#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:09:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180468 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/37/7213720.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_7213720
loop_
_publ_author_name
'Golenya, Irina A.'
'Gumienna-Kontecka, Elzbieta'
'Haukka, Matti'
'Korsun, Oleksandr M.'
'Kalugin, Oleg N.'
'Fritsky, Igor O.'
_publ_section_title
;
 Copper(ii) complexes of 3- and 4-picolinehydroxamic acids: from
 mononuclear compounds to 1D- and 2D-coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1904
_journal_paper_doi               10.1039/c3ce42343c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '4(C16 H13 Cu N4 O2), 13(H2 O), 4(H O)'
_chemical_formula_sum            'C64 H82 Cu4 N16 O25'
_chemical_formula_weight         1729.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.669(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4187(6)
_cell_length_b                   12.5647(6)
_cell_length_c                   21.7018(5)
_cell_measurement_reflns_used    11802
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3595.7(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1d (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34020
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0548
_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)+(0.0350P)²+8.8279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4418
_reflns_number_total             7061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42343c.txt
_cod_data_source_block           ig300d
_cod_original_cell_volume        3595.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213720
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.07921(4) 0.73370(4) 0.11338(2) 0.01918(15) Uani 1 1 d .
Cu1B Cu 0.40858(4) 0.72107(4) 0.38342(2) 0.01953(16) Uani 1 1 d .
O1 O -0.0631(2) 0.6994(3) 0.09476(13) 0.0241(7) Uani 1 1 d .
O2 O 0.0857(2) 0.6215(2) 0.17536(14) 0.0230(7) Uani 1 1 d .
O3 O 0.4138(3) 0.4431(3) 0.49235(17) 0.0555(12) Uani 1 1 d .
H3O H 0.4239 0.4033 0.5255 0.083 Uiso 1 1 d R
H3P H 0.4698 0.4805 0.4968 0.083 Uiso 0.50 1 d PR
H3C H 0.3919 0.4141 0.4570 0.083 Uiso 0.50 1 d PR
O4 O 0.3071(3) 0.4297(3) 0.37129(17) 0.0391(9) Uani 1 1 d .
H4O H 0.3407 0.4332 0.4090 0.059 Uiso 0.50 1 d PR
H4P H 0.3308 0.4823 0.3535 0.059 Uiso 1 1 d R
H4A H 0.2491 0.4526 0.3754 0.059 Uiso 0.50 1 d PR
O5 O 0.1950(3) 0.4536(3) 0.12827(16) 0.0361(9) Uani 1 1 d .
H5O H 0.1690 0.5108 0.1427 0.054 Uiso 1 1 d R
O6 O 0.0816(3) 0.4382(3) 0.00880(17) 0.0462(10) Uani 1 1 d .
H6O H 0.1312 0.4506 0.0399 0.069 Uiso 1 1 d R
H6P H 0.1045 0.3908 -0.0135 0.069 Uiso 1 1 d R
O7 O 0.2272(2) 0.1216(3) 0.09953(16) 0.0372(9) Uani 1 1 d .
H7O H 0.2260 0.1474 0.0628 0.056 Uiso 1 1 d R
O8 O 0.1897(3) 0.2638(3) 0.19125(17) 0.0449(10) Uani 1 1 d .
H8O H 0.1917 0.3233 0.1720 0.067 Uiso 1 1 d R
H8P H 0.2015 0.2115 0.1683 0.067 Uiso 1 1 d R
O9 O 0.2774(3) 0.2308(4) 0.31646(19) 0.0666(14) Uani 1 1 d .
H9O H 0.2486 0.2409 0.2782 0.100 Uiso 1 1 d R
H9P H 0.2740 0.2925 0.3331 0.100 Uiso 1 1 d R
O10 O 0.2352(3) 0.2817(4) 0.47673(19) 0.0548(12) Uani 1 1 d .
