#------------------------------------------------------------------------------ #$Date: 2012-01-04 10:35:04 +0000 (Wed, 04 Jan 2012) $ #$Revision: 31985 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/45/2204530.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2204530 loop_ _publ_author_name 'Ch\;eci\'nska, Lilianna' 'Ma\/lecka, Magdalena' 'Kalinowska, Urszula' 'Ochocki, Justyn' _publ_section_title ; trans-Bis(1H-benzimidazol-2-ylmethyl-\kN^3^ diethyl phosphate)dichloropalladium(II) monohydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m1558 _journal_page_last m1561 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Pd Cl2 (C12 H17 N2 O4 P)2], H2 O' _chemical_formula_moiety 'C24 H34 Cl2 N4 O8 P2 Pd, H2 O' _chemical_formula_sum 'C24 H36 Cl2 N4 O9 P2 Pd' _chemical_formula_weight 763.81 _chemical_name_systematic ; trans-Bis(1H-benzimidazol-2-ylmethyl-\kN^3^ diethyl phosphate)dichloropalladium(II) monohydrate ; _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 100.31(2) _cell_angle_beta 115.10(3) _cell_angle_gamma 100.64(4) _cell_formula_units_Z 1 _cell_length_a 9.463(5) _cell_length_b 9.638(2) _cell_length_c 10.908(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.66 _cell_measurement_theta_min 15.34 _cell_volume 847.6(6) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989)' ; _computing_data_reduction 'CrystalStructure (Rigaku/MSC, 2002)' _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material PLATON _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Rigaku AFC-5S' _diffrn_measurement_method '\w scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_sigmaI/netI 0.2050 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4131 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.82 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.850 _exptl_absorpt_correction_T_max 0.905 _exptl_absorpt_correction_T_min 0.723 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(de Meulenaer & Tompa, 1965)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.496 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 390 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.513 _refine_diff_density_min -0.407 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.901 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 223 _refine_ls_number_reflns 3898 _refine_ls_number_restraints 134 _refine_ls_restrained_S_all 0.905 _refine_ls_R_factor_all 0.1433 _refine_ls_R_factor_gt 0.0459 _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 [1.00000exp(3.00(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+(0.0494P)^2^] where P = 0.33333Fo^2^ + 0.66667Fc^2^ ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1073 _refine_ls_wR_factor_ref 0.1196 _reflns_number_gt 1608 _reflns_number_total 3898 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file lh6279.