#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/60/7116018.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_7116018
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            'C54 H101 N9 O56.5 P9'
_chemical_formula_weight         2059.17
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.447(6)
_cell_angle_beta                 92.632(5)
_cell_angle_gamma                103.483(5)
_cell_formula_units_Z            2
_cell_length_a                   16.001(1)
_cell_length_b                   16.367(1)
_cell_length_c                   17.493(1)
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.93
_cell_measurement_theta_min      4.17
_cell_volume                     4377.6(5)
_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      150
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23789
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         4.48
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         11899
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1164
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3716
_reflns_number_gt                6005
_reflns_number_total             11899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07226j2.cif
_cod_data_source_block           (H2terpy)3(H8L)1.5.20.5H2O
_cod_original_cell_volume        4377.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H101 N9 O56.50 P9'
_cod_database_code               7116018
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
N1 N 0.9753(5) -0.1716(5) 0.7741(5) 0.070(2) Uani 1 1 d .
H1 H 1.0005 -0.1184 0.7777 0.085 Uiso 1 1 calc R
C1 C 0.9028(8) -0.2043(7) 0.7280(7) 0.090(4) Uani 1 1 d .
H1A H 0.8797 -0.1683 0.7020 0.050 Uiso 1 1 calc R
C2 C 0.8609(9) -0.2889(9) 0.7171(9) 0.119(5) Uani 1 1 d .
H2 H 0.8106 -0.3119 0.6842 0.050 Uiso 1 1 calc R
C3 C 0.8984(11) -0.3371(12) 0.7582(9) 0.136(5) Uani 1 1 d U
H3 H 0.8741 -0.3956 0.7507 0.050 Uiso 1 1 calc R
C4 C 0.9707(10) -0.3035(10) 0.8104(9) 0.118(5) Uani 1 1 d U
H4 H 0.9913 -0.3371 0.8410 0.050 Uiso 1 1 calc R
C5 C 1.0103(8) -0.2201(7) 0.8153(7) 0.080(3) Uani 1 1 d .
N2 N 1.1179(5) -0.0943(5) 0.8662(4) 0.062(2) Uani 1 1 d .
C6 C 1.0888(7) -0.1779(7) 0.8665(6) 0.073(3) Uani 1 1 d .
C7 C 1.1306(9) -0.2197(8) 0.9127(6) 0.091(4) Uani 1 1 d .
H7 H 1.1098 -0.2778 0.9121 0.050 Uiso 1 1 calc R
C8 C 1.2027(9) -0.1742(9) 0.9593(7) 0.097(4) Uani 1 1 d .
H8 H 1.2312 -0.2016 0.9908 0.050 Uiso 1 1 calc R
C9 C 1.2337(8) -0.0883(8) 0.9599(6) 0.081(3) Uani 1 1 d .
H9 H 1.2835 -0.0571 0.9904 0.050 Uiso 1 1 calc R
C10 C 1.1878(6) -0.0498(7) 0.9133(5) 0.058(2) Uani 1 1 d .
N3 N 1.1685(5) 0.0723(5) 0.8589(4) 0.061(2) Uani 1 1 d .
H3A H 1.1260 0.0369 0.8303 0.073 Uiso 1 1 calc R
C11 C 1.2155(6) 0.0426(6) 0.9099(5) 0.055(2) Uani 1 1 d .
C12 C 1.2822(6) 0.0973(7) 0.9561(5) 0.064(3) Uani 1 1 d .
C13 C 1.2999(6) 0.1845(8) 0.9486(6) 0.076(3) Uani 1 1 d .
H13 H 1.3458 0.2237 0.9788 0.050 Uiso 1 1 calc R
C14 C 1.2502(6) 0.2110(7) 0.8975(6) 0.067(3) Uani 1 1 d .
H14 H 1.2607 0.2686 0.8941 0.050 Uiso 1 1 calc R
C15 C 1.1855(6) 0.1533(6) 0.8518(5) 0.064(3) Uani 1 1 d .
H15 H 1.1528 0.1707 0.8151 0.050 Uiso 1 1 calc R
N4 N 1.2014(7) -0.2329(7) 0.7110(4) 0.095(3) Uani 1 1 d .
C16 C 1.1807(15) -0.3038(16) 0.6967(12) 0.061(5) Uani 0.50 1 d PU
C17 C 1.2113(17) -0.3529(16) 0.7440(14) 0.081(6) Uani 0.50 1 d PU
C18 C 1.2815(17) -0.3194(17) 0.7921(14) 0.077(6) Uani 0.50 1 d PU
C19 C 1.3169(14) -0.2360(14) 0.8022(11) 0.063(5) Uani 0.50 1 d PU
C20 C 1.2850(12) -0.1820(15) 0.7586(10) 0.043(4) Uani 0.50 1 d PU
C21 C 1.3207(13) -0.0855(13) 0.7626(10) 0.048(5) Uani 0.50 1 d PU
C22 C 1.3919(14) -0.033(2) 0.8206(11) 0.055(5) Uani 0.50 1 d PU
C23 C 1.4114(19) 0.053(2) 0.8163(18) 0.085(10) Uani 0.50 1 d PU
C16' C 1.1401(13) -0.3258(13) 0.7090(10) 0.052(5) Uani 0.50 1 d PU
C17' C 1.1616(14) -0.3762(13) 0.7562(11) 0.063(5) Uani 0.50 1 d PU
C18' C 1.2357(14) -0.3393(14) 0.8096(12) 0.064(5) Uani 0.50 1 d PU
C19' C 1.2770(14) -0.2662(16) 0.8164(12) 0.062(5) Uani 0.50 1 d PU
C20' C 1.2533(14) -0.2136(13) 0.7656(11) 0.050(5) Uani 0.50 1 d PU
C21' C 1.2978(12) -0.1215(16) 0.7711(10) 0.046(5) Uani 0.50 1 d PU
C22' C 1.3704(13) -0.0757(15) 0.8227(10) 0.053(5) Uani 0.50 1 d PU
C23' C 1.4052(14) 0.018(2) 0.8266(12) 0.052(6) Uani 0.50 1 d PU
N5 N 1.2722(5) -0.0663(7) 0.7178(4) 0.074(3) Uani 1 1 d .
