#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:38:05 +0200 (mar 06 de oct de 2020) $
#$Revision: 257515 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/52/7705212.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_7705212
loop_
_publ_author_name
'Du, Yi'
'Yang, Huayong'
'Liu, Ruijuan'
'Shao, Caiyun'
'Yang, Lirong'
_publ_section_title
;
 A multi-responsive chemosensor for highly sensitive and selective
 detection of Fe³⁺, Cu²⁺,
 Cr₂O₇²⁻ and nitrobenzene based on a
 luminescent lanthanide metal-organic framework.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13003
_journal_page_last               13016
_journal_paper_doi               10.1039/d0dt02120b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C16 H10 Nd O11, C9 H8 N2'
_chemical_formula_sum            'C25 H18 N2 Nd O11'
_chemical_formula_weight         666.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-14 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.7074(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2535(18)
_cell_length_b                   8.5688(9)
_cell_length_c                   19.213(2)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.65
_cell_volume                     2430.9(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15058
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_min         2.158
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0997 before and 0.0525 after correction. The Ratio of minimum to maximum transmission is 0.7559. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0185P)²+0.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5179
_reflns_number_total             5981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02120b2.cif
_cod_data_source_block           10735
_cod_depositor_comments
'Adding full bibliography for 7705210--7705215.cif.'
_cod_database_code               7705212
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.473
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), N1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.63377(2) 0.58829(2) 0.03666(2) 0.01467(5) Uani 1 1 d . . . . .
C1 C 0.07645(19) 0.9947(4) 0.32579(16) 0.0344(7) Uani 1 1 d . . . . .
H1 H 0.130287 1.039334 0.329481 0.041 Uiso 1 1 calc R . . . .
C2 C -0.03104(19) 0.9062(4) 0.35542(17) 0.0330(7) Uani 1 1 d . . . . .
H2 H -0.063334 0.880085 0.383891 0.040 Uiso 1 1 calc R . . . .
C3 C -0.05773(19) 0.8834(3) 0.27980(16) 0.0296(6) Uani 1 1 d . . . . .
H3 H -0.111794 0.838173 0.246170 0.036 Uiso 1 1 calc R . . . .
C4 C 0.0072(2) 0.9531(4) 0.18575(16) 0.0338(7) Uani 1 1 d . . . . .
C5 C -0.0659(2) 1.0233(5) 0.12876(17) 0.0486(9) Uani 1 1 d . . . . .
H5 H -0.113998 1.058567 0.138696 0.058 Uiso 1 1 calc R . . . .
C6 C -0.0678(2) 1.0414(5) 0.05668(17) 0.0461(9) Uani 1 1 d . . . . .
H6 H -0.117451 1.090129 0.018700 0.055 Uiso 1 1 calc R . . . .
C7 C 0.0014(2) 0.9896(4) 0.03957(16) 0.0407(8) Uani 1 1 d . . . . .
C8 C 0.0752(3) 0.9230(6) 0.0982(2) 0.0843(18) Uani 1 1 d . . . . .
H8 H 0.124036 0.889988 0.088736 0.101 Uiso 1 1 calc R . . . .
C9 C 0.0782(3) 0.9040(6) 0.1715(2) 0.0758(16) Uani 1 1 d . . . . .
H9 H 0.128358 0.858105 0.210180 0.091 Uiso 1 1 calc R . . . .
C10 C 0.30345(16) 0.7640(3) -0.10069(14) 0.0205(5) Uani 1 1 d . . . . .
C11 C 0.33232(16) 0.8323(3) -0.15949(13) 0.0168(5) Uani 1 1 d . . . . .
C12 C 0.27234(17) 0.9326(3) -0.21397(14) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.214229 0.946453 -0.216893 0.024 Uiso 1 1 calc R . . . .
C13 C 0.29903(16) 1.0120(3) -0.26394(12) 0.0174(5) Uani 1 1 d . . . . .
C14 C 0.38410(17) 0.9900(3) -0.26202(14) 0.0228(5) Uani 1 1 d . . . . .
H14 H 0.401380 1.043286 -0.295933 0.027 Uiso 1 1 calc R . . . .
