#------------------------------------------------------------------------------
#$Date: 2017-09-19 06:09:55 +0200 (Tue 19 de Sep de 2017) $
#$Revision: 201017 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/42/7044270.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_7044270
loop_
_publ_author_name
'Feng, Xun'
'Guo, Nan'
'Chen, Haipeng'
'Wang, Helin'
'Chen, Xin'
'Yue, Lingyun'
'Ng, Seik Weng'
'Liu, Xinfang'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 Series anionic host coordination polymers based on azoxybenzene
 carboxylate: structures, luminescence and magnetic properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02974H
_journal_year                    2017
_chemical_formula_moiety
'(C10 H9 N2), [Er (H2 O)4 (C16 H6 N2 O9), (H2 O)'
_chemical_formula_sum            'C26 H25 Er N4 O14'
_chemical_formula_weight         784.76
_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
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.0191(8)
_cell_angle_beta                 110.9302(7)
_cell_angle_gamma                113.5225(8)
_cell_formula_units_Z            2
_cell_length_a                   10.8744(6)
_cell_length_b                   11.4722(6)
_cell_length_c                   14.0935(7)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1954
_cell_measurement_theta_min      2.2008
_cell_volume                     1373.61(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8451
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+0.6208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                5671
_reflns_number_total             6087
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c7dt02974h2.cif
_cod_data_source_block           er
_cod_original_cell_volume        1373.61(12)
_cod_database_code               7044270
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.149926(13) 0.701171(12) 0.506643(9) 0.02046(5) Uani 1 1 d . . .
O1 O 0.1777(3) 0.6356(2) 0.35145(17) 0.0281(4) Uani 1 1 d . . .
O2 O -0.0015(3) 0.4437(3) 0.2006(2) 0.0501(7) Uani 1 1 d . . .
O3 O 0.0347(2) 0.4419(2) 0.43131(18) 0.0280(4) Uani 1 1 d . . .
O4 O 0.0330(3) 0.2599(2) 0.4573(2) 0.0325(5) Uani 1 1 d . . .
O5 O 0.4823(3) 0.8789(2) 0.36829(19) 0.0337(5) Uani 1 1 d . A .
O6 O 0.6802(3) 0.8482(3) 0.39792(19) 0.0372(5) Uani 1 1 d . A .
O7 O 0.7093(2) 1.0996(2) 0.32972(17) 0.0278(4) Uani 1 1 d . . .
O8 O 0.5518(3) 1.1155(2) 0.1870(2) 0.0457(6) Uani 1 1 d . . .
O9 O 0.4787(5) 0.4808(4) 0.1684(3) 0.0504(13) Uani 0.709(7) 1 d PU A 1
O9' O 0.2093(15) 0.5220(15) 0.1497(11) 0.080(4) Uani 0.291(7) 1 d PU A 2
O1w O 0.1392(3) 0.8754(2) 0.44460(18) 0.0280(4) Uani 1 1 d D . .
H11 H 0.192(3) 0.9571(19) 0.495(2) 0.042 Uiso 1 1 d D . .
H12 H 0.0478(16) 0.855(3) 0.410(3) 0.042 Uiso 1 1 d D . .
O2w O 0.4082(3) 0.8443(2) 0.53922(18) 0.0299(5) Uani 1 1 d D . .
H21 H 0.423(4) 0.840(3) 0.484(2) 0.045 Uiso 1 1 d D . .
H22 H 0.443(4) 0.9277(16) 0.578(2) 0.045 Uiso 1 1 d D . .
O3w O 0.2948(3) 0.6482(2) 0.63778(18) 0.0290(4) Uani 1 1 d D . .
H31 H 0.353(4) 0.720(2) 0.6976(17) 0.044 Uiso 1 1 d D . .
H32 H 0.247(4) 0.580(2) 0.649(3) 0.044 Uiso 1 1 d D . .
O4w O -0.1092(3) 0.5749(2) 0.33159(19) 0.0318(5) Uani 1 1 d D . .
H41 H -0.092(5) 0.545(4) 0.281(2) 0.048 Uiso 1 1 d D . .
H42 H -0.145(4) 0.625(4) 0.316(3) 0.048 Uiso 1 1 d D . .