H10D H 0.1808 0.2566 0.4566 0.082 Uiso 1 1 d R
H10E H 0.2563 0.3289 0.4549 0.082 Uiso 1 1 d R
O11 O -0.2784(11) 0.6041(14) 0.1041(9) 0.165(7) Uani 0.50 1 d P
H11D H -0.2894 0.5379 0.0984 0.248 Uiso 0.50 1 d PR
H11A H -0.2950 0.6360 0.0676 0.248 Uiso 0.50 1 d PR
N1 N 0.2292(3) 0.7543(3) 0.12465(16) 0.0199(8) Uani 1 1 d .
N2 N 0.0834(3) 0.8198(3) 0.03618(16) 0.0198(8) Uani 1 1 d .
N3 N 0.0543(3) 0.8752(3) 0.17828(16) 0.0194(8) Uani 1 1 d .
N4 N -0.0889(3) 0.6331(3) 0.14175(17) 0.0244(9) Uani 1 1 d .
H4N H -0.1515 0.6176 0.1452 0.029 Uiso 1 1 calc R
C1 C 0.3000(3) 0.7151(4) 0.1717(2) 0.0225(10) Uani 1 1 d .
H1 H 0.2790 0.6683 0.2012 0.027 Uiso 1 1 calc R
C2 C 0.4014(3) 0.7401(4) 0.1785(2) 0.0230(10) Uani 1 1 d .
H2 H 0.4496 0.7111 0.2118 0.028 Uiso 1 1 calc R
C3 C 0.4315(4) 0.8092(4) 0.1350(2) 0.0234(10) Uani 1 1 d .
H3 H 0.5008 0.8282 0.1385 0.028 Uiso 1 1 calc R
C4 C 0.3602(3) 0.8495(4) 0.0874(2) 0.0221(10) Uani 1 1 d .
H4 H 0.3797 0.8970 0.0576 0.027 Uiso 1 1 calc R
C5 C 0.2590(3) 0.8205(4) 0.0828(2) 0.0193(10) Uani 1 1 d .
C6 C 0.1767(3) 0.8571(4) 0.03232(19) 0.0190(10) Uani 1 1 d .
C7 C 0.1922(4) 0.9231(4) -0.0166(2) 0.0236(11) Uani 1 1 d .
H7 H 0.2577 0.9501 -0.0183 0.028 Uiso 1 1 calc R
C8 C 0.1095(4) 0.9485(4) -0.0627(2) 0.0248(11) Uani 1 1 d .
H8 H 0.1185 0.9919 -0.0971 0.030 Uiso 1 1 calc R
C9 C 0.0140(4) 0.9107(4) -0.0588(2) 0.0255(11) Uani 1 1 d .
H9 H -0.0433 0.9282 -0.0899 0.031 Uiso 1 1 calc R
C10 C 0.0045(4) 0.8468(4) -0.0084(2) 0.0225(10) Uani 1 1 d .
H10 H -0.0609 0.8208 -0.0052 0.027 Uiso 1 1 calc R
C11 C -0.0351(3) 0.8868(4) 0.1948(2) 0.0204(10) Uani 1 1 d .
H11 H -0.0894 0.8428 0.1752 0.024 Uiso 1 1 calc R
C12 C -0.0539(3) 0.9600(4) 0.23947(19) 0.0203(10) Uani 1 1 d .
H12 H -0.1198 0.9664 0.2491 0.024 Uiso 1 1 calc R
C13 C 0.0245(4) 1.0235(4) 0.2697(2) 0.0203(10) Uani 1 1 d .
C14 C 0.1185(3) 1.0128(4) 0.2516(2) 0.0232(11) Uani 1 1 d .
H14 H 0.1746 1.0551 0.2706 0.028 Uiso 1 1 calc R
C15 C 0.1286(4) 0.9401(4) 0.2058(2) 0.0233(11) Uani 1 1 d .