C15 C 0.44329(18) 0.8877(3) -0.20902(15) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.500471 0.871538 -0.207766 0.027 Uiso 1 1 calc R . . . .
C16 C 0.41811(16) 0.8076(3) -0.15691(13) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.48678(16) 0.7039(3) -0.09904(13) 0.0165(5) Uani 1 1 d . . . . .
C18 C 0.67152(17) 0.6634(3) 0.19355(13) 0.0213(5) Uani 1 1 d . . . . .
C19 C 0.69050(17) 0.6414(3) 0.27644(13) 0.0200(5) Uani 1 1 d . . . . .
C20 C 0.6643(2) 0.5005(3) 0.29667(16) 0.0301(6) Uani 1 1 d . . . . .
H20 H 0.634162 0.427144 0.258863 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6821(2) 0.4676(3) 0.37177(17) 0.0335(7) Uani 1 1 d . . . . .
H21 H 0.665757 0.371641 0.384776 0.040 Uiso 1 1 calc R . . . .
C22 C 0.72445(19) 0.5779(3) 0.42749(15) 0.0251(6) Uani 1 1 d . . . . .
H22 H 0.734588 0.556977 0.477923 0.030 Uiso 1 1 calc R . . . .
C23 C 0.75236(16) 0.7204(3) 0.40965(13) 0.0181(5) Uani 1 1 d . . . . .
C24 C 0.79898(17) 0.8344(3) 0.47377(13) 0.0219(5) Uani 1 1 d . . . . .
C25 C 0.73551(15) 0.7502(3) 0.33351(12) 0.0158(5) Uani 1 1 d . . . . .
N1 N 0.05260(16) 0.9751(3) 0.38263(13) 0.0337(6) Uani 1 1 d . . . . .
H1A H 0.084431 1.001441 0.429492 0.040 Uiso 1 1 calc R . . . .
N2 N 0.01027(16) 0.9397(3) 0.26171(13) 0.0305(5) Uani 1 1 d . . . . .
O1 O 0.59093(12) 0.6383(2) 0.14437(10) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.73439(12) 0.6936(2) 0.17364(10) 0.0272(4) Uani 1 1 d . . . . .
O3 O 0.76531(11) 0.89017(19) 0.31563(9) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.86622(14) 0.9068(3) 0.47719(11) 0.0401(6) Uani 1 1 d . . . . .
O5 O 0.76677(12) 0.8457(2) 0.52363(10) 0.0273(4) Uani 1 1 d . . . . .
O6 O 0.56305(12) 0.6896(2) -0.09822(10) 0.0253(4) Uani 1 1 d . . . . .
O7 O 0.46707(11) 0.6352(2) -0.04808(9) 0.0192(4) Uani 1 1 d . . . . .
O8 O 0.30836(15) 0.8513(2) -0.04724(11) 0.0346(5) Uani 1 1 d . . . . .
O9 O 0.27498(12) 0.6253(2) -0.10978(10) 0.0236(4) Uani 1 1 d . . . . .
O1W O 0.61274(15) 0.3782(2) -0.06202(11) 0.0350(5) Uani 1 1 d . . . . .
H1WA H 0.558558 0.357376 -0.092883 0.042 Uiso 1 1 d R . . . .
H1WB H 0.640208 0.292106 -0.046093 0.042 Uiso 1 1 d R . . . .
O2W O 0.59828(16) 0.8796(2) 0.03830(12) 0.0362(5) Uani 1 1 d . . . . .
H2WA H 0.576885 0.891564 0.071460 0.043 Uiso 1 1 d R . . . .
H2WB H 0.624345 0.964174 0.036030 0.043 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
_geom_angle_publ_flag
O1 Nd1 O2 51.35(6) . . ?
O1 Nd1 O6 129.38(6) . . ?
O1 Nd1 O7 69.43(6) . 3_665 ?
O1 Nd1 O7 84.91(6) . . ?
O1 Nd1 O1W 138.60(7) . . ?
O1 Nd1 O2W 71.26(7) . . ?