O5w O -0.1573(3) 0.7827(3) 0.3117(2) 0.0381(5) Uani 1 1 d D . .
H51 H -0.200(5) 0.804(5) 0.345(3) 0.057 Uiso 1 1 d D . .
H52 H -0.172(5) 0.806(4) 0.258(2) 0.057 Uiso 1 1 d D . .
N1 N 0.3460(4) 0.5462(3) 0.2333(3) 0.0425(7) Uani 1 1 d . . .
N2 N 0.4309(4) 0.5602(3) 0.1928(3) 0.0379(7) Uani 1 1 d . A .
N3 N 0.1570(4) 0.7864(3) 0.2188(3) 0.0423(7) Uani 1 1 d D . .
H3 H 0.163(5) 0.745(4) 0.264(3) 0.051 Uiso 1 1 d D . .
N4 N 0.1607(4) 1.1124(3) -0.1510(2) 0.0398(7) Uani 1 1 d . . .
C1 C 0.1206(4) 0.5103(3) 0.2874(2) 0.0270(6) Uani 1 1 d . A .
C2 C 0.2156(3) 0.4451(3) 0.3242(2) 0.0244(6) Uani 1 1 d . . .
C3 C 0.1960(3) 0.3715(3) 0.3898(2) 0.0229(5) Uani 1 1 d . A .
C4 C 0.2864(4) 0.3133(3) 0.4231(3) 0.0280(6) Uani 1 1 d . . .
H4 H 0.2718 0.2632 0.4661 0.034 Uiso 1 1 calc R A .
C5 C 0.3971(4) 0.3301(3) 0.3923(3) 0.0309(6) Uani 1 1 d . A .
H5 H 0.4583 0.2928 0.4159 0.037 Uiso 1 1 calc R . .
C6 C 0.4178(4) 0.4022(3) 0.3263(3) 0.0316(7) Uani 1 1 d . . .
H6 H 0.4915 0.4120 0.3046 0.038 Uiso 1 1 calc R A .
C7 C 0.3282(4) 0.4598(3) 0.2929(3) 0.0287(6) Uani 1 1 d . A .
C8 C 0.0820(3) 0.3568(3) 0.4286(2) 0.0227(5) Uani 1 1 d . . .
C9 C 0.4492(4) 0.6628(3) 0.1453(3) 0.0316(7) Uani 1 1 d . . .
C10 C 0.4047(5) 0.6173(4) 0.0330(3) 0.0427(8) Uani 1 1 d . A .
H10 H 0.3684 0.5251 -0.0090 0.051 Uiso 1 1 calc R . .
C11 C 0.4153(5) 0.7111(4) -0.0150(3) 0.0459(9) Uani 1 1 d . . .
H11A H 0.3826 0.6820 -0.0908 0.055 Uiso 1 1 calc R A .
C12 C 0.4744(4) 0.8481(3) 0.0496(3) 0.0364(7) Uani 1 1 d . A .
H12A H 0.4804 0.9108 0.0163 0.044 Uiso 1 1 calc R . .
C13 C 0.5254(4) 0.8956(3) 0.1636(2) 0.0271(6) Uani 1 1 d . . .
C14 C 0.5116(3) 0.8008(3) 0.2134(2) 0.0252(6) Uani 1 1 d . A .
C15 C 0.5621(4) 0.8458(3) 0.3366(2) 0.0270(6) Uani 1 1 d . . .
C16 C 0.5998(4) 1.0488(3) 0.2313(2) 0.0267(6) Uani 1 1 d . A .
C17 C 0.1033(6) 0.7106(4) 0.1141(4) 0.0606(12) Uani 1 1 d . . .
H17 H 0.0629 0.6150 0.0902 0.073 Uiso 1 1 calc R . .
C18 C 0.1057(6) 0.7704(4) 0.0391(3) 0.0564(12) Uani 1 1 d . . .
H18 H 0.0686 0.7158 -0.0348 0.068 Uiso 1 1 calc R . .
C19 C 0.1640(4) 0.9126(3) 0.0745(3) 0.0313(7) Uani 1 1 d . . .
C20 C 0.2194(4) 0.9868(4) 0.1853(3) 0.0414(8) Uani 1 1 d . . .