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2204530 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Pd 0.5000 0.5000 0.5000 0.0606(2) Uani d S 1 . . Pd Cl 0.2422(2) 0.49982(17) 0.3538(2) 0.1264(7) Uani d . 1 . . Cl N1 0.4414(5) 0.2834(4) 0.4120(4) 0.0612(10) Uani d . 1 . . N C2 0.4762(6) 0.2185(5) 0.3155(5) 0.0652(13) Uani d . 1 . . C N2 0.4210(5) 0.0708(4) 0.2785(4) 0.0700(11) Uani d . 1 . . N H2 0.4308 0.0098 0.2167 0.084 Uiso calc R 1 . . H C3 0.3463(6) 0.0346(5) 0.3569(5) 0.0613(13) Uani d . 1 . . C C4 0.2675(7) -0.1001(6) 0.3611(6) 0.0803(16) Uani d . 1 . . C H4 0.2584 -0.1892 0.3044 0.096 Uiso calc R 1 . . H C5 0.2039(8) -0.0943(7) 0.4531(7) 0.1000(19) Uani d . 1 . . C H5 0.1508 -0.1822 0.4591 0.120 Uiso calc R 1 . . H C6 0.2159(8) 0.0385(7) 0.5380(7) 0.0992(19) Uani d . 1 . . C H6 0.1701 0.0369 0.5984 0.119 Uiso calc R 1 . . H C7 0.2943(7) 0.1722(6) 0.5345(6) 0.0857(17) Uani d . 1 . . C H7 0.3040 0.2607 0.5925 0.103 Uiso calc R 1 . . H C8 0.3583(6) 0.1693(5) 0.4406(5) 0.0618(12) Uani d . 1 . . C C1 0.5744(8) 0.3031(6) 0.2618(6) 0.097(2) Uani d . 1 . . C H1A 0.5547 0.3983 0.2614 0.116 Uiso calc R 1 . . H H1B 0.6898 0.3191 0.3219 0.116 Uiso calc R 1 . . H P 0.6362(2) 0.24676(16) 0.04944(18) 0.0864(5) Uani d . 1 A . P O1 0.5254(5) 0.2174(4) 0.1196(4) 0.0831(11) Uani d . 1 . . O O2 0.5601(6) 0.1485(4) -0.0918(4) 0.1039(14) Uani d . 1 . . O O3 0.6627(7) 0.4140(4) 0.0640(5) 0.1316(18) Uani d D 1 . . O O4 0.8084(7) 0.2490(7) 0.1514(6) 0.1450(19) Uani d D 1 . . O C31A 0.720(2) 0.4956(15) -0.0196(14) 0.130(4) Uani d PDU 0.50 A 1 C H31A 0.6365 0.5279 -0.0866 0.156 Uiso calc PR 0.50 A 1 H H31B 0.7704 0.4422 -0.0655 0.156 Uiso calc PR 0.50 A 1 H C32A 0.843(3) 0.6183(18) 0.1133(16) 0.151(5) Uani d PDU 0.50 A 1 C H32A 0.8047 0.7039 0.1154 0.226 Uiso calc PR 0.50 A 1 H H32B 0.9461 0.6420 0.1137 0.226 Uiso calc PR 0.50 A 1 H H32C 0.8551 0.5865 0.1949 0.226 Uiso calc PR 0.50 A 1 H C41A 0.809(2) 0.0906(14) 0.145(2) 0.168(5) Uani d PDU 0.50 A 1 C H41A 0.7968 0.0662 0.2230 0.202 Uiso calc PR 0.50 A 1 H H41B 0.7175 0.0251 0.0575 0.202 Uiso calc PR 0.50 A 1 H C42A 0.959(2) 0.069(2) 0.152(2) 0.168(5) Uani d PDU 0.50 A 1 C H42A 0.9543 0.0583 0.0611 0.252 Uiso calc PR 0.50 A 1 H H42B 0.9740 -0.0189 0.1799 0.252 Uiso calc PR 0.50 A 1 H H42C 1.0495 0.1521 0.2205 0.252 Uiso calc PR 0.50 A 1 H C31B 0.8037(17) 0.4860(14) 0.042(2) 0.135(4) Uani d PDU 0.50 A 2 C H31C 0.9049 0.4791 