#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/89/4318954.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_4318954
loop_
_publ_author_name
'Macdonald, Iona'
'Harrison, William T. A.'
_publ_section_title
;
 C4N3OH7·Zn(H2O)HPO4, a Neutral Zincophosphate Cluster
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6184
_journal_page_last               6186
_journal_paper_doi               10.1021/ic025886h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 H20 N6 O12 P2 Zn2'
_chemical_formula_weight         584.98
_chemical_melting_point          'decomposes before melting'
_chemical_name_common            'creatinine zinc phosphate hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.3140(10)
_cell_angle_beta                 78.8290(10)
_cell_angle_gamma                89.2410(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2956(5)
_cell_length_b                   11.2077(6)
_cell_length_c                   19.8319(12)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.85
_cell_volume                     1997.69(19)
_computing_cell_refinement       'SAINT (Bruker, 1999a)'
_computing_data_collection       'SMART (Bruker, 1999a)'
_computing_data_reduction        'SAINT (Bruker, 1999a)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 1999)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17257
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5508
_reflns_number_total             11380
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic025886h-2_s1.cif
_cod_data_source_block           im30a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4318954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.14519(5) 0.04261(4) 0.16151(3) 0.02343(13) Uani 1 1 d . . .
Zn2 Zn 0.34262(5) -0.00798(4) 0.34533(3) 0.02384(13) Uani 1 1 d . . .
P1 P 0.26609(11) 0.22814(9) 0.24198(6) 0.0188(2) Uani 1 1 d . . .
P2 P 0.24639(11) -0.19603(9) 0.26106(7) 0.0218(3) Uani 1 1 d . . .
O1 O 0.1585(3) 0.1880(2) 0.20043(16) 0.0282(7) Uani 1 1 d . . .
O2 O 0.2607(3) 0.1455(3) 0.31097(16) 0.0362(8) Uani 1 1 d . . .
O3 O 0.4212(3) 0.2202(3) 0.19408(16) 0.0330(7) Uani 1 1 d . . .
H3 H 0.5094 0.2699 0.2035 0.040 Uiso 1 1 d R . .
O4 O 0.2398(3) 0.3572(2) 0.25227(16) 0.0297(7) Uani 1 1 d . . .
O5 O 0.2447(3) -0.0974(3) 0.19895(17) 0.0359(8) Uani 1 1 d . . .
O6 O 0.3784(3) -0.2759(3) 0.2442(2) 0.0458(10) Uani 1 1 d . . .
O7 O 0.2510(3) -0.1460(3) 0.32625(17) 0.0344(8) Uani 1 1 d . . .
O8 O 0.1098(3) -0.2805(3) 0.27317(19) 0.0429(10) Uani 1 1 d . . .
H8 H 0.0303 -0.2582 0.2547 0.052 Uiso 1 1 d R . .
O9 O -0.0689(3) 0.0150(2) 0.18203(16) 0.0309(8) Uani 1 1 d . . .
H9A H -0.1207 0.0558 0.2096 0.037 Uiso 1 1 d R . .
H9B H -0.0811 -0.0610 0.1952 0.037 Uiso 1 1 d R . .
O10 O 0.5523(3) -0.0153(3) 0.30739(17) 0.0370(8) Uani 1 1 d . . .
H10A H 0.6109 0.0540 0.2900 0.044 Uiso 1 1 d R . .
H10B H 0.5963 -0.0916 0.2943 0.044 Uiso 1 1 d R . .
O11 O 0.0933(4) 0.2103(3) 0.02141(19) 0.0508(10) Uani 1 1 d . . .
N1 N 0.2152(4) 0.0415(3) 0.05987(19) 0.0267(9) Uani 1 1 d . . .
N2 N 0.3561(4) -0.1328(3) 0.0603(2) 0.0376(10) Uani 1 1 d . . .
H2A H 0.4095 -0.1826 0.0382 0.045 Uiso 1 1 calc R . .
H2B H 0.3410 -0.1433 0.1050 0.045 Uiso 1 1 calc R . .
N3 N 0.3124(4) -0.0147(3) -0.0425(2) 0.0343(10) Uani 1 1 d . . .
