#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/53/2215333.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_2215333
loop_
_publ_author_name
'Liu, Y.-F.'
'Xia, H.-T.'
'Wang, D.-Q.'
'Yang, S.-P.'
'Meng, Y.-L.'
_publ_section_title
;Diaquabis(1-naphthaleneacetato-κO)bis(1,10-phenanthroline-κ²N,N')erbium(III)
 1-naphthaleneacetate monohydrate
;
_journal_coeditor_code           AT2395
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2544
_journal_page_last               m2544
_journal_paper_doi               10.1107/S1600536807044546
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Er (C12 H9 O2)2 (C12 H8 N2)2 (H2 O)2] (C12 H9 O2) , H2 O'
_chemical_formula_moiety         'C48 H38 Er N4 O6 + , C12 H9 O2 - , H2 O'
_chemical_formula_sum            'C60 H49 Er N4 O9'
_chemical_formula_weight         1137.29
_chemical_name_common
;
Dihydrate bis[(naphthalene-1-acetato-
\kO)(1,10-phenanthroline-κ²N,N' )] erbium(III)
(1-naphthaleneacetate) hydrate
;
_chemical_name_systematic
;
Diaquabis(1-naphthaleneacetato-κO)bis(1,10-phenanthroline-
κ²N,N')erbium(III) 1-naphthaleneacetate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.575(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.645(3)
_cell_length_b                   14.1144(19)
_cell_length_c                   18.162(2)
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.077
_cell_measurement_theta_min      2.442
_cell_volume                     5439.3(12)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD 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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13646
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.517
_refine_diff_density_min         -2.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0784
_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)+(0.1579P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                3523
_reflns_number_total             4691
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2395.cif
_cod_data_source_block           I
_cod_original_cell_volume        5439.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215333
_cod_database_fobs_code          2215333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.53049(3) 0.7500 0.0479(3) Uani d S 1 . .
N N1 0.5510(4) 0.5715(6) 0.9090(5) 0.0572(19) Uani d . 1 . .
N N2 0.4950(4) 0.3990(6) 0.8417(5) 0.0599(19) Uani d . 1 . .
O O1 0.3989(3) 0.4731(5) 0.6841(5) 0.0689(19) Uani d . 1 . .
O O2 0.3239(4) 0.5813(9) 0.6529(7) 0.110(3) Uani d . 1 . .
O O3 0.5604(4) 0.6579(5) 0.7551(4) 0.0643(17) Uani d . 1 . .
H H3A 0.5976 0.6569 0.7983 0.077 Uiso d R 1 . .
H H3B 0.5430 0.7113 0.7507 0.077 Uiso d R 1 . .
O O4 0.5331(13) 0.8380(12) 0.7814(18) 0.115(8) Uani d P 0.50 . 1
O O5 0.4485(16) 0.8284(16) 0.7910(18) 0.126(8) Uani d P 0.50 . 1
O O6 0.3437(15) 0.9071(17) 0.6725(19) 0.146(9) Uani d P 0.50 . .
H H6A 0.3616 0.8869 0.7237 0.175 Uiso d PR 0.50 . .
H H6B 0.3699 0.9009 0.6555 0.175 Uiso d PR 0.50 . .
C C1 0.3427(6) 0.5022(12) 0.6397(8) 0.080(3) Uani d . 1 . .
C C2 0.2962(6) 0.4362(12) 0.5690(9) 0.091(4) Uani d . 1 . .
H H2A 0.2538 0.4535 0.5544 0.109 Uiso calc R 1 . .
H H2B 0.2995 0.4458 0.5186 0.109 Uiso calc R 1 . .
C C3 0.3062(7) 0.3329(13) 0.5923(10) 0.100(5) Uani d . 1 . .
C C4 0.3382(7) 0.2802(14) 0.5617(11) 0.110(5) Uani d . 1 . .
H H4 0.3513 0.3088 0.5271 0.132 Uiso calc R 1 . .
C C5 0.3508(8) 0.1849(17) 0.5827(13) 0.125(6) Uani d . 1 . .
H H5 0.3722 0.1497 0.5622 0.150 Uiso calc R 1 . .
C C6 0.3313(11) 0.1423(18) 0.6344(15) 0.142(8) Uani d . 1 . .
H H6 0.3397 0.0785 0.6484 0.170 Uiso calc R 1 . .
