#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/58/2215898.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_2215898
loop_
_publ_author_name
'Chartrand, Daniel'
'Hanan, Garry  S.'
_publ_section_title
;
 (N-Phenylimino)bis[phosphonic bis(diphenylamide)]
;
_journal_coeditor_code           FI2046
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4428
_journal_page_last               o4428
_journal_paper_doi               10.1107/S1600536807048520
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H29 N5 O2 P2'
_chemical_formula_moiety         'C30 H29 N5 O2 P2'
_chemical_formula_sum            'C30 H29 N5 O2 P2'
_chemical_formula_weight         553.52
_chemical_name_common
;
N-phenylimido-bis-N',N"-diphenylphosphoramide
;
_chemical_name_systematic
;
(N-Phenylimino)bis[phosphonic bis(diphenylamide)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.5585(11)
_cell_length_b                   18.5726(8)
_cell_length_c                   25.2655(11)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      142.339
_cell_measurement_theta_min      6.917
_cell_volume                     11524.0(9)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            139703
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.364
_refine_ls_extinction_coef       0.000171(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         11291
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0390
_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)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                7252
_reflns_number_total             11291
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2046.cif
_cod_data_source_block           I
_cod_database_code               2215898
_cod_database_fobs_code          2215898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_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
P P1 0.65576(2) 0.48585(3) 0.754249(19) 0.02444(12) Uani d . 1
P P2 0.53618(2) 0.50155(3) 0.73556(2) 0.02467(12) Uani d . 1
O O1 0.65139(5) 0.56457(7) 0.75262(5) 0.0290(3) Uani d . 1
O O2 0.48667(5) 0.45736(7) 0.74287(5) 0.0286(3) Uani d . 1
N N1 0.59122(6) 0.45317(8) 0.75373(6) 0.0248(4) Uani d . 1
N N2 0.68598(7) 0.44726(9) 0.80493(7) 0.0293(4) Uani d D 1
H H2A 0.7132(6) 0.4203(9) 0.7958(7) 0.035 Uiso d D 1
N N3 0.69061(7) 0.44926(9) 0.70599(7) 0.0281(4) Uani d D 1
H H3A 0.7037(7) 0.4068(6) 0.7128(7) 0.034 Uiso d D 1