C1 C 0.2976(4) -0.0404(4) 0.0254(2) 0.0259(10) Uani 1 1 d . . .
C2 C 0.3948(5) -0.0832(5) -0.0930(3) 0.0448(14) Uani 1 1 d . . .
H2C H 0.3886 -0.0444 -0.1393 0.067 Uiso 1 1 calc R . .
H2D H 0.3543 -0.1639 -0.0847 0.067 Uiso 1 1 calc R . .
H2E H 0.4956 -0.0865 -0.0882 0.067 Uiso 1 1 calc R . .
C3 C 0.2338(5) 0.0938(4) -0.0608(3) 0.0402(13) Uani 1 1 d . . .
H3A H 0.1576 0.0787 -0.0857 0.048 Uiso 1 1 calc R . .
H3B H 0.2993 0.1577 -0.0890 0.048 Uiso 1 1 calc R . .
C4 C 0.1698(5) 0.1247(4) 0.0097(3) 0.0306(11) Uani 1 1 d . . .
O12 O 0.4434(4) -0.1664(3) 0.48076(19) 0.0498(10) Uani 1 1 d . . .
N4 N 0.3003(4) -0.0078(3) 0.44771(19) 0.0245(8) Uani 1 1 d . . .
N5 N 0.1346(4) 0.1496(3) 0.4520(2) 0.0431(12) Uani 1 1 d . . .
H5A H 0.0734 0.1924 0.4757 0.052 Uiso 1 1 calc R . .
H5B H 0.1515 0.1650 0.4072 0.052 Uiso 1 1 calc R . .
N6 N 0.1855(4) 0.0289(3) 0.5525(2) 0.0324(10) Uani 1 1 d . . .
C5 C 0.2024(4) 0.0608(4) 0.4843(3) 0.0261(10) Uani 1 1 d . . .
C6 C 0.0924(6) 0.0832(5) 0.6054(3) 0.0542(16) Uani 1 1 d . . .
H6A H 0.1018 0.0410 0.6506 0.081 Uiso 1 1 calc R . .
H6B H -0.0077 0.0782 0.6000 0.081 Uiso 1 1 calc R . .
H6C H 0.1211 0.1666 0.6009 0.081 Uiso 1 1 calc R . .
C7 C 0.2809(5) -0.0727(4) 0.5670(3) 0.0379(12) Uani 1 1 d . . .
H7A H 0.2248 -0.1440 0.5927 0.045 Uiso 1 1 calc R . .
H7B H 0.3526 -0.0526 0.5931 0.045 Uiso 1 1 calc R . .
C8 C 0.3524(5) -0.0912(4) 0.4954(3) 0.0293(11) Uani 1 1 d . . .
Zn3 Zn -0.36391(5) 0.51016(4) 0.16024(3) 0.02202(12) Uani 1 1 d . . .
Zn4 Zn -0.16894(5) 0.46863(4) 0.34511(3) 0.02447(13) Uani 1 1 d . . .
P3 P -0.24677(11) 0.70264(9) 0.24028(6) 0.0212(3) Uani 1 1 d . . .
P4 P -0.23024(11) 0.28385(9) 0.24788(6) 0.0198(2) Uani 1 1 d . . .
O13 O -0.2530(3) 0.6341(3) 0.18138(17) 0.0346(8) Uani 1 1 d . . .
O14 O -0.1065(3) 0.7801(2) 0.22303(18) 0.0361(8) Uani 1 1 d . . .
O15 O -0.3739(3) 0.7928(2) 0.24639(18) 0.0359(8) Uani 1 1 d . . .
H15 H -0.4650 0.7675 0.2455 0.043 Uiso 1 1 d R . .
O16 O -0.2575(3) 0.6186(3) 0.30955(16) 0.0331(8) Uani 1 1 d . . .
O17 O -0.2299(3) 0.3276(2) 0.31566(16) 0.0338(8) Uani 1 1 d . . .
O18 O -0.3447(3) 0.3453(2) 0.20936(17) 0.0316(7) Uani 1 1 d . . .
