#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:48:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179425 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/22/4332255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332255
loop_
_publ_author_name
'Yue, Qi'
'Yang, Jin'
'Li, Guang-Hua'
'Li, Guo-Dong'
'Chen, Jie-Sheng'
_publ_section_title
;
 Homochiral Porous Lanthanide Phosphonates with 1D Triple-Strand Helical
 Chains:  Synthesis, Photoluminescence, and Adsorption Properties
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4431
_journal_page_last               4439
_journal_paper_doi               10.1021/ic060162h
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H37 N3 O17 P3 Tb'
_chemical_formula_sum            'C18 H37 N3 O17 P3 Tb'
_chemical_formula_weight         819.34
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4643(3)
_cell_length_b                   12.4643(3)
_cell_length_c                   18.7577(5)
_cell_measurement_reflns_used    7231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.96
_cell_volume                     2914.17(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20913
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.2872
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                6105
_reflns_number_total             7171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060162hsup1.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P4(1)
_cod_database_code               4332255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
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
Tb1 Tb 0.960886(18) 0.069228(18) 0.117610(15) 0.01539(5) Uani 1 1 d .
P1 P 1.02558(11) 0.20051(11) 0.28893(7) 0.0191(3) Uani 1 1 d .
P2 P 1.06803(11) 0.26493(10) -0.01045(7) 0.0193(3) Uani 1 1 d .
P3 P 0.81437(11) 0.06755(11) -0.05505(7) 0.0193(3) Uani 1 1 d .
O1 O 1.0307(3) 0.1503(3) 0.2158(2) 0.0289(9) Uani 1 1 d .
O2 O 1.0078(3) 0.1254(3) 0.34982(19) 0.0245(9) Uani 1 1 d .
O3 O 1.1281(3) 0.2693(3) 0.3005(2) 0.0292(9) Uani 1 1 d .
H3 H 1.1313 0.2885 0.3422 0.080 Uiso 1 1 calc .
O4 O 0.7759(3) 0.5970(3) 0.2723(2) 0.0376(11) Uani 1 1 d .
O5 O 0.9423(3) 0.5419(3) 0.2958(2) 0.0341(10) Uani 1 1 d .
O6 O 1.0368(3) 0.2066(3) 0.0559(2) 0.0281(9) Uani 1 1 d .
O7 O 1.0957(3) 0.1965(3) -0.0737(2) 0.0286(9) Uani 1 1 d .
O8 O 1.1624(3) 0.3418(3) 0.0016(2) 0.0295(9) Uani 1 1 d .
H8 H 1.1559 0.3710 0.0406 0.080 Uiso 1 1 calc .
O9 O 0.8132(3) 0.6452(3) -0.0828(2) 0.0417(11) Uani 1 1 d .
O10 O 0.9775(3) 0.5863(3) -0.0545(2) 0.0376(11) Uani 1 1 d .
O11 O 0.8558(3) 0.0555(3) 0.0193(2) 0.0329(10) Uani 1 1 d .
O12 O 0.8980(3) 0.0838(3) -0.1120(2) 0.0290(10) Uani 1 1 d .
O13 O 0.7320(3) 0.1587(3) -0.0615(2) 0.0318(9) Uani 1 1 d .
H13 H 0.6854 0.1511 -0.0310 0.080 Uiso 1 1 calc .
O14 O 0.4626(3) -0.2137(3) -0.1512(2) 0.0405(11) Uani 1 1 d .
O15 O 0.5065(3) -0.0440(3) -0.1278(3) 0.0390(10) Uani 1 1 d .
O1W O 0.5579(4) 0.5467(6) 0.2191(3) 0.0732(17) Uani 1 1 d D
O2W O 0.4420(5) 0.5335(6) 0.0852(3) 0.083(2) Uani 1 1 d D
N1 N 0.8775(3) 0.3486(3) 0.3477(2) 0.0198(9) Uani 1 1 d .
