 0.6557(3) 0.0348(4) 0.0668(14) Uani d . 1 1 . .
H H27A 0.9709 0.6948 -0.0129 0.080 Uiso calc R 1 1 . .
C C28 0.8494(5) 0.5730(3) 0.0178(3) 0.0510(10) Uani d . 1 1 . .
C C29 0.8251(4) 0.5169(3) 0.0924(3) 0.0388(8) Uani d . 1 1 . .
C C30 0.7153(4) 0.4327(3) 0.0783(2) 0.0378(8) Uani d . 1 1 . .
C C31 0.7663(6) 0.5436(4) -0.0716(3) 0.0634(13) Uani d . 1 1 . .
H H31A 0.7833 0.5796 -0.1217 0.076 Uiso calc R 1 1 . .
C C32 0.6651(6) 0.4659(4) -0.0844(3) 0.0640(13) Uani d . 1 1 . .
H H32A 0.6127 0.4492 -0.1432 0.077 Uiso calc R 1 1 . .
C C33 0.6346(5) 0.4071(3) -0.0103(3) 0.0496(10) Uani d . 1 1 . .
C C34 0.5274(6) 0.3257(3) -0.0201(3) 0.0592(12) Uani d . 1 1 . .
H H34A 0.4745 0.3050 -0.0780 0.071 Uiso calc R 1 1 . .
C C35 0.5011(5) 0.2774(3) 0.0544(3) 0.0525(10) Uani d . 1 1 . .
H H35A 0.4282 0.2243 0.0488 0.063 Uiso calc R 1 1 . .
C C36 0.5851(4) 0.3083(3) 0.1406(3) 0.0402(8) Uani d . 1 1 . .
H H36A 0.5657 0.2747 0.1917 0.048 Uiso calc R 1 1 . .
N N2 0.6905(3) 0.3827(2) 0.1527(2) 0.0338(6) Uani d . 1 1 . .
O O9 1.0952(3) 0.4876(2) 0.37803(19) 0.0491(7) Uani d . 1 1 . .
H H91 1.1783 0.4627 0.3623 0.059 Uiso d . 1 1 . .
H H92 1.1200 0.5139 0.4333 0.059 Uiso d . 1 1 . .
O O10 1.3385(3) 0.4392(3) 0.3024(2) 0.0754(12) Uani d . 1 1 . .
H H101 1.3302 0.3787 0.2822 0.090 Uiso d . 1 1 . .
H H102 1.4354 0.4554 0.3092 0.090 Uiso d . 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Er O9 . . 78.78(9) ?
O5 Er O2 . . 87.54(9) ?
O9 Er O2 . . 128.70(11) ?
O5 Er O1 . . 109.70(10) ?
O9 Er O1 . . 83.85(10) ?
O2 Er O1 . . 54.79(8) ?
O5 Er O4 . 2_666 154.07(9) ?
O9 Er O4 . 2_666 125.76(9) ?
O2 Er O4 . 2_666 82.43(9) ?
O1 Er O4 . 2_666 83.74(10) ?
O5 Er O3 . 2_666 148.03(8) ?
O9 Er O3 . 2_666 71.80(9) ?
O2 Er O3 . 2_666 120.65(9) ?
O1 Er O3 . 2_666 79.70(10) ?
O4 Er O3 2_666 2_666 54.06(8) ?
O5 Er N1 . . 90.47(10) ?
O9 Er N1 . . 88.61(11) ?
O2 Er N1 . . 141.19(10) ?
O1 Er N1 . . 156.51(10) ?
O4 Er N1 2_666 . 82.73(10) ?
O3 Er N1 2_666 . 76.82(10) ?
O5 Er N2 . . 79.96(10) ?
O9 Er N2 . . 146.34(10) ?
O2 Er N2 . . 75.75(9) ?
O1 Er N2 . . 128.10(9) ?
O4 Er N2 2_666 . 74.42(9) ?
O3 Er N2 2_666 . 119.14(10) ?
N1 Er N2 . . 65.76(10) ?
O5 Er C1 . . 100.85(10) ?
O9 Er C1 . . 108.07(11) ?
O2 Er C1 . . 27.15(9) ?
O1 Er C1 . . 27.72(9) ?
O4 Er C1 2_666 . 80.62(10) ?
O3 Er C1 2_666 . 99.93(9) ?
N1 Er C1 . . 161.29(10) ?
N2 Er C1 . . 101.33(10) ?
