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#$Date: 2022-11-16 11:19:24 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106112.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_8106112
loop_
_publ_author_name
'Zhang, Fang'
'Huang, Fang'
'Huang, Xiaodong'
'Lu, Yanhua'
'Chen, Qifan'
'Liu, Fei'
_publ_section_title
;
 The crystal structure of
 hexaaqua-bis(μ2-3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-κ2
 O:O′)-tetrakis(3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-\kO)dierbium(III)
 octahydrate, C60H76N18O32Er2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              243
_journal_page_last               245
_journal_paper_doi               10.1515/ncrs-2017-0242
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety
;
 'C60 H60 Er2 N18 O24, 8(H2 O)'
;
_chemical_formula_sum            'C60 H76 Er2 N18 O32'
_chemical_formula_weight         1895.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.398(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5441(4)
_cell_length_b                   31.1092(9)
_cell_length_c                   12.0993(4)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.02
_cell_volume                     3614.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)[9]'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)[10]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.6481
_exptl_absorpt_correction_T_min  0.3635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
'calc w=1/[σ²(Fo²)+(0.0155P)²+7.1933P] where P=(Fo²+2Fc²)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                6216
_reflns_number_total             7077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0242_suppl.cif
_cod_data_source_block           exp_266_109
_cod_database_code               8106112
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.9145(5) 0.56796(14) 0.5526(4) 0.0247(10) Uani 1 1 d . . .
C1B C 0.4908(5) 0.46657(13) 0.1819(4) 0.0256(10) Uani 1 1 d . . .
C1C C 0.3815(5) 0.56878(15) 0.4769(4) 0.0313(11) Uani 1 1 d . . .
C2A C 1.0281(5) 0.60085(15) 0.5793(4) 0.0340(11) Uani 1 1 d . . .
H2A1 H 0.9857 0.6291 0.5589 0.041 Uiso 1 1 calc R . .
H2A2 H 1.0755 0.5953 0.5270 0.041 Uiso 1 1 calc R . .
C2B C 0.3527(5) 0.44697(16) 0.0981(5) 0.0370(12) Uani 1 1 d . . .
H2B1 H 0.2994 0.4685 0.0392 0.044 Uiso 1 1 calc R . .
H2B2 H 0.3010 0.4396 0.1457 0.044 Uiso 1 1 calc R . .
C2C C 0.3937(6) 0.61668(17) 0.4493(5) 0.0480(14) Uani 1 1 d . . .
H2C1 H 0.3720 0.6346 0.5048 0.058 Uiso 1 1 calc R . .
H2C2 H 0.4881 0.6230 0.4599 0.058 Uiso 1 1 calc R . .
C3A C 1.1352(5) 0.60152(15) 0.7098(5) 0.0396(13) Uani 1 1 d . . .
H3A1 H 1.1020 0.5838 0.7585 0.048 Uiso 1 1 calc R . .
H3A2 H 1.2211 0.5889 0.7138 0.048 Uiso 1 1 calc R . .
C3B C 0.3645(5) 0.40694(16) 0.0302(4) 0.0384(12) Uani 1 1 d . . .
H3B1 H 0.2727 0.3996 -0.0305 0.046 Uiso 1 1 calc R . .
H3B2 H 0.4230 0.4135 -0.0119 0.046 Uiso 1 1 calc R . .
C3C C 0.2962(7) 0.62563(18) 0.3241(6) 0.0558(16) Uani 1 1 d . . .
H3C1 H 0.2035 0.6170 0.3134 0.067 Uiso 1 1 calc R . .
H3C2 H 0.3219 0.6084 0.2697 0.067 Uiso 1 1 calc R . .
C4A C 1.1646(5) 0.64523(15) 0.7625(4) 0.0307(11) Uani 1 1 d . . .
C4B C 0.4225(5) 0.36937(16) 0.1084(4) 0.0316(11) Uani 1 1 d . . .
C4C C 0.2932(6) 0.67274(16) 0.2895(6) 0.0423(13) Uani 1 1 d . . .
C5A C 1.1782(4) 0.70986(14) 0.8090(4) 0.0271(10) Uani 1 1 d . . .
C5B C 0.4891(5) 0.30881(15) 0.1857(4) 0.0303(11) Uani 1 1 d . . .