O19 O -0.0804(3) 0.3252(2) 0.19448(16) 0.0309(7) Uani 1 1 d . . .
H19 H 0.0027 0.2824 0.2048 0.037 Uiso 1 1 d R . .
O20 O -0.2444(3) 0.1484(2) 0.25746(16) 0.0276(7) Uani 1 1 d . . .
O21 O -0.5751(3) 0.5326(2) 0.18715(16) 0.0293(7) Uani 1 1 d . . .
H21A H -0.5829 0.5992 0.2043 0.035 Uiso 1 1 d R . .
H21B H -0.6351 0.4807 0.2014 0.035 Uiso 1 1 d R . .
O22 O 0.0452(3) 0.4885(3) 0.31669(17) 0.0364(8) Uani 1 1 d . . .
H22A H 0.0664 0.5653 0.3083 0.044 Uiso 1 1 d R . .
H22B H 0.0999 0.4390 0.2991 0.044 Uiso 1 1 d R . .
O23 O -0.4495(4) 0.6760(3) 0.02379(19) 0.0454(10) Uani 1 1 d . . .
N7 N -0.3089(4) 0.5149(3) 0.05737(19) 0.0247(8) Uani 1 1 d . . .
N8 N -0.1411(4) 0.3579(3) 0.0511(2) 0.0454(12) Uani 1 1 d . . .
H8A H -0.0806 0.3156 0.0268 0.054 Uiso 1 1 calc R . .
H8B H -0.1550 0.3427 0.0959 0.054 Uiso 1 1 calc R . .
N9 N -0.1983(4) 0.4763(3) -0.04816(19) 0.0268(9) Uani 1 1 d . . .
C9 C -0.2118(4) 0.4457(4) 0.0200(2) 0.0250(10) Uani 1 1 d . . .
C10 C -0.1075(5) 0.4174(4) -0.1012(3) 0.0407(13) Uani 1 1 d . . .
H10C H -0.1178 0.4577 -0.1466 0.061 Uiso 1 1 calc R . .
H10D H -0.1382 0.3342 -0.0949 0.061 Uiso 1 1 calc R . .
H10E H -0.0067 0.4216 -0.0968 0.061 Uiso 1 1 calc R . .
C11 C -0.2933(5) 0.5783(4) -0.0625(2) 0.0307(11) Uani 1 1 d . . .
H11A H -0.3670 0.5580 -0.0875 0.037 Uiso 1 1 calc R . .
H11B H -0.2372 0.6490 -0.0891 0.037 Uiso 1 1 calc R . .
C12 C -0.3609(5) 0.5983(4) 0.0091(3) 0.0276(10) Uani 1 1 d . . .
O24 O -0.0969(4) 0.3054(3) 0.4840(2) 0.0624(12) Uani 1 1 d . . .
N10 N -0.2250(4) 0.4715(3) 0.4476(2) 0.0267(9) Uani 1 1 d . . .
N11 N -0.3692(4) 0.6438(3) 0.4484(2) 0.0404(11) Uani 1 1 d . . .
H11C H -0.4218 0.6931 0.4711 0.048 Uiso 1 1 calc R . .
H11D H -0.3558 0.6549 0.4036 0.048 Uiso 1 1 calc R . .
N12 N -0.3221(4) 0.5254(3) 0.5503(2) 0.0335(10) Uani 1 1 d . . .
C13 C -0.3094(5) 0.5516(4) 0.4820(3) 0.0266(10) Uani 1 1 d . . .
C14 C -0.4081(5) 0.5902(5) 0.6019(3) 0.0474(14) Uani 1 1 d . . .
H14A H -0.3983 0.5520 0.6478 0.071 Uiso 1 1 calc R . .
H14B H -0.5094 0.5887 0.5980 0.071 Uiso 1 1 calc R . .
H14C H -0.3732 0.6726 0.5936 0.071 Uiso 1 1 calc R . .
C15 C -0.2405(6) 0.4174(5) 0.5677(3) 0.0446(14) Uani 1 1 d . . .
H15A H -0.3044 0.3524 0.5959 0.053 Uiso 1 1 calc R . .