N N4 0.53229(6) 0.57819(9) 0.76724(6) 0.0263(4) Uani d D 1
H H4A 0.5573(6) 0.6086(8) 0.7574(7) 0.032 Uiso d D 1
N N5 0.54844(7) 0.52345(9) 0.67328(7) 0.0297(4) Uani d D 1
H H5A 0.5804(5) 0.5158(10) 0.6614(7) 0.036 Uiso d D 1
C C11 0.58426(7) 0.37484(10) 0.75339(8) 0.0291(5) Uani d . 1
C C12 0.58079(8) 0.33875(11) 0.80111(9) 0.0353(5) Uani d . 1
H H12A 0.5838 0.3642 0.8336 0.042 Uiso calc R 1
C C13 0.57285(9) 0.26438(12) 0.80081(10) 0.0473(7) Uani d . 1
H H13A 0.5708 0.2387 0.8333 0.057 Uiso calc R 1
C C14 0.56801(9) 0.22814(13) 0.75364(10) 0.0504(7) Uani d . 1
H H14A 0.5625 0.1775 0.7537 0.061 Uiso calc R 1
C C15 0.57104(9) 0.26442(13) 0.70659(11) 0.0509(7) Uani d . 1
H H15A 0.5671 0.2390 0.6742 0.061 Uiso calc R 1
C C16 0.57988(8) 0.33834(12) 0.70596(9) 0.0389(6) Uani d . 1
H H16A 0.5829 0.3634 0.6733 0.047 Uiso calc R 1
C C21 0.67473(8) 0.45363(11) 0.85936(8) 0.0309(5) Uani d . 1
C C22 0.70931(9) 0.41966(12) 0.89513(9) 0.0408(6) Uani d . 1
H H22A 0.7394 0.3924 0.8827 0.049 Uiso calc R 1
C C23 0.69967(11) 0.42569(14) 0.94892(9) 0.0537(7) Uani d . 1
H H23A 0.7235 0.4027 0.9732 0.064 Uiso calc R 1
C C24 0.65608(11) 0.46445(14) 0.96771(9) 0.0593(8) Uani d . 1
H H24A 0.6498 0.4683 1.0047 0.071 Uiso calc R 1
C C25 0.62165(11) 0.49771(13) 0.93227(9) 0.0520(7) Uani d . 1
H H25A 0.5913 0.5242 0.9450 0.062 Uiso calc R 1
C C26 0.63085(9) 0.49286(12) 0.87810(8) 0.0375(5) Uani d . 1
H H26A 0.6071 0.5164 0.8540 0.045 Uiso calc R 1
C C31 0.68792(8) 0.46881(11) 0.65188(8) 0.0300(5) Uani d . 1
C C32 0.68773(10) 0.41429(13) 0.61464(9) 0.0525(7) Uani d . 1
H H32A 0.6882 0.3654 0.6256 0.063 Uiso calc R 1
C C33 0.68685(12) 0.43123(15) 0.56134(10) 0.0706(9) Uani d . 1
H H33A 0.6868 0.3936 0.5358 0.085 Uiso calc R 1
C C34 0.68613(11) 0.50187(14) 0.54469(9) 0.0583(7) Uani d . 1
H H34A 0.6858 0.5133 0.5080 0.070 Uiso calc R 1
C C35 0.68586(10) 0.55557(13) 0.58215(9) 0.0495(7) Uani d . 1
H H35A 0.6852 0.6045 0.5712 0.059 Uiso calc R 1
C C36 0.68658(9) 0.53923(12) 0.63550(8) 0.0374(5) Uani d . 1
H H36A 0.6862 0.5769 0.6609 0.045 Uiso calc R 1
C C41 0.51105(8) 0.58915(10) 0.81928(8) 0.0282(5) Uani d . 1
C C42 0.46391(8) 0.55543(12) 0.83649(9) 0.0375(5) Uani d . 1
H H42A 0.4446 0.5238 0.8136 0.045 Uiso calc R 1
C C43 0.44509(9) 0.56827(13) 0.88754(9) 0.0459(6) Uani d . 1
H H43A 0.4134 0.5440 0.8996 0.055 Uiso calc R 1
