#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:43:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180274 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/60/7116017.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_7116017
loop_
_publ_author_name
'Nicolas Veiga'
'Julia Torres'
'Carla Bazzicalupi'
'Antonio Bianchi'
'Carlos Kremer'
_publ_section_title
;
 The copper(II)-phytate-terpyridine ternary system: the first crystal
 structures showing the interaction of phytate with bivalent metal and
 ammonium cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              14971
_journal_paper_doi               10.1039/C4cc07226J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C51 H99 N9 O48 P6'
_chemical_formula_weight         1792.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.695(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2007(3)
_cell_length_b                   26.3327(7)
_cell_length_c                   29.1253(8)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.3220
_cell_measurement_theta_min      4.3701
_cell_volume                     7753.0(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_sigmaI/netI    0.1626
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31831
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         4.44
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0741
_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)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                6243
_reflns_number_total             11126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07226j2.cif
_cod_data_source_block           (H2terpy)3(H6L).24H2O
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7116017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 N -0.1148(5) 0.2040(3) 1.1963(2) 0.0264(15) Uani 1 1 d .
H1 H -0.1177 0.1843 1.2196 0.032 Uiso 1 1 calc R
C1 C -0.0890(7) 0.2531(3) 1.2046(3) 0.0299(19) Uani 1 1 d .
H1A H -0.0728 0.2650 1.2349 0.036 Uiso 1 1 calc R
C2 C -0.0865(8) 0.2860(3) 1.1680(3) 0.039(2) Uani 1 1 d .
H2 H -0.0691 0.3204 1.1732 0.047 Uiso 1 1 calc R
C3 C -0.1104(7) 0.2672(3) 1.1232(3) 0.034(2) Uani 1 1 d .
H3 H -0.1095 0.2891 1.0982 0.041 Uiso 1 1 calc R
C4 C -0.1352(7) 0.2166(3) 1.1156(3) 0.032(2) Uani 1 1 d .
H4 H -0.1512 0.2042 1.0855 0.039 Uiso 1 1 calc R
C5 C -0.1365(7) 0.1835(3) 1.1535(3) 0.0263(19) Uani 1 1 d .
N2 N -0.1605(5) 0.1048(2) 1.1902(2) 0.0235(15) Uani 1 1 d .
C6 C -0.1610(6) 0.1282(3) 1.1502(3) 0.0220(17) Uani 1 1 d .
C7 C -0.1811(7) 0.1034(3) 1.1076(3) 0.030(2) Uani 1 1 d .
H7 H -0.1806 0.1210 1.0800 0.035 Uiso 1 1 calc R
C8 C -0.2021(7) 0.0515(3) 1.1079(3) 0.0286(19) Uani 1 1 d .
H8 H -0.2164 0.0336 1.0802 0.034 Uiso 1 1 calc R
C9 C -0.2017(7) 0.0265(3) 1.1492(3) 0.0271(19) Uani 1 1 d .
H9 H -0.2141 -0.0084 1.1500 0.032 Uiso 1 1 calc R
C10 C -0.1824(7) 0.0547(3) 1.1901(2) 0.0243(18) Uani 1 1 d .
N3 N -0.1767(6) 0.0626(2) 1.2735(2) 0.0247(15) Uani 1 1 d .
H3A H -0.1694 0.0948 1.2692 0.030 Uiso 1 1 calc R
C11 C -0.1845(7) 0.0306(3) 1.2365(3) 0.0249(18) Uani 1 1 d .
C12 C -0.1958(8) -0.0208(3) 1.2437(3) 0.037(2) Uani 1 1 d .
H12 H -0.2012 -0.0432 1.2189 0.044 Uiso 1 1 calc R
C13 C -0.1991(9) -0.0385(3) 1.2877(3) 0.043(2) Uani 1 1 d .
H13 H -0.2057 -0.0733 1.2927 0.051 Uiso 1 1 calc R
C14 C -0.1931(8) -0.0061(3) 1.3245(3) 0.038(2) Uani 1 1 d .
H14 H -0.1975 -0.0182 1.3542 0.045 Uiso 1 1 calc R
C15 C -0.1803(8) 0.0450(3) 1.3162(3) 0.035(2) Uani 1 1 d .