H15B H -0.1640 0.4332 0.5922 0.053 Uiso 1 1 calc R . .
C16 C -0.1776(5) 0.3883(4) 0.4972(3) 0.0372(12) 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'
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'
Zn Zn 0.2839 1.4301 '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'
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
O5 Zn1 O1 117.13(13) . . ?
O5 Zn1 O9 111.25(12) . . ?
O1 Zn1 O9 100.57(12) . . ?
O5 Zn1 N1 99.35(14) . . ?
O1 Zn1 N1 121.00(13) . . ?
O9 Zn1 N1 107.48(14) . . ?
O7 Zn2 O2 114.30(14) . . ?
O7 Zn2 O10 107.29(13) . . ?
O2 Zn2 O10 112.01(13) . . ?
O7 Zn2 N4 109.48(14) . . ?
O2 Zn2 N4 101.16(13) . . ?
O10 Zn2 N4 112.64(14) . . ?
O4 P1 O2 110.93(18) . . ?
O4 P1 O1 110.55(16) . . ?
O2 P1 O1 112.42(17) . . ?
O4 P1 O3 109.20(16) . . ?
O2 P1 O3 109.34(17) . . ?
O1 P1 O3 104.14(17) . . ?
O7 P2 O5 112.30(18) . . ?
O7 P2 O6 110.33(19) . . ?
O5 P2 O6 108.8(2) . . ?
O7 P2 O8 109.68(19) . . ?
O5 P2 O8 109.89(18) . . ?
O6 P2 O8 105.57(17) . . ?
P1 O1 Zn1 131.79(16) . . ?
P1 O2 Zn2 137.76(19) . . ?
P1 O3 H3 117.6 . . ?
P2 O5 Zn1 145.8(2) . . ?
P2 O7 Zn2 134.16(19) . . ?
P2 O8 H8 122.1 . . ?
Zn1 O9 H9A 118.0 . . ?
Zn1 O9 H9B 105.2 . . ?
H9A O9 H9B 113.1 . . ?
Zn2 O10 H10A 122.4 . . ?
Zn2 O10 H10B 120.8 . . ?
H10A O10 H10B 115.1 . . ?
C4 N1 C1 106.4(4) . . ?
C4 N1 Zn1 122.0(3) . . ?
C1 N1 Zn1 131.2(3) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 N3 C3 109.3(4) . . ?
C1 N3 C2 126.4(4) . . ?
C3 N3 C2 124.3(4) . . ?
N3 C1 N2 125.8(4) . . ?
N3 C1 N1 113.6(4) . . ?
N2 C1 N1 120.6(4) . . ?
N3 C2 H2C 109.5 . . ?
N3 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N3 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N3 C3 C4 101.9(4) . . ?
N3 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
N3 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
O11 C4 N1 124.6(4) . . ?
O11 C4 C3 126.7(4) . . ?
N1 C4 C3 108.8(4) . . ?
C5 N4 C8 107.1(4) . . ?
C5 N4 Zn2 128.2(3) . . ?
C8 N4 Zn2 124.2(3) . . ?
C5 N5 H5A 120.0 . . ?
C5 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C5 N6 C6 127.6(4) . . ?
C5 N6 C7 108.3(4) . . ?
C6 N6 C7 124.1(4) . . ?
N5 C5 N6 125.4(4) . . ?
N5 C5 N4 120.9(4) . . ?
N6 C5 N4 113.7(4) . . ?
N6 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 C8 102.1(4) . . ?
N6 C7 H7A 111.3 . . ?
C8 C7 H7A 111.3 . . ?
N6 C7 H7B 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
O12 C8 N4 124.7(4) . . ?
O12 C8 C7 126.5(4) . . ?
N4 C8 C7 108.8(4) . . ?
O13 Zn3 O21 112.17(12) . . ?
O13 Zn3 O18 117.12(13) . . ?
O21 Zn3 O18 100.85(11) . . ?
O13 Zn3 N7 106.68(14) . . ?
O21 Zn3 N7 109.94(13) . . ?
O18 Zn3 N7 109.98(14) . . ?