O5 Er C12 . 2_666 170.85(9) ?
O9 Er C12 . 2_666 98.32(10) ?
O2 Er C12 . 2_666 100.90(9) ?
O1 Er C12 . 2_666 78.40(10) ?
O4 Er C12 2_666 2_666 27.44(9) ?
O3 Er C12 2_666 2_666 26.80(9) ?
N1 Er C12 . 2_666 80.75(10) ?
N2 Er C12 . 2_666 98.56(10) ?
C1 Er C12 . 2_666 88.30(10) ?
C1 O1 Er . . 92.4(2) ?
C1 O2 Er . . 93.07(19) ?
O2 C1 O1 . . 119.4(3) ?
O2 C1 C2 . . 121.0(3) ?
O1 C1 C2 . . 119.6(3) ?
O2 C1 Er . . 59.78(17) ?
O1 C1 Er . . 59.92(17) ?
C2 C1 Er . . 173.5(2) ?
C1 C2 C7 . . 109.6(3) ?
C1 C2 C3 . . 111.3(3) ?
C7 C2 C3 . . 110.0(3) ?
C1 C2 C8 . . 108.1(2) ?
C7 C2 C8 . . 109.0(3) ?
C3 C2 C8 . . 108.8(3) ?
C4 C3 C2 . . 109.0(3) ?
C4 C3 H3A . . 109.9 ?
C2 C3 H3A . . 109.9 ?
C4 C3 H3B . . 109.9 ?
C2 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
C5 C4 C9 . . 110.0(3) ?
C5 C4 C3 . . 109.9(3) ?
C9 C4 C3 . . 109.8(3) ?
C5 C4 H4A . . 109.1 ?
C9 C4 H4A . . 109.1 ?
C3 C4 H4A . . 109.1 ?
C4 C5 C6 . . 109.4(3) ?
C4 C5 H5A . . 109.8 ?
C6 C5 H5A . . 109.8 ?
C4 C5 H5B . . 109.8 ?
C6 C5 H5B . . 109.8 ?
H5A C5 H5B . . 108.3 ?
C7 C6 C10 . . 109.6(3) ?
C7 C6 C5 . . 109.6(3) ?
C10 C6 C5 . . 109.6(3) ?
C7 C6 H6A . . 109.3 ?
C10 C6 H6A . . 109.3 ?
C5 C6 H6A . . 109.3 ?
C6 C7 C2 . . 109.7(3) ?
C6 C7 H7A . . 109.7 ?
C2 C7 H7A . . 109.7 ?
C6 C7 H7B . . 109.7 ?
C2 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
C11 C8 C2 . . 109.9(2) ?
C11 C8 H8A . . 109.7 ?
C2 C8 H8A . . 109.7 ?
C11 C8 H8B . . 109.7 ?
C2 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C4 C9 C11 . . 109.6(3) ?
C4 C9 H9A . . 109.8 ?
C11 C9 H9A . . 109.8 ?
C4 C9 H9B . . 109.8 ?
C11 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.2 ?
C11 C10 C6 . . 109.8(3) ?
C11 C10 H10A . . 109.7 ?
C6 C10 H10A . . 109.7 ?
C11 C10 H10B . . 109.7 ?
C6 C10 H10B . . 109.7 ?
H10A C10 H10B . . 108.2 ?
C12 C11 C10 . . 110.4(3) ?
C12 C11 C9 . . 111.6(3) ?
C10 C11 C9 . . 109.5(3) ?
C12 C11 C8 . . 107.9(2) ?
C10 C11 C8 . . 108.6(3) ?
C9 C11 C8 . . 108.8(3) ?
O3 C12 O4 . . 119.0(3) ?
O3 C12 C11 . . 121.5(3) ?
O4 C12 C11 . . 119.4(3) ?
O3 C12 Er . 2_666 61.06(17) ?
O4 C12 Er . 2_666 58.57(16) ?
C11 C12 Er . 2_666 171.5(2) ?
C12 O3 Er . 2_666 92.14(19) ?
C12 O4 Er . 2_666 94.0(2) ?
C13 O5 Er . . 169.9(3) ?
O6 C13 O5 . . 124.0(3) ?
O6 C13 C14 . . 119.1(3) ?
O5 C13 C14 . . 116.9(3) ?
C15 C14 C13 . . 108.1(3) ?
C15 C14 C19 . . 108.6(3) ?