H20 H 0.2604 1.0826 0.2124 0.050 Uiso 1 1 calc R . .
C21 C 0.2152(4) 0.9215(4) 0.2561(3) 0.0440(9) Uani 1 1 d . . .
H21A H 0.2537 0.9732 0.3310 0.053 Uiso 1 1 calc R . .
C22 C 0.1151(5) 0.9781(4) -0.1838(3) 0.0445(9) Uani 1 1 d . . .
H22A H 0.0811 0.9277 -0.2580 0.053 Uiso 1 1 calc R . .
C23 C 0.1150(5) 0.9083(4) -0.1145(3) 0.0418(8) Uani 1 1 d . . .
H23 H 0.0818 0.8140 -0.1418 0.050 Uiso 1 1 calc R . .
C24 C 0.1655(4) 0.9819(3) -0.0036(3) 0.0305(6) Uani 1 1 d . . .
C25 C 0.2156(5) 1.1213(4) 0.0308(3) 0.0467(9) Uani 1 1 d . . .
H25A H 0.2528 1.1753 0.1048 0.056 Uiso 1 1 calc R . .
C26 C 0.2107(5) 1.1811(4) -0.0446(3) 0.0494(10) Uani 1 1 d . . .
H26 H 0.2446 1.2756 -0.0192 0.059 Uiso 1 1 calc 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Er1 O1 134.33(8) 2_676 .
O7 Er1 O3w 75.81(7) 2_676 .
O1 Er1 O3w 106.30(8) . .
O7 Er1 O1w 76.43(7) 2_676 .
O1 Er1 O1w 80.87(7) . .
O3w Er1 O1w 146.71(8) . .
O7 Er1 O4 73.33(8) 2_676 2_566
O1 Er1 O4 136.19(8) . 2_566
O3w Er1 O4 114.43(8) . 2_566
O1w Er1 O4 74.09(7) . 2_566
O7 Er1 O2w 69.44(8) 2_676 .
O1 Er1 O2w 66.84(8) . .
O3w Er1 O2w 77.34(8) . .
O1w Er1 O2w 75.96(8) . .
O4 Er1 O2w 136.48(8) 2_566 .
O7 Er1 O3 143.14(7) 2_676 .
O1 Er1 O3 72.27(7) . .
O3w Er1 O3 71.31(7) . .
O1w Er1 O3 139.82(7) . .
O4 Er1 O3 105.68(7) 2_566 .
O2w Er1 O3 117.57(7) . .
O7 Er1 O4w 137.33(8) 2_676 .
O1 Er1 O4w 70.34(8) . .
O3w Er1 O4w 138.26(7) . .
O1w Er1 O4w 75.01(7) . .
O4 Er1 O4w 68.77(8) 2_566 .
O2w Er1 O4w 131.10(7) . .
O3 Er1 O4w 68.15(7) . .
O7 Er1 O3 94.06(7) 2_676 2_566
O1 Er1 O3 131.13(7) . 2_566
O3w Er1 O3 74.90(7) . 2_566
O1w Er1 O3 125.20(7) . 2_566
O4 Er1 O3 51.84(7) 2_566 2_566
O2w Er1 O3 150.51(7) . 2_566
O3 Er1 O3 61.81(8) . 2_566
O4w Er1 O3 77.65(7) . 2_566
C1 O1 Er1 124.49(18) . .
C8 O3 Er1 137.66(18) . .
C8 O3 Er1 88.83(16) . 2_566
Er1 O3 Er1 118.19(8) . 2_566
C8 O4 Er1 98.55(18) . 2_566
C16 O7 Er1 139.31(19) . 2_676
Er1 O1w H11 115(3) . .
Er1 O1w H12 110(3) . .
H11 O1w H12 108.7(17) . .
Er1 O2w H21 119(3) . .
Er1 O2w H22 109(3) . .
H21 O2w H22 109.1(17) . .
Er1 O3w H31 108(3) . .
Er1 O3w H32 117(3) . .
H31 O3w H32 110.1(17) . .
Er1 O4w H41 103(3) . .
Er1 O4w H42 115(3) . .
H41 O4w H42 109.2(17) . .