C C44 0.47129(10) 0.61517(13) 0.92088(9) 0.0467(6) Uani d . 1
H H44A 0.4581 0.6234 0.9557 0.056 Uiso calc R 1
C C45 0.51736(10) 0.65031(13) 0.90268(9) 0.0480(6) Uani d . 1
H H45A 0.5354 0.6840 0.9249 0.058 Uiso calc R 1
C C46 0.53746(9) 0.63701(12) 0.85246(8) 0.0400(6) Uani d . 1
H H46A 0.5695 0.6608 0.8407 0.048 Uiso calc R 1
C C51 0.51003(8) 0.54874(11) 0.63601(8) 0.0298(5) Uani d . 1
C C52 0.45839(9) 0.57113(11) 0.65102(8) 0.0365(5) Uani d . 1
H H52A 0.4480 0.5703 0.6872 0.044 Uiso calc R 1
C C53 0.42208(9) 0.59473(12) 0.61288(9) 0.0434(6) Uani d . 1
H H53A 0.3868 0.6101 0.6234 0.052 Uiso calc R 1
C C54 0.43579(10) 0.59647(14) 0.56070(10) 0.0569(7) Uani d . 1
H H54A 0.4105 0.6131 0.5350 0.068 Uiso calc R 1
C C55 0.48704(11) 0.57370(15) 0.54554(10) 0.0634(8) Uani d . 1
H H55A 0.4970 0.5748 0.5092 0.076 Uiso calc R 1
C C56 0.52398(10) 0.54928(13) 0.58302(9) 0.0477(6) Uani d . 1
H H56A 0.5589 0.5329 0.5722 0.057 Uiso calc R 1
P P11 0.78654(2) 0.27729(3) 0.73290(2) 0.02464(12) Uani d . 1
P P12 0.90624(2) 0.29401(3) 0.75486(2) 0.02492(12) Uani d . 1
O O11 0.73709(5) 0.32157(7) 0.73999(5) 0.0295(3) Uani d . 1
O O12 0.90202(5) 0.21522(7) 0.75375(5) 0.0298(3) Uani d . 1
N N11 0.84200(6) 0.32634(8) 0.74910(6) 0.0243(4) Uani d . 1
N N12 0.78249(6) 0.20195(8) 0.76629(6) 0.0251(4) Uani d D 1
H H12B 0.8073(6) 0.1707(8) 0.7580(7) 0.030 Uiso d D 1
N N13 0.79872(7) 0.25319(9) 0.67107(6) 0.0309(4) Uani d D 1
H H13B 0.8304(5) 0.2642(10) 0.6590(7) 0.037 Uiso d D 1
N N14 0.94452(7) 0.33005(9) 0.70872(7) 0.0283(4) Uani d D 1
H H14B 0.9577(7) 0.3717(6) 0.7180(7) 0.034 Uiso d D 1
N N15 0.93244(7) 0.33257(9) 0.80766(6) 0.0286(4) Uani d D 1
H H15B 0.9548(6) 0.3671(8) 0.7995(7) 0.034 Uiso d D 1
C C111 0.83487(7) 0.40416(11) 0.74594(8) 0.0271(5) Uani d . 1
C C112 0.82790(8) 0.44297(11) 0.79193(9) 0.0344(5) Uani d . 1
H H11A 0.8290 0.4193 0.8252 0.041 Uiso calc R 1
C C113 0.81929(9) 0.51689(12) 0.78940(10) 0.0464(6) Uani d . 1
H H11B 0.8146 0.5438 0.8210 0.056 Uiso calc R 1
C C114 0.81759(9) 0.55119(12) 0.74101(11) 0.0497(7) Uani d . 1
H H11C 0.8117 0.6017 0.7394 0.060 Uiso calc R 1
C C115 0.82449(9) 0.51218(12) 0.69487(10) 0.0471(6) Uani d . 1
H H11D 0.8230 0.5358 0.6615 0.057 Uiso calc R 1
C C116 0.83359(8) 0.43834(11) 0.69735(9) 0.0362(5) Uani d . 1
H H11E 0.8389 0.4115 0.6658 0.043 Uiso calc R 1
C C121 0.75911(8) 0.19211(10) 0.81755(7) 0.0264(5) Uani d . 1