H15 H -0.1740 0.0677 1.3409 0.042 Uiso 1 1 calc R
N4 N 0.2090(5) 0.2289(2) 1.1421(2) 0.0207(14) Uani 1 1 d .
H4A H 0.2142 0.2169 1.1697 0.025 Uiso 1 1 calc R
C16 C 0.2252(7) 0.2790(3) 1.1367(3) 0.0237(18) Uani 1 1 d .
H16 H 0.2406 0.3002 1.1624 0.028 Uiso 1 1 calc R
C17 C 0.2189(7) 0.2988(3) 1.0928(3) 0.0293(19) Uani 1 1 d .
H17 H 0.2305 0.3334 1.0885 0.035 Uiso 1 1 calc R
C18 C 0.1953(7) 0.2671(3) 1.0553(3) 0.0263(19) Uani 1 1 d .
H18 H 0.1919 0.2800 1.0255 0.032 Uiso 1 1 calc R
C19 C 0.1765(7) 0.2161(3) 1.0621(3) 0.0266(19) Uani 1 1 d .
H19 H 0.1579 0.1947 1.0366 0.032 Uiso 1 1 calc R
C20 C 0.1850(6) 0.1964(3) 1.1061(2) 0.0196(17) Uani 1 1 d .
N5 N 0.1727(5) 0.1321(2) 1.1626(2) 0.0215(14) Uani 1 1 d .
C21 C 0.1689(6) 0.1423(3) 1.1174(2) 0.0202(17) Uani 1 1 d .
C22 C 0.1479(6) 0.1048(3) 1.0831(3) 0.0222(17) Uani 1 1 d .
H22 H 0.1419 0.1132 1.0519 0.027 Uiso 1 1 calc R
C23 C 0.1363(7) 0.0549(3) 1.0969(3) 0.0262(18) Uani 1 1 d .
H23 H 0.1243 0.0291 1.0749 0.031 Uiso 1 1 calc R
C24 C 0.1429(7) 0.0435(3) 1.1440(3) 0.0229(17) Uani 1 1 d .
H24 H 0.1366 0.0103 1.1542 0.027 Uiso 1 1 calc R
C25 C 0.1591(6) 0.0840(3) 1.1752(2) 0.0192(17) Uani 1 1 d .
N6 N 0.1708(5) 0.1175(2) 1.25338(19) 0.0207(14) Uani 1 1 d .
H6 H 0.1782 0.1467 1.2408 0.025 Uiso 1 1 calc R
C26 C 0.1629(7) 0.0753(3) 1.2260(2) 0.0237(18) Uani 1 1 d .
C27 C 0.1569(7) 0.0281(3) 1.2469(3) 0.0276(18) Uani 1 1 d .
H27 H 0.1535 -0.0014 1.2292 0.033 Uiso 1 1 calc R
C28 C 0.1560(7) 0.0254(3) 1.2939(3) 0.0296(19) Uani 1 1 d .
H28 H 0.1530 -0.0061 1.3081 0.036 Uiso 1 1 calc R
C29 C 0.1595(8) 0.0693(3) 1.3205(3) 0.0297(19) Uani 1 1 d .
H29 H 0.1567 0.0677 1.3523 0.036 Uiso 1 1 calc R
C30 C 0.1673(7) 0.1151(3) 1.2984(2) 0.0256(18) Uani 1 1 d .
H30 H 0.1702 0.1449 1.3156 0.031 Uiso 1 1 calc R
N7 N 0.5284(5) 0.2393(2) 1.0924(2) 0.0213(14) Uani 1 1 d .
H7A H 0.5157 0.2088 1.0823 0.026 Uiso 1 1 calc R
C31 C 0.5315(7) 0.2766(3) 1.0617(3) 0.0271(18) Uani 1 1 d .
H31 H 0.5202 0.2691 1.0302 0.033 Uiso 1 1 calc R
C32 C 0.5510(7) 0.3260(3) 1.0758(3) 0.0285(19) Uani 1 1 d .
H32 H 0.5521 0.3520 1.0543 0.034 Uiso 1 1 calc R
C33 C 0.5688(7) 0.3360(3) 1.1223(3) 0.031(2) Uani 1 1 d .
