#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/67/2016722.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_2016722
loop_
_publ_author_name
'Wang, Yan'
'Shen, Ying-Zhong'
_publ_section_title
;A novel three-dimensional heterometallic coordination polymer:
 poly[[hexaaquabis[μ₃-3,5-dicarboxylatopyrazolato-κ⁵O³,N²:N¹,O⁵:O^5'^](μ₂-oxalato-κ⁴O¹,O²:O^1'^,O^2'^)copper(II)dierbium(III)]
 trihydrate]
;
_journal_coeditor_code           HJ3077
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S0108270108017630
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu Er2 (C5 H N2 O4)2 (C2 O4) (H2 O)6], 3H2 O'
_chemical_formula_moiety         'C12 H14 Cu Er2 N4 O18, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Cu Er2 N4 O21'
_chemical_formula_weight         954.38
_chemical_name_systematic
;
poly[[hexaaquabis[μ₃-3,5-dicarboxylatopyrazolato-
κ⁵O³,N²:N¹,O⁵:O^5'^](μ₂-oxalato-
κ⁴O¹,O²:O^1'^,O^2'^)copper(II)dierbium(III)] trihydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.607(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.829(9)
_cell_length_b                   6.9457(16)
_cell_length_c                   22.772(5)
_cell_measurement_temperature    295(2)
_cell_volume                     4864.6(19)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    7.810
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.891
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0463
_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)+(0.01P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                3070
_reflns_number_total             4281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hj3077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016722
_cod_database_fobs_code          2016722
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
Cu Cu1 0.75392(4) 0.99618(19) -0.00235(7) 0.0223(3) Uani d . 1
Er Er1 0.807097(16) 1.03018(7) 0.23411(3) 0.02228(15) Uani d . 1
Er Er2 1.003527(15) 0.76470(7) 0.38941(3) 0.01919(14) Uani d . 1
C C1 0.6683(3) 1.1134(14) -0.0793(6) 0.018(2) Uani d . 1
C C2 0.6866(3) 1.1376(16) -0.0026(6) 0.0235(13) Uani d . 1
C C3 0.6713(3) 1.2018(14) 0.0364(6) 0.022(3) Uani d . 1
H H3 0.6437 1.2464 0.0195 0.027 Uiso d R 1
C C4 0.7078(3) 1.1832(15) 0.1070(5) 0.021(3) Uani d . 1
C C5 0.7157(4) 1.2328(17) 0.1785(6) 0.027(3) Uani d . 1
N N1 0.7288(3) 1.0917(12) 0.0431(4) 0.0235(13) Uani d . 1
N N2 0.7422(3) 1.1173(12) 0.1114(4) 0.0235(13) Uani d . 1
O O1 0.6961(2) 1.0535(10) -0.0904(3) 0.0224(18) Uani d . 1
O O2 0.6304(2) 1.1490(11) -0.1273(4) 0.032(2) Uani d . 1
O O3 0.7505(2) 1.1632(11) 0.2324(4) 0.035(2) Uani d . 1