O5 Nd1 O1 129.75(6) 4_575 . ?
O5 Nd1 O2 78.90(6) 4_575 . ?
O5 Nd1 O6 81.45(6) 4_575 . ?
O5 Nd1 O7 132.54(6) 4_575 . ?
O5 Nd1 O7 146.24(6) 4_575 3_665 ?
O5 Nd1 O9 82.83(6) 4_575 3_665 ?
O5 Nd1 O1W 86.20(7) 4_575 . ?
O5 Nd1 O2W 89.35(7) 4_575 . ?
O6 Nd1 O2 138.15(6) . . ?
O6 Nd1 O7 51.59(5) . . ?
O6 Nd1 O7 108.07(5) . 3_665 ?
O6 Nd1 O1W 67.20(6) . . ?
O6 Nd1 O2W 70.61(6) . . ?
O7 Nd1 O2 129.91(6) . . ?
O7 Nd1 O2 108.79(5) 3_665 . ?
O7 Nd1 O7 68.17(6) . 3_665 ?
O7 Nd1 O2W 70.68(6) . . ?
O9 Nd1 O1 87.92(7) 3_665 . ?
O9 Nd1 O2 72.57(6) 3_665 . ?
O9 Nd1 O6 140.44(6) 3_665 . ?
O9 Nd1 O7 69.22(6) 3_665 3_665 ?
O9 Nd1 O7 136.58(6) 3_665 . ?
O9 Nd1 O1W 75.73(6) 3_665 . ?
O9 Nd1 O2W 145.13(6) 3_665 . ?
O1W Nd1 O2 146.32(6) . . ?
O1W Nd1 O7 81.87(6) . . ?
O1W Nd1 O7 69.23(6) . 3_665 ?
O1W Nd1 O2W 137.77(6) . . ?
O2W Nd1 O2 72.58(6) . . ?
O2W Nd1 O7 124.41(6) . 3_665 ?
N1 C1 H1 125.8 . . ?
N1 C1 N2 108.5(3) . . ?
N2 C1 H1 125.8 . . ?
C3 C2 H2 126.4 . . ?
C3 C2 N1 107.2(3) . . ?
N1 C2 H2 126.4 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 N2 106.9(2) . . ?
N2 C3 H3 126.5 . . ?
C5 C4 N2 119.6(3) . . ?
C9 C4 C5 120.0(3) . . ?
C9 C4 N2 120.4(3) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C7 121.4(4) . 3_575 ?
C6 C7 C8 117.3(3) . . ?
C8 C7 C7 121.3(4) . 3_575 ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 119.4(3) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O8 C10 C11 116.8(2) . . ?
O8 C10 O9 125.0(2) . . ?
O9 C10 C11 118.2(2) . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 C16 119.9(2) . . ?
C16 C11 C10 122.3(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 O3 123.4(2) . 3_675 ?
O3 C13 C12 115.7(2) 3_675 . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.0(2) . . ?
C11 C16 C17 122.9(2) . . ?
C15 C16 C17 118.0(2) . . ?
O6 C17 C16 120.0(2) . . ?
O6 C17 O7 120.6(2) . . ?
O7 C17 C16 119.3(2) . . ?
O1 C18 C19 117.2(2) . . ?
O2 C18 C19 121.0(2) . . ?
O2 C18 O1 121.6(2) . . ?
C20 C19 C18 117.0(2) . . ?
C20 C19 C25 118.9(2) . . ?
C25 C19 C18 124.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.1(2) . . ?
C22 C23 C25 118.4(2) . . ?
C25 C23 C24 123.4(2) . . ?
O4 C24 C23 120.1(2) . . ?
O4 C24 O5 123.8(2) . . ?
O5 C24 C23 116.1(2) . . ?
C19 C25 C23 120.8(2) . . ?
O3 C25 C19 120.4(2) . . ?
O3 C25 C23 118.8(2) . . ?
C1 N1 C2 109.2(2) . . ?
C1 N1 H1A 125.4 . . ?
C2 N1 H1A 125.4 . . ?
C1 N2 C3 108.2(2) . . ?
C1 N2 C4 125.2(3) . . ?