C13 C14 C19 . . 110.3(3) ?
C15 C14 C20 . . 108.9(3) ?
C13 C14 C20 . . 111.6(3) ?
C19 C14 C20 . . 109.2(3) ?
C14 C15 C16 . . 110.4(3) ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C24 C16 C17 . . 111.2(3) ?
C24 C16 C23 . . 110.3(3) ?
C17 C16 C23 . . 109.4(4) ?
C24 C16 C15 . . 108.2(3) ?
C17 C16 C15 . . 109.1(3) ?
C23 C16 C15 . . 108.6(3) ?
C18 C17 C16 . . 109.8(3) ?
C18 C17 H17A . . 109.7 ?
C16 C17 H17A . . 109.7 ?
C18 C17 H17B . . 109.7 ?
C16 C17 H17B . . 109.7 ?
H17A C17 H17B . . 108.2 ?
C17 C18 C21 . . 110.0(4) ?
C17 C18 C19 . . 109.4(4) ?
C21 C18 C19 . . 109.8(4) ?
C17 C18 H18A . . 109.2 ?
C21 C18 H18A . . 109.2 ?
C19 C18 H18A . . 109.2 ?
C14 C19 C18 . . 109.5(3) ?
C14 C19 H19A . . 109.8 ?
C18 C19 H19A . . 109.8 ?
C14 C19 H19B . . 109.8 ?
C18 C19 H19B . . 109.8 ?
H19A C19 H19B . . 108.2 ?
C14 C20 C22 . . 109.7(3) ?
C14 C20 H20A . . 109.7 ?
C22 C20 H20A . . 109.7 ?
C14 C20 H20B . . 109.7 ?
C22 C20 H20B . . 109.7 ?
H20A C20 H20B . . 108.2 ?
C22 C21 C18 . . 109.4(4) ?
C22 C21 H21A . . 109.8 ?
C18 C21 H21A . . 109.8 ?
C22 C21 H21B . . 109.8 ?
C18 C21 H21B . . 109.8 ?
H21A C21 H21B . . 108.2 ?
C21 C22 C23 . . 110.2(4) ?
C21 C22 C20 . . 109.6(4) ?
C23 C22 C20 . . 109.0(3) ?
C21 C22 H22A . . 109.4 ?
C23 C22 H22A . . 109.4 ?
C20 C22 H22A . . 109.4 ?
C22 C23 C16 . . 109.6(3) ?
C22 C23 H23A . . 109.8 ?
C16 C23 H23A . . 109.8 ?
C22 C23 H23B . . 109.8 ?
C16 C23 H23B . . 109.8 ?
H23A C23 H23B . . 108.2 ?
O8A C24 O7B . . 126(2) ?
O8A C24 O7A . . 122(3) ?
O7B C24 O7A . . 34.3(12) ?
O8A C24 O8B . . 18(5) ?
O7B C24 O8B . . 111(2) ?
O7A C24 O8B . . 117(2) ?
O8A C24 C16 . . 112.4(18) ?
O7B C24 C16 . . 120.9(13) ?
O7A C24 C16 . . 118.4(12) ?
O8B C24 C16 . . 123.7(19) ?
C24 O8A H81 . . 118.2 ?
C24 O8B H81 . . 126.2 ?
C25 N1 C29 . . 118.7(3) ?
C25 N1 Er . . 121.6(3) ?
C29 N1 Er . . 119.8(2) ?
N1 C25 C26 . . 122.6(5) ?
N1 C25 H25A . . 118.7 ?
C26 C25 H25A . . 118.7 ?
C27 C26 C25 . . 119.2(4) ?
C27 C26 H26A . . 120.4 ?
C25 C26 H26A . . 120.4 ?
C26 C27 C28 . . 119.8(4) ?
C26 C27 H27A . . 120.1 ?
C28 C27 H27A . . 120.1 ?
C27 C28 C29 . . 118.0(4) ?
C27 C28 C31 . . 123.1(4) ?
C29 C28 C31 . . 118.9(4) ?
N1 C29 C28 . . 121.8(4) ?
N1 C29 C30 . . 118.6(3) ?
C28 C29 C30 . . 119.7(4) ?
N2 C30 C33 . . 122.3(4) ?
N2 C30 C29 . . 118.0(3) ?
C33 C30 C29 . . 119.7(4) ?
C32 C31 C28 . . 121.3(4) ?
C32 C31 H31A . . 119.4 ?