H1 H 0.9352 0.3806 0.3686 0.080 Uiso 1 1 calc .
N2 N 0.9078(3) 0.4166(3) 0.0210(2) 0.0199(9) Uani 1 1 d .
H2 H 0.9631 0.4541 0.0406 0.080 Uiso 1 1 calc .
N3 N 0.6622(3) -0.0967(3) -0.0343(2) 0.0201(9) Uani 1 1 d .
H3A H 0.6170 -0.0416 -0.0237 0.080 Uiso 1 1 calc .
C1 C 0.7951(4) 0.4339(4) 0.3330(3) 0.0204(11) Uani 1 1 d .
H1A H 0.7405 0.4041 0.3011 0.080 Uiso 1 1 calc .
C2 C 0.7444(5) 0.4545(5) 0.4051(3) 0.0368(16) Uani 1 1 d .
H2A H 0.7781 0.5156 0.4280 0.080 Uiso 1 1 calc .
H2B H 0.6684 0.4693 0.3998 0.080 Uiso 1 1 calc .
C3 C 0.7609(6) 0.3553(5) 0.4485(4) 0.0447(17) Uani 1 1 d .
H3B H 0.6923 0.3243 0.4617 0.080 Uiso 1 1 calc .
H3C H 0.8003 0.3721 0.4917 0.080 Uiso 1 1 calc .
C4 C 0.8243(5) 0.2770(4) 0.4029(3) 0.0256(12) Uani 1 1 d .
H4A H 0.7772 0.2251 0.3804 0.080 Uiso 1 1 calc .
H4B H 0.8774 0.2392 0.4312 0.080 Uiso 1 1 calc .
C5 C 0.9149(4) 0.2950(4) 0.2816(3) 0.0212(11) Uani 1 1 d .
H5A H 0.9358 0.3503 0.2480 0.080 Uiso 1 1 calc .
H5B H 0.8543 0.2572 0.2610 0.080 Uiso 1 1 calc .
C6 C 0.8447(5) 0.5317(4) 0.2974(3) 0.0248(12) Uani 1 1 d .
C7 C 0.8263(4) 0.4962(4) -0.0059(3) 0.0223(11) Uani 1 1 d .
H7 H 0.7723 0.4584 -0.0345 0.080 Uiso 1 1 calc .
C8 C 0.7741(5) 0.5364(5) 0.0638(3) 0.0304(14) Uani 1 1 d .
H8A H 0.8159 0.5941 0.0846 0.080 Uiso 1 1 calc .
H8B H 0.7018 0.5620 0.0551 0.080 Uiso 1 1 calc .
C9 C 0.7730(6) 0.4400(5) 0.1119(4) 0.0531(19) Uani 1 1 d .
H9A H 0.7013 0.4101 0.1146 0.080 Uiso 1 1 calc .
H9B H 0.7955 0.4600 0.1596 0.080 Uiso 1 1 calc .
C10 C 0.8508(5) 0.3578(5) 0.0802(3) 0.0294(14) Uani 1 1 d .
H10A H 0.9015 0.3334 0.1160 0.080 Uiso 1 1 calc .
H10B H 0.8122 0.2962 0.0617 0.080 Uiso 1 1 calc .
C11 C 0.9527(4) 0.3457(4) -0.0361(3) 0.0242(12) Uani 1 1 d .
H11A H 0.9731 0.3904 -0.0763 0.080 Uiso 1 1 calc .
H11B H 0.8963 0.2979 -0.0523 0.080 Uiso 1 1 calc .
C12 C 0.8778(5) 0.5852(4) -0.0514(3) 0.0283(13) Uani 1 1 d .
C13 C 0.5976(4) -0.1857(4) -0.0684(3) 0.0229(12) Uani 1 1 d .
H13A H 0.6464 -0.2339 -0.0940 0.080 Uiso 1 1 calc .