C24 C 1.3690(7) 0.0668(8) 0.7728(6) 0.082(4) Uani 1 1 d .
C25 C 1.3010(6) 0.0174(9) 0.7201(5) 0.072(3) Uani 1 1 d .
N6 N 1.1971(5) -0.0012(5) 0.6105(4) 0.062(2) Uani 1 1 d .
H6 H 1.1854 -0.0546 0.6132 0.074 Uiso 1 1 calc R
C26 C 1.2581(6) 0.0559(8) 0.6629(5) 0.069(3) Uani 1 1 d .
C27 C 1.2714(6) 0.1412(7) 0.6598(6) 0.071(3) Uani 1 1 d .
H27 H 1.3103 0.1808 0.6968 0.050 Uiso 1 1 calc R
C28 C 1.2293(6) 0.1692(7) 0.6041(6) 0.068(3) Uani 1 1 d .
H28 H 1.2395 0.2271 0.6021 0.050 Uiso 1 1 calc R
C29 C 1.1699(6) 0.1080(7) 0.5496(6) 0.071(3) Uani 1 1 d .
H29 H 1.1407 0.1249 0.5101 0.050 Uiso 1 1 calc R
C30 C 1.1555(6) 0.0259(7) 0.5547(6) 0.066(3) Uani 1 1 d .
H30 H 1.1156 -0.0140 0.5187 0.050 Uiso 1 1 calc R
N7 N 1.3137(5) -0.2060(6) 0.5292(5) 0.067(2) Uani 1 1 d .
H7A H 1.3116 -0.1584 0.5153 0.080 Uiso 1 1 calc R
C31 C 1.2549(7) -0.2744(8) 0.4987(7) 0.088(4) Uani 1 1 d .
H31 H 1.2127 -0.2688 0.4630 0.050 Uiso 1 1 calc R
C32 C 1.2507(8) -0.3534(10) 0.5152(8) 0.105(4) Uani 1 1 d .
H32 H 1.2064 -0.4008 0.4941 0.050 Uiso 0.59 1 calc PR
C33 C 1.3179(10) -0.3574(11) 0.5657(8) 0.119(5) Uani 1 1 d U
H33 H 1.3222 -0.4100 0.5766 0.050 Uiso 1 1 calc R
C34 C 1.3768(9) -0.2868(9) 0.5994(8) 0.104(4) Uani 1 1 d U
H34 H 1.4190 -0.2906 0.6361 0.050 Uiso 1 1 calc R
C35 C 1.3759(6) -0.2065(9) 0.5801(7) 0.084(3) Uani 1 1 d .
N8 N 1.4268(5) -0.0579(7) 0.5842(5) 0.076(3) Uani 1 1 d .
C36 C 1.4386(6) -0.1226(11) 0.6132(6) 0.091(4) Uani 1 1 d .
C37 C 1.5060(8) -0.1156(11) 0.6698(7) 0.104(5) Uani 1 1 d .
H37 H 1.5118 -0.1644 0.6881 0.050 Uiso 1 1 calc R
C38 C 1.5613(9) -0.0430(14) 0.6978(9) 0.121(6) Uani 1 1 d .
H38 H 1.6064 -0.0384 0.7349 0.050 Uiso 1 1 calc R
C39 C 1.5478(8) 0.0247(14) 0.6688(7) 0.123(7) Uani 1 1 d .
H39 H 1.5845 0.0784 0.6859 0.050 Uiso 1 1 calc R
C40 C 1.4800(7) 0.0147(11) 0.6142(7) 0.095(4) Uani 1 1 d .
N9 N 1.4008(6) 0.0698(7) 0.5222(5) 0.077(3) Uani 1 1 d .
H9A H 1.3729 0.0175 0.5069 0.050 Uiso 1 1 calc R
C41 C 1.4644(7) 0.0865(9) 0.5798(6) 0.086(4) Uani 1 1 d .
C42 C 1.5099(9) 0.1712(11) 0.6040(8) 0.108(5) Uani 1 1 d .
H42 H 1.5541 0.1853 0.6439 0.050 Uiso 1 1 calc R
C43 C 1.4902(9) 0.2321(11) 0.5699(8) 0.111(5) Uani 1 1 d .
H43 H 1.5214 0.2884 0.5860 0.050 Uiso 1 1 calc R
C44 C 1.4239(9) 0.2130(8) 0.5107(7) 0.096(4) Uani 1 1 d .
H44 H 1.4099 0.2553 0.4866 0.050 Uiso 1 1 calc R
C45 C 1.3789(8) 0.1268(8) 0.4888(7) 0.086(4) Uani 1 1 d .
H45 H 1.3334 0.1111 0.4501 0.050 Uiso 1 1 calc R
C46 C 0.9550(6) 0.1860(6) 0.7231(5) 0.052(2) Uani 1 1 d .
H46 H 0.9081 0.1660 0.7547 0.050 Uiso 1 1 calc R
O1 O 1.0105(3) 0.1256(3) 0.7111(3) 0.0495(14) Uani 1 1 d .
P1 P 0.97465(15) 0.02524(15) 0.70315(13) 0.0526(6) Uani 1 1 d .
O3 O 0.8845(4) 0.0039(4) 0.7277(3) 0.0631(17) Uani 1 1 d .
O2 O 1.0385(4) -0.0062(4) 0.7488(3) 0.0604(16) Uani 1 1 d .