C28 C31 H31A . . 119.4 ?
C31 C32 C33 . . 122.0(4) ?
C31 C32 H32A . . 119.0 ?
C33 C32 H32A . . 119.0 ?
C34 C33 C30 . . 117.5(4) ?
C34 C33 C32 . . 124.0(4) ?
C30 C33 C32 . . 118.5(4) ?
C35 C34 C33 . . 119.9(4) ?
C35 C34 H34A . . 120.0 ?
C33 C34 H34A . . 120.0 ?
C34 C35 C36 . . 119.1(4) ?
C34 C35 H35A . . 120.5 ?
C36 C35 H35A . . 120.5 ?
N2 C36 C35 . . 123.2(4) ?
N2 C36 H36A . . 118.4 ?
C35 C36 H36A . . 118.4 ?
C36 N2 C30 . . 118.0(3) ?
C36 N2 Er . . 124.2(2) ?
C30 N2 Er . . 117.8(2) ?
Er O9 H91 . . 122.1 ?
Er O9 H92 . . 128.7 ?
H91 O9 H92 . . 105.2 ?
H101 O10 H102 . . 106.4 ?
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
Er O5 . 2.212(2) ?
Er O9 . 2.277(3) ?
Er O2 . 2.360(2) ?
Er O1 . 2.362(3) ?
Er O4 2_666 2.363(2) ?
Er O3 2_666 2.419(2) ?
Er N1 . 2.480(3) ?
Er N2 . 2.543(3) ?
Er C1 . 2.727(3) ?
Er C12 2_666 2.763(3) ?
O1 C1 . 1.270(4) ?
O2 C1 . 1.246(4) ?
C1 C2 . 1.520(4) ?
C2 C7 . 1.533(5) ?
C2 C3 . 1.539(4) ?
C2 C8 . 1.544(4) ?
C3 C4 . 1.530(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.517(6) ?
C4 C9 . 1.526(5) ?
C4 H4A . 0.9800 ?
C5 C6 . 1.538(6) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.515(5) ?
C6 C10 . 1.531(5) ?
C6 H6A . 0.9800 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C11 . 1.541(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C11 . 1.541(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.532(5) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.520(4) ?
C12 O3 . 1.246(4) ?
C12 O4 . 1.276(4) ?
C12 Er 2_666 2.763(3) ?
O3 Er 2_666 2.419(2) ?
O4 Er 2_666 2.363(2) ?
O5 C13 . 1.272(4) ?
O6 C13 . 1.236(4) ?
C13 C14 . 1.530(4) ?
C14 C15 . 1.529(5) ?
C14 C19 . 1.533(5) ?
C14 C20 . 1.534(5) ?
C15 C16 . 1.541(5) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C24 . 1.503(6) ?
C16 C17 . 1.521(6) ?
C16 C23 . 1.534(6) ?
C17 C18 . 1.519(6) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C21 . 1.521(7) ?
C18 C19 . 1.532(5) ?
C18 H18A . 0.9800 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C22 . 1.537(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.512(7) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.529(6) ?
C22 H22A . 0.9800 ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 O8A . 1.16(6) ?
C24 O7B . 1.23(3) ?
C24 O7A . 1.29(3) ?
C24 O8B . 1.33(5) ?
O8A H81 . 1.0865 ?
O8B H81 . 0.8244 ?
N1 C25 . 1.323(5) ?
N1 C29 . 1.356(5) ?
C25 C26 . 1.401(6) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.353(8) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.396(7) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.405(5) ?
C28 C31 . 1.434(7) ?
C29 C30 . 1.442(5) ?
C30 N2 . 1.356(5) ?
C30 C33 . 1.407(5) ?
C31 C32 . 1.330(7) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.433(6) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.401(7) ?
C34 C35 . 1.347(7) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.402(5) ?
C35 H35A . 0.9300 ?
C36 N2 . 1.320(5) ?
C36 H36A . 0.9300 ?
O9 H91 . 0.8498 ?
O9 H92 . 0.8558 ?
O10 H101 . 0.8480 ?
O10 H102 . 0.8481 ?
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
O9 H91 O10 . 0.85 1.74 2.558(4) 161.1
O9 H92 O1 2_766 0.86 1.92 2.760(4) 166.7
O10 H101 O6 . 0.85 1.87 2.653(4) 153.6
O10 H102 O4 2_766 0.85 1.87 2.692(4) 161.8