C5C C 0.2995(5) 0.73899(16) 0.2729(5) 0.0343(12) Uani 1 1 d . . .
C6A C 1.1528(4) 0.75669(14) 0.8009(4) 0.0259(10) Uani 1 1 d . . .
C6B C 0.5043(5) 0.26220(16) 0.1961(5) 0.0322(11) Uani 1 1 d . . .
C6C C 0.3305(5) 0.78504(15) 0.2995(5) 0.0318(11) Uani 1 1 d . . .
C7A C 1.2204(5) 0.78305(15) 0.9011(4) 0.0325(11) Uani 1 1 d . . .
H7A H 1.2802 0.7715 0.9753 0.039 Uiso 1 1 calc R . .
C7B C 0.4358(5) 0.23645(16) 0.0962(5) 0.0401(12) Uani 1 1 d . . .
H7B H 0.3778 0.2486 0.0222 0.048 Uiso 1 1 calc R . .
C7C C 0.4314(5) 0.79821(17) 0.4085(5) 0.0414(13) Uani 1 1 d . . .
H7C H 0.4809 0.7783 0.4682 0.050 Uiso 1 1 calc R . .
C8A C 1.1965(5) 0.82646(15) 0.8875(5) 0.0349(11) Uani 1 1 d . . .
H8A H 1.2424 0.8440 0.9545 0.042 Uiso 1 1 calc R . .
C8B C 0.4543(6) 0.19258(18) 0.1071(6) 0.0503(15) Uani 1 1 d . . .
H8B H 0.4065 0.1756 0.0392 0.060 Uiso 1 1 calc R . .
C8C C 0.4575(6) 0.84132(19) 0.4271(5) 0.0500(14) Uani 1 1 d . . .
H8C H 0.5260 0.8499 0.5015 0.060 Uiso 1 1 calc R . .
C9A C 1.0459(5) 0.81963(16) 0.6906(5) 0.0355(11) Uani 1 1 d . . .
H9A H 0.9848 0.8321 0.6183 0.043 Uiso 1 1 calc R . .
C9B C 0.6023(6) 0.1981(2) 0.3045(6) 0.0517(15) Uani 1 1 d . . .
H9B H 0.6612 0.1852 0.3768 0.062 Uiso 1 1 calc R . .
C9C C 0.2942(6) 0.85876(16) 0.2424(5) 0.0426(13) Uani 1 1 d . . .
H9C H 0.2465 0.8795 0.1847 0.051 Uiso 1 1 calc R . .
C10A C 1.0631(5) 0.77542(15) 0.6939(4) 0.0315(11) Uani 1 1 d . . .
H10A H 1.0151 0.7588 0.6254 0.038 Uiso 1 1 calc R . .
C10B C 0.5893(5) 0.24221(18) 0.3034(5) 0.0446(13) Uani 1 1 d . . .
H10B H 0.6366 0.2582 0.3734 0.054 Uiso 1 1 calc R . .
C10C C 0.2593(5) 0.81624(15) 0.2148(5) 0.0361(12) Uani 1 1 d . . .
H10C H 0.1890 0.8086 0.1405 0.043 Uiso 1 1 calc R . .
Er1 Er 0.66356(2) 0.517714(6) 0.448817(19) 0.02577(7) Uani 1 1 d . . .
N1A N 1.2701(4) 0.69256(12) 0.9072(4) 0.0354(10) Uani 1 1 d . . .
N1B N 0.5563(4) 0.33476(14) 0.2750(4) 0.0393(10) Uani 1 1 d . . .
N1C N 0.2221(5) 0.72612(14) 0.1648(5) 0.0483(12) Uani 1 1 d . . .
N2A N 1.1107(4) 0.68175(12) 0.7160(4) 0.0302(9) Uani 1 1 d . . .
N2B N 0.4041(4) 0.32905(12) 0.0798(4) 0.0306(9) Uani 1 1 d . . .
N2C N 0.3491(5) 0.70596(15) 0.3572(4) 0.0456(11) Uani 1 1 d . . .
N3A N 1.1114(4) 0.84504(13) 0.7842(4) 0.0360(10) Uani 1 1 d . . .