O O4 0.6889(2) 1.3355(11) 0.1785(4) 0.030(2) Uani d . 1
C C6 0.8205(3) 0.8548(15) -0.0056(6) 0.0215(18) Uani d . 1
C C7 0.8382(3) 0.8709(14) 0.0706(6) 0.0215(18) Uani d . 1
C C8 0.8769(4) 0.8305(15) 0.1366(6) 0.032(3) Uani d . 1
H H8 0.9022 0.7802 0.1449 0.039 Uiso d R 1
C C9 0.8691(3) 0.8802(15) 0.1867(6) 0.023(3) Uani d . 1
C C10 0.8952(3) 0.8658(15) 0.2658(6) 0.023(3) Uani d . 1
N N3 0.8102(3) 0.9429(12) 0.0832(4) 0.023(2) Uani d . 1
N N4 0.8285(3) 0.9498(12) 0.1537(5) 0.024(2) Uani d . 1
O O5 0.7792(2) 0.8912(10) -0.0494(4) 0.0279(19) Uani d . 1
O O6 0.8425(2) 0.8092(10) -0.0271(4) 0.0287(19) Uani d . 1
O O7 0.8764(2) 0.9096(11) 0.2951(4) 0.030(2) Uani d . 1
O O8 0.9339(2) 0.8076(10) 0.2994(4) 0.0276(19) Uani d . 1
C C11 1.0000 0.892(2) 0.2500 0.0266(8) Uani d S 1
C C12 1.0000 0.668(2) 0.2500 0.0266(8) Uani d S 1
C C13 0.9952(4) 1.0891(14) 0.4771(6) 0.0266(8) Uani d . 1
O O9 0.7736(2) 0.7417(11) 0.1827(4) 0.036(2) Uani d . 1
H H9A 0.7632 0.6856 0.2066 0.043 Uiso d R 1
H H9B 0.7495 0.7646 0.1356 0.043 Uiso d R 1
O O10 0.8408(2) 1.2042(10) 0.3435(4) 0.036(2) Uani d . 1
H H10A 0.8368 1.1601 0.3781 0.043 Uiso d R 1
H H10B 0.8695 1.2480 0.3657 0.043 Uiso d R 1
O O11 0.8260(2) 1.3370(11) 0.2208(4) 0.042(2) Uani d . 1
H H11A 0.8064 1.3776 0.1734 0.050 Uiso d R 1
H H11B 0.8550 1.3304 0.2364 0.050 Uiso d R 1
O O12 1.0016(2) 0.9713(10) 0.3011(4) 0.0266(8) Uani d . 1
O O13 1.0062(2) 0.5922(9) 0.3046(4) 0.0266(8) Uani d . 1
O O14 0.9925(2) 1.0680(9) 0.4205(4) 0.0266(8) Uani d . 1
O O15 1.0096(2) 0.7572(10) 0.4989(4) 0.0266(8) Uani d . 1
O O16 0.9640(2) 0.4938(10) 0.3838(4) 0.0316(19) Uani d . 1
H H16A 0.9809 0.4309 0.4287 0.038 Uiso d R 1
H H16B 0.9581 0.4113 0.3462 0.038 Uiso d R 1
O O17 1.0567(2) 0.5282(11) 0.4596(4) 0.037(2) Uani d . 1
H H17A 1.0714 0.5586 0.5088 0.044 Uiso d R 1
H H17B 1.0772 0.5266 0.4488 0.044 Uiso d R 1
O O18 1.0706(2) 0.9117(10) 0.4474(4) 0.040(2) Uani d . 1
H H18A 1.0898 0.9023 0.4982 0.048 Uiso d R 1
H H18B 1.0864 0.8743 0.4294 0.048 Uiso d R 1
O O19 0.9306(3) 0.2694(12) 0.2718(4) 0.065(3) Uani d . 1
H H19A 0.9123 0.3255 0.2257 0.077 Uiso d R 1
H H19B 0.9512 0.2034 0.2693 0.077 Uiso d R 1
O O20 0.8911(3) 0.5464(13) 0.3839(6) 0.081(4) Uani d . 1
H H20A 0.9024 0.6515 0.3743 0.097 Uiso d R 1
H H20B 0.8668 0.5847 0.3828 0.097 Uiso d R 1
O O21 1.0688(2) 1.2537(10) 0.3914(4) 0.0312(19) Uani d . 1
H H21A 1.0866 1.3021 0.3790 0.037 Uiso d R 1
H H21B 1.0400 1.2320 0.3505 0.037 Uiso d R 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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N3 . . 97.3(4) y
N1 Cu1 O5 . . 178.5(3) ?
N3 Cu1 O5 . . 82.8(3) y
N1 Cu1 O1 . . 82.6(3) y
N3 Cu1 O1 . . 179.5(3) ?