C C7 0.2993(10) 0.195(2) 0.6651(14) 0.131(7) Uani d . 1 . .
C C8 0.2867(7) 0.2903(16) 0.6440(10) 0.108(5) Uani d . 1 . .
C C9 0.2547(8) 0.3430(16) 0.6747(11) 0.117(6) Uani d . 1 . .
H H9 0.2463 0.4068 0.6606 0.140 Uiso calc R 1 . .
C C10 0.2352(10) 0.300(2) 0.7263(14) 0.145(8) Uani d . 1 . .
H H10 0.2138 0.3355 0.7469 0.174 Uiso calc R 1 . .
C C11 0.2478(10) 0.205(2) 0.7473(14) 0.143(8) Uani d . 1 . .
H H11 0.2347 0.1764 0.7819 0.172 Uiso calc R 1 . .
C C12 0.2798(11) 0.152(2) 0.7167(15) 0.147(8) Uani d . 1 . .
H H12 0.2882 0.0885 0.7308 0.176 Uiso calc R 1 . .
C C13 0.5766(6) 0.6542(8) 0.9433(8) 0.072(3) Uani d . 1 . .
H H13 0.5691 0.7046 0.9063 0.086 Uiso calc R 1 . .
C C14 0.6140(6) 0.6717(9) 1.0312(8) 0.077(3) Uani d . 1 . .
H H14 0.6312 0.7313 1.0516 0.092 Uiso calc R 1 . .
C C15 0.6247(5) 0.5977(10) 1.0867(7) 0.077(3) Uani d . 1 . .
H H15 0.6506 0.6062 1.1454 0.093 Uiso calc R 1 . .
C C16 0.5965(6) 0.5108(9) 1.0544(7) 0.066(3) Uani d . 1 . .
C C17 0.5607(5) 0.4977(8) 0.9650(7) 0.060(2) Uani d . 1 . .
C C18 0.5315(5) 0.4073(8) 0.9300(6) 0.058(2) Uani d . 1 . .
C C19 0.5390(5) 0.3316(8) 0.9847(7) 0.069(3) Uani d . 1 . .
C C20 0.5084(6) 0.2451(8) 0.9483(9) 0.079(3) Uani d . 1 . .
H H20 0.5125 0.1937 0.9827 0.095 Uiso calc R 1 . .
C C21 0.4726(6) 0.2385(8) 0.8615(9) 0.079(3) Uani d . 1 . .
H H21 0.4520 0.1822 0.8359 0.095 Uiso calc R 1 . .
C C22 0.4671(5) 0.3182(7) 0.8106(7) 0.062(2) Uani d . 1 . .
H H22 0.4421 0.3124 0.7515 0.075 Uiso calc R 1 . .
C C23 0.6053(6) 0.4298(10) 1.1102(8) 0.077(3) Uani d . 1 . .
H H23 0.6304 0.4365 1.1692 0.092 Uiso calc R 1 . .
C C24 0.5780(6) 0.3474(10) 1.0772(8) 0.080(3) Uani d . 1 . .
H H24 0.5837 0.2977 1.1141 0.096 Uiso calc R 1 . .
C C25 0.492(3) 0.872(2) 0.794(3) 0.122(13) Uani d P 0.50 . 1
C C26 0.503(3) 0.9720(18) 0.826(3) 0.125(14) Uani d P 0.50 A 1
H H26A 0.5347 1.0018 0.8177 0.150 Uiso calc PR 0.50 A 1
H H26B 0.4639 1.0078 0.7938 0.150 Uiso calc PR 0.50 A 1
C C27 0.5229(18) 0.9724(12) 0.9185(19) 0.144(9) Uani d . 1 . .
H H27 0.5034 0.9691 0.8592 0.172 Uiso calc PR 0.50 A 2
C C28 0.5870(19) 0.9554(14) 0.969(2) 0.155(10) Uani d . 1 A .
H H28 0.6098 0.9361 0.9434 0.186 Uiso calc R 1 . .
C C29 0.6169(18) 0.9667(13) 1.056(2) 0.160(11) Uani d . 1 . .
H H29 0.6601 0.9566 1.0895 0.192 Uiso calc R 1 A .
C C30 0.5817(18) 0.9935(16) 1.0932(19) 0.155(10) Uani d . 1 . .
H H30 0.6029 1.0043 1.1518 0.186 Uiso calc R 1 . .