O4 O 0.9773(4) -0.0061(4) 0.6143(3) 0.0578(16) Uani 1 1 d .
C47 C 0.9192(5) 0.2005(6) 0.6448(4) 0.049(2) Uani 1 1 d .
H47 H 0.8872 0.2449 0.6549 0.050 Uiso 1 1 calc R
O5 O 0.8616(3) 0.1239(3) 0.6011(3) 0.0498(14) Uani 1 1 d .
P2 P 0.76202(15) 0.09316(17) 0.61762(15) 0.0623(7) Uani 1 1 d .
O6 O 0.7094(4) 0.0771(4) 0.5414(4) 0.0681(18) Uani 1 1 d .
O7 O 0.7417(4) 0.1570(4) 0.6798(4) 0.076(2) Uani 1 1 d .
O8 O 0.7557(4) 0.0045(4) 0.6424(4) 0.0743(19) Uani 1 1 d .
C48 C 0.9892(5) 0.2289(5) 0.5945(4) 0.0434(19) Uani 1 1 d .
H48 H 1.0178 0.1828 0.5783 0.050 Uiso 1 1 calc R
O9 O 0.9487(4) 0.2510(3) 0.5266(3) 0.0524(15) Uani 1 1 d .
P3 P 0.95846(18) 0.21276(16) 0.43952(13) 0.0629(7) Uani 1 1 d .
O10 O 0.9933(5) 0.2955(4) 0.4042(3) 0.081(2) Uani 1 1 d .
O11 O 0.8711(5) 0.1699(4) 0.4000(4) 0.082(2) Uani 1 1 d .
O12 O 1.0228(4) 0.1584(4) 0.4377(3) 0.0689(18) Uani 1 1 d .
C49 C 1.0538(5) 0.3076(5) 0.6352(4) 0.046(2) Uani 1 1 d .
H49 H 1.0273 0.3562 0.6396 0.050 Uiso 1 1 calc R
O13 O 1.1277(3) 0.3242(3) 0.5904(3) 0.0478(14) Uani 1 1 d .
P4 P 1.15851(17) 0.40796(18) 0.55300(16) 0.0658(8) Uani 1 1 d .
O14 O 1.0907(5) 0.4129(5) 0.4960(4) 0.101(3) Uani 1 1 d .
O15 O 1.1734(7) 0.4835(5) 0.6140(5) 0.116(3) Uani 1 1 d .
O16 O 1.2403(5) 0.3956(6) 0.5150(5) 0.106(3) Uani 1 1 d .
C50 C 1.0873(5) 0.2999(5) 0.7164(4) 0.043(2) Uani 1 1 d .
H50 H 1.1236 0.2590 0.7116 0.050 Uiso 1 1 calc R
O17 O 1.1378(4) 0.3818(4) 0.7557(3) 0.0545(15) Uani 1 1 d .
P5 P 1.23912(17) 0.40509(17) 0.77852(16) 0.0669(8) Uani 1 1 d .
O18 O 1.2774(4) 0.4762(4) 0.7372(4) 0.079(2) Uani 1 1 d .
O19 O 1.2510(5) 0.4301(6) 0.8679(4) 0.101(3) Uani 1 1 d .
O20 O 1.2708(5) 0.3258(4) 0.7542(4) 0.083(2) Uani 1 1 d .
C51 C 1.0127(6) 0.2693(6) 0.7635(5) 0.053(2) Uani 1 1 d .
H51 H 0.9788 0.3123 0.7710 0.050 Uiso 1 1 calc R
O21 O 1.0469(4) 0.2610(4) 0.8372(3) 0.0630(17) Uani 1 1 d .
P6 P 0.9913(3) 0.2724(3) 0.91165(18) 0.1135(14) Uani 1 1 d .
O22 O 0.9778(11) 0.3546(9) 0.9264(6) 0.200(7) Uani 1 1 d .
O23 O 1.0460(8) 0.2505(8) 0.9739(4) 0.147(4) Uani 1 1 d .
O24 O 0.9059(7) 0.2075(12) 0.8912(6) 0.227(9) Uani 1 1 d .
C52 C 0.5271(8) 0.4203(8) 1.0004(7) 0.092(4) Uani 1 1 d .
H52 H 0.5902 0.4384 1.0063 0.050 Uiso 1 1 calc R
O25 O 0.5005(5) 0.3289(5) 0.9921(5) 0.099(3) Uani 1 1 d .
P7 P 0.5659(3) 0.2667(3) 0.9918(3) 0.146(2) Uani 1 1 d .
O26 O 0.6528(7) 0.3117(8) 1.0118(8) 0.171(5) Uani 1 1 d .
O27 O 0.5296(13) 0.2053(10) 1.0596(14) 0.276(11) Uani 1 1 d .
O28 O 0.5393(10) 0.2020(8) 0.9205(10) 0.241(9) Uani 1 1 d .
C53 C 0.4924(8) 0.4454(7) 0.9236(6) 0.083(3) Uani 1 1 d .
H53 H 0.4305 0.4190 0.9129 0.050 Uiso 1 1 calc R
O29 O 0.5373(5) 0.4121(5) 0.8615(4) 0.099(3) Uani 1 1 d .
P8 P 0.4970(2) 0.3462(2) 0.78525(19) 0.0915(11) Uani 1 1 d .
O30 O 0.4944(12) 0.3908(11) 0.7197(8) 0.227(7) Uani 1 1 d .
O31 O 0.5525(8) 0.2902(11) 0.7728(8) 0.243(9) Uani 1 1 d .
O32 O 0.4028(6) 0.2988(6) 0.7980(6) 0.121(3) Uani 1 1 d .
C54 C 0.5072(12) 0.5394(8) 0.9309(7) 0.111(5) Uani 1 1 d .