C C122 0.71505(8) 0.23221(11) 0.83540(8) 0.0342(5) Uani d . 1
H H12C 0.6996 0.2687 0.8137 0.041 Uiso calc R 1
C C123 0.69384(9) 0.21837(13) 0.88524(8) 0.0413(6) Uani d . 1
H H12D 0.6641 0.2464 0.8977 0.050 Uiso calc R 1
C C124 0.71469(9) 0.16517(12) 0.91707(8) 0.0400(6) Uani d . 1
H H12E 0.6995 0.1564 0.9510 0.048 Uiso calc R 1
C C125 0.75813(9) 0.12454(11) 0.89901(8) 0.0381(6) Uani d . 1
H H12F 0.7727 0.0872 0.9205 0.046 Uiso calc R 1
C C126 0.78043(8) 0.13834(11) 0.84969(8) 0.0325(5) Uani d . 1
H H12G 0.8106 0.1108 0.8377 0.039 Uiso calc R 1
C C131 0.75926(8) 0.23638(10) 0.63213(8) 0.0303(5) Uani d . 1
C C132 0.70794(9) 0.21190(11) 0.64540(8) 0.0377(5) Uani d . 1
H H13C 0.6983 0.2051 0.6815 0.045 Uiso calc R 1
C C133 0.67069(10) 0.19726(13) 0.60574(10) 0.0501(7) Uani d . 1
H H13D 0.6354 0.1804 0.6150 0.060 Uiso calc R 1
C C134 0.68368(11) 0.20655(14) 0.55348(10) 0.0573(8) Uani d . 1
H H13E 0.6578 0.1960 0.5266 0.069 Uiso calc R 1
C C135 0.73497(11) 0.23142(13) 0.54034(9) 0.0516(7) Uani d . 1
H H13F 0.7444 0.2380 0.5042 0.062 Uiso calc R 1
C C136 0.77265(10) 0.24683(12) 0.57930(8) 0.0396(6) Uani d . 1
H H13G 0.8077 0.2645 0.5700 0.048 Uiso calc R 1
C C141 0.94267(8) 0.31258(12) 0.65441(8) 0.0340(5) Uani d . 1
C C142 0.93114(9) 0.24394(12) 0.63629(8) 0.0395(6) Uani d . 1
H H14C 0.9248 0.2061 0.6608 0.047 Uiso calc R 1
C C143 0.92889(10) 0.23030(14) 0.58253(9) 0.0566(7) Uani d . 1
H H14D 0.9206 0.1831 0.5704 0.068 Uiso calc R 1
C C144 0.93847(13) 0.28417(17) 0.54632(10) 0.0787(10) Uani d . 1
H H14E 0.9361 0.2747 0.5094 0.094 Uiso calc R 1
C C145 0.95154(13) 0.35178(16) 0.56418(10) 0.0830(11) Uani d . 1
H H14F 0.9593 0.3889 0.5394 0.100 Uiso calc R 1
C C146 0.95355(11) 0.36668(14) 0.61791(9) 0.0575(8) Uani d . 1
H H14G 0.9624 0.4138 0.6298 0.069 Uiso calc R 1
C C151 0.90887(8) 0.33299(11) 0.85851(8) 0.0286(5) Uani d . 1
C C152 0.92385(9) 0.38581(12) 0.89471(8) 0.0379(5) Uani d . 1
H H15C 0.9511 0.4200 0.8856 0.045 Uiso calc R 1
C C153 0.89929(10) 0.38867(13) 0.94370(9) 0.0485(6) Uani d . 1
H H15D 0.9096 0.4251 0.9681 0.058 Uiso calc R 1
C C154 0.85972(9) 0.33911(13) 0.95780(9) 0.0459(6) Uani d . 1
H H15E 0.8428 0.3414 0.9916 0.055 Uiso calc R 1
C C155 0.84527(9) 0.28639(12) 0.92205(8) 0.0370(5) Uani d . 1
H H15F 0.8182 0.2521 0.9314 0.044 Uiso calc R 1
C C156 0.86962(8) 0.28287(11) 0.87282(7) 0.0294(5) Uani d . 1
H H15G 0.8595 0.2460 0.8487 0.035 Uiso calc R 1