C14 C 0.5480(5) -0.2466(5) -0.0044(4) 0.0443(18) Uani 1 1 d .
H14A H 0.4715 -0.2332 -0.0016 0.080 Uiso 1 1 calc .
H14B H 0.5596 -0.3232 -0.0092 0.080 Uiso 1 1 calc .
C15 C 0.6037(5) -0.2047(5) 0.0612(3) 0.0341(14) Uani 1 1 d .
H15A H 0.6250 -0.2634 0.0921 0.080 Uiso 1 1 calc .
H15B H 0.5569 -0.1570 0.0876 0.080 Uiso 1 1 calc .
C16 C 0.7023(4) -0.1442(5) 0.0340(3) 0.0270(13) Uani 1 1 d .
H16A H 0.7243 -0.0888 0.0673 0.080 Uiso 1 1 calc .
H16B H 0.7619 -0.1925 0.0257 0.080 Uiso 1 1 calc .
C17 C 0.7486(4) -0.0554(5) -0.0818(3) 0.0239(12) Uani 1 1 d .
H17A H 0.7181 -0.0443 -0.1288 0.080 Uiso 1 1 calc .
H17B H 0.8029 -0.1107 -0.0862 0.080 Uiso 1 1 calc .
C18 C 0.5160(4) -0.1415(4) -0.1203(3) 0.0258(12) Uani 1 1 d .
H1WA H 0.621(3) 0.558(7) 0.240(3) 0.080 Uiso 1 1 d D
H1WB H 0.572(5) 0.548(7) 0.1726(12) 0.080 Uiso 1 1 d D
H2WA H 0.486(6) 0.565(6) 0.118(4) 0.080 Uiso 1 1 d D
H2WB H 0.4745 0.5035 0.0495 0.080 Uiso 1 1 d D
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O12 Tb1 O11 85.61(14) 3_645 .
O12 Tb1 O6 155.34(14) 3_645 .
O11 Tb1 O6 83.29(13) . .
O12 Tb1 O7 80.83(13) 3_645 3_645
O11 Tb1 O7 84.65(15) . 3_645
O6 Tb1 O7 119.77(13) . 3_645
O12 Tb1 O1 112.35(14) 3_645 .
O11 Tb1 O1 155.92(13) . .
O6 Tb1 O1 85.33(15) . .
O7 Tb1 O1 82.70(13) 3_645 .
O12 Tb1 O2 81.26(12) 3_645 4_664
O11 Tb1 O2 111.53(14) . 4_664
O6 Tb1 O2 82.46(13) . 4_664
O7 Tb1 O2 154.75(13) 3_645 4_664
O1 Tb1 O2 87.82(13) . 4_664
O2 P1 O1 116.2(2) . .
O2 P1 O3 111.2(2) . .
O1 P1 O3 108.7(2) . .
O2 P1 C5 110.6(2) . .
O1 P1 C5 103.4(2) . .
O3 P1 C5 106.1(2) . .
O6 P2 O7 116.2(2) . .
O6 P2 O8 112.4(2) . .
O7 P2 O8 107.2(2) . .
O6 P2 C11 106.5(2) . .
O7 P2 C11 106.7(2) . .
O8 P2 C11 107.4(2) . .
O11 P3 O12 115.8(2) . .
O11 P3 O13 112.2(2) . .
O12 P3 O13 107.9(2) . .
O11 P3 C17 109.3(2) . .
O12 P3 C17 103.4(2) . .
O13 P3 C17 107.5(2) . .
P1 O1 Tb1 154.8(2) . .
P1 O2 Tb1 137.3(2) . 3_645
P1 O3 H3 109.5 . .
P2 O6 Tb1 154.1(3) . .
P2 O7 Tb1 147.1(2) . 4_664
P2 O8 H8 109.5 . .
P3 O11 Tb1 161.9(3) . .
P3 O12 Tb1 138.4(2) . 4_664
P3 O13 H13 109.5 . .