H15 H 0.1923 0.9355 0.1929 0.028 Uiso 1 1 calc R
C16 C -0.0088(4) 0.5974(4) 0.1795(2) 0.0215(10) Uani 1 1 d .
O1B O 0.5444(2) 0.6746(2) 0.40365(13) 0.0222(7) Uani 1 1 d .
O2B O 0.3935(2) 0.6094(2) 0.31882(13) 0.0200(7) Uani 1 1 d .
N1B N 0.2620(3) 0.7564(3) 0.37390(16) 0.0213(8) Uani 1 1 d .
N2B N 0.4158(3) 0.8100(3) 0.46088(16) 0.0227(9) Uani 1 1 d .
N3B N 0.4523(3) 0.8614(3) 0.32454(16) 0.0224(9) Uani 1 1 d .
N4B N 0.5663(3) 0.6071(3) 0.35629(17) 0.0228(9) Uani 1 1 d .
H4M H 0.6280 0.5854 0.3543 0.027 Uiso 1 1 calc R
C1B C 0.1879(3) 0.7226(4) 0.3287(2) 0.0235(10) Uani 1 1 d .
H1B H 0.2048 0.6767 0.2974 0.028 Uiso 1 1 calc R
C2B C 0.0873(4) 0.7512(4) 0.3251(2) 0.0267(11) Uani 1 1 d .
H2B H 0.0362 0.7251 0.2923 0.032 Uiso 1 1 calc R
C3B C 0.0633(4) 0.8188(4) 0.3706(2) 0.0303(12) Uani 1 1 d .
H3B H -0.0050 0.8397 0.3696 0.036 Uiso 1 1 calc R
C4B C 0.1402(4) 0.8557(4) 0.4178(2) 0.0289(12) Uani 1 1 d .
H4B H 0.1253 0.9034 0.4489 0.035 Uiso 1 1 calc R
C5B C 0.2388(3) 0.8219(4) 0.41886(19) 0.0204(10) Uani 1 1 d .
C6B C 0.3263(4) 0.8530(4) 0.4676(2) 0.0244(11) Uani 1 1 d .
C7B C 0.3200(4) 0.9203(4) 0.5178(2) 0.0330(13) Uani 1 1 d .
H7B H 0.2569 0.9507 0.5221 0.040 Uiso 1 1 calc R
C8B C 0.4068(5) 0.9424(4) 0.5613(2) 0.0379(14) Uani 1 1 d .
H8B H 0.4036 0.9877 0.5959 0.045 Uiso 1 1 calc R
C9B C 0.4970(4) 0.8983(4) 0.5539(2) 0.0361(13) Uani 1 1 d .
H9B H 0.5572 0.9123 0.5834 0.043 Uiso 1 1 calc R
C10B C 0.4994(4) 0.8319(4) 0.5022(2) 0.0295(12) Uani 1 1 d .
H10B H 0.5622 0.8021 0.4966 0.035 Uiso 1 1 calc R
C11B C 0.5438(3) 0.8676(4) 0.3087(2) 0.0224(10) Uani 1 1 d .
H11B H 0.5949 0.8197 0.3281 0.027 Uiso 1 1 calc R
C12B C 0.5685(3) 0.9394(4) 0.2659(2) 0.0222(10) Uani 1 1 d .
H12B H 0.6356 0.9423 0.2579 0.027 Uiso 1 1 calc R
C13B C 0.4941(3) 1.0075(4) 0.23463(19) 0.0208(10) Uani 1 1 d .
C14B C 0.3994(3) 1.0044(4) 0.2525(2) 0.0235(11) Uani 1 1 d .
H14B H 0.3475 1.0526 0.2345 0.028 Uiso 1 1 calc R
C15B C 0.3815(4) 0.9308(4) 0.2966(2) 0.0251(11) Uani 1 1 d .
H15B H 0.3162 0.9290 0.3076 0.030 Uiso 1 1 calc R
C16B C 0.4873(3) 0.5799(4) 0.3161(2) 0.0199(10) Uani 1 1 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'
Cu Cu 0.3201 1.2651 '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_3
O1 Cu1 O2 84.17(13) .