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_publ_flag
O1 P1 N3 115.53(8) y
O1 P1 N2 119.30(8) y
N3 P1 N2 99.38(9) y
O1 P1 N1 106.74(8) y
N3 P1 N1 109.51(8) y
N2 P1 N1 105.77(8) y
O2 P2 N4 111.96(8) y
O2 P2 N5 113.91(8) y
N4 P2 N5 105.21(9) y
O2 P2 N1 109.23(8) y
N4 P2 N1 112.16(8) y
N5 P2 N1 104.13(8) y
C11 N1 P2 115.72(12) n
C11 N1 P1 117.66(12) n
P2 N1 P1 124.05(9) y
C21 N2 P1 129.45(14) n
C21 N2 H2A 117.5(13) n
P1 N2 H2A 113.1(13) n
C31 N3 P1 126.02(14) n
C31 N3 H3A 116.2(13) n
P1 N3 H3A 115.0(13) n
C41 N4 P2 126.54(13) n
C41 N4 H4A 115.3(12) n
P2 N4 H4A 112.6(13) n
C51 N5 P2 126.47(14) n
C51 N5 H5A 115.9(14) n
P2 N5 H5A 117.5(13) n
C16 C11 C12 120.9(2) n
C16 C11 N1 120.11(18) n
C12 C11 N1 118.93(18) n
C11 C12 C13 118.9(2) n
C11 C12 H12A 120.5 n
C13 C12 H12A 120.5 n
C14 C13 C12 120.1(2) n
C14 C13 H13A 119.9 n
C12 C13 H13A 119.9 n
C15 C14 C13 120.5(2) n
C15 C14 H14A 119.7 n
C13 C14 H14A 119.7 n
C14 C15 C16 120.3(2) n
C14 C15 H15A 119.8 n
C16 C15 H15A 119.8 n
C11 C16 C15 119.2(2) n
C11 C16 H16A 120.4 n
C15 C16 H16A 120.4 n
C26 C21 C22 119.5(2) n
C26 C21 N2 122.08(19) n
C22 C21 N2 118.5(2) n
C23 C22 C21 119.8(2) n
C23 C22 H22A 120.1 n
C21 C22 H22A 120.1 n
C24 C23 C22 121.0(2) n
C24 C23 H23A 119.5 n
C22 C23 H23A 119.5 n
C23 C24 C25 119.2(2) n
C23 C24 H24A 120.4 n
C25 C24 H24A 120.4 n
C24 C25 C26 120.7(2) n
C24 C25 H25A 119.6 n
C26 C25 H25A 119.6 n
C21 C26 C25 119.8(2) n
C21 C26 H26A 120.1 n
C25 C26 H26A 120.1 n
C36 C31 C32 119.5(2) n
C36 C31 N3 122.46(19) n
C32 C31 N3 118.01(19) n
C31 C32 C33 119.8(2) n
C31 C32 H32A 120.1 n
C33 C32 H32A 120.1 n
C34 C33 C32 120.9(2) n
C34 C33 H33A 119.5 n
C32 C33 H33A 119.5 n
C35 C34 C33 118.7(2) n
C35 C34 H34A 120.6 n
C33 C34 H34A 120.6 n
C34 C35 C36 120.8(2) n
C34 C35 H35A 119.6 n
C36 C35 H35A 119.6 n
C31 C36 C35 120.3(2) n
C31 C36 H36A 119.9 n
C35 C36 H36A 119.9 n
C46 C41 C42 119.5(2) n
C46 C41 N4 118.55(19) n
C42 C41 N4 121.95(18) n
C41 C42 C43 119.4(2) n
C41 C42 H42A 120.3 n
C43 C42 H42A 120.3 n
C44 C43 C42 121.5(2) n
C44 C43 H43A 119.3 n
C42 C43 H43A 119.3 n
C43 C44 C45 118.6(2) n
C43 C44 H44A 120.7 n
C45 C44 H44A 120.7 n
C46 C45 C44 120.8(2) n
C46 C45 H45A 119.6 n
C44 C45 H45A 119.6 n
C41 C46 C45 120.2(2) n
C41 C46 H46A 119.9 n
C45 C46 H46A 119.9 n
C56 C51 C52 119.3(2) n
C56 C51 N5 118.84(19) n
C52 C51 N5 121.86(19) n
C53 C52 C51 119.6(2) n
C53 C52 H52A 120.2 n
C51 C52 H52A 120.2 n