H54 H 0.5683 0.5665 0.9286 0.050 Uiso 1 1 calc R
O33 O 0.5521(8) 0.4437(9) 1.1390(7) 0.164(5) Uani 1 1 d .
P9 P 0.5179(4) 0.3933(4) 1.2078(4) 0.1561(19) Uani 1 1 d .
O34 O 0.4559(10) 0.4357(11) 1.2522(9) 0.213(7) Uani 1 1 d .
O35 O 0.5953(7) 0.4007(8) 1.2617(8) 0.175(5) Uani 1 1 d .
O36 O 0.4713(11) 0.3002(11) 1.1756(9) 0.252(9) Uani 1 1 d .
OW1 O 1.0534(8) 0.5281(8) 0.4181(6) 0.158(5) Uani 1 1 d .
OW2 O 1.2249(9) 0.2356(7) 0.4247(7) 0.170(5) Uani 1 1 d .
OW3 O 0.9333(11) 0.4213(9) 1.0656(8) 0.196(6) Uani 1 1 d .
OW4 O 1.4043(8) 0.4204(10) 0.5824(8) 0.196(6) Uani 1 1 d .
OW5 O 1.3079(10) 0.4578(13) 0.3939(9) 0.233(7) Uani 1 1 d .
OW6 O 1.1030(10) 0.5785(10) 0.2886(8) 0.200(6) Uani 1 1 d .
OW7 O 1.0129(12) 0.0494(17) 1.0004(14) 0.175(16) Uani 0.50 1 d P
OW8 O 0.900(4) -0.064(2) 0.936(3) 0.26(4) Uani 0.50 1 d P
OW9 O 0.888(2) 0.899(4) 0.931(2) 0.24(3) Uani 0.50 1 d P
OW10 O 0.7337(11) 0.3172(9) 0.7218(10) 0.215(7) Uani 1 1 d .
OW11 O 0.7286(18) 0.825(2) 0.8328(11) 0.171(11) Uani 0.50 1 d P
OW12 O 1.2175(11) 0.5495(10) 0.9468(10) 0.226(7) Uani 1 1 d .
OW13 O 0.7109(13) 0.5901(14) 0.9092(10) 0.043(6) Uani 0.25 1 d P
OW14 O 1.2359(13) 0.4758(13) 1.1108(11) 0.042(5) Uani 0.25 1 d P
OW15 O 0.4492(17) 0.0390(11) 1.0404(12) 0.299(13) Uani 1 1 d .
OW16 O 0.2935(16) 0.4404(18) 1.1651(12) 0.070(8) Uani 0.25 1 d P
OW17 O 1.1669(10) 0.368(2) 1.0583(8) 0.343(16) Uani 1 1 d .
OW18 O 0.3724(13) -0.051(3) 1.1160(13) 0.40(3) Uani 0.80 1 d P
OW19 O 0.6502(15) 0.6077(15) 0.8675(13) 0.056(6) Uani 0.25 1 d P
OW20 O 0.7673(13) 0.3274(12) 0.8901(10) 0.263(9) Uani 1 1 d .
OW21 O 1.0541(19) 0.5202(15) 1.1408(10) 0.312(12) Uani 1 1 d .
OW22 O 0.7578(18) 0.159(2) 0.8334(9) 0.320(18) Uani 0.80 1 d P
OW23 O 1.2255(19) 0.3016(18) 1.1100(16) 0.199(13) Uani 0.50 1 d P
OW24 O 1.3498(17) 0.2405(19) 0.3264(10) 0.331(14) Uani 1 1 d .
OW25 O 0.838(3) 0.813(2) 0.901(2) 0.28(3) Uani 0.50 1 d P
OW26 O 1.480(2) 0.4069(19) 0.435(4) 0.36(3) Uani 0.50 1 d P
OW27 O 0.952(5) 0.050(3) 0.945(3) 0.37(5) Uani 0.50 1 d P
OW29 O 0.667(3) 0.395(4) 0.654(2) 0.34(3) Uani 0.50 1 d P
OW30 O 0.805(4) 0.935(3) 0.859(3) 0.28(3) Uani 0.50 1 d P
H16 H 1.1297 -0.3362 0.6593 0.050 Uiso 0.50 1 d P
H17 H 1.1718 -0.4154 0.7456 0.050 Uiso 0.50 1 d P
H18 H 1.2881 -0.3529 0.8295 0.050 Uiso 0.50 1 d P
H19 H 1.3580 -0.2236 0.8373 0.050 Uiso 0.50 1 d P
H22 H 1.4165 -0.0593 0.8572 0.050 Uiso 0.50 1 d P
H23 H 1.4552 0.0653 0.8585 0.050 Uiso 0.50 1 d P
H24 H 1.3880 0.1271 0.7749 0.050 Uiso 0.50 1 d P
H16' H 1.0987 -0.3413 0.6716 0.050 Uiso 0.50 1 d P
H17' H 1.1339 -0.4298 0.7530 0.050 Uiso 0.50 1 d P
H18' H 1.2626 -0.3721 0.8362 0.050 Uiso 0.50 1 d P
H19' H 1.3319 -0.2464 0.8466 0.050 Uiso 0.50 1 d P
H22' H 1.4031 -0.0924 0.8562 0.050 Uiso 0.50 1 d P
H23' H 1.4513 0.0483 0.8586 0.050 Uiso 0.50 1 d P
H24' H 1.3904 0.1269 0.7774 0.050 Uiso 0.50 1 d P
H4A H 1.1738 -0.2042 0.6866 0.050 Uiso 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 0.0181 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_1
_geom_angle_site_symmetry_3
C1 N1 C5 121.3(9) . .
N1 C1 C2 122.7(11) . .
C1 C2 C3 115.0(14) . .
C2 C3 C4 123.5(18) . .