N3B N 0.5369(5) 0.17316(15) 0.2098(5) 0.0520(13) Uani 1 1 d . . .
N3C N 0.3929(5) 0.87161(14) 0.3476(4) 0.0469(12) Uani 1 1 d . . .
O1 O 0.7283(3) 0.52209(11) 0.6601(3) 0.0390(8) Uani 1 1 d . . .
H11 H 0.7828 0.5096 0.6981 0.058 Uiso 1 1 d R . .
H12 H 0.6639 0.5194 0.6889 0.058 Uiso 1 1 d R . .
O1A O 0.9427(3) 0.52962(9) 0.5816(3) 0.0291(7) Uani 1 1 d . . .
O1B O 0.4964(3) 0.48242(10) 0.2801(3) 0.0281(7) Uani 1 1 d . . .
O1C O 0.4773(3) 0.54411(11) 0.4802(3) 0.0373(8) Uani 1 1 d . . .
O2 O 0.7945(3) 0.50411(10) 0.3364(3) 0.0312(7) Uani 1 1 d . . .
H21 H 0.7483 0.4936 0.2748 0.047 Uiso 1 1 d R . .
H22 H 0.8651 0.4944 0.3584 0.047 Uiso 1 1 d R . .
O2A O 0.7902(3) 0.58059(10) 0.4956(3) 0.0353(8) Uani 1 1 d . . .
O2B O 0.5888(3) 0.46649(11) 0.1499(3) 0.0360(8) Uani 1 1 d . . .
O2C O 0.2806(3) 0.55549(11) 0.4960(3) 0.0390(8) Uani 1 1 d . . .
O3 O 0.5682(3) 0.56633(10) 0.2831(3) 0.0399(9) Uani 1 1 d . . .
H31 H 0.5882 0.5904 0.2829 0.060 Uiso 1 1 d R . .
H32 H 0.5135 0.5593 0.2300 0.060 Uiso 1 1 d R . .
O3A O 1.2610(3) 0.64836(10) 0.8768(3) 0.0349(8) Uani 1 1 d . . .
O3B O 0.5117(4) 0.37571(11) 0.2249(3) 0.0394(8) Uani 1 1 d . . .
O3C O 0.2178(4) 0.68120(12) 0.1752(4) 0.0565(11) Uani 1 1 d . . .
O4 O 0.3586(4) 0.55722(13) 0.0529(3) 0.0533(10) Uani 1 1 d . . .
H41 H 0.3783 0.5509 -0.0038 0.080 Uiso 1 1 d R . .
H42 H 0.2745 0.5607 0.0312 0.080 Uiso 1 1 d R . .
O5 O 0.9491(4) 0.47513(13) 0.8297(4) 0.0605(11) Uani 1 1 d . . .
H51 H 0.9355 0.4663 0.8879 0.091 Uiso 1 1 d R . .
H52 H 0.9857 0.4597 0.7964 0.091 Uiso 1 1 d R . .
O6 O 0.5554(4) 0.94695(13) 0.4518(4) 0.0575(11) Uani 1 1 d . . .
H61 H 0.5138 0.9243 0.4255 0.086 Uiso 1 1 d R . .
H62 H 0.5280 0.9667 0.4028 0.086 Uiso 1 1 d R . .
O7 O 0.5962(4) 0.08174(13) 0.2504(4) 0.0600(11) Uani 1 1 d . . .
H71 H 0.5845 0.1079 0.2447 0.090 Uiso 1 1 d R . .
H72 H 0.6323 0.0651 0.2194 0.090 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1A C1A O2A 121.7(4) . .
O1A C1A C2A 121.0(4) . .
O2A C1A C2A 117.3(4) . .
O1A C1A Er1 70.9(2) . .
O2A C1A Er1 51.1(2) . .
C2A C1A Er1 165.9(3) . .
O2B C1B O1B 124.7(4) . .
O2B C1B C2B 118.9(4) . .
O1B C1B C2B 116.4(4) . .
O2C C1C O1C 121.8(4) . .
O2C C1C C2C 120.8(4) . .
O1C C1C C2C 117.3(4) . .