C3 N2 C4 126.2(2) . . ?
C18 O1 Nd1 95.04(15) . . ?
C18 O2 Nd1 89.38(14) . . ?
C13 O3 C25 117.62(18) 3_675 . ?
C24 O5 Nd1 141.76(16) . 4_576 ?
C17 O6 Nd1 94.10(14) . . ?
Nd1 O7 Nd1 111.84(6) . 3_665 ?
C17 O7 Nd1 140.14(15) . 3_665 ?
C17 O7 Nd1 91.25(13) . . ?
C10 O9 Nd1 122.39(15) . 3_665 ?
Nd1 O1W H1WA 116.6 . . ?
Nd1 O1W H1WB 117.5 . . ?
H1WA O1W H1WB 107.7 . . ?
Nd1 O2W H2WA 106.9 . . ?
Nd1 O2W H2WB 135.2 . . ?
H2WA O2W H2WB 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.4809(18) . ?
Nd1 O2 2.6109(17) . ?
Nd1 O5 2.3469(18) 4_575 ?
Nd1 O6 2.5099(17) . ?
Nd1 O7 2.5427(16) . ?
Nd1 O7 2.5888(17) 3_665 ?
Nd1 O9 2.4041(17) 3_665 ?
Nd1 O1W 2.5321(19) . ?
Nd1 O2W 2.5648(19) . ?
C1 H1 0.9300 . ?
C1 N1 1.313(4) . ?
C1 N2 1.337(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(4) . ?
C2 N1 1.370(4) . ?
C3 H3 0.9300 . ?
C3 N2 1.377(4) . ?
C4 C5 1.373(4) . ?
C4 C9 1.359(5) . ?
C4 N2 1.444(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(5) . ?
C7 C7 1.513(6) 3_575 ?
C7 C8 1.380(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.511(3) . ?
C10 O8 1.246(3) . ?
C10 O9 1.261(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 C14 1.381(3) . ?
C13 O3 1.384(3) 3_675 ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(3) . ?
C16 C17 1.494(3) . ?
C17 O6 1.239(3) . ?
C17 O7 1.293(3) . ?
C18 C19 1.502(3) . ?
C18 O1 1.273(3) . ?
C18 O2 1.259(3) . ?
C19 C20 1.389(4) . ?
C19 C25 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(3) . ?
C23 C24 1.505(3) . ?
C23 C25 1.395(3) . ?
C24 O4 1.234(3) . ?
C24 O5 1.273(3) . ?
C25 O3 1.390(3) . ?
N1 H1A 0.8600 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
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
_geom_hbond_publ_flag
C1 H1 O2 0.93 2.59 3.511(4) 171.8 2_655 yes
C1 H1 O9 0.93 2.57 3.108(3) 117.6 4_576 yes
C2 H2 O3 0.93 2.54 3.073(3) 117.1 1_455 yes
C2 H2 O4 0.93 2.51 3.395(4) 159.5 1_455 yes
C3 H3 O2 0.93 2.61 3.530(3) 169.9 1_455 yes
C14 H14 O6 0.93 2.65 3.578(3) 175.2 2_654 yes
O1W H1WA O1 0.85 2.21 3.017(3) 159.1 3_665 yes
O1W H1WB O8 0.85 2.04 2.769(3) 143.0 3_665 yes
O2W H2WB O8 0.85 1.88 2.726(3) 171.3 3_675 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 N2 C1 0.2(3) . . . . ?
C2 C3 N2 C4 -173.7(3) . . . . ?
C3 C2 N1 C1 0.3(4) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C4 C9 C8 -1.2(7) . . . . ?
C5 C4 N2 C1 -123.3(4) . . . . ?
C5 C4 N2 C3 49.5(5) . . . . ?
C5 C6 C7 C7 -179.9(4) . . . 3_575 ?
C5 C6 C7 C8 -2.2(6) . . . . ?
C6 C7 C8 C9 2.1(7) . . . . ?
C7 C7 C8 C9 179.8(5) 3_575 . . . ?
C7 C8 C9 C4 -0.5(8) . . . . ?