H33 H 0.5842 0.3691 1.1328 0.037 Uiso 1 1 calc R
C34 C 0.5640(7) 0.2969(3) 1.1537(3) 0.032(2) Uani 1 1 d .
H34 H 0.5741 0.3038 1.1853 0.038 Uiso 1 1 calc R
C35 C 0.5442(7) 0.2469(3) 1.1381(2) 0.0206(17) Uani 1 1 d .
N8 N 0.5127(5) 0.1590(2) 1.1461(2) 0.0196(14) Uani 1 1 d .
C36 C 0.5398(6) 0.2031(3) 1.1687(3) 0.0212(17) Uani 1 1 d .
C37 C 0.5579(7) 0.2058(3) 1.2167(2) 0.0228(17) Uani 1 1 d .
H37 H 0.5763 0.2367 1.2318 0.027 Uiso 1 1 calc R
C38 C 0.5480(7) 0.1613(3) 1.2417(3) 0.029(2) Uani 1 1 d .
H38 H 0.5600 0.1622 1.2740 0.034 Uiso 1 1 calc R
C39 C 0.5206(6) 0.1162(3) 1.2193(2) 0.0218(17) Uani 1 1 d .
H39 H 0.5135 0.0863 1.2357 0.026 Uiso 1 1 calc R
C40 C 0.5035(6) 0.1162(3) 1.1704(3) 0.0225(18) Uani 1 1 d .
N9 N 0.4794(5) 0.0736(2) 1.09706(19) 0.0200(14) Uani 1 1 d .
H9A H 0.4883 0.1033 1.0856 0.024 Uiso 1 1 calc R
C41 C 0.4813(6) 0.0692(3) 1.1439(2) 0.0186(17) Uani 1 1 d .
C42 C 0.4628(7) 0.0213(3) 1.1618(3) 0.0247(18) Uani 1 1 d .
H42 H 0.4634 0.0167 1.1935 0.030 Uiso 1 1 calc R
C43 C 0.4436(6) -0.0196(3) 1.1317(3) 0.0254(18) Uani 1 1 d .
H43 H 0.4279 -0.0516 1.1434 0.031 Uiso 1 1 calc R
C44 C 0.4470(7) -0.0141(3) 1.0848(3) 0.0228(17) Uani 1 1 d .
H44 H 0.4380 -0.0420 1.0651 0.027 Uiso 1 1 calc R
C45 C 0.4641(6) 0.0336(3) 1.0681(2) 0.0202(17) Uani 1 1 d .
H45 H 0.4652 0.0384 1.0365 0.024 Uiso 1 1 calc R
C46 C 0.5399(6) 0.2314(3) 0.8525(2) 0.0158(16) Uani 1 1 d .
H46 H 0.4734 0.2080 0.8371 0.019 Uiso 1 1 calc R
C47 C 0.5406(7) 0.2296(3) 0.9048(2) 0.0208(17) Uani 1 1 d .
H47 H 0.4538 0.2396 0.9128 0.025 Uiso 1 1 calc R
C48 C 0.5745(6) 0.1762(3) 0.9218(2) 0.0154(16) Uani 1 1 d .
H48 H 0.5083 0.1525 0.9066 0.019 Uiso 1 1 calc R
C49 C 0.7114(7) 0.1613(3) 0.9101(2) 0.0191(16) Uani 1 1 d .
H49 H 0.7782 0.1839 0.9265 0.023 Uiso 1 1 calc R
C50 C 0.7160(6) 0.1652(3) 0.8583(2) 0.0175(16) Uani 1 1 d .
H50 H 0.6578 0.1397 0.8418 0.021 Uiso 1 1 calc R
C51 C 0.6759(7) 0.2179(3) 0.8410(2) 0.0191(17) Uani 1 1 d .
H51 H 0.7405 0.2426 0.8553 0.023 Uiso 1 1 calc R
P1 P 0.36693(18) 0.30436(8) 0.82100(7) 0.0228(5) Uani 1 1 d .
O11 O 0.5144(4) 0.28310(18) 0.83553(16) 0.0205(11) Uani 1 1 d .
O12 O 0.3403(5) 0.3405(2) 0.86170(17) 0.0300(13) Uani 1 1 d .