O5 Cu1 O1 . . 97.2(3) y
N1 Cu1 Er1 . . 49.1(3) y
N3 Cu1 Er1 . . 48.4(2) y
O5 Cu1 Er1 . . 130.9(2) y
O1 Cu1 Er1 . . 131.58(19) y
O9 Er1 O7 . . 95.0(3) y
O9 Er1 O3 . . 96.3(3) y
O7 Er1 O3 . . 151.3(2) y
O9 Er1 O11 . . 148.8(3) y
O7 Er1 O11 . . 94.8(3) y
O3 Er1 O11 . . 89.0(3) y
O9 Er1 O4 . 4_645 70.8(2) y
O7 Er1 O4 . 4_645 77.8(2) y
O3 Er1 O4 . 4_645 81.1(3) y
O11 Er1 O4 . 4_645 140.3(3) y
O9 Er1 O10 . . 141.4(2) y
O7 Er1 O10 . . 79.9(3) y
O3 Er1 O10 . . 74.9(2) y
O11 Er1 O10 . . 69.6(2) y
O4 Er1 O10 4_645 . 70.8(2) y
O9 Er1 N4 . . 75.3(3) y
O7 Er1 N4 . . 67.2(3) y
O3 Er1 N4 . . 141.4(3) y
O11 Er1 N4 . . 81.4(3) y
O4 Er1 N4 4_645 . 128.1(3) y
O10 Er1 N4 . . 133.7(3) y
O9 Er1 N2 . . 75.5(3) y
O7 Er1 N2 . . 143.1(3) y
O3 Er1 N2 . . 65.5(3) y
O11 Er1 N2 . . 78.9(3) y
O4 Er1 N2 4_645 . 128.9(3) y
O10 Er1 N2 . . 129.2(3) y
N4 Er1 N2 . . 75.9(3) y
O9 Er1 Cu1 . . 67.49(17) y
O7 Er1 Cu1 . . 105.10(18) y
O3 Er1 Cu1 . . 103.59(18) y
O11 Er1 Cu1 . . 81.36(18) y
O4 Er1 Cu1 4_645 . 138.30(18) y
O10 Er1 Cu1 . . 150.87(17) y
N4 Er1 Cu1 . . 38.1(2) y
N2 Er1 Cu1 . . 38.12(19) y
O8 Er2 O18 . . 141.8(3) y
O8 Er2 O13 . . 84.5(2) y
O18 Er2 O13 . . 97.9(3) y
O8 Er2 O14 . . 80.4(2) y
O18 Er2 O14 . . 76.0(2) y
O13 Er2 O14 . . 144.9(2) y
O8 Er2 O17 . . 143.5(3) y
O18 Er2 O17 . . 72.6(3) y
O13 Er2 O17 . . 76.8(2) y
O14 Er2 O17 . . 130.9(3) y
O8 Er2 O16 . . 71.6(2) y
O18 Er2 O16 . . 146.6(2) y
O13 Er2 O16 . . 82.9(2) y
O14 Er2 O16 . . 121.1(2) y
O17 Er2 O16 . . 75.2(2) y
O8 Er2 O15 . . 108.1(2) y
O18 Er2 O15 . . 90.4(3) y
O13 Er2 O15 . . 147.1(2) y
O14 Er2 O15 . . 68.0(2) y
O17 Er2 O15 . . 75.5(2) y
O16 Er2 O15 . . 73.1(2) y
O8 Er2 O12 . . 73.2(2) y
O18 Er2 O12 . . 72.9(3) y
O13 Er2 O12 . . 67.2(2) y
O14 Er2 O12 . . 78.2(2) y
O17 Er2 O12 . . 125.0(2) y
O16 Er2 O12 . . 135.3(2) y
O15 Er2 O12 . . 145.1(2) y
O2 C1 O1 . . 124.0(10) ?
O2 C1 C2 . . 122.4(9) ?
O1 C1 C2 . . 113.5(9) ?
N1 C2 C3 . . 109.3(9) ?
N1 C2 C1 . . 114.9(9) ?
C3 C2 C1 . . 135.8(10) ?
C2 C3 C4 . . 102.1(8) ?
C2 C3 H3 . . 129.0 ?
C4 C3 H3 . . 129.0 ?
N2 C4 C3 . . 113.0(9) ?
N2 C4 C5 . . 115.1(9) ?
C3 C4 C5 . . 131.8(9) ?