O1 Cu1 N1 172.46(14) .
O2 Cu1 N1 95.40(14) .
O1 Cu1 N2 97.23(14) .
O2 Cu1 N2 165.39(14) .
N1 Cu1 N2 81.30(15) .
O1 Cu1 N3 92.89(13) .
O2 Cu1 N3 97.39(13) .
N1 Cu1 N3 94.63(14) .
N2 Cu1 N3 97.06(14) .
O1B Cu1B O2B 84.98(12) .
O1B Cu1B N1B 170.82(14) .
O2B Cu1B N1B 96.66(14) .
O1B Cu1B N2B 94.76(14) .
O2B Cu1B N2B 167.73(14) .
N1B Cu1B N2B 81.71(16) .
O1B Cu1B N3B 91.81(14) .
O2B Cu1B N3B 98.81(13) .
N1B Cu1B N3B 96.85(14) .
N2B Cu1B N3B 93.46(14) .
N4 O1 Cu1 110.3(2) .
C16 O2 Cu1 107.0(3) .
H3O O3 H3P 102.6 .
H3O O3 H3C 118.4 .
H3P O3 H3C 118.4 .
H4O O4 H4P 102.5 .
H4O O4 H4A 102.1 .
H4P O4 H4A 102.1 .
H6O O6 H6P 105.1 .
H8O O8 H8P 111.0 .
H9O O9 H9P 102.9 .
H10D O10 H10E 108.9 .
H11D O11 H11A 107.9 .
C5 N1 C1 118.7(4) .
C5 N1 Cu1 114.6(3) .
C1 N1 Cu1 126.6(3) .
C10 N2 C6 119.0(4) .
C10 N2 Cu1 126.9(3) .
C6 N2 Cu1 114.1(3) .
C11 N3 C15 116.7(4) .
C11 N3 Cu1 119.1(3) .
C15 N3 Cu1 123.8(3) .
C16 N4 O1 112.0(4) .
C16 N4 H4N 124.0 .
O1 N4 H4N 124.0 .
N1 C1 C2 122.6(4) .
N1 C1 H1 118.7 .
C2 C1 H1 118.7 .
C1 C2 C3 118.3(4) .
C1 C2 H2 120.9 .
C3 C2 H2 120.9 .
C4 C3 C2 119.5(4) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
C3 C4 C5 119.5(4) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
N1 C5 C4 121.4(4) .
N1 C5 C6 114.7(4) .
C4 C5 C6 123.9(4) .
N2 C6 C7 121.6(4) .
N2 C6 C5 114.8(4) .
C7 C6 C5 123.6(4) .
C8 C7 C6 118.4(4) .
C8 C7 H7 120.8 .
C6 C7 H7 120.8 .
C9 C8 C7 120.2(4) .
C9 C8 H8 119.9 .
C7 C8 H8 119.9 .
C10 C9 C8 118.0(4) .
C10 C9 H9 121.0 .
C8 C9 H9 121.0 .
N2 C10 C9 122.9(4) .
N2 C10 H10 118.6 .
C9 C10 H10 118.6 .
N3 C11 C12 123.5(4) .
N3 C11 H11 118.3 .
C12 C11 H11 118.3 .
C13 C12 C11 119.4(4) .
C13 C12 H12 120.3 .
C11 C12 H12 120.3 .
C12 C13 C14 117.3(4) .
C12 C13 C16 120.8(4) 2
C14 C13 C16 121.9(4) 2
C15 C14 C13 118.8(4) .
C15 C14 H14 120.6 .
C13 C14 H14 120.6 .
N3 C15 C14 124.3(4) .
N3 C15 H15 117.9 .
C14 C15 H15 117.9 .
N4 C16 O2 124.5(4) .