0.1138 0.162 Uiso calc PR 0.50 A 2 H H31D 0.7880 0.4346 -0.0497 0.162 Uiso calc PR 0.50 A 2 H C32B 0.814(3) 0.6436(14) 0.0508(19) 0.146(5) Uani d PDU 0.50 A 2 C H32D 0.7190 0.6632 0.0526 0.219 Uiso calc PR 0.50 A 2 H H32E 0.8200 0.6642 -0.0301 0.219 Uiso calc PR 0.50 A 2 H H32F 0.9099 0.7051 0.1354 0.219 Uiso calc PR 0.50 A 2 H C41B 0.894(2) 0.1373(19) 0.209(2) 0.166(5) Uani d PDU 0.50 A 2 C H41C 0.9868 0.1790 0.3032 0.199 Uiso calc PR 0.50 A 2 H H41D 0.8213 0.0483 0.2032 0.199 Uiso calc PR 0.50 A 2 H C42B 0.939(3) 0.121(2) 0.0960(19) 0.163(5) Uani d PDU 0.50 A 2 C H42D 0.8985 0.1839 0.0393 0.244 Uiso calc PR 0.50 A 2 H H42E 0.8934 0.0201 0.0380 0.244 Uiso calc PR 0.50 A 2 H H42F 1.0562 0.1474 0.1364 0.244 Uiso calc PR 0.50 A 2 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd 0.0817(5) 0.0422(3) 0.0643(4) 0.0179(3) 0.0443(4) 0.0050(2) Cl 0.0971(13) 0.0655(9) 0.1514(16) 0.0268(9) 0.0126(12) -0.0013(10) N1 0.078(3) 0.045(2) 0.062(2) 0.014(2) 0.040(2) 0.0040(18) C2 0.074(3) 0.049(3) 0.070(3) 0.010(2) 0.041(3) 0.001(2) N2 0.085(3) 0.046(2) 0.077(3) 0.013(2) 0.048(3) -0.0049(19) C3 0.066(3) 0.048(3) 0.069(3) 0.023(2) 0.030(3) 0.014(2) C4 0.089(4) 0.053(3) 0.090(4) 0.018(3) 0.036(4) 0.019(3) C5 0.114(5) 0.077(4) 0.116(5) 0.016(4) 0.061(5) 0.039(4) C6 0.121(5) 0.087(4) 0.112(5) 0.021(4) 0.077(4) 0.035(4) C7 0.113(5) 0.069(4) 0.093(4) 0.020(3) 0.069(4) 0.020(3) C8 0.066(3) 0.050(3) 0.064(3) 0.019(2) 0.028(3) 0.010(2) C1 0.137(5) 0.060(3) 0.094(4) 0.000(3) 0.080(4) -0.011(3) P 0.1124(14) 0.0608(9) 0.1017(12) 0.0212(9) 0.0731(12) 0.0059(8) O1 0.111(3) 0.058(2) 0.083(2) 0.0010(19) 0.066(2) -0.0032(17) O2 0.157(4) 0.070(2) 0.098(3) 0.025(2) 0.083(3) 0.002(2) O3 0.203(5) 0.063(3) 0.165(4) 0.016(3) 0.136(4) 0.015(3) O4 0.138(5) 0.152(5) 0.152(5) 0.066(4) 0.074(4) 0.022(4) C31A 0.144(6) 0.111(5) 0.138(6) 0.031(5) 0.061(5) 0.062(5) C32A 0.156(7) 0.119(6) 0.151(8) 0.009(6) 0.049(7) 0.072(6) C41A 0.168(7) 0.168(7) 0.158(7) 0.036(5) 0.064(6) 0.069(5) C42A 0.166(7) 0.165(8) 0.160(8) 0.050(7) 0.060(7) 0.060(6) C31B 0.149(6) 0.113(5) 0.140(6) 0.027(5) 0.061(5) 0.061(5) C32B 0.154(7) 0.112(6) 0.150(8) 0.013(6) 0.050(7) 0.071(6) C41B 0.164(7) 0.169(7) 0.159(7) 0.037(5) 0.067(5) 0.066(5) C42B 0.163(8) 0.168(8) 0.153(8) 0.039(7) 0.066(6) 0.070(6) 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' Cl Cl 0.1484 0.1585 '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' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 1 1 1 0 1 -2 1 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Pd N1 2_666 . 180.0 no N1 Pd Cl 2_666 . 89.78(13) no N1 Pd Cl . . 90.22(13) yes N1 Pd Cl 2_666 2_666 90.22(13) no N1 Pd Cl . 