O13 O 0.2730(5) 0.2611(2) 0.81544(19) 0.0333(14) Uani 1 1 d .
O14 O 0.3742(5) 0.33686(19) 0.77898(16) 0.0255(12) Uani 1 1 d .
P2 P 0.61641(18) 0.31894(8) 0.94424(7) 0.0227(5) Uani 1 1 d .
O21 O 0.6415(4) 0.26246(18) 0.92751(16) 0.0189(11) Uani 1 1 d .
O22 O 0.7019(5) 0.3235(2) 0.98960(16) 0.0272(12) Uani 1 1 d .
O23 O 0.4701(5) 0.32698(19) 0.94294(17) 0.0281(13) Uani 1 1 d .
O24 O 0.6643(5) 0.35553(19) 0.90718(16) 0.0270(12) Uani 1 1 d .
P3 P 0.45090(18) 0.15212(7) 0.99251(6) 0.0201(5) Uani 1 1 d .
O31 O 0.5785(4) 0.17219(18) 0.97108(15) 0.0191(11) Uani 1 1 d .
O32 O 0.4046(4) 0.10148(18) 0.97291(17) 0.0238(12) Uani 1 1 d .
O33 O 0.4948(5) 0.15425(19) 1.04383(15) 0.0257(12) Uani 1 1 d .
O34 O 0.3455(5) 0.19455(18) 0.97891(16) 0.0234(12) Uani 1 1 d .
P4 P 0.86225(18) 0.09533(8) 0.96266(7) 0.0227(5) Uani 1 1 d .
O41 O 0.7396(4) 0.10960(18) 0.92456(15) 0.0195(11) Uani 1 1 d .
O42 O 0.9492(4) 0.06020(18) 0.93938(16) 0.0224(12) Uani 1 1 d .
O43 O 0.7935(5) 0.0646(2) 0.99897(17) 0.0293(13) Uani 1 1 d .
O44 O 0.9247(5) 0.14254(19) 0.98429(17) 0.0274(12) Uani 1 1 d .
P5 P 0.89748(17) 0.10905(7) 0.82252(6) 0.0206(5) Uani 1 1 d .
O51 O 0.8498(4) 0.15691(18) 0.85036(15) 0.0192(11) Uani 1 1 d .
O52 O 1.0099(4) 0.08461(19) 0.85851(16) 0.0250(12) Uani 1 1 d .
O53 O 0.7862(4) 0.07300(19) 0.81050(16) 0.0248(12) Uani 1 1 d .
O54 O 0.9641(5) 0.13041(19) 0.78358(16) 0.0249(12) Uani 1 1 d .
P6 P 0.78200(17) 0.25124(8) 0.76865(6) 0.0206(5) Uani 1 1 d .
O61 O 0.6738(4) 0.21918(18) 0.79188(15) 0.0197(11) Uani 1 1 d .
O62 O 0.8726(5) 0.27713(18) 0.80577(17) 0.0241(12) Uani 1 1 d .
O63 O 0.7075(5) 0.28487(19) 0.73207(16) 0.0247(12) Uani 1 1 d .
O64 O 0.8533(4) 0.21027(19) 0.74178(16) 0.0235(12) Uani 1 1 d .
OW1 O -0.2396(10) 0.0520(4) 1.4185(3) 0.014(2) Uani 0.50 1 d PU
OW3 O -0.291(3) 0.0498(11) 1.4305(10) 0.058(9) Uani 0.25 1 d PU
OW4 O -0.3965(5) -0.1177(2) 1.19633(18) 0.0339(14) Uani 1 1 d .
OW5 O 0.2917(5) 0.0903(2) 0.88210(17) 0.0300(13) Uani 1 1 d .
OW6 O 0.5651(5) 0.0734(2) 0.75058(18) 0.0417(15) Uani 1 1 d .
OW7 O 0.8095(4) -0.03499(19) 1.01228(16) 0.0250(12) Uani 1 1 d .
OW8 O 0.9053(6) 0.0981(2) 0.68958(19) 0.0442(16) Uani 1 1 d .
OW9 O 0.9011(5) 0.2485(2) 1.00404(18) 0.0342(14) Uani 1 1 d .