N4 C16 C13 117.9(4) 2_545
O2 C16 C13 117.6(4) 2_545
N4B O1B Cu1B 109.9(2) .
C16B O2B Cu1B 105.0(3) .
C1B N1B C5B 119.0(4) .
C1B N1B Cu1B 126.5(3) .
C5B N1B Cu1B 114.5(3) .
C10B N2B C6B 120.1(4) .
C10B N2B Cu1B 125.7(3) .
C6B N2B Cu1B 114.1(3) .
C11B N3B C15B 116.8(4) .
C11B N3B Cu1B 121.6(3) .
C15B N3B Cu1B 120.7(3) .
C16B N4B O1B 113.5(4) .
C16B N4B H4M 123.3 .
O1B N4B H4M 123.3 .
N1B C1B C2B 123.1(4) .
N1B C1B H1B 118.4 .
C2B C1B H1B 118.4 .
C1B C2B C3B 118.1(5) .
C1B C2B H2B 121.0 .
C3B C2B H2B 121.0 .
C2B C3B C4B 119.4(5) .
C2B C3B H3B 120.3 .
C4B C3B H3B 120.3 .
C5B C4B C3B 119.0(5) .
C5B C4B H4B 120.5 .
C3B C4B H4B 120.5 .
N1B C5B C4B 121.3(4) .
N1B C5B C6B 114.7(4) .
C4B C5B C6B 124.0(4) .
N2B C6B C7B 120.7(5) .
N2B C6B C5B 114.9(4) .
C7B C6B C5B 124.4(5) .
C8B C7B C6B 119.3(5) .
C8B C7B H7B 120.3 .
C6B C7B H7B 120.3 .
C9B C8B C7B 119.4(5) .
C9B C8B H8B 120.3 .
C7B C8B H8B 120.3 .
C8B C9B C10B 119.1(5) .
C8B C9B H9B 120.5 .
C10B C9B H9B 120.5 .
N2B C10B C9B 121.4(5) .
N2B C10B H10B 119.3 .
C9B C10B H10B 119.3 .
N3B C11B C12B 123.9(4) .
N3B C11B H11B 118.0 .
C12B C11B H11B 118.0 .
C11B C12B C13B 119.4(4) .
C11B C12B H12B 120.3 .
C13B C12B H12B 120.3 .
C12B C13B C14B 117.0(4) .
C12B C13B C16B 122.3(4) 2_655
C14B C13B C16B 120.7(4) 2_655
C15B C14B C13B 119.6(4) .
C15B C14B H14B 120.2 .
C13B C14B H14B 120.2 .
N3B C15B C14B 123.1(4) .
N3B C15B H15B 118.5 .
C14B C15B H15B 118.5 .
N4B C16B O2B 124.4(4) .
N4B C16B C13B 115.7(4) 2_645
O2B C16B C13B 119.8(4) 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.926(3) .
Cu1 O2 1.939(3) .
Cu1 N1 1.999(4) .
Cu1 N2 2.004(4) .
Cu1 N3 2.330(4) .
Cu1B O1B 1.887(3) .
Cu1B O2B 1.967(3) .
Cu1B N1B 1.990(4) .
Cu1B N2B 2.006(4) .
Cu1B N3B 2.316(4) .
O1 N4 1.408(4) .
O2 C16 1.324(5) .
O3 H3O 0.8650 .
O3 H3P 0.8764 .
O3 H3C 0.8501 .
O4 H4O 0.8596 .
O4 H4P 0.8560 .
O4 H4A 0.8500 .
O5 H5O 0.8808 .
O6 H6O 0.8703 .
O6 H6P 0.8591 .
O7 H7O 0.8573 .
O8 H8O 0.8592 .
O8 H8P 0.8565 .
O9 H9O 0.8587 .
O9 H9P 0.8599 .
O10 H10D 0.8400 .
O10 H10E 0.8400 .
O11 H11D 0.8500 .
O11 H11A 0.8787 .