C C31 0.4880(17) 0.9944(14) 0.9563(16) 0.140(9) 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
O1 Er1 O1 . 2_656 138.7(4)
O1 Er1 O3 . . 143.5(3)
O1 Er1 O3 2_656 . 75.3(3)
O1 Er1 O3 . 2_656 75.3(3)
O1 Er1 O3 2_656 2_656 143.5(3)
O3 Er1 O3 . 2_656 77.6(4)
O1 Er1 N2 . 2_656 78.6(3)
O1 Er1 N2 2_656 2_656 71.5(3)
O3 Er1 N2 . 2_656 110.5(2)
O3 Er1 N2 2_656 2_656 142.2(3)
O1 Er1 N2 . . 71.5(3)
O1 Er1 N2 2_656 . 78.6(3)
O3 Er1 N2 . . 142.2(3)
O3 Er1 N2 2_656 . 110.5(2)
N2 Er1 N2 2_656 . 86.0(4)
O1 Er1 N1 . . 116.6(3)
O1 Er1 N1 2_656 . 73.2(3)
O3 Er1 N1 . . 80.9(2)
O3 Er1 N1 2_656 . 78.8(3)
N2 Er1 N1 2_656 . 138.2(3)
N2 Er1 N1 . . 65.5(3)
O1 Er1 N1 . 2_656 73.2(3)
O1 Er1 N1 2_656 2_656 116.6(3)
O3 Er1 N1 . 2_656 78.8(3)
O3 Er1 N1 2_656 2_656 80.9(2)
N2 Er1 N1 2_656 2_656 65.5(3)
N2 Er1 N1 . 2_656 138.2(3)
N1 Er1 N1 . 2_656 153.9(4)
C13 N1 C17 . . 117.0(9)
C13 N1 Er1 . . 125.0(7)
C17 N1 Er1 . . 117.3(7)
C22 N2 C18 . . 117.6(9)
C22 N2 Er1 . . 123.1(7)
C18 N2 Er1 . . 118.5(6)
C1 O1 Er1 . . 139.9(8)
Er1 O3 H3A . . 113.2
Er1 O3 H3B . . 113.7
H3A O3 H3B . . 110.9
C25 O4 C25 . 2_656 93(4)
C25 O4 O4 . 2_656 56(3)
C25 O4 O4 2_656 2_656 54(3)
C25 O4 O5 . 2_656 141(4)
C25 O4 O5 2_656 2_656 49(3)
O4 O4 O5 2_656 2_656 92(3)
C25 O5 O4 . 2_656 51(2)
H6A O6 H6B . . 107.2
O1 C1 O2 . . 123.3(12)
O1 C1 C2 . . 116.6(13)
O2 C1 C2 . . 120.1(13)
C3 C2 C1 . . 114.2(13)
C3 C2 H2A . . 108.7
C1 C2 H2A . . 108.7
C3 C2 H2B . . 108.7
C1 C2 H2B . . 108.7
H2A C2 H2B . . 107.6
C4 C3 C8 . . 120.0(18)
C4 C3 C2 . . 116.9(15)
C8 C3 C2 . . 123.1(17)
C5 C4 C3 . . 120.0(18)
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
C6 C5 C4 . . 120(2)
C6 C5 H5 . . 120.0
C4 C5 H5 . . 120.0
C5 C6 C7 . . 120(2)
C5 C6 H6 . . 120.0
C7 C6 H6 . . 120.0
C12 C7 C8 . . 120(3)
C12 C7 C6 . . 120(3)
C8 C7 C6 . . 120(2)
C3 C8 C7 . . 120(2)
C3 C8 C9 . . 120(2)
C7 C8 C9 . . 120(2)
C10 C9 C8 . . 120(2)
C10 C9 H9 . . 120.0
C8 C9 H9 . . 120.0
C9 C10 C11 . . 120(3)
C9 C10 H10 . . 120.0
C11 C10 H10 . . 120.0
C12 C11 C10 . . 120(3)
C12 C11 H11 . . 120.0
C10 C11 H11 . . 120.0
C11 C12 C7 . . 120(3)
C11 C12 H12 . . 120.0
C7 C12 H12 . . 120.0
N1 C13 C14 . . 124.9(11)
N1 C13 H13 . . 117.6
C14 C13 H13 . . 117.6
C15 C14 C13 . . 118.0(11)
C15 C14 H14 . . 121.0
C13 C14 H14 . . 121.0
C14 C15 C16 . . 119.4(10)
C14 C15 H15 . . 120.3
C16 C15 H15 . . 120.3