H51 O5w H52 109.8(17) . .
N2 N1 O9' 105.4(6) . .
N2 N1 C7 121.0(3) . .
O9' N1 C7 115.8(5) . .
N1 N2 O9 128.2(3) . .
N1 N2 C9 114.3(3) . .
O9 N2 C9 116.0(3) . .
C17 N3 C21 121.5(3) . .
C17 N3 H3 117(3) . .
C21 N3 H3 121(3) . .
C26 N4 C22 116.2(3) . .
O2 C1 O1 124.0(3) . .
O2 C1 C2 120.2(3) . .
O1 C1 C2 115.8(3) . .
C3 C2 C7 118.5(3) . .
C3 C2 C1 121.8(3) . .
C7 C2 C1 119.7(3) . .
C2 C3 C4 120.4(3) . .
C2 C3 C8 120.7(3) . .
C4 C3 C8 118.9(2) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C7 119.6(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 120.9(3) . .
C6 C7 N1 125.5(3) . .
C2 C7 N1 113.4(3) . .
O4 C8 O3 120.7(3) . .
O4 C8 C3 119.2(3) . .
O3 C8 C3 120.1(2) . .
C10 C9 C14 123.1(3) . .
C10 C9 N2 117.5(3) . .
C14 C9 N2 119.4(3) . .
C11 C10 C9 118.7(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 119.7(3) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C11 C12 C13 121.7(3) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C12 C13 C14 119.4(3) . .
C12 C13 C16 119.1(3) . .
C14 C13 C16 121.4(3) . .
C9 C14 C13 117.3(3) . .
C9 C14 C15 121.0(3) . .
C13 C14 C15 121.7(3) . .
O5 C15 O6 125.6(3) . .
O5 C15 C14 116.8(3) . .
O6 C15 C14 117.6(3) . .
O8 C16 O7 125.2(3) . .
O8 C16 C13 118.2(3) . .
O7 C16 C13 116.6(3) . .
N3 C17 C18 121.0(4) . .
N3 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C18 116.9(3) . .
C20 C19 C24 121.4(3) . .
C18 C19 C24 121.7(3) . .
C21 C20 C19 120.9(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
N3 C21 C20 120.2(3) . .
N3 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
N4 C22 C23 124.1(3) . .
N4 C22 H22A 118.0 . .
C23 C22 H22A 118.0 . .
C22 C23 C24 118.8(3) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 117.1(3) . .
C25 C24 C19 121.4(3) . .
C23 C24 C19 121.6(3) . .
C24 C25 C26 119.8(3) . .
C24 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
N4 C26 C25 124.0(3) . .
N4 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.325(2) .
Er1 O3 2.511(2) .
Er1 O3 2.590(2) 2_566
Er1 O4 2.398(2) 2_566
Er1 O7 2.318(2) 2_676
Er1 O1w 2.369(2) .
Er1 O2w 2.424(2) .
Er1 O3w 2.328(2) .
Er1 O4w 2.532(2) .
O1 C1 1.271(4) .
O2 C1 1.218(4) .
O3 C8 1.271(3) .
O3 Er1 2.591(2) 2_566
O4 C8 1.246(3) .
O4 Er1 2.398(2) 2_566
O5 C15 1.252(4) .
O6 C15 1.252(4) .
O7 C16 1.270(4) .
O7 Er1 2.318(2) 2_676
O8 C16 1.237(4) .
O9 N2 1.262(4) .
O9' N1 1.399(13) .
O1w H11 0.845(10) .
O1w H12 0.838(10) .
O2w H21 0.839(10) .
O2w H22 0.838(10) .
O3w H31 0.837(10) .
O3w H32 0.836(10) .
O4w H41 0.839(10) .
O4w H42 0.841(10) .
O5w H51 0.834(10) .
O5w H52 0.839(10) .
N1 N2 1.224(4) .
N1 C7 1.426(4) .
N2 C9 1.453(4) .
N3 C17 1.311(5) .
N3 C21 1.312(5) .
N3 H3 0.869(10) .
N4 C26 1.322(5) .
N4 C22 1.328(5) .
C1 C2 1.514(4) .
C2 C3 1.392(4) .