O2C C1C Er1 51.8(2) . 3_666
O1C C1C Er1 70.1(3) . 3_666
C2C C1C Er1 171.4(3) . 3_666
C1A C2A C3A 114.7(4) . .
C1A C2A H2A1 108.6 . .
C3A C2A H2A1 108.6 . .
C1A C2A H2A2 108.6 . .
C3A C2A H2A2 108.6 . .
H2A1 C2A H2A2 107.6 . .
C1B C2B C3B 114.8(4) . .
C1B C2B H2B1 108.6 . .
C3B C2B H2B1 108.6 . .
C1B C2B H2B2 108.6 . .
C3B C2B H2B2 108.6 . .
H2B1 C2B H2B2 107.6 . .
C3C C2C C1C 108.7(5) . .
C3C C2C H2C1 109.9 . .
C1C C2C H2C1 109.9 . .
C3C C2C H2C2 109.9 . .
C1C C2C H2C2 109.9 . .
H2C1 C2C H2C2 108.3 . .
C4A C3A C2A 113.3(4) . .
C4A C3A H3A1 108.9 . .
C2A C3A H3A1 108.9 . .
C4A C3A H3A2 108.9 . .
C2A C3A H3A2 108.9 . .
H3A1 C3A H3A2 107.7 . .
C4B C3B C2B 114.1(4) . .
C4B C3B H3B1 108.7 . .
C2B C3B H3B1 108.7 . .
C4B C3B H3B2 108.7 . .
C2B C3B H3B2 108.7 . .
H3B1 C3B H3B2 107.6 . .
C2C C3C C4C 113.2(5) . .
C2C C3C H3C1 108.9 . .
C4C C3C H3C1 108.9 . .
C2C C3C H3C2 108.9 . .
C4C C3C H3C2 108.9 . .
H3C1 C3C H3C2 107.7 . .
N2A C4A O3A 113.3(4) . .
N2A C4A C3A 130.2(4) . .
O3A C4A C3A 116.5(4) . .
N2B C4B O3B 112.6(4) . .
N2B C4B C3B 128.5(4) . .
O3B C4B C3B 118.8(4) . .
N2C C4C O3C 115.2(5) . .
N2C C4C C3C 129.8(6) . .
O3C C4C C3C 114.9(5) . .
N1A C5A N2A 115.1(4) . .
N1A C5A C6A 121.0(4) . .
N2A C5A C6A 123.8(4) . .
N1B C5B N2B 114.3(4) . .
N1B C5B C6B 122.9(5) . .
N2B C5B C6B 122.8(4) . .
N1C C5C N2C 113.9(5) . .
N1C C5C C6C 120.9(4) . .
N2C C5C C6C 125.2(5) . .
C10A C6A C7A 118.4(4) . .
C10A C6A C5A 121.0(4) . .
C7A C6A C5A 120.7(4) . .
C7B C6B C10B 117.6(5) . .
C7B C6B C5B 120.1(5) . .
C10B C6B C5B 122.3(5) . .
C7C C6C C10C 118.0(5) . .
C7C C6C C5C 120.9(5) . .
C10C C6C C5C 121.0(5) . .
C8A C7A C6A 118.3(4) . .
C8A C7A H7A 120.9 . .
C6A C7A H7A 120.9 . .
C8B C7B C6B 119.3(5) . .
C8B C7B H7B 120.4 . .
C6B C7B H7B 120.4 . .
C8C C7C C6C 118.3(5) . .
C8C C7C H7C 120.8 . .
C6C C7C H7C 120.8 . .
N3A C8A C7A 124.0(5) . .
N3A C8A H8A 118.0 . .
C7A C8A H8A 118.0 . .
N3B C8B C7B 123.4(6) . .
N3B C8B H8B 118.3 . .
C7B C8B H8B 118.3 . .
N3C C8C C7C 124.9(6) . .
N3C C8C H8C 117.6 . .
C7C C8C H8C 117.6 . .
N3A C9A C10A 123.7(5) . .
N3A C9A H9A 118.1 . .
C10A C9A H9A 118.1 . .
N3B C9B C10B 124.3(6) . .
N3B C9B H9B 117.8 . .
C10B C9B H9B 117.8 . .
N3C C9C C10C 123.1(5) . .
N3C C9C H9C 118.5 . .