C15 C16 C17 . . 119.3(11)
C15 C16 C23 . . 122.0(11)
C17 C16 C23 . . 118.6(12)
N1 C17 C16 . . 121.2(10)
N1 C17 C18 . . 118.6(9)
C16 C17 C18 . . 120.1(10)
N2 C18 C19 . . 121.9(10)
N2 C18 C17 . . 117.9(9)
C19 C18 C17 . . 120.2(10)
C18 C19 C20 . . 118.6(11)
C18 C19 C24 . . 117.9(11)
C20 C19 C24 . . 123.4(11)
C21 C20 C19 . . 118.6(10)
C21 C20 H20 . . 120.7
C19 C20 H20 . . 120.7
C20 C21 C22 . . 119.4(11)
C20 C21 H21 . . 120.3
C22 C21 H21 . . 120.3
N2 C22 C21 . . 123.8(11)
N2 C22 H22 . . 118.1
C21 C22 H22 . . 118.1
C24 C23 C16 . . 120.6(11)
C24 C23 H23 . . 119.7
C16 C23 H23 . . 119.7
C23 C24 C19 . . 122.4(11)
C23 C24 H24 . . 118.8
C19 C24 H24 . . 118.8
O5 C25 O4 . . 126(3)
O5 C25 O4 . 2_656 80(4)
O4 C25 O4 . 2_656 70(3)
O5 C25 C26 . . 117(4)
O4 C25 C26 . . 116(5)
O4 C25 C26 2_656 . 132(3)
O5 C25 C25 . 2_656 123(5)
O4 C25 C25 . 2_656 45(3)
O4 C25 C25 2_656 2_656 43(2)
C26 C25 C25 . 2_656 106(2)
C27 C26 C25 . . 110(3)
C27 C26 H26A . . 109.7
C25 C26 H26A . . 109.7
C27 C26 H26B . . 109.7
C25 C26 H26B . . 109.7
H26A C26 H26B . . 108.2
C31 C27 C28 . . 120(3)
C31 C27 C26 . . 129(4)
C28 C27 C26 . . 111(3)
C31 C27 H27 . . 120.0
C28 C27 H27 . . 120.0
C26 C27 H27 . . 10.1
C29 C28 C27 . . 120(3)
C29 C28 H28 . . 119.8
C27 C28 H28 . . 119.8
C28 C29 C30 . . 119(3)
C28 C29 H29 . . 120.4
C30 C29 H29 . . 120.4
C29 C30 C31 . 5_677 123(3)
C29 C30 H30 . . 118.4
C31 C30 H30 5_677 . 118.4
C27 C31 C31 . 5_677 126(4)
C27 C31 C30 . 5_677 123(3)
C31 C31 C30 5_677 5_677 111(3)
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 O1 . 2.294(7) y
Er1 O1 2_656 2.294(7) no
Er1 O3 . 2.307(7) y
Er1 O3 2_656 2.307(7) no
Er1 N2 2_656 2.537(8) no
Er1 N2 . 2.537(8) y
Er1 N1 . 2.561(8) y
Er1 N1 2_656 2.561(8) no
N1 C13 . 1.322(14) ?
N1 C17 . 1.390(14) ?
N2 C22 . 1.303(13) ?
N2 C18 . 1.388(13) ?
O1 C1 . 1.265(16) ?
O2 C1 . 1.277(18) ?
O3 H3A . 0.8500 ?
O3 H3B . 0.8500 ?
O4 C25 . 1.23(5) ?
O4 C25 2_656 1.27(4) ?
O4 O4 2_656 1.44(5) ?
O4 O5 2_656 1.60(4) ?
O5 C25 . 1.22(5) ?
O5 O4 2_656 1.60(4) ?
O6 H6A . 0.8499 ?
O6 H6B . 0.8500 ?
C1 C2 . 1.527(18) ?
C2 C3 . 1.50(2) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.39(2) ?
C3 C8 . 1.39(2) ?
C4 C5 . 1.39(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.39(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.39(3) ?
C6 H6 . 0.9300 ?
C7 C12 . 1.39(3) ?
C7 C8 . 1.39(3) ?
C8 C9 . 1.39(3) ?