C5 C4 C3 117.7(16) . .
C4 C5 N1 119.7(12) . .
C4 C5 C6 122.8(12) . .
N1 C5 C6 117.5(9) . .
C6 N2 C10 119.1(8) . .
N2 C6 C7 121.4(10) . .
N2 C6 C5 115.0(9) . .
C7 C6 C5 123.5(11) . .
C8 C7 C6 119.0(11) . .
C7 C8 C9 120.5(11) . .
C8 C9 C10 117.7(11) . .
N2 C10 C9 122.2(10) . .
N2 C10 C11 115.8(8) . .
C9 C10 C11 122.0(9) . .
C15 N3 C11 122.6(8) . .
C12 C11 N3 119.8(9) . .
C12 C11 C10 123.4(8) . .
N3 C11 C10 116.8(8) . .
C11 C12 C13 117.5(9) . .
C14 C13 C12 120.4(9) . .
C15 C14 C13 119.6(10) . .
N3 C15 C14 120.2(9) . .
C16 N4 C20' 108.2(17) . .
C16 N4 C20 124.9(16) . .
C20' N4 C20 24.5(11) . .
C16 N4 C16' 23.3(13) . .
C20' N4 C16' 110.9(14) . .
C20 N4 C16' 133.8(12) . .
C16' C16 N4 119(3) . .
C16' C16 C17 80(3) . .
N4 C16 C17 120(2) . .
C16' C16 C17' 50(2) . .
N4 C16 C17' 129.9(18) . .
C17 C16 C17' 30.2(11) . .
C16' C16 C20' 119(3) . .
N4 C16 C20' 37.3(10) . .
C17 C16 C20' 83.0(16) . .
C17' C16 C20' 98.8(14) . .
C17' C17 C18' 88(3) . .
C17' C17 C18 127(3) . .
C18' C17 C18 38.1(14) . .
C17' C17 C16 95(3) . .
C18' C17 C16 132(2) . .
C18 C17 C16 120(2) . .
C17' C17 C16' 65(2) . .
C18' C17 C16' 127(2) . .
C18 C17 C16' 139(2) . .
C16 C17 C16' 29.4(11) . .
C17' C17 C19' 116(3) . .
C18' C17 C19' 40.8(15) . .
C18 C17 C19' 29.1(13) . .
C16 C17 C19' 98.2(18) . .
C16' C17 C19' 110.5(17) . .
C18' C18 C19' 87(3) . .
C18' C18 C17 60(2) . .
C19' C18 C17 107(3) . .
C18' C18 C19 123(3) . .
C19' C18 C19 35.6(18) . .
C17 C18 C19 120(2) . .
C18' C18 C17' 40(2) . .
C19' C18 C17' 102(3) . .
C17 C18 C17' 20.5(13) . .
C19 C18 C17' 126(2) . .
C18' C18 C20' 98(3) . .
C19' C18 C20' 40.2(19) . .
C17 C18 C20' 79.1(17) . .
C19 C18 C20' 41.1(13) . .
C17' C18 C20' 85.9(13) . .
C19' C19 C18 43(2) . .
C19' C19 C20' 80(3) . .
C18 C19 C20' 98(2) . .
C19' C19 C20 108(3) . .
C18 C19 C20 122(2) . .
C20' C19 C20 27.7(10) . .
C19' C19 C18' 22(2) . .
C18 C19 C18' 21.4(13) . .
C20' C19 C18' 87.4(16) . .
C20 C19 C18' 114.7(17) . .
C20' C20 C21' 135(4) . .
C20' C20 C19 69(3) . .
C21' C20 C19 126(2) . .
C20' C20 N4 48(2) . .
C21' C20 N4 121(2) . .
C19 C20 N4 109.1(18) . .
C20' C20 C21 148(3) . .
C21' C20 C21 14.2(15) . .
C19 C20 C21 127.5(17) . .
N4 C20 C21 123.2(14) . .
C20' C20 C19' 45(3) . .
C21' C20 C19' 134(2) . .
C19 C20 C19' 24.3(10) . .
N4 C20 C19' 89.4(14) . .
C21 C20 C19' 142.4(15) . .
C21' C21 N5 104(3) . .
C21' C21 C22' 90(3) . .
N5 C21 C22' 157(2) . .
C21' C21 C22 118(3) . .
N5 C21 C22 132(2) . .
C22' C21 C22 28.4(12) . .
C21' C21 C20 21(2) . .
N5 C21 C20 104.5(15) . .
C22' C21 C20 94.8(19) . .
C22 C21 C20 123(2) . .
C21' C21 C25 139(3) . .
N5 C21 C25 39.1(9) . .
C22' C21 C25 120.5(18) . .
C22 C21 C25 93.3(16) . .
C20 C21 C25 143.6(13) . .
C21' C21 C23' 133(3) . .
N5 C21 C23' 112.6(17) . .
C22' C21 C23' 47.1(14) . .
C22 C21 C23' 19.4(11) . .
C20 C21 C23' 141.9(16) . .
C25 C21 C23' 73.9(11) . .
C22' C22 C23' 163(4) . .
C22' C22 C23 165(3) . .
C23' C22 C23 11(3) . .
C22' C22 C21 57(3) . .
C23' C22 C21 122(3) . .
C23 C22 C21 113(2) . .
C22' C22 C21' 40(2) . .
C23' C22 C21' 137(3) . .
C23 C22 C21' 129.3(19) . .
C21 C22 C21' 18.0(10) . .
C22' C22 C24 139(3) . .
C23' C22 C24 39(2) . .
C23 C22 C24 29.3(13) . .
C21 C22 C24 84.1(13) . .
C21' C22 C24 100.1(11) . .
C23' C23 C24 123(5) . .
C23' C23 C22 14(3) . .
C24 C23 C22 112(3) . .