C54 C53 C52 121.5(2) n
C54 C53 H53A 119.3 n
C52 C53 H53A 119.3 n
C53 C54 C55 119.1(2) n
C53 C54 H54A 120.4 n
C55 C54 H54A 120.4 n
C54 C55 C56 120.4(2) n
C54 C55 H55A 119.8 n
C56 C55 H55A 119.8 n
C51 C56 C55 120.1(2) n
C51 C56 H56A 120.0 n
C55 C56 H56A 120.0 n
O11 P11 N12 111.31(8) y
O11 P11 N13 114.46(8) y
N12 P11 N13 105.47(9) y
O11 P11 N11 109.46(8) y
N12 P11 N11 112.66(8) y
N13 P11 N11 103.25(8) y
O12 P12 N14 115.70(8) y
O12 P12 N15 118.51(8) y
N14 P12 N15 100.05(8) y
O12 P12 N11 106.62(8) y
N14 P12 N11 109.15(8) y
N15 P12 N11 106.23(8) y
C111 N11 P11 115.12(12) n
C111 N11 P12 117.89(12) n
P11 N11 P12 125.49(9) y
C121 N12 P11 126.94(13) n
C121 N12 H12B 114.6(12) n
P11 N12 H12B 113.9(13) n
C131 N13 P11 126.36(14) n
C131 N13 H13B 115.2(13) n
P11 N13 H13B 115.7(13) n
C141 N14 P12 125.38(14) n
C141 N14 H14B 118.6(13) n
P12 N14 H14B 112.6(13) n
C151 N15 P12 125.52(14) n
C151 N15 H15B 118.2(13) n
P12 N15 H15B 112.0(13) n
C112 C111 C116 120.4(2) n
C112 C111 N11 119.16(18) n
C116 C111 N11 120.45(18) n
C111 C112 C113 119.8(2) n
C111 C112 H11A 120.1 n
C113 C112 H11A 120.1 n
C114 C113 C112 120.1(2) n
C114 C113 H11B 120.0 n
C112 C113 H11B 120.0 n
C113 C114 C115 120.1(2) n
C113 C114 H11C 120.0 n
C115 C114 H11C 120.0 n
C114 C115 C116 119.9(2) n
C114 C115 H11D 120.1 n
C116 C115 H11D 120.1 n
C111 C116 C115 119.8(2) n
C111 C116 H11E 120.1 n
C115 C116 H11E 120.1 n
C122 C121 C126 119.29(19) n
C122 C121 N12 122.61(18) n
C126 C121 N12 118.06(18) n
C123 C122 C121 119.2(2) n
C123 C122 H12C 120.4 n
C121 C122 H12C 120.4 n
C124 C123 C122 121.7(2) n
C124 C123 H12D 119.2 n
C122 C123 H12D 119.2 n
C123 C124 C125 119.1(2) n
C123 C124 H12E 120.4 n
C125 C124 H12E 120.4 n
C124 C125 C126 120.0(2) n
C124 C125 H12F 120.0 n
C126 C125 H12F 120.0 n
C125 C126 C121 120.7(2) n
C125 C126 H12G 119.7 n
C121 C126 H12G 119.7 n
C132 C131 C136 119.7(2) n
C132 C131 N13 121.90(19) n
C136 C131 N13 118.37(19) n
C131 C132 C133 119.5(2) n
C131 C132 H13C 120.3 n
C133 C132 H13C 120.3 n
C134 C133 C132 121.3(2) n
C134 C133 H13D 119.4 n
C132 C133 H13D 119.4 n
C133 C134 C135 119.1(2) n
C133 C134 H13E 120.5 n
C135 C134 H13E 120.5 n
C136 C135 C134 120.6(2) n
C136 C135 H13F 119.7 n
C134 C135 H13F 119.7 n
C135 C136 C131 119.8(2) n
C135 C136 H13G 120.1 n
C131 C136 H13G 120.1 n
C142 C141 C146 119.1(2) n
C142 C141 N14 122.70(19) n
C146 C141 N14 118.2(2) n
C143 C142 C141 120.1(2) n