C10C C9C H9C 118.5 . .
C6A C10A C9A 118.5(4) . .
C6A C10A H10A 120.7 . .
C9A C10A H10A 120.7 . .
C9B C10B C6B 118.7(6) . .
C9B C10B H10B 120.7 . .
C6B C10B H10B 120.7 . .
C9C C10C C6C 119.0(5) . .
C9C C10C H10C 120.5 . .
C6C C10C H10C 120.5 . .
O1C Er1 O2A 95.97(11) . .
O1C Er1 O2 155.31(12) . .
O2A Er1 O2 82.84(11) . .
O1C Er1 O1B 85.70(11) . .
O2A Er1 O1B 139.64(11) . .
O2 Er1 O1B 79.70(10) . .
O1C Er1 O1 71.65(12) . .
O2A Er1 O1 78.81(12) . .
O2 Er1 O1 131.52(11) . .
O1B Er1 O1 138.24(11) . .
O1C Er1 O3 79.62(12) . .
O2A Er1 O3 70.58(11) . .
O2 Er1 O3 76.73(11) . .
O1B Er1 O3 70.11(11) . .
O1 Er1 O3 135.13(12) . .
O1C Er1 O2C 115.14(12) . 3_666
O2A Er1 O2C 133.87(11) . 3_666
O2 Er1 O2C 81.54(11) . 3_666
O1B Er1 O2C 78.82(11) . 3_666
O1 Er1 O2C 79.86(12) . 3_666
O3 Er1 O2C 144.62(11) . 3_666
O1C Er1 O1A 129.78(11) . .
O2A Er1 O1A 50.67(10) . .
O2 Er1 O1A 67.42(10) . .
O1B Er1 O1A 144.48(10) . .
O1 Er1 O1A 66.22(10) . .
O3 Er1 O1A 112.76(10) . .
O2C Er1 O1A 83.29(10) 3_666 .
O1C Er1 O1C 66.02(13) . 3_666
O2A Er1 O1C 147.43(11) . 3_666
O2 Er1 O1C 125.02(10) . 3_666
O1B Er1 O1C 68.85(10) . 3_666
O1 Er1 O1C 69.95(11) . 3_666
O3 Er1 O1C 127.45(11) . 3_666
O2C Er1 O1C 49.56(10) 3_666 3_666
O1A Er1 O1C 119.75(9) . 3_666
O1C Er1 C1A 115.34(12) . .
O2A Er1 C1A 25.30(11) . .
O2 Er1 C1A 72.26(11) . .
O1B Er1 C1A 149.17(11) . .
O1 Er1 C1A 72.18(11) . .
O3 Er1 C1A 90.84(12) . .
O2C Er1 C1A 108.74(12) 3_666 .
O1A Er1 C1A 25.46(10) . .
O1C Er1 C1A 139.03(11) 3_666 .
O1C Er1 C1C 91.11(13) . 3_666
O2A Er1 C1C 148.57(12) . 3_666
O2 Er1 C1C 102.76(12) . 3_666
O1B Er1 C1C 71.31(12) . 3_666
O1 Er1 C1C 74.47(12) . 3_666
O3 Er1 C1C 140.84(12) . 3_666
O2C Er1 C1C 24.40(11) 3_666 3_666
O1A Er1 C1C 102.43(11) . 3_666
O1C Er1 C1C 25.20(11) 3_666 3_666
C1A Er1 C1C 126.87(13) . 3_666
C5A N1A O3A 102.7(4) . .
C5B N1B O3B 103.5(4) . .
C5C N1C O3C 104.4(4) . .
C4A N2A C5A 102.6(4) . .
C4B N2B C5B 103.1(4) . .
C4C N2C C5C 101.0(5) . .
C9A N3A C8A 117.2(4) . .
C9B N3B C8B 116.7(5) . .
C8C N3C C9C 116.6(5) . .
Er1 O1 H11 118.6 . .
Er1 O1 H12 119.6 . .
H11 O1 H12 104.4 . .
C1A O1A Er1 83.7(3) . .
C1B O1B Er1 136.6(3) . .
C1C O1C Er1 160.6(3) . .
C1C O1C Er1 84.7(3) . 3_666
Er1 O1C Er1 113.98(13) . 3_666
Er1 O2 H21 110.4 . .