H1WA O1W H1WB 104(3) . .
H2WA O2W H2WB 115(6) . .
C5 N1 C1 112.3(4) . .
C5 N1 C4 116.2(4) . .
C1 N1 C4 104.0(4) . .
C5 N1 H1 108.0 . .
C1 N1 H1 108.0 . .
C4 N1 H1 108.0 . .
C11 N2 C7 113.6(4) . .
C11 N2 C10 114.6(4) . .
C7 N2 C10 104.5(4) . .
C11 N2 H2 108.0 . .
C7 N2 H2 108.0 . .
C10 N2 H2 108.0 . .
C17 N3 C16 114.1(4) . .
C17 N3 C13 112.6(4) . .
C16 N3 C13 104.5(4) . .
C17 N3 H3A 108.5 . .
C16 N3 H3A 108.5 . .
C13 N3 H3A 108.5 . .
N1 C1 C2 103.9(4) . .
N1 C1 C6 111.7(4) . .
C2 C1 C6 115.2(5) . .
N1 C1 H1A 108.6 . .
C2 C1 H1A 108.6 . .
C6 C1 H1A 108.6 . .
C3 C2 C1 106.8(5) . .
C3 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
C3 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
C2 C3 C4 107.2(5) . .
C2 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
C2 C3 H3C 110.3 . .
C4 C3 H3C 110.3 . .
H3B C3 H3C 108.5 . .
C3 C4 N1 103.5(4) . .
C3 C4 H4A 111.1 . .
N1 C4 H4A 111.1 . .
C3 C4 H4B 111.1 . .
N1 C4 H4B 111.1 . .
H4A C4 H4B 109.0 . .
N1 C5 P1 117.8(4) . .
N1 C5 H5A 107.9 . .
P1 C5 H5A 107.9 . .
N1 C5 H5B 107.9 . .
P1 C5 H5B 107.9 . .
H5A C5 H5B 107.2 . .
O5 C6 O4 126.4(5) . .
O5 C6 C1 119.9(5) . .
O4 C6 C1 113.7(5) . .
N2 C7 C12 112.2(4) . .
N2 C7 C8 102.3(4) . .
C12 C7 C8 114.3(4) . .
N2 C7 H7 109.3 . .
C12 C7 H7 109.3 . .
C8 C7 H7 109.3 . .
C9 C8 C7 104.7(5) . .
C9 C8 H8A 110.8 . .
C7 C8 H8A 110.8 . .
C9 C8 H8B 110.8 . .
C7 C8 H8B 110.8 . .
H8A C8 H8B 108.9 . .
C8 C9 C10 107.2(5) . .
C8 C9 H9A 110.3 . .
C10 C9 H9A 110.3 . .
C8 C9 H9B 110.3 . .
C10 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
N2 C10 C9 105.0(5) . .
N2 C10 H10A 110.8 . .
C9 C10 H10A 110.8 . .
N2 C10 H10B 110.8 . .
C9 C10 H10B 110.8 . .
H10A C10 H10B 108.8 . .
N2 C11 P2 115.6(4) . .
N2 C11 H11A 108.4 . .
P2 C11 H11A 108.4 . .
N2 C11 H11B 108.4 . .
P2 C11 H11B 108.4 . .
H11A C11 H11B 107.4 . .
O10 C12 O9 128.0(5) . .
O10 C12 C7 116.8(5) . .
O9 C12 C7 115.1(5) . .
C18 C13 N3 111.3(4) . .
C18 C13 C14 114.2(5) . .
N3 C13 C14 104.1(4) . .
C18 C13 H13A 109.0 . .
N3 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
C15 C14 C13 106.3(5) . .
C15 C14 H14A 110.5 . .
C13 C14 H14A 110.5 . .
C15 C14 H14B 110.5 . .
C13 C14 H14B 110.5 . .
H14A C14 H14B 108.7 . .