O4 C5 O3 . . 127.8(10) ?
O4 C5 C4 . . 118.7(10) ?
O3 C5 C4 . . 113.6(10) ?
N2 N1 C2 . . 110.3(8) ?
N2 N1 Cu1 . . 135.5(7) ?
C2 N1 Cu1 . . 114.2(7) ?
C4 N2 N1 . . 105.4(8) ?
C4 N2 Er1 . . 116.8(7) ?
N1 N2 Er1 . . 137.0(6) ?
C1 O1 Cu1 . . 114.6(6) ?
C5 O3 Er1 . . 127.0(7) ?
C5 O4 Er1 . 4_655 133.2(7) ?
O6 C6 O5 . . 122.4(10) ?
O6 C6 C7 . . 123.3(10) ?
O5 C6 C7 . . 114.3(10) ?
N3 C7 C8 . . 108.1(10) ?
N3 C7 C6 . . 114.3(9) ?
C8 C7 C6 . . 137.6(11) ?
C9 C8 C7 . . 104.3(10) ?
C9 C8 H8 . . 128.1 ?
C7 C8 H8 . . 127.6 ?
N4 C9 C8 . . 110.6(10) ?
N4 C9 C10 . . 116.3(10) ?
C8 C9 C10 . . 133.1(10) ?
O8 C10 O7 . . 124.8(10) ?
O8 C10 C9 . . 118.7(10) ?
O7 C10 C9 . . 116.6(10) ?
N4 N3 C7 . . 110.5(8) ?
N4 N3 Cu1 . . 135.5(7) ?
C7 N3 Cu1 . . 113.9(7) ?
N3 N4 C9 . . 106.4(8) ?
N3 N4 Er1 . . 138.0(6) ?
C9 N4 Er1 . . 115.4(7) ?
C6 O5 Cu1 . . 114.1(7) ?
C10 O7 Er1 . . 124.4(7) ?
C10 O8 Er2 . . 159.5(7) ?
O12 C11 O12 . 2_755 128.1(14) ?
O12 C11 C12 . . 115.9(7) ?
O12 C11 C12 2_755 . 115.9(7) ?
O13 C12 O13 . 2_755 129.7(14) ?
O13 C12 C11 . . 115.2(7) ?
O13 C12 C11 2_755 . 115.2(7) ?
O14 C13 O15 . 5_776 127.2(9) ?
O14 C13 C13 . 5_776 117.2(12) ?
O15 C13 C13 5_776 5_776 115.6(11) ?
Er1 O9 H9A . . 111.5 ?
Er1 O9 H9B . . 108.5 ?
H9A O9 H9B . . 106.5 ?
Er1 O10 H10A . . 117.9 ?
Er1 O10 H10B . . 118.5 ?
H10A O10 H10B . . 110.7 ?
Er1 O11 H11A . . 109.4 ?
Er1 O11 H11B . . 106.7 ?
H11A O11 H11B . . 115.0 ?
C11 O12 Er2 . . 118.0(8) ?
C12 O13 Er2 . . 122.6(8) ?
C13 O14 Er2 . . 120.0(6) ?
C13 O15 Er2 5_776 . 119.1(6) ?
Er2 O16 H16A . . 107.6 ?
Er2 O16 H16B . . 109.9 ?
H16A O16 H16B . . 110.9 ?
Er2 O17 H17A . . 109.4 ?
Er2 O17 H17B . . 109.8 ?
H17A O17 H17B . . 107.9 ?
Er2 O18 H18A . . 118.4 ?
Er2 O18 H18B . . 113.3 ?
H18A O18 H18B . . 106.7 ?
H19A O19 H19B . . 103.7 ?
H20A O20 H20B . . 110.2 ?
H21A O21 H21B . . 112.3 ?