C2 C7 1.405(4) .
C3 C4 1.399(4) .
C3 C8 1.490(4) .
C4 C5 1.377(4) .
C4 H4 0.9300 .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 C7 1.387(4) .
C6 H6 0.9300 .
C9 C10 1.385(5) .
C9 C14 1.390(4) .
C10 C11 1.374(5) .
C10 H10 0.9300 .
C11 C12 1.376(5) .
C11 H11A 0.9300 .
C12 C13 1.394(4) .
C12 H12A 0.9300 .
C13 C14 1.400(4) .
C13 C16 1.507(4) .
C14 C15 1.517(4) .
C17 C18 1.378(5) .
C17 H17 0.9300 .
C18 C19 1.386(5) .
C18 H18 0.9300 .
C19 C20 1.375(5) .
C19 C24 1.487(4) .
C20 C21 1.370(5) .
C20 H20 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.386(5) .
C22 H22A 0.9300 .
C23 C24 1.387(5) .
C23 H23 0.9300 .
C24 C25 1.373(5) .
C25 C26 1.376(5) .
C25 H25A 0.9300 .
C26 H26 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1w H11 O6 0.85(1) 1.96(1) 2.797(3) 175(4) 2_676
O1w H12 O5w 0.84(1) 1.85(1) 2.675(3) 168(3) .
O2w H21 O5 0.84(1) 2.03(1) 2.853(3) 166(3) .
O2w H22 O5 0.84(1) 1.89(1) 2.711(3) 165(3) 2_676
O3w H31 O8 0.84(1) 1.80(1) 2.625(3) 168(4) 2_676
O3w H32 O4w 0.84(1) 1.96(1) 2.788(3) 171(4) 2_566
O4w H41 O2 0.84(1) 2.18(2) 2.973(4) 157(3) .
O4w H42 O5w 0.84(1) 1.87(2) 2.683(3) 161(4) .
O5w H51 O6 0.83(1) 1.89(1) 2.715(3) 171(4) 1_455
O5w H52 N4 0.84(1) 1.95(1) 2.774(4) 168(4) 2_575
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
O7 Er1 O1 C1 155.7(2) 2_676 .
O3w Er1 O1 C1 69.8(2) . .
O1w Er1 O1 C1 -143.6(2) . .
O4 Er1 O1 C1 -88.2(2) 2_566 .
O2w Er1 O1 C1 137.9(3) . .
O3 Er1 O1 C1 6.2(2) . .
O4w Er1 O1 C1 -66.3(2) . .
O3 Er1 O1 C1 -14.2(3) 2_566 .
O7 Er1 O3 C8 -69.2(3) 2_676 .
O1 Er1 O3 C8 73.7(3) . .
O3w Er1 O3 C8 -41.1(3) . .
O1w Er1 O3 C8 124.1(3) . .
O4 Er1 O3 C8 -152.1(3) 2_566 .
O2w Er1 O3 C8 22.9(3) . .
O4w Er1 O3 C8 149.0(3) . .
O3 Er1 O3 C8 -123.6(3) 2_566 .
O7 Er1 O3 Er1 54.47(16) 2_676 2_566
O1 Er1 O3 Er1 -162.72(11) . 2_566
O3w Er1 O3 Er1 82.49(10) . 2_566
O1w Er1 O3 Er1 -112.27(11) . 2_566
O4 Er1 O3 Er1 -28.52(11) 2_566 2_566
O2w Er1 O3 Er1 146.54(8) . 2_566
O4w Er1 O3 Er1 -87.34(10) . 2_566
O3 Er1 O3 Er1 0.0 2_566 2_566
O9' N1 N2 O9 -112.6(8) . .
C7 N1 N2 O9 21.2(6) . .
O9' N1 N2 C9 52.5(7) . .
C7 N1 N2 C9 -173.7(3) . .
Er1 O1 C1 O2 95.9(3) . .
Er1 O1 C1 C2 -84.8(3) . .
O2 C1 C2 C3 -89.5(4) . .
O1 C1 C2 C3 91.2(3) . .
O2 C1 C2 C7 91.2(4) . .
O1 C1 C2 C7 -88.1(3) . .