C9 C4 C5 C6 1.1(6) . . . . ?
C9 C4 N2 C1 53.4(5) . . . . ?
C9 C4 N2 C3 -133.8(4) . . . . ?
C10 C11 C12 C13 172.9(2) . . . . ?
C10 C11 C16 C15 -173.6(2) . . . . ?
C10 C11 C16 C17 3.9(4) . . . . ?
C11 C10 O9 Nd1 103.2(2) . . . 3_665 ?
C11 C12 C13 C14 1.8(4) . . . . ?
C11 C12 C13 O3 -179.5(2) . . . 3_675 ?
C11 C16 C17 O6 -178.1(2) . . . . ?
C11 C16 C17 O7 -1.0(3) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
C12 C11 C16 C17 178.8(2) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C14 C15 C16 C17 -177.5(2) . . . . ?
C15 C16 C17 O6 -0.5(3) . . . . ?
C15 C16 C17 O7 176.5(2) . . . . ?
C16 C11 C12 C13 -2.2(4) . . . . ?
C16 C17 O6 Nd1 160.74(18) . . . . ?
C16 C17 O7 Nd1 -161.01(18) . . . . ?
C16 C17 O7 Nd1 71.6(3) . . . 3_665 ?
C18 C19 C20 C21 177.4(3) . . . . ?
C18 C19 C25 C23 -178.7(2) . . . . ?
C18 C19 C25 O3 0.7(4) . . . . ?
C19 C18 O1 Nd1 -157.38(19) . . . . ?
C19 C18 O2 Nd1 158.1(2) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C19 C25 O3 C13 59.7(3) . . . 3_675 ?
C20 C19 C25 C23 -1.5(4) . . . . ?
C20 C19 C25 O3 177.9(2) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C21 C22 C23 C24 -179.4(3) . . . . ?
C21 C22 C23 C25 0.8(4) . . . . ?
C22 C23 C24 O4 137.5(3) . . . . ?
C22 C23 C24 O5 -40.2(3) . . . . ?
C22 C23 C25 C19 1.1(4) . . . . ?
C22 C23 C25 O3 -178.3(2) . . . . ?
C23 C24 O5 Nd1 -60.6(4) . . . 4_576 ?
C23 C25 O3 C13 -120.9(2) . . . 3_675 ?
C24 C23 C25 C19 -178.7(2) . . . . ?
C24 C23 C25 O3 1.9(3) . . . . ?
C25 C19 C20 C21 0.0(4) . . . . ?
C25 C23 C24 O4 -42.7(4) . . . . ?
C25 C23 C24 O5 139.6(2) . . . . ?
N1 C1 N2 C3 0.0(4) . . . . ?
N1 C1 N2 C4 173.9(3) . . . . ?
N1 C2 C3 N2 -0.3(3) . . . . ?
N2 C1 N1 C2 -0.2(4) . . . . ?
N2 C4 C5 C6 177.8(3) . . . . ?
N2 C4 C9 C8 -177.8(4) . . . . ?
O1 C18 C19 C20 52.0(3) . . . . ?
O1 C18 C19 C25 -130.8(3) . . . . ?
O1 C18 O2 Nd1 -16.3(3) . . . . ?
O2 C18 C19 C20 -122.7(3) . . . . ?
O2 C18 C19 C25 54.5(4) . . . . ?
O2 C18 O1 Nd1 17.3(3) . . . . ?
O3 C13 C14 C15 -178.9(2) 3_675 . . . ?
O4 C24 O5 Nd1 121.8(3) . . . 4_576 ?
O6 C17 O7 Nd1 -111.3(2) . . . 3_665 ?
O6 C17 O7 Nd1 16.0(2) . . . . ?
O7 C17 O6 Nd1 -16.3(2) . . . . ?
O8 C10 C11 C12 -77.1(3) . . . . ?
O8 C10 C11 C16 97.9(3) . . . . ?
O8 C10 O9 Nd1 -78.1(3) . . . 3_665 ?
O9 C10 C11 C12 101.7(3) . . . . ?
O9 C10 C11 C16 -83.3(3) . . . . ?