Er1 O2 H22 127.6 . .
H21 O2 H22 108.0 . .
C1A O2A Er1 103.6(3) . .
C1C O2C Er1 103.8(3) . 3_666
Er1 O3 H31 126.5 . .
Er1 O3 H32 118.5 . .
H31 O3 H32 114.9 . .
C4A O3A N1A 106.2(3) . .
C4B O3B N1B 106.4(3) . .
C4C O3C N1C 105.5(4) . .
H41 O4 H42 112.2 . .
H51 O5 H52 120.7 . .
H61 O6 H62 113.0 . .
H71 O7 H72 132.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.244(5) .
C1A O2A 1.265(5) .
C1A C2A 1.506(6) .
C1A Er1 2.876(4) .
C1B O2B 1.245(5) .
C1B O1B 1.265(5) .
C1B C2B 1.516(6) .
C1C O2C 1.249(5) .
C1C O1C 1.256(5) .
C1C C2C 1.544(7) .
C1C Er1 2.937(5) 3_666
C2A C3A 1.516(7) .
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
C2B C3B 1.525(7) .
C2B H2B1 0.9700 .
C2B H2B2 0.9700 .
C2C C3C 1.464(8) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3A C4A 1.479(6) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C3B C4B 1.469(7) .
C3B H3B1 0.9700 .
C3B H3B2 0.9700 .
C3C C4C 1.521(7) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4A N2A 1.291(6) .
C4A O3A 1.340(6) .
C4B N2B 1.294(6) .
C4B O3B 1.347(6) .
C4C N2C 1.299(7) .
C4C O3C 1.306(7) .
C5A N1A 1.300(6) .
C5A N2A 1.370(6) .
C5A C6A 1.477(6) .
C5B N1B 1.300(6) .
C5B N2B 1.376(6) .
C5B C6B 1.459(7) .
C5C N1C 1.287(7) .
C5C N2C 1.388(6) .
C5C C6C 1.475(7) .
C6A C10A 1.378(6) .
C6A C7A 1.392(6) .
C6B C7B 1.380(7) .
C6B C10B 1.383(7) .
C6C C7C 1.371(7) .
C6C C10C 1.385(7) .
C7A C8A 1.371(6) .
C7A H7A 0.9300 .
C7B C8B 1.377(7) .
C7B H7B 0.9300 .
C7C C8C 1.369(7) .
C7C H7C 0.9300 .
C8A N3A 1.333(6) .
C8A H8A 0.9300 .
C8B N3B 1.332(8) .
C8B H8B 0.9300 .
C8C N3C 1.318(7) .
C8C H8C 0.9300 .
C9A N3A 1.318(6) .
C9A C10A 1.385(7) .
C9A H9A 0.9300 .
C9B N3B 1.319(8) .
C9B C10B 1.377(8) .
C9B H9B 0.9300 .
C9C N3C 1.330(7) .
C9C C10C 1.377(7) .
C9C H9C 0.9300 .
C10A H10A 0.9300 .
C10B H10B 0.9300 .
C10C H10C 0.9300 .
Er1 O1C 2.300(3) .
Er1 O2A 2.303(3) .
Er1 O2 2.342(3) .
Er1 O1B 2.347(3) .
Er1 O1 2.362(3) .
Er1 O3 2.378(3) .
Er1 O2C 2.378(3) 3_666
Er1 O1A 2.734(3) .
Er1 O1C 2.774(3) 3_666
Er1 C1C 2.937(5) 3_666
N1A O3A 1.416(5) .
N1B O3B 1.406(5) .
N1C O3C 1.405(5) .
O1 H11 0.6881 .
O1 H12 0.8857 .
O1C Er1 2.774(3) 3_666
O2 H21 0.7746 .
O2 H22 0.7442 .
O2C Er1 2.378(3) 3_666
O3 H31 0.7795 .
O3 H32 0.6983 .
O4 H41 0.8186 .
O4 H42 0.8215 .
O5 H51 0.8209 .
O5 H52 0.8185 .
O6 H61 0.8205 .
O6 H62 0.8197 .
O7 H71 0.8206 .
O7 H72 0.8200 .