C16 C16' C17' 105(3) . .
C16 C16' C17 70(3) . .
C17' C16' C17 35.1(12) . .
C16 C16' N4 37(2) . .
C17' C16' N4 119.5(16) . .
C17 C16' N4 90.4(15) . .
C17 C17' C16' 80(3) . .
C17 C17' C18' 55(2) . .
C16' C17' C18' 116.2(19) . .
C17 C17' C16 55(2) . .
C16' C17' C16 24.6(10) . .
C18' C17' C16 97.1(17) . .
C17 C17' C18 33(2) . .
C16' C17' C18 102.8(17) . .
C18' C17' C18 21.9(11) . .
C16 C17' C18 80.2(14) . .
C18 C18' C17 81(3) . .
C18 C18' C19' 50(2) . .
C17 C18' C19' 100(2) . .
C18 C18' C17' 118(3) . .
C17 C18' C17' 36.8(14) . .
C19' C18' C17' 124(2) . .
C18 C18' C19 36(2) . .
C17 C18' C19 93.5(19) . .
C19' C18' C19 14.0(14) . .
C17' C18' C19 123.6(17) . .
C19 C19' C18 101(3) . .
C19 C19' C18' 144(3) . .
C18 C19' C18' 43(2) . .
C19 C19' C20' 67(2) . .
C18 C19' C20' 115(3) . .
C18' C19' C20' 119(2) . .
C19 C19' C17 117(3) . .
C18 C19' C17 44(2) . .
C18' C19' C17 39.0(13) . .
C20' C19' C17 83.5(15) . .
C19 C19' C20 48(2) . .
C18 C19' C20 118(3) . .
C18' C19' C20 135.4(19) . .
C20' C19' C20 19.2(9) . .
C17 C19' C20 97.3(14) . .
C20 C20' N4 108(3) . .
C20 C20' C19 84(3) . .
N4 C20' C19 145.0(19) . .
C20 C20' C19' 116(3) . .
N4 C20' C19' 129(2) . .
C19 C20' C19' 32.9(11) . .
C20 C20' C21' 27(2) . .
N4 C20' C21' 107.7(17) . .
C19 C20' C21' 97.0(18) . .
C19' C20' C21' 123.2(18) . .
C20 C20' C16 130(3) . .
N4 C20' C16 34.5(10) . .
C19 C20' C16 113.5(17) . .
C19' C20' C16 94.9(16) . .
C21' C20' C16 140.5(16) . .
C20 C20' C18 119(3) . .
N4 C20' C18 109.2(15) . .
C19 C20' C18 41.0(13) . .
C19' C20' C18 24.6(11) . .
C21' C20' C18 137.8(16) . .
C16 C20' C18 74.8(12) . .
C21 C21' C20 145(4) . .
C21 C21' C22' 62(3) . .
C20 C21' C22' 120(2) . .
C21 C21' C20' 162(3) . .
C20 C21' C20' 18.4(15) . .
C22' C21' C20' 125.9(19) . .
C21 C21' N5 51(2) . .
C20 C21' N5 124(2) . .
C22' C21' N5 111(2) . .
C20' C21' N5 122.9(15) . .
C21 C21' C22 44(3) . .
C20 C21' C22 136(2) . .
C22' C21' C22 18.7(11) . .
C20' C21' C22 144.4(17) . .
N5 C21' C22 92.5(15) . .
C22 C22' C21 94(3) . .
C22 C22' C21' 122(3) . .
C21 C22' C21' 27.8(11) . .
C22 C22' C23' 9(2) . .
C21 C22' C23' 94.9(19) . .
C21' C22' C23' 120.8(19) . .
C23 C23' C22 155(6) . .
C23 C23' C22' 158(5) . .
C22 C23' C22' 8(2) . .
C23 C23' C24 37(4) . .
C22 C23' C24 122(3) . .
C22' C23' C24 122.1(18) . .
C23 C23' C21 120(5) . .
C22 C23' C21 38(2) . .
C22' C23' C21 38.0(11) . .
C24 C23' C21 84.3(12) . .
C21 N5 C25 106.2(13) . .
C21 N5 C21' 25.2(10) . .
C25 N5 C21' 129.2(12) . .
C23 C24 C25 134(2) . .
C23 C24 C23' 19.9(19) . .
C25 C24 C23' 114.4(15) . .
C23 C24 C22 38.6(17) . .
C25 C24 C22 95.4(11) . .
C23' C24 C22 19.2(10) . .
N5 C25 C24 121.8(11) . .
N5 C25 C26 117.1(9) . .
C24 C25 C26 121.1(12) . .
N5 C25 C21 34.8(7) . .
C24 C25 C21 87.2(9) . .
C26 C25 C21 151.4(10) . .
C30 N6 C26 120.3(9) . .
C27 C26 N6 118.3(10) . .
C27 C26 C25 126.8(10) . .
N6 C26 C25 114.9(10) . .
C28 C27 C26 121.8(9) . .
C27 C28 C29 117.9(10) . .
C30 C29 C28 119.8(10) . .
C29 C30 N6 121.9(9) . .
C31 N7 C35 122.7(11) . .
N7 C31 C32 124.8(11) . .
C31 C32 C33 114.1(14) . .
C34 C33 C32 121.2(16) . .
C33 C34 C35 121.0(15) . .
N7 C35 C34 115.9(12) . .
N7 C35 C36 117.8(11) . .
C34 C35 C36 126.3(12) . .
C36 N8 C40 114.8(11) . .
N8 C36 C37 122.5(14) . .
N8 C36 C35 115.1(10) . .
C37 C36 C35 122.4(15) . .
C38 C37 C36 122.4(17) . .
C37 C38 C39 115.0(16) . .
C38 C39 C40 120.3(18) . .
N8 C40 C39 124.8(17) . .