C143 C142 H14C 119.9 n
C141 C142 H14C 119.9 n
C144 C143 C142 120.9(2) n
C144 C143 H14D 119.6 n
C142 C143 H14D 119.6 n
C145 C144 C143 119.1(3) n
C145 C144 H14E 120.4 n
C143 C144 H14E 120.4 n
C144 C145 C146 120.9(3) n
C144 C145 H14F 119.6 n
C146 C145 H14F 119.6 n
C145 C146 C141 119.9(2) n
C145 C146 H14G 120.0 n
C141 C146 H14G 120.0 n
C156 C151 C152 119.05(19) n
C156 C151 N15 121.27(18) n
C152 C151 N15 119.66(19) n
C153 C152 C151 120.1(2) n
C153 C152 H15C 119.9 n
C151 C152 H15C 119.9 n
C152 C153 C154 120.8(2) n
C152 C153 H15D 119.6 n
C154 C153 H15D 119.6 n
C155 C154 C153 119.0(2) n
C155 C154 H15E 120.5 n
C153 C154 H15E 120.5 n
C154 C155 C156 120.8(2) n
C154 C155 H15F 119.6 n
C156 C155 H15F 119.6 n
C155 C156 C151 120.22(19) n
C155 C156 H15G 119.9 n
C151 C156 H15G 119.9 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 1.4665(13) y
P1 N3 1.6374(17) y
P1 N2 1.6444(17) y
P1 N1 1.6973(16) y
P2 O2 1.4787(13) y
P2 N4 1.6359(17) y
P2 N5 1.6530(17) y
P2 N1 1.6866(15) y
N1 C11 1.465(2) n
N2 C21 1.408(2) n
N2 H2A 0.866(9) n
N3 C31 1.416(2) n
N3 H3A 0.868(9) n
N4 C41 1.429(2) n
N4 H4A 0.870(7) n
N5 C51 1.413(2) n
N5 H5A 0.852(9) n
C11 C16 1.381(3) n
C11 C12 1.382(3) n
C12 C13 1.395(3) n
C12 H12A 0.9500 n
C13 C14 1.374(3) n
C13 H13A 0.9500 n
C14 C15 1.369(3) n
C14 H14A 0.9500 n
C15 C16 1.390(3) n
C15 H15A 0.9500 n
C16 H16A 0.9500 n
C21 C26 1.384(3) n
C21 C22 1.392(3) n
C22 C23 1.384(3) n
C22 H22A 0.9500 n
C23 C24 1.375(3) n
C23 H23A 0.9500 n
C24 C25 1.378(3) n
C24 H24A 0.9500 n
C25 C26 1.390(3) n
C25 H25A 0.9500 n
C26 H26A 0.9500 n
C31 C36 1.372(3) n
C31 C32 1.382(3) n
C32 C33 1.383(3) n
C32 H32A 0.9500 n
C33 C34 1.378(3) n
C33 H33A 0.9500 n
C34 C35 1.375(3) n
C34 H34A 0.9500 n
C35 C36 1.382(3) n
C35 H35A 0.9500 n
C36 H36A 0.9500 n
C41 C46 1.383(3) n
C41 C42 1.386(3) n
C42 C43 1.391(3) n
C42 H42A 0.9500 n
C43 C44 1.372(3) n
C43 H43A 0.9500 n
C44 C45 1.385(3) n
C44 H44A 0.9500 n
C45 C46 1.384(3) n
C45 H45A 0.9500 n
C46 H46A 0.9500 n
C51 C56 1.382(3) n
C51 C52 1.387(3) n
C52 C53 1.384(3) n
C52 H52A 0.9500 n
C53 C54 1.361(3) n
C53 H53A 0.9500 n
C54 C55 1.382(3) n
C54 H54A 0.9500 n
C55 C56 1.388(3) n
C55 H55A 0.9500 n
C56 H56A 0.9500 n
P11 O11 1.4775(13) y
P11 N12 1.6368(16) y
P11 N13 1.6522(17) y
P11 N11 1.6888(16) y
P12 O12 1.4672(13) y
P12 N14 1.6404(17) y
P12 N15 1.6451(17) y
P12 N11 1.6944(15) y
N11 C111 1.458(2) n
N12 C121 1.428(2) n
N12 H12B 0.867(9) n