C9 C10 . 1.39(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.39(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.39(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.401(16) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.381(17) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.385(18) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.411(16) ?
C16 C23 . 1.468(18) ?
C17 C18 . 1.444(16) ?
C18 C19 . 1.406(14) ?
C19 C20 . 1.411(17) ?
C19 C24 . 1.467(18) ?
C20 C21 . 1.362(18) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.419(15) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.326(19) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 O4 2_656 1.27(4) ?
C25 C26 . 1.50(4) ?
C26 C27 . 1.49(5) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C31 . 1.38(4) ?
C27 C28 . 1.38(4) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.37(4) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.40(4) ?
C29 H29 . 0.9300 ?
C30 C31 5_677 1.49(4) ?
C30 H30 . 0.9300 ?
C31 C31 5_677 1.39(5) ?
C31 C30 5_677 1.49(4) ?
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
C22 H22 O1 . 0.93 2.54 2.993(12) 110.3
C6 H6 O6 1_545 0.93 2.45 3.37(4) 171.0
O6 H6B O4 2_656 0.85 2.24 2.88(4) 131.6
O6 H6A O5 . 0.85 2.02 2.62(4) 126.8
O3 H3B O5 2_656 0.85 1.87 2.52(2) 131.7
O3 H3B O4 2_656 0.85 2.44 3.27(2) 164.2
O3 H3B O4 . 0.85 1.93 2.73(2) 158.1
O3 H3A O2 2_656 0.85 1.98 2.691(13) 140.4
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_4
_geom_torsion
O1 Er1 N1 C13 . . -126.0(9)
O1 Er1 N1 C13 2_656 . 97.4(9)
O3 Er1 N1 C13 . . 20.1(9)
O3 Er1 N1 C13 2_656 . -58.9(9)
N2 Er1 N1 C13 2_656 . 130.8(8)
N2 Er1 N1 C13 . . -177.8(10)
N1 Er1 N1 C13 2_656 . -19.2(8)
O1 Er1 N1 C17 . . 63.7(7)
O1 Er1 N1 C17 2_656 . -72.8(7)
O3 Er1 N1 C17 . . -150.1(7)
O3 Er1 N1 C17 2_656 . 130.9(7)
N2 Er1 N1 C17 2_656 . -39.4(8)
N2 Er1 N1 C17 . . 12.0(6)
N1 Er1 N1 C17 2_656 . 170.5(7)
O1 Er1 N2 C22 . . 45.6(8)
O1 Er1 N2 C22 2_656 . -105.5(8)
O3 Er1 N2 C22 . . -152.5(7)
O3 Er1 N2 C22 2_656 . 111.4(8)
N2 Er1 N2 C22 2_656 . -33.6(7)
N1 Er1 N2 C22 . . 177.9(9)
N1 Er1 N2 C22 2_656 . 11.9(10)
O1 Er1 N2 C18 . . -144.5(7)
O1 Er1 N2 C18 2_656 . 64.4(7)
O3 Er1 N2 C18 . . 17.4(9)
O3 Er1 N2 C18 2_656 . -78.7(7)
N2 Er1 N2 C18 2_656 . 136.3(8)
N1 Er1 N2 C18 . . -12.2(6)
N1 Er1 N2 C18 2_656 . -178.3(6)
O1 Er1 O1 C1 2_656 . -170.1(13)
O3 Er1 O1 C1 . . -17.1(15)
O3 Er1 O1 C1 2_656 . 26.1(12)
N2 Er1 O1 C1 2_656 . -126.3(13)
N2 Er1 O1 C1 . . 144.1(13)
N1 Er1 O1 C1 . . 95.2(13)
N1 Er1 O1 C1 2_656 . -58.6(12)