OW10 O 0.2580(5) 0.3620(2) 0.97922(18) 0.0371(14) Uani 1 1 d .
OW11 O 0.1255(5) 0.1683(2) 0.93506(19) 0.0389(15) Uani 1 1 d .
OW12 O 0.1925(5) 0.1775(2) 0.76433(17) 0.0311(13) Uani 1 1 d .
OW13 O 0.0518(5) 0.2970(3) 0.94505(19) 0.0469(16) Uani 1 1 d .
OW14 O 0.0804(5) 0.2405(3) 0.86739(19) 0.0479(17) Uani 1 1 d .
OW15 O 0.5046(6) -0.0223(2) 0.7173(2) 0.0532(17) Uani 1 1 d .
OW16 O -0.0754(7) -0.0207(3) 1.4608(2) 0.066(2) Uani 1 1 d .
OW17 O 0.8956(6) 0.3463(3) 0.8775(2) 0.0583(19) Uani 1 1 d .
OW18 O 0.6306(6) 0.1118(3) 0.6684(2) 0.061(2) Uani 1 1 d .
OW19 O 0.7767(7) 0.4126(3) 1.0282(3) 0.070(2) Uani 1 1 d .
OW20 O 0.4932(8) 0.0487(3) 1.3776(3) 0.086(3) Uani 1 1 d .
OW21 O 0.0731(8) -0.0444(3) 1.3920(3) 0.087(3) Uani 1 1 d .
OW22 O -0.1552(14) 0.3990(5) 1.1257(4) 0.060(4) Uani 0.50 1 d P
OW23 O 0.2938(13) -0.0718(5) 1.4535(5) 0.058(4) Uiso 0.50 1 d P
OW24 O 0.8545(17) 0.5271(7) 0.8982(6) 0.088(5) Uani 0.50 1 d P
OW25 O -0.010(2) 0.4268(10) 1.0912(8) 0.135(8) Uiso 0.50 1 d P
OW26 O 0.8852(15) 0.4801(6) 0.9732(8) 0.107(8) Uani 0.50 1 d P
OW27 O 1.072(3) 0.4306(13) 1.0186(11) 0.076(9) Uiso 0.25 1 d P
OW28 O 0.993(4) 0.4717(12) 1.0095(11) 0.076(9) Uani 0.25 1 d P
OW29 O 0.906(2) 0.3988(10) 0.9274(8) 0.140(8) Uani 0.50 1 d P
OW30 O -0.019(3) 0.3850(13) 1.0903(10) 0.068(8) Uiso 0.25 1 d P
OW2 O 0.166(3) -0.0728(13) 1.4432(11) 0.084(10) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C1 N1 C5 124.1(7) .
N1 C1 C2 119.4(8) .
C1 C2 C3 119.0(9) .
C4 C3 C2 120.4(8) .
C3 C4 C5 119.8(8) .
N1 C5 C4 117.2(8) .
N1 C5 C6 117.4(7) .
C4 C5 C6 125.3(7) .
C6 N2 C10 118.6(6) .
N2 C6 C7 123.4(7) .
N2 C6 C5 115.0(7) .
C7 C6 C5 121.6(7) .
C8 C7 C6 117.6(7) .
C9 C8 C7 119.8(8) .
C8 C9 C10 118.5(8) .
N2 C10 C9 122.0(7) .
N2 C10 C11 116.0(6) .
C9 C10 C11 121.9(8) .
C15 N3 C11 121.1(7) .
N3 C11 C12 119.1(7) .
N3 C11 C10 116.4(7) .
C12 C11 C10 124.4(7) .
C13 C12 C11 119.4(8) .
C12 C13 C14 121.1(8) .
C13 C14 C15 118.1(8) .
N3 C15 C14 121.2(8) .
C16 N4 C20 123.1(6) .
N4 C16 C17 119.3(7) .
C18 C17 C16 119.5(8) .
C19 C18 C17 119.7(7) .
C18 C19 C20 120.5(7) .
N4 C20 C19 117.9(7) .
N4 C20 C21 116.9(6) .
C19 C20 C21 125.2(7) .
C25 N5 C21 118.0(6) .