O17 Zn4 O16 115.26(14) . . ?
O17 Zn4 O22 109.18(13) . . ?
O16 Zn4 O22 108.15(12) . . ?
O17 Zn4 N10 115.47(14) . . ?
O16 Zn4 N10 99.51(13) . . ?
O22 Zn4 N10 108.69(14) . . ?
O13 P3 O16 111.99(18) . . ?
O13 P3 O14 109.62(19) . . ?
O16 P3 O14 110.93(17) . . ?
O13 P3 O15 109.67(18) . . ?
O16 P3 O15 108.87(18) . . ?
O14 P3 O15 105.55(17) . . ?
O20 P4 O17 112.12(17) . . ?
O20 P4 O18 111.43(17) . . ?
O17 P4 O18 112.70(18) . . ?
O20 P4 O19 108.25(16) . . ?
O17 P4 O19 109.47(17) . . ?
O18 P4 O19 102.32(16) . . ?
P3 O13 Zn3 140.1(2) . . ?
P3 O15 H15 119.2 . . ?
P3 O16 Zn4 137.26(19) . . ?
P4 O17 Zn4 137.65(19) . . ?
P4 O18 Zn3 133.61(17) . . ?
P4 O19 H19 114.8 . . ?
Zn3 O21 H21A 104.9 . . ?
Zn3 O21 H21B 126.1 . . ?
H21A O21 H21B 119.9 . . ?
Zn4 O22 H22A 108.1 . . ?
Zn4 O22 H22B 124.7 . . ?
H22A O22 H22B 122.2 . . ?
C9 N7 C12 106.2(4) . . ?
C9 N7 Zn3 129.9(3) . . ?
C12 N7 Zn3 123.8(3) . . ?
C9 N8 H8A 120.0 . . ?
C9 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C9 N9 C11 108.6(3) . . ?
C9 N9 C10 126.5(4) . . ?
C11 N9 C10 124.9(4) . . ?
N8 C9 N9 124.8(4) . . ?
N8 C9 N7 121.4(4) . . ?
N9 C9 N7 113.8(4) . . ?
N9 C10 H10C 109.5 . . ?
N9 C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
N9 C10 H10E 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
N9 C11 C12 101.9(4) . . ?
N9 C11 H11A 111.4 . . ?
C12 C11 H11A 111.4 . . ?
N9 C11 H11B 111.4 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
O23 C12 N7 124.4(4) . . ?
O23 C12 C11 126.1(4) . . ?
N7 C12 C11 109.5(4) . . ?
C13 N10 C16 107.0(4) . . ?
C13 N10 Zn4 129.7(3) . . ?
C16 N10 Zn4 123.3(3) . . ?
C13 N11 H11C 120.0 . . ?
C13 N11 H11D 120.0 . . ?
H11C N11 H11D 120.0 . . ?
C13 N12 C15 109.3(4) . . ?
C13 N12 C14 126.6(4) . . ?
C15 N12 C14 124.1(4) . . ?
N11 C13 N12 125.5(4) . . ?
N11 C13 N10 121.6(5) . . ?
N12 C13 N10 112.9(4) . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N12 C15 C16 101.8(4) . . ?
N12 C15 H15A 111.4 . . ?
C16 C15 H15A 111.4 . . ?
N12 C15 H15B 111.4 . . ?
C16 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
O24 C16 N10 124.0(5) . . ?
O24 C16 C15 127.0(5) . . ?
N10 C16 C15 108.9(4) . . ?
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
Zn1 O5 1.925(3) . ?
Zn1 O1 1.932(3) . ?
Zn1 O9 1.970(3) . ?
Zn1 N1 1.997(4) . ?
Zn2 O7 1.902(3) . ?
Zn2 O2 1.943(3) . ?
Zn2 O10 1.954(3) . ?
Zn2 N4 1.992(4) . ?
P1 O4 1.505(3) . ?
P1 O2 1.510(3) . ?
P1 O1 1.528(3) . ?
P1 O3 1.576(3) . ?
P2 O7 1.501(3) . ?
P2 O5 1.513(3) . ?