C7 C2 C3 C4 -0.3(4) . .
C1 C2 C3 C4 -179.6(3) . .
C7 C2 C3 C8 177.9(3) . .
C1 C2 C3 C8 -1.4(4) . .
C2 C3 C4 C5 0.9(5) . .
C8 C3 C4 C5 -177.3(3) . .
C3 C4 C5 C6 -1.3(5) . .
C4 C5 C6 C7 1.1(5) . .
C5 C6 C7 C2 -0.5(5) . .
C5 C6 C7 N1 174.4(3) . .
C3 C2 C7 C6 0.1(5) . .
C1 C2 C7 C6 179.4(3) . .
C3 C2 C7 N1 -175.4(3) . .
C1 C2 C7 N1 4.0(4) . .
N2 N1 C7 C6 10.6(6) . .
O9' N1 C7 C6 140.0(8) . .
N2 N1 C7 C2 -174.2(3) . .
O9' N1 C7 C2 -44.8(8) . .
Er1 O4 C8 O3 3.2(3) 2_566 .
Er1 O4 C8 C3 -176.2(2) 2_566 .
Er1 O3 C8 O4 129.9(3) . .
Er1 O3 C8 O4 -2.9(3) 2_566 .
Er1 O3 C8 C3 -50.7(4) . .
Er1 O3 C8 C3 176.5(2) 2_566 .
C2 C3 C8 O4 158.7(3) . .
C4 C3 C8 O4 -23.1(4) . .
C2 C3 C8 O3 -20.7(4) . .
C4 C3 C8 O3 157.5(3) . .
N1 N2 C9 C10 -120.1(4) . .
O9 N2 C9 C10 46.9(5) . .
N1 N2 C9 C14 60.8(4) . .
O9 N2 C9 C14 -132.2(4) . .
C14 C9 C10 C11 -3.4(6) . .
N2 C9 C10 C11 177.5(3) . .
C9 C10 C11 C12 2.3(6) . .
C10 C11 C12 C13 0.4(6) . .
C11 C12 C13 C14 -2.2(6) . .
C11 C12 C13 C16 175.5(3) . .
C10 C9 C14 C13 1.6(5) . .
N2 C9 C14 C13 -179.3(3) . .
C10 C9 C14 C15 -178.5(3) . .
N2 C9 C14 C15 0.6(5) . .
C12 C13 C14 C9 1.2(5) . .
C16 C13 C14 C9 -176.5(3) . .
C12 C13 C14 C15 -178.7(3) . .
C16 C13 C14 C15 3.6(5) . .
C9 C14 C15 O5 -109.7(3) . .
C13 C14 C15 O5 70.2(4) . .
C9 C14 C15 O6 71.0(4) . .
C13 C14 C15 O6 -109.1(3) . .
Er1 O7 C16 O8 15.6(5) 2_676 .
Er1 O7 C16 C13 -165.5(2) 2_676 .
C12 C13 C16 O8 34.7(5) . .
C14 C13 C16 O8 -147.7(3) . .
C12 C13 C16 O7 -144.3(3) . .
C14 C13 C16 O7 33.4(4) . .
C21 N3 C17 C18 -0.1(7) . .
N3 C17 C18 C19 -0.9(8) . .
C17 C18 C19 C20 1.2(7) . .
C17 C18 C19 C24 -178.3(4) . .
C18 C19 C20 C21 -0.6(6) . .
C24 C19 C20 C21 178.9(4) . .
C17 N3 C21 C20 0.7(6) . .
C19 C20 C21 N3 -0.4(6) . .
C26 N4 C22 C23 1.1(6) . .
N4 C22 C23 C24 -0.1(7) . .
C22 C23 C24 C25 -1.3(6) . .
C22 C23 C24 C19 178.1(4) . .
C20 C19 C24 C25 -3.1(5) . .
C18 C19 C24 C25 176.4(4) . .
C20 C19 C24 C23 177.6(4) . .
C18 C19 C24 C23 -3.0(6) . .
C23 C24 C25 C26 1.5(6) . .
C19 C24 C25 C26 -177.9(4) . .
C22 N4 C26 C25 -0.9(6) . .
C24 C25 C26 N4 -0.5(7) . .