N5 C21 C22 122.9(7) .
N5 C21 C20 114.9(6) .
C22 C21 C20 122.2(7) .
C23 C22 C21 118.3(7) .
C22 C23 C24 119.6(7) .
C25 C24 C23 117.5(7) .
N5 C25 C24 123.7(7) .
N5 C25 C26 115.4(6) .
C24 C25 C26 120.9(7) .
C30 N6 C26 122.4(7) .
N6 C26 C27 118.3(7) .
N6 C26 C25 116.5(7) .
C27 C26 C25 125.2(7) .
C28 C27 C26 119.4(7) .
C27 C28 C29 120.8(7) .
C30 C29 C28 117.8(7) .
N6 C30 C29 121.3(7) .
C31 N7 C35 123.4(7) .
N7 C31 C32 120.9(7) .
C31 C32 C33 118.4(8) .
C32 C33 C34 120.0(8) .
C33 C34 C35 120.1(7) .
N7 C35 C34 117.3(7) .
N7 C35 C36 118.7(7) .
C34 C35 C36 124.0(7) .
C40 N8 C36 119.5(6) .
N8 C36 C37 121.9(7) .
N8 C36 C35 113.9(6) .
C37 C36 C35 124.2(7) .
C36 C37 C38 118.3(7) .
C39 C38 C37 120.4(7) .
C38 C39 C40 118.2(7) .
N8 C40 C39 121.7(7) .
N8 C40 C41 116.7(6) .
C39 C40 C41 121.5(7) .
C45 N9 C41 123.1(6) .
N9 C41 C42 117.8(7) .
N9 C41 C40 116.0(6) .
C42 C41 C40 126.2(7) .
C43 C42 C41 118.9(7) .
C44 C43 C42 121.6(7) .
C45 C44 C43 118.2(7) .
N9 C45 C44 120.3(7) .
O11 C46 C47 110.2(5) .
O11 C46 C51 105.7(5) .
C47 C46 C51 109.5(6) .
O21 C47 C48 107.0(5) .
O21 C47 C46 110.4(5) .
C48 C47 C46 108.9(6) .
O31 C48 C47 111.6(5) .
O31 C48 C49 107.4(5) .
C47 C48 C49 109.9(5) .
O41 C49 C50 108.9(6) .
O41 C49 C48 109.2(5) .
C50 C49 C48 110.8(6) .
O51 C50 C51 107.8(5) .
O51 C50 C49 108.0(5) .
C51 C50 C49 110.5(6) .
O61 C51 C50 108.9(6) .
O61 C51 C46 109.0(5) .
C50 C51 C46 110.9(6) .
O13 P1 O14 116.7(3) .
O13 P1 O12 111.9(3) .
O14 P1 O12 107.6(3) .
O13 P1 O11 109.2(3) .
O14 P1 O11 105.4(3) .
O12 P1 O11 105.2(3) .
C46 O11 P1 122.1(4) .
O22 P2 O23 118.2(3) .
O22 P2 O24 111.1(3) .
O23 P2 O24 107.2(3) .
O22 P2 O21 104.3(3) .
O23 P2 O21 108.8(3) .
O24 P2 O21 106.5(3) .
C47 O21 P2 124.6(4) .
O32 P3 O33 116.6(3) .
O32 P3 O34 111.6(3) .
O33 P3 O34 109.2(3) .
O32 P3 O31 112.0(3) .
O33 P3 O31 103.0(3) .
O34 P3 O31 103.4(3) .
C48 O31 P3 119.8(4) .
O44 P4 O42 117.2(3) .
O44 P4 O43 110.4(3) .
O42 P4 O43 109.2(3) .
O44 P4 O41 110.2(3) .
O42 P4 O41 106.6(3) .
O43 P4 O41 102.1(3) .
C49 O41 P4 122.1(4) .
O53 P5 O54 117.9(3) .
O53 P5 O52 111.0(3) .
O54 P5 O52 106.9(3) .
O53 P5 O51 110.3(3) .
O54 P5 O51 106.5(3) .
O52 P5 O51 103.1(3) .
C50 O51 P5 124.1(4) .
O62 P6 O63 116.6(3) .
O62 P6 O64 113.2(3) .