N8 C40 C41 113.1(11) . .
C39 C40 C41 122.0(16) . .
C45 N9 C41 124.4(12) . .
N9 C41 C42 117.6(15) . .
N9 C41 C40 118.1(11) . .
C42 C41 C40 124.3(13) . .
C43 C42 C41 119.9(15) . .
C42 C43 C44 121.2(14) . .
C43 C44 C45 116.9(15) . .
N9 C45 C44 119.9(13) . .
O1 C46 C51 105.9(7) . .
O1 C46 C47 110.8(6) . .
C51 C46 C47 107.4(7) . .
C46 O1 P1 123.0(5) . .
O2 P1 O3 114.2(4) . .
O2 P1 O4 110.0(3) . .
O3 P1 O4 112.0(3) . .
O2 P1 O1 107.1(3) . .
O3 P1 O1 110.9(3) . .
O4 P1 O1 101.9(3) . .
O5 C47 C48 107.2(6) . .
O5 C47 C46 112.0(7) . .
C48 C47 C46 112.0(7) . .
C47 O5 P2 122.7(5) . .
O7 P2 O6 115.9(4) . .
O7 P2 O8 112.9(4) . .
O6 P2 O8 107.2(4) . .
O7 P2 O5 109.1(3) . .
O6 P2 O5 107.1(3) . .
O8 P2 O5 103.8(3) . .
O9 C48 C47 107.1(6) . .
O9 C48 C49 107.3(6) . .
C47 C48 C49 111.5(6) . .
C48 O9 P3 124.5(5) . .
O11 P3 O12 116.2(4) . .
O11 P3 O10 107.6(4) . .
O12 P3 O10 111.6(4) . .
O11 P3 O9 108.8(4) . .
O12 P3 O9 109.5(3) . .
O10 P3 O9 102.3(3) . .
O13 C49 C48 109.6(6) . .
O13 C49 C50 107.1(6) . .
C48 C49 C50 113.1(6) . .
C49 O13 P4 124.7(5) . .
O15 P4 O14 108.0(6) . .
O15 P4 O16 113.7(6) . .
O14 P4 O16 112.2(5) . .
O15 P4 O13 109.3(4) . .
O14 P4 O13 109.6(4) . .
O16 P4 O13 103.9(4) . .
O17 C50 C51 109.3(6) . .
O17 C50 C49 109.4(6) . .
C51 C50 C49 110.5(6) . .
C50 O17 P5 125.2(5) . .
O18 P5 O20 113.2(5) . .
O18 P5 O19 114.0(5) . .
O20 P5 O19 109.2(5) . .
O18 P5 O17 106.2(4) . .
O20 P5 O17 107.9(4) . .
O19 P5 O17 105.9(4) . .
O21 C51 C46 110.4(7) . .
O21 C51 C50 108.3(7) . .
C46 C51 C50 111.6(7) . .
C51 O21 P6 119.3(6) . .
O22 P6 O23 115.6(8) . .
O22 P6 O24 109.8(11) . .
O23 P6 O24 112.0(9) . .
O22 P6 O21 110.6(6) . .
O23 P6 O21 101.7(5) . .
O24 P6 O21 106.6(6) . .
O25 C52 C54 110.1(11) . 2_667
O25 C52 C53 107.6(9) . .
C54 C52 C53 111.2(11) 2_667 .
C52 O25 P7 124.7(8) . .
O26 P7 O28 121.7(10) . .
O26 P7 O25 113.1(6) . .
O28 P7 O25 105.8(6) . .
O26 P7 O27 110.8(8) . .
O28 P7 O27 99.6(10) . .
O25 P7 O27 103.7(8) . .
O29 C53 C54 110.4(10) . .
O29 C53 C52 107.1(10) . .
C54 C53 C52 111.3(9) . .
C53 O29 P8 127.5(7) . .
O31 P8 O30 110.2(11) . .
O31 P8 O32 112.6(9) . .
O30 P8 O32 109.4(9) . .
O31 P8 O29 105.6(5) . .
O30 P8 O29 110.1(8) . .
O32 P8 O29 108.8(5) . .
C52 C54 C53 113.6(11) 2_667 .
C52 C54 O33 101.8(12) 2_667 2_667
C53 C54 O33 106.8(11) . 2_667
C54 O33 P9 125.9(10) 2_667 .
O35 P9 O34 108.3(10) . .
O35 P9 O36 112.3(11) . .
O34 P9 O36 108.3(11) . .
O35 P9 O33 106.2(8) . .
O34 P9 O33 110.3(9) . .
O36 P9 O33 111.4(9) . .
OW27 OW7 OW7 97(2) . 2_757
OW27 OW7 OW8 169(4) . 2_757
OW7 OW7 OW8 93(3) 2_757 2_757
OW9 OW8 OW7 100(10) 1_545 2_757
OW8 OW9 OW25 162(10) 1_565 .
OW19 OW13 OW16 65.4(18) . 2_667
OW19 OW13 OW14 130.2(19) . 2_767
OW16 OW13 OW14 66.3(18) 2_667 2_767
OW13 OW14 OW16 49.9(13) 2_767 1_655
OW13 OW16 OW19 57.1(16) 2_667 2_667
OW13 OW16 OW14 63.7(17) 2_667 1_455
OW19 OW16 OW14 119.6(18) 2_667 1_455
OW13 OW19 OW16 57.4(17) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.329(13) .
N1 C5 1.349(12) .
C1 C2 1.368(15) .
C2 C3 1.366(19) .
C3 C4 1.384(19) .
C4 C5 1.351(17) .
C5 C6 1.465(14) .
N2 C6 1.340(12) .
N2 C10 1.340(11) .
C6 C7 1.384(14) .
C7 C8 1.365(16) .
C8 C9 1.375(16) .