2_666 89.78(13) no Cl Pd Cl . 2_666 180.0 no C2 N1 C8 . . 105.5(4) no C2 N1 Pd . . 126.9(3) no C8 N1 Pd . . 127.6(3) no N1 C2 N2 . . 112.5(4) no N1 C2 C1 . . 122.5(4) no N2 C2 C1 . . 124.9(4) no C2 N2 C3 . . 107.8(4) no C2 N2 H2 . . 126.1 no C3 N2 H2 . . 126.1 no N2 C3 C4 . . 132.4(4) no N2 C3 C8 . . 105.5(4) no C4 C3 C8 . . 122.0(5) no C5 C4 C3 . . 116.4(5) no C5 C4 H4 . . 121.8 no C3 C4 H4 . . 121.8 no C4 C5 C6 . . 122.4(6) no C4 C5 H5 . . 118.8 no C6 C5 H5 . . 118.8 no C7 C6 C5 . . 121.4(6) no C7 C6 H6 . . 119.3 no C5 C6 H6 . . 119.3 no C6 C7 C8 . . 117.3(5) no C6 C7 H7 . . 121.3 no C8 C7 H7 . . 121.3 no N1 C8 C7 . . 130.9(4) no N1 C8 C3 . . 108.6(4) no C7 C8 C3 . . 120.5(5) no O1 C1 C2 . . 107.6(4) yes O1 C1 H1A . . 110.2 no C2 C1 H1A . . 110.2 no O1 C1 H1B . . 110.2 no C2 C1 H1B . . 110.2 no H1A C1 H1B . . 108.5 no O2 P O4 . . 117.7(3) yes O2 P O3 . . 116.8(3) yes O4 P O3 . . 100.1(3) yes O2 P O1 . . 110.3(2) yes O4 P O1 . . 108.6(3) yes O3 P O1 . . 101.9(2) yes C1 O1 P . . 120.9(3) yes C31A O3 P . . 125.7(7) no C31B O3 P . . 114.3(6) no C41A O4 P . . 107.8(9) no P O4 C41B . . 137.1(10) no O3 C31A C32A . . 91.4(10) no O3 C31A H31A . . 113.4 no C32A C31A H31A . . 113.4 no O3 C31A H31B . . 113.4 no C32A C31A H31B . . 113.4 no H31A C31A H31B . . 110.7 no C31A C32A H32A . . 109.5 no C31A C32A H32B . . 109.5 no H32A C32A H32B . . 109.5 no C31A C32A H32C . . 109.5 no H32A C32A H32C . . 109.5 no H32B C32A H32C . . 109.5 no C42A C41A O4 . . 111.1(14) no C42A C41A H41A . . 109.4 no O4 C41A H41A . . 109.4 no C42A C41A H41B . . 109.4 no O4 C41A H41B . . 109.4 no H41A C41A H41B . . 108.0 no C41A C42A H42A . . 109.5 no C41A C42A H42B . . 109.5 no H42A C42A H42B . . 109.5 no C41A C42A H42C . . 109.5 no H42A C42A H42C . . 109.5 no H42B C42A H42C . . 109.5 no C32B C31B O3 . . 110.4(12) no C32B C31B H31C . . 109.6 no O3 C31B H31C . . 109.6 no C32B C31B H31D . . 109.6 no O3 C31B H31D . . 109.6 no H31C C31B H31D . . 108.1 no C31B C32B H32D . . 109.5 no C31B C32B H32E . . 109.5 no H32D C32B H32E . . 109.5 no C31B C32B H32F . . 109.5 no H32D C32B H32F . . 109.5 no H32E C32B H32F . . 109.5 no C42B C41B O4 . . 88.5(12) no C42B C41B H41C . . 113.9 no O4 C41B H41C . . 113.9 no C42B C41B H41D . . 113.9 no O4 C41B H41D . . 113.9 no H41C C41B H41D . . 111.1 no C41B C42B H42D . . 109.5 no C41B C42B H42E . . 109.5 no H42D C42B H42E . . 109.5 no C41B C42B H42F . . 109.5 no H42D C42B H42F . . 109.5 no H42E C42B H42F . . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd N1 2_666 1.998(3) yes Pd N1 . 1.998(3) no Pd Cl . 2.278(2) yes Pd Cl 2_666 2.278(2) ? N1 C2 . 