O63 P6 O64 105.9(3) .
O62 P6 O61 109.2(3) .
O63 P6 O61 107.2(3) .
O64 P6 O61 103.8(3) .
C51 O61 P6 121.0(4) .
OW2 OW23 OW27 161(2) 2_647
OW28 OW27 OW23 128(3) 2_657
OW26 OW28 OW27 130(3) .
OW26 OW28 OW28 72(3) 3_767
OW27 OW28 OW28 137(4) 3_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.335(10) .
N1 C5 1.348(9) .
C1 C2 1.378(11) .
C2 C3 1.385(12) .
C3 C4 1.368(12) .
C4 C5 1.408(11) .
C5 C6 1.478(11) .
N2 C6 1.317(9) .
N2 C10 1.340(10) .
C6 C7 1.393(10) .
C7 C8 1.383(11) .
C8 C9 1.371(10) .
C9 C10 1.394(10) .
C10 C11 1.496(10) .
N3 C15 1.334(9) .
N3 C11 1.361(9) .
C11 C12 1.376(11) .
C12 C13 1.370(11) .
C13 C14 1.364(12) .
C14 C15 1.376(11) .
N4 C16 1.341(9) .
N4 C20 1.350(9) .
C16 C17 1.375(10) .
C17 C18 1.368(11) .
C18 C19 1.375(11) .
C19 C20 1.375(10) .
C20 C21 1.477(10) .
N5 C25 1.332(9) .
N5 C21 1.340(9) .
C21 C22 1.400(10) .
C22 C23 1.382(10) .
C23 C24 1.398(10) .
C24 C25 1.396(10) .
C25 C26 1.491(10) .
N6 C30 1.318(9) .
N6 C26 1.365(9) .
C26 C27 1.388(10) .
C27 C28 1.372(10) .
C28 C29 1.390(11) .
C29 C30 1.374(11) .
N7 C31 1.332(9) .
N7 C35 1.334(9) .
C31 C32 1.369(11) .
C32 C33 1.368(10) .
C33 C34 1.384(11) .
C34 C35 1.398(11) .
C35 C36 1.461(10) .
N8 C40 1.339(9) .
N8 C36 1.345(9) .
C36 C37 1.389(10) .
C37 C38 1.391(11) .
C38 C39 1.367(11) .
C39 C40 1.410(10) .
C40 C41 1.461(10) .
N9 C45 1.346(9) .
N9 C41 1.366(8) .
C41 C42 1.389(10) .
C42 C43 1.386(10) .
C43 C44 1.378(10) .
C44 C45 1.365(10) .
C46 O11 1.460(8) .
C46 C47 1.523(9) .
C46 C51 1.514(9) .
C47 O21 1.436(8) .
C47 C48 1.516(10) .
C48 O31 1.435(7) .
C48 C49 1.532(9) .
C49 O41 1.442(8) .
C49 C50 1.517(9) .
C50 O51 1.431(8) .
C50 C51 1.514(10) .
C51 O61 1.427(8) .
P1 O13 1.484(6) .
P1 O14 1.503(5) .
P1 O12 1.571(5) .
P1 O11 1.608(5) .
P2 O22 1.487(5) .
P2 O23 1.503(5) .
P2 O24 1.573(5) .
P2 O21 1.596(5) .
P3 O32 1.502(5) .
P3 O33 1.503(5) .
P3 O34 1.564(5) .
P3 O31 1.607(5) .
P4 O44 1.497(5) .
P4 O42 1.505(5) .
P4 O43 1.570(5) .
P4 O41 1.602(5) .
P5 O53 1.485(5) .
P5 O54 1.507(5) .
P5 O52 1.583(5) .
P5 O51 1.608(5) .
P6 O62 1.490(5) .
P6 O63 1.510(5) .
P6 O64 1.568(5) .
P6 O61 1.609(5) .
OW1 OW3 0.67(3) .
OW23 OW2 1.30(3) .
OW23 OW27 1.49(3) 2_647
OW25 OW30 1.11(3) .
OW26 OW28 1.44(4) .
OW27 OW28 1.36(4) .
OW27 OW23 1.49(3) 2_657
OW28 OW28 1.61(6) 3_767