C9 C10 1.389(13) .
C10 C11 1.486(13) .
N3 C15 1.317(11) .
N3 C11 1.360(11) .
C11 C12 1.352(12) .
C12 C13 1.418(14) .
C13 C14 1.357(13) .
C14 C15 1.352(13) .
N4 C16 1.11(2) .
N4 C20' 1.187(19) .
N4 C20 1.53(2) .
N4 C16' 1.60(2) .
C16 C16' 0.73(2) .
C16 C17 1.39(3) .
C16 C17' 1.69(3) .
C16 C20' 1.86(3) .
C17 C17' 0.85(2) .
C17 C18' 1.16(3) .
C17 C18 1.32(3) .
C17 C16' 1.46(3) .
C17 C19' 1.82(3) .
C18 C18' 0.82(3) .
C18 C19' 0.92(3) .
C18 C19 1.33(3) .
C18 C17' 1.95(3) .
C18 C20' 2.01(3) .
C19 C19' 0.79(2) .
C19 C20' 1.33(3) .
C19 C20 1.42(3) .
C19 C18' 1.90(3) .
C20 C20' 0.67(2) .
C20 C21' 0.95(2) .
C20 C21 1.54(3) .
C20 C19' 1.82(3) .
C21 C21' 0.66(2) .
C21 N5 1.205(19) .
C21 C22' 1.25(2) .
C21 C22 1.49(3) .
C21 C25 2.03(2) .
C21 C23' 2.03(4) .
C22 C22' 0.71(3) .
C22 C23' 0.80(3) .
C22 C23 1.38(4) .
C22 C21' 1.89(4) .
C22 C24 2.05(3) .
C23 C23' 0.61(3) .
C23 C24 1.08(3) .
C16' C17' 1.34(3) .
C17' C18' 1.42(3) .
C18' C19' 1.21(3) .
C19' C20' 1.43(3) .
C20' C21' 1.50(3) .
C21' C22' 1.41(3) .
C21' N5 1.50(2) .
C22' C23' 1.49(3) .
C23' C24 1.51(3) .
N5 C25 1.333(14) .
C24 C25 1.393(14) .
C25 C26 1.489(15) .
N6 C30 1.346(12) .
N6 C26 1.371(11) .
C26 C27 1.372(15) .
C27 C28 1.358(14) .
C28 C29 1.406(13) .
C29 C30 1.328(13) .
N7 C31 1.300(13) .
N7 C35 1.306(12) .
C31 C32 1.358(16) .
C32 C33 1.381(18) .
C33 C34 1.337(17) .
C34 C35 1.413(17) .
C35 C36 1.507(17) .
N8 C36 1.293(16) .
N8 C40 1.302(15) .
C36 C37 1.401(16) .
C37 C38 1.31(2) .
C38 C39 1.35(2) .
C39 C40 1.373(17) .
C40 C41 1.470(18) .
N9 C45 1.284(15) .
N9 C41 1.346(14) .
C41 C42 1.394(17) .
C42 C43 1.33(2) .
C43 C44 1.392(18) .
C44 C45 1.408(15) .
C46 O1 1.472(10) .
C46 C51 1.499(11) .
C46 C47 1.535(11) .
O1 P1 1.590(6) .
P1 O2 1.500(6) .
P1 O3 1.503(6) .
P1 O4 1.560(6) .
C47 O5 1.446(9) .
C47 C48 1.491(11) .
O5 P2 1.609(5) .
P2 O7 1.482(7) .
P2 O6 1.495(6) .
P2 O8 1.564(7) .
C48 O9 1.463(9) .
C48 C49 1.499(11) .
O9 P3 1.579(6) .
P3 O11 1.489(7) .
P3 O12 1.507(7) .
P3 O10 1.574(7) .
C49 O13 1.445(9) .
C49 C50 1.530(10) .
O13 P4 1.601(6) .
P4 O15 1.459(8) .
P4 O14 1.464(7) .
P4 O16 1.534(8) .
C50 O17 1.436(9) .
C50 C51 1.517(11) .
O17 P5 1.593(6) .
P5 O18 1.495(7) .
P5 O20 1.507(7) .
P5 O19 1.541(7) .
C51 O21 1.418(9) .
O21 P6 1.620(7) .
P6 O22 1.397(11) .
P6 O23 1.505(9) .
P6 O24 1.510(11) .
C52 O25 1.437(14) .
C52 C54 1.467(17) 2_667
C52 C53 1.581(16) .
O25 P7 1.620(9) .
P7 O26 1.411(11) .
P7 O28 1.471(12) .
P7 O27 1.71(2) .
C53 O29 1.431(12) .
C53 C54 1.483(16) .
O29 P8 1.576(8) .
P8 O31 1.417(12) .
P8 O30 1.460(14) .
P8 O32 1.571(10) .
C54 C52 1.467(17) 2_667
C54 O33 1.612(18) 2_667
O33 C54 1.612(18) 2_667
O33 P9 1.614(12) .
P9 O35 1.490(11) .
P9 O34 1.512(13) .
P9 O36 1.532(14) .
OW7 OW27 1.35(7) .
OW7 OW7 1.57(6) 2_757
OW7 OW8 1.69(8) 2_757
OW8 OW9 0.58(8) 1_545
OW8 OW7 1.69(8) 2_757
OW9 OW8 0.58(8) 1_565
OW9 OW25 1.44(6) .
OW13 OW19 1.30(3) .
OW13 OW16 1.31(3) 2_667
OW13 OW14 1.53(3) 2_767
OW14 OW13 1.53(3) 2_767
OW14 OW16 1.56(3) 1_655
OW16 OW13 1.31(3) 2_667
OW16 OW19 1.41(3) 2_667
OW16 OW14 1.56(3) 1_455
OW19 OW16 1.41(3) 2_667