1.319(5) no N1 C8 . 1.392(6) no C2 N2 . 1.343(5) no C2 C1 . 1.492(7) yes N2 C3 . 1.372(6) no N2 H2 . 0.8600 no C3 C4 . 1.391(7) no C3 C8 . 1.402(6) no C4 C5 . 1.370(8) no C4 H4 . 0.9300 no C5 C6 . 1.394(8) no C5 H5 . 0.9300 no C6 C7 . 1.379(7) no C6 H6 . 0.9300 no C7 C8 . 1.392(7) no C7 H7 . 0.9300 no C1 O1 . 1.446(5) no C1 H1A . 0.9700 no C1 H1B . 0.9700 no P O2 . 1.440(4) yes P O4 . 1.527(6) yes P O3 . 1.553(4) yes P O1 . 1.555(4) yes O3 C31A . 1.505(9) no O3 C31B . 1.518(9) no O4 C41A . 1.517(10) no O4 C41B . 1.533(10) no C31A C32A . 1.516(9) no C31A H31A . 0.9700 no C31A H31B . 0.9700 no C32A H32A . 0.9600 no C32A H32B . 0.9600 no C32A H32C . 0.9600 no C41A C42A . 1.447(10) no C41A H41A . 0.9700 no C41A H41B . 0.9700 no C42A H42A . 0.9600 no C42A H42B . 0.9600 no C42A H42C . 0.9600 no C31B C32B . 1.487(9) no C31B H31C . 0.9700 no C31B H31D . 0.9700 no C32B H32D . 0.9600 no C32B H32E . 0.9600 no C32B H32F . 0.9600 no C41B C42B . 1.459(10) no C41B H41C . 0.9700 no C41B H41D . 0.9700 no C42B H42D . 0.9600 no C42B H42E . 0.9600 no C42B H42F . 0.9600 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2 O2 2_655 0.86 1.90 2.749(6) 171 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag Cl Pd N1 C2 . 100.6(4) no Cl Pd N1 C2 2_666 -79.4(4) no Cl Pd N1 C8 . -80.6(4) no Cl Pd N1 C8 2_666 99.4(4) no C8 N1 C2 N2 . 0.4(6) no Pd N1 C2 N2 . 179.4(3) no C8 N1 C2 C1 . -176.4(5) no Pd N1 C2 C1 . 2.6(7) no N1 C2 N2 C3 . -0.8(6) no C1 C2 N2 C3 . 175.9(5) no C2 N2 C3 C4 . 179.3(5) no C2 N2 C3 C8 . 0.9(5) no N2 C3 C4 C5 . -179.1(5) no C8 C3 C4 C5 . -0.9(8) no C3 C4 C5 C6 . 0.3(9) no C4 C5 C6 C7 . -0.5(10) no C5 C6 C7 C8 . 1.2(10) no C2 N1 C8 C7 . 179.1(5) ? Pd N1 C8 C7 . 0.1(8) no C2 N1 C8 C3 . 0.1(5) no Pd N1 C8 C3 . -178.9(3) no C6 C7 C8 N1 . 179.4(5) no C6 C7 C8 C3 . -1.7(8) no N2 C3 C8 N1 . -0.6(5) no C4 C3 C8 N1 . -179.3(4) no N2 C3 C8 C7 . -179.7(5) no C4 C3 C8 C7 . 1.7(8) no N1 C2 C1 O1 . -152.6(5) no N2 C2 C1 O1 . 31.0(8) no C2 C1 O1 P . -160.9(4) no O2 P O1 C1 . -179.5(4) no O4 P O1 C1 . 50.2(5) no O3 P O1 C1 . -54.8(5) no O2 P O3 C31A . -41.5(10) no O4 P O3 C31A . 86.7(9) no O1 P O3 C31A . -161.8(9) no O2 P O3 C31B . -76.0(9) no O4 P O3 C31B . 52.2(9) no O1 P O3 C31B . 163.8(9) no O2 P O4 C41A . -49.0(10) no O3 P O4 C41A . -176.7(9) no O1 P O4 C41A . 77.0(9) no O2 P O4 C41B . -55.8(11) no O3 P O4 C41B . 176.5(11) no O1 P O4 C41B . 70.3(11) no C31B O3 C31A C32A . -54.5(16) no P O3 C31A C32A . -133.2(11) no P O4 C41A C42A . 141.3(16) no C41B O4 C41A C42A . -48.0(19) no C31A O3 C31B C32B . 58.1(16) no P O3 C31B C32B . 177.1(11) no C41A O4 C41B C42B . 81(2) no P O4 C41B C42B . 93.6(14) no