Er1 O1 C1 O2 . . -38(2)
Er1 O1 C1 C2 . . 143.5(11)
O1 C1 C2 C3 . . 37.5(17)
O2 C1 C2 C3 . . -141.0(15)
C1 C2 C3 C4 . . -100.0(15)
C1 C2 C3 C8 . . 78.1(17)
C8 C3 C4 C5 . . 0(2)
C2 C3 C4 C5 . . 178.2(13)
C3 C4 C5 C6 . . 0(2)
C4 C5 C6 C7 . . 0(2)
C5 C6 C7 C12 . . 180.0(16)
C5 C6 C7 C8 . . 0(3)
C4 C3 C8 C7 . . 0(2)
C2 C3 C8 C7 . . -178.1(14)
C4 C3 C8 C9 . . 180.0(14)
C2 C3 C8 C9 . . 2(2)
C12 C7 C8 C3 . . -180.0(14)
C6 C7 C8 C3 . . 0(2)
C12 C7 C8 C9 . . 0(2)
C6 C7 C8 C9 . . 180.0(15)
C3 C8 C9 C10 . . 180.0(14)
C7 C8 C9 C10 . . 0(2)
C8 C9 C10 C11 . . 0(3)
C9 C10 C11 C12 . . 0(3)
C10 C11 C12 C7 . . 0(3)
C8 C7 C12 C11 . . 0(3)
C6 C7 C12 C11 . . -180.0(18)
C17 N1 C13 C14 . . 2.2(16)
Er1 N1 C13 C14 . . -168.1(9)
N1 C13 C14 C15 . . -0.9(18)
C13 C14 C15 C16 . . -2.4(17)
C14 C15 C16 C17 . . 4.2(17)
C14 C15 C16 C23 . . -179.2(11)
C13 N1 C17 C16 . . -0.2(14)
Er1 N1 C17 C16 . . 170.8(8)
C13 N1 C17 C18 . . 177.6(9)
Er1 N1 C17 C18 . . -11.3(11)
C15 C16 C17 N1 . . -2.9(16)
C23 C16 C17 N1 . . -179.6(9)
C15 C16 C17 C18 . . 179.3(10)
C23 C16 C17 C18 . . 2.5(15)
C22 N2 C18 C19 . . 0.5(14)
Er1 N2 C18 C19 . . -170.0(7)
C22 N2 C18 C17 . . -177.8(9)
Er1 N2 C18 C17 . . 11.8(11)
N1 C17 C18 N2 . . -0.1(13)
C16 C17 C18 N2 . . 177.7(9)
N1 C17 C18 C19 . . -178.4(9)
C16 C17 C18 C19 . . -0.5(14)
N2 C18 C19 C20 . . 0.0(15)
C17 C18 C19 C20 . . 178.2(10)
N2 C18 C19 C24 . . -179.3(9)
C17 C18 C19 C24 . . -1.1(14)
C18 C19 C20 C21 . . -0.2(17)
C24 C19 C20 C21 . . 179.1(11)
C19 C20 C21 C22 . . -0.1(18)
C18 N2 C22 C21 . . -0.8(15)
Er1 N2 C22 C21 . . 169.1(8)
C20 C21 C22 N2 . . 0.7(18)
C15 C16 C23 C24 . . -179.6(12)
C17 C16 C23 C24 . . -3.0(17)
C16 C23 C24 C19 . . 1.3(19)
C18 C19 C24 C23 . . 0.7(17)
C20 C19 C24 C23 . . -178.6(12)
O4 O5 C25 O4 2_656 . -56(4)
O4 O5 C25 C26 2_656 . 132(5)
O4 O5 C25 C25 2_656 2_656 -2(3)
C25 O4 C25 O5 2_656 . 102(7)
O4 O4 C25 O5 2_656 . 61(5)
O5 O4 C25 O5 2_656 . 99(5)
C25 O4 C25 O4 2_656 2_656 42(3)
O5 O4 C25 O4 2_656 2_656 39(5)
C25 O4 C25 C26 2_656 . -86(3)
O4 O4 C25 C26 2_656 . -128(4)
O5 O4 C25 C26 2_656 . -89(6)
O4 O4 C25 C25 2_656 2_656 -42(3)
O5 O4 C25 C25 2_656 2_656 -3(4)
O5 C25 C26 C27 . . 67(6)
O4 C25 C26 C27 . . -105(5)
O4 C25 C26 C27 2_656 . 168(6)
C25 C25 C26 C27 2_656 . -152(5)
C25 C26 C27 C31 . . -103(4)
C25 C26 C27 C28 . . 82(4)
C31 C27 C28 C29 . . -5(3)
C26 C27 C28 C29 . . 170(2)
C27 C28 C29 C30 . . 1(3)
C28 C29 C30 C31 . 5_677 3(3)
C28 C27 C31 C31 . 5_677 3(4)
C26 C27 C31 C31 . 5_677 -171(3)
C28 C27 C31 C30 . 5_677 -175(2)
C26 C27 C31 C30 . 5_677 11(4)