C14 C15 C16 105.6(5) . .
C14 C15 H15A 110.6 . .
C16 C15 H15A 110.6 . .
C14 C15 H15B 110.6 . .
C16 C15 H15B 110.6 . .
H15A C15 H15B 108.8 . .
N3 C16 C15 102.3(4) . .
N3 C16 H16A 111.3 . .
C15 C16 H16A 111.3 . .
N3 C16 H16B 111.3 . .
C15 C16 H16B 111.3 . .
H16A C16 H16B 109.2 . .
N3 C17 P3 117.0(4) . .
N3 C17 H17A 108.0 . .
P3 C17 H17A 108.0 . .
N3 C17 H17B 108.0 . .
P3 C17 H17B 108.0 . .
H17A C17 H17B 107.3 . .
O15 C18 O14 127.0(5) . .
O15 C18 C13 119.9(5) . .
O14 C18 C13 113.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O12 2.239(4) 3_645
Tb1 O11 2.268(4) .
Tb1 O6 2.274(4) .
Tb1 O7 2.274(4) 3_645
Tb1 O1 2.274(4) .
Tb1 O2 2.289(4) 4_664
P1 O2 1.493(4) .
P1 O1 1.508(4) .
P1 O3 1.555(4) .
P1 C5 1.819(5) .
P2 O6 1.492(4) .
P2 O7 1.501(4) .
P2 O8 1.534(4) .
P2 C11 1.820(5) .
P3 O11 1.495(4) .
P3 O12 1.505(4) .
P3 O13 1.536(4) .
P3 C17 1.809(5) .
O2 Tb1 2.289(4) 3_645
O3 H3 0.8200 .
O4 C6 1.272(6) .
O5 C6 1.223(6) .
O7 Tb1 2.274(4) 4_664
O8 H8 0.8200 .
O9 C12 1.247(7) .
O10 C12 1.243(7) .
O12 Tb1 2.239(4) 4_664
O13 H13 0.8200 .
O14 C18 1.260(6) .
O15 C18 1.229(6) .
O1W H1WA 0.89(5) .
O1W H1WB 0.89(5) .
O2W H2WA 0.91(8) .
O2W H2WB 0.866(6) .
N1 C5 1.484(6) .
N1 C1 1.504(6) .
N1 C4 1.520(7) .
N1 H1 0.9100 .
N2 C11 1.498(7) .
N2 C7 1.507(7) .
N2 C10 1.508(6) .
N2 H2 0.9100 .
N3 C17 1.490(6) .
N3 C16 1.498(7) .
N3 C13 1.513(6) .
N3 H3A 0.9100 .
C1 C2 1.515(7) .
C1 C6 1.520(7) .
C1 H1A 0.9800 .
C2 C3 1.495(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.519(8) .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C12 1.539(7) .
C7 C8 1.544(8) .
C7 H7 0.9800 .
C8 C9 1.503(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.532(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 C18 1.511(7) .
C13 C14 1.550(8) .
C13 H13A 0.9800 .
C14 C15 1.506(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.529(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
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
O3 H3 O9 0.82 1.77 2.543(6) 156.0 2_765
O8 H8 O14 0.82 1.74 2.449(5) 144.2 3_655
O13 H13 O4 0.82 1.74 2.442(5) 141.9 4_564
O13 H13 O5 0.82 2.57 3.353(6) 159.0 4_564
O1W H1WA O4 0.89(5) 2.08(3) 2.963(7) 171(7) .
O2W H2WA O1W 0.91(2) 2.11(6) 2.903(9) 145(8) .
O2W H2WB O1W 0.866(6) 1.916(6) 2.782(9) 178.0(5) 4_564
N1 H1 O10 0.91 1.85 2.700(6) 153.6 2_765
N2 H2 O15 0.91 1.95 2.782(6) 152.0 3_655
N3 H3A O5 0.91 2.03 2.865(6) 152.6 4_564