N1 C5 1.347(6) .
N1 C1 1.352(6) .
N2 C10 1.339(6) .
N2 C6 1.354(6) .
N3 C11 1.323(6) .
N3 C15 1.339(6) .
N4 C16 1.304(6) .
N4 H4N 0.8800 .
C1 C2 1.377(6) .
C1 H1 0.9500 .
C2 C3 1.395(6) .
C2 H2 0.9500 .
C3 C4 1.369(6) .
C3 H3 0.9500 .
C4 C5 1.391(6) .
C4 H4 0.9500 .
C5 C6 1.477(6) .
C6 C7 1.392(6) .
C7 C8 1.387(6) .
C7 H7 0.9500 .
C8 C9 1.384(7) .
C8 H8 0.9500 .
C9 C10 1.382(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.393(6) .
C11 H11 0.9500 .
C12 C13 1.385(6) .
C12 H12 0.9500 .
C13 C14 1.395(6) .
C13 C16 1.486(6) 2
C14 C15 1.375(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C13 1.486(6) 2_545
O1B N4B 1.405(5) .
O2B C16B 1.324(5) .
N1B C1B 1.330(6) .
N1B C5B 1.355(6) .
N2B C10B 1.329(6) .
N2B C6B 1.348(6) .
N3B C11B 1.338(6) .
N3B C15B 1.349(6) .
N4B C16B 1.289(6) .
N4B H4M 0.8800 .
C1B C2B 1.385(6) .
C1B H1B 0.9500 .
C2B C3B 1.385(7) .
C2B H2B 0.9500 .
C3B C4B 1.393(7) .
C3B H3B 0.9500 .
C4B C5B 1.386(7) .
C4B H4B 0.9500 .
C5B C6B 1.479(6) .
C6B C7B 1.394(6) .
C7B C8B 1.384(8) .
C7B H7B 0.9500 .
C8B C9B 1.367(8) .
C8B H8B 0.9500 .
C9B C10B 1.403(7) .
C9B H9B 0.9500 .
C10B H10B 0.9500 .
C11B C12B 1.377(6) .
C11B H11B 0.9500 .
C12B C13B 1.393(6) .
C12B H12B 0.9500 .
C13B C14B 1.396(6) .
C13B C16B 1.484(6) 2_655
C14B C15B 1.383(6) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B C13B 1.484(6) 2_645
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 H3O O1B 0.87 1.81 2.669(5) 175.1 3_666
O3 H3O N4B 0.87 2.55 3.307(5) 146.8 3_666
O3 H3P O3 0.88 1.81 2.687(9) 178.9 3_666
O4 H4O O3 0.86 1.90 2.755(5) 179.1 .
O4 H4P O2B 0.86 2.01 2.868(5) 175.2 .
O5 H5O O2 0.88 1.99 2.863(5) 168.4 .
O6 H6O O5 0.87 1.95 2.760(5) 154.1 .
O6 H6P O1 0.86 2.08 2.809(5) 141.9 3_565
O7 H7O O10 0.86 2.09 2.949(5) 174.7 4_565
O8 H8O O5 0.86 1.90 2.756(5) 179.1 .
O8 H8P O7 0.86 1.95 2.789(5) 165.0 .
O9 H9O O8 0.86 1.93 2.785(5) 177.5 .
O9 H9P O4 0.86 1.93 2.765(6) 163.7 .
O10 H10E O3 0.84 2.56 3.110(6) 124.2 .
O10 H10E O4 0.84 2.41 3.231(6) 165.0 .
O10 H10D O1 0.84 1.90 2.736(5) 175.3 2_545
O11 H11A O10 0.88 2.28 2.96(2) 134.1 2
N4 H4N O11 0.88 1.78 2.549(15) 145.1 .
N4 H4N O9 0.88 2.47 3.095(6) 128.7 2
N4B H4M O7 0.88 2.06 2.765(5) 135.8 2_655