P2 O6 1.527(3) . ?
P2 O8 1.550(3) . ?
O3 H3 1.0594 . ?
O8 H8 0.9009 . ?
O9 H9A 0.8471 . ?
O9 H9B 0.8494 . ?
O10 H10A 0.9315 . ?
O10 H10B 0.9951 . ?
O11 C4 1.214(5) . ?
N1 C4 1.371(5) . ?
N1 C1 1.373(5) . ?
N2 C1 1.317(5) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C1 1.311(6) . ?
N3 C3 1.440(5) . ?
N3 C2 1.457(6) . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C3 C4 1.504(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O12 C8 1.216(5) . ?
N4 C5 1.363(5) . ?
N4 C8 1.368(5) . ?
N5 C5 1.313(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C5 1.318(5) . ?
N6 C6 1.439(6) . ?
N6 C7 1.459(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.494(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
Zn3 O13 1.889(3) . ?
Zn3 O21 1.957(3) . ?
Zn3 O18 1.961(3) . ?
Zn3 N7 1.997(4) . ?
Zn4 O17 1.903(3) . ?
Zn4 O16 1.946(3) . ?
Zn4 O22 1.966(3) . ?
Zn4 N10 2.004(4) . ?
P3 O13 1.513(3) . ?
P3 O16 1.516(3) . ?
P3 O14 1.526(3) . ?
P3 O15 1.545(3) . ?
P4 O20 1.502(3) . ?
P4 O17 1.507(3) . ?
P4 O18 1.520(3) . ?
P4 O19 1.599(3) . ?
O15 H15 0.9008 . ?
O19 H19 0.9415 . ?
O21 H21A 0.8677 . ?
O21 H21B 0.7880 . ?
O22 H22A 0.8664 . ?
O22 H22B 0.8231 . ?
O23 C12 1.223(5) . ?
N7 C9 1.371(5) . ?
N7 C12 1.375(5) . ?
N8 C9 1.310(5) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N9 C9 1.320(5) . ?
N9 C11 1.459(5) . ?
N9 C10 1.459(5) . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C11 C12 1.490(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O24 C16 1.218(5) . ?
N10 C13 1.366(5) . ?
N10 C16 1.370(5) . ?
N11 C13 1.310(5) . ?
N11 H11C 0.8600 . ?
N11 H11D 0.8600 . ?
N12 C13 1.321(6) . ?
N12 C15 1.448(5) . ?
N12 C14 1.459(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.496(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 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 O18 1.06 1.64 2.696(4) 173.7 1_655
O8 H8 O14 0.90 1.55 2.450(4) 179.9 1_545
O9 H9A O20 0.85 1.78 2.623(4) 171.5 .
O9 H9B O14 0.85 1.78 2.628(4) 179.8 1_545
O10 H10A O20 0.93 1.68 2.584(4) 163.1 1_655
O10 H10B O15 1.00 1.72 2.659(4) 155.7 1_645
N2 H2A O23 0.86 2.06 2.879(5) 157.8 1_645
N2 H2B O5 0.86 2.05 2.837(5) 152.0 .
N5 H5A O24 0.86 2.01 2.797(5) 151.2 .
N5 H5B O2 0.86 2.03 2.824(5) 153.8 .
O15 H15 O6 0.90 1.55 2.449(4) 179.8 1_465
O19 H19 O1 0.94 1.78 2.694(4) 163.0 .
O21 H21A O6 0.87 1.72 2.584(4) 172.2 1_465
O21 H21B O4 0.79 1.85 2.621(4) 167.6 1_455
O22 H22A O8 0.87 1.77 2.627(4) 168.2 1_565
O22 H22B O4 0.82 1.78 2.596(4) 168.7 .
N8 H8A O11 0.86 1.99 2.751(5) 147.6 .
N8 H8B O19 0.86 2.18 2.966(5) 152.7 .
N8 H8B O18 0.86 2.58 3.318(5) 144.5 .
N11 H11C O12 0.86 2.01 2.811(5) 154.5 1_465
N11 H11D O16 0.86 2.02 2.807(5) 152.6 .