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
Cu1 N1 . 1.887(8) y
Cu1 N3 . 1.907(8) y
Cu1 O5 . 1.945(7) y
Cu1 O1 . 1.964(6) y
Cu1 Er1 . 4.5260(18) y
Cu1 Er2 . 8.558(2) y
Er1 O9 . 2.295(7) y
Er1 O7 . 2.295(7) y
Er1 O3 . 2.310(7) y
Er1 O11 . 2.323(7) y
Er1 O4 4_645 2.338(7) y
Er1 O10 . 2.366(7) y
Er1 N4 . 2.459(8) y
Er1 N2 . 2.492(8) y
Er1 Er2 . 6.3657(16) y
Er2 O8 . 2.222(7) y
Er2 O18 . 2.308(7) y
Er2 O13 . 2.325(7) y
Er2 O14 . 2.336(7) y
Er2 O17 . 2.356(7) y
Er2 O16 . 2.360(7) y
Er2 O15 . 2.368(6) y
Er2 O12 . 2.438(7) y
C1 O2 . 1.221(11) ?
C1 O1 . 1.285(10) ?
C1 C2 . 1.465(14) ?
C2 N1 . 1.342(12) ?
C2 C3 . 1.385(12) ?
C3 C4 . 1.387(13) ?
C3 H3 . 0.9301 ?
C4 N2 . 1.328(11) ?
C4 C5 . 1.514(13) ?
C5 O4 . 1.240(11) ?
C5 O3 . 1.261(12) ?
N1 N2 . 1.337(11) ?
O4 Er1 4_655 2.338(7) ?
C6 O6 . 1.227(11) ?
C6 O5 . 1.299(12) ?
C6 C7 . 1.456(14) ?
C7 N3 . 1.343(12) ?
C7 C8 . 1.385(14) ?
C8 C9 . 1.379(14) ?
C8 H8 . 0.9297 ?
C9 N4 . 1.347(12) ?
C9 C10 . 1.470(14) ?
C10 O8 . 1.260(11) ?
C10 O7 . 1.262(11) ?
N3 N4 . 1.330(11) ?
C11 O12 . 1.254(9) ?
C11 O12 2_755 1.254(9) ?
C11 C12 . 1.557(19) ?
C12 O13 . 1.240(8) ?
C12 O13 2_755 1.240(8) ?
C13 O14 . 1.242(11) ?
C13 O15 5_776 1.258(11) ?
C13 C13 5_776 1.518(19) ?
O9 H9A . 0.9219 ?
O9 H9B . 0.9328 ?
O10 H10A . 0.9333 ?
O10 H10B . 0.9413 ?
O11 H11A . 0.9281 ?
O11 H11B . 0.9366 ?
O15 C13 5_776 1.258(11) ?
O16 H16A . 0.9400 ?
O16 H16B . 0.9425 ?
O17 H17A . 0.9406 ?
O17 H17B . 0.9430 ?
O18 H18A . 0.9427 ?
O18 H18B . 0.9363 ?
O19 H19A . 0.9419 ?
O19 H19B . 0.9322 ?
O20 H20A . 0.9349 ?
O20 H20B . 0.9414 ?
O21 H21A . 0.9319 ?
O21 H21B . 0.9458 ?
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 H9A O3 4_645 0.92 1.75 2.630(9) 158.5
O9 H9B O5 7_665 0.93 1.93 2.646(10) 132.0
O10 H10A O6 6_576 0.93 2.05 2.910(9) 151.9
O10 H10B O20 1_565 0.94 2.18 2.842(11) 126.7
O11 H11A O1 7_675 0.93 1.90 2.683(9) 141.0
O11 H11B O19 1_565 0.94 2.52 3.447(11) 172.6
O16 H16A O15 5_766 0.94 1.97 2.839(9) 153.7
O16 H16B O19 . 0.94 1.70 2.604(11) 160.9
O17 H17A O20 5_766 0.94 2.12 2.945(12) 146.4
O19 H19A O2 7_665 0.94 1.86 2.762(11) 160.7
O19 H19B O12 1_545 0.93 2.27 3.141(11) 155.0
O20 H20A O7 . 0.93 2.32 3.075(11) 138.0
O20 H20B O4 4_645 0.94 2.45 3.194(11) 136.0
O21 H21A O2 8_576 0.93 1.78 2.687(9) 165.1
O21 H21B O12 . 0.95 2.18 2.906(9) 132.8