N13 C131 1.416(2) n
N13 H13B 0.860(9) n
N14 C141 1.411(2) n
N14 H14B 0.872(7) n
N15 C151 1.409(2) n
N15 H15B 0.868(9) n
C111 C112 1.378(3) n
C111 C116 1.382(3) n
C112 C113 1.391(3) n
C112 H11A 0.9500 n
C113 C114 1.379(3) n
C113 H11B 0.9500 n
C114 C115 1.383(3) n
C114 H11C 0.9500 n
C115 C116 1.391(3) n
C115 H11D 0.9500 n
C116 H11E 0.9500 n
C121 C122 1.389(3) n
C121 C126 1.390(2) n
C122 C123 1.387(3) n
C122 H12C 0.9500 n
C123 C124 1.373(3) n
C123 H12D 0.9500 n
C124 C125 1.384(3) n
C124 H12E 0.9500 n
C125 C126 1.385(3) n
C125 H12F 0.9500 n
C126 H12G 0.9500 n
C131 C132 1.381(3) n
C131 C136 1.388(3) n
C132 C133 1.384(3) n
C132 H13C 0.9500 n
C133 C134 1.369(3) n
C133 H13D 0.9500 n
C134 C135 1.382(3) n
C134 H13E 0.9500 n
C135 C136 1.381(3) n
C135 H13F 0.9500 n
C136 H13G 0.9500 n
C141 C142 1.384(3) n
C141 C146 1.390(3) n
C142 C143 1.383(3) n
C142 H14C 0.9500 n
C143 C144 1.376(3) n
C143 H14D 0.9500 n
C144 C145 1.372(3) n
C144 H14E 0.9500 n
C145 C146 1.386(3) n
C145 H14F 0.9500 n
C146 H14G 0.9500 n
C151 C156 1.388(3) n
C151 C152 1.391(3) n
C152 C153 1.378(3) n
C152 H15C 0.9500 n
C153 C154 1.385(3) n
C153 H15D 0.9500 n
C154 C155 1.379(3) n
C154 H15E 0.9500 n
C155 C156 1.382(3) n
C155 H15F 0.9500 n
C156 H15G 0.9500 n
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 H2A O11 . 0.866(9) 2.386(14) 3.117(2) 142.4(17) y
N3 H3A O11 . 0.868(9) 1.911(10) 2.769(2) 169.2(18) y
N4 H4A O12 8_765 0.870(7) 2.220(10) 3.032(2) 155.3(17) y
N4 H4A O1 . 0.870(7) 2.455(17) 2.959(2) 117.5(15) y
N5 H5A . . 0.852(9) . . . n
N12 H12B O1 8_755 0.867(9) 2.221(11) 3.044(2) 158.4(17) y
N12 H12B O12 . 0.867(9) 2.471(18) 2.963(2) 116.6(15) y
N13 H13B . . 0.860(9) . . . n
N14 H14B O2 6_657 0.872(7) 2.002(8) 2.856(2) 166.0(18) y
N15 H15B O2 6_657 0.868(9) 2.138(11) 2.962(2) 158.4(18) y
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
_geom_torsion_publ_flag
O2 P2 N1 C11 21.87(16) n
N4 P2 N1 C11 146.60(13) n
N5 P2 N1 C11 -100.16(14) n
O2 P2 N1 P1 -176.79(9) n
N4 P2 N1 P1 -52.06(13) n
N5 P2 N1 P1 61.18(12) n
O1 P1 N1 C11 178.04(13) n
N3 P1 N1 C11 52.30(16) n
N2 P1 N1 C11 -53.94(16) n
O1 P1 N1 P2 17.03(13) n
N3 P1 N1 P2 -108.70(11) n
N2 P1 N1 P2 145.06(11) n
O1 P1 N2 C21 55.5(2) n
N3 P1 N2 C21 -178.12(18) n
N1 P1 N2 C21 -64.6(2) n
O1 P1 N3 C31 -42.3(2) n
N2 P1 N3 C31 -171.27(17) n
N1 P1 N3 C31 78.20(18) n
O2 P2 N4 C41 41.43(18) n
N5 P2 N4 C41 165.65(16) n
N1 P2 N4 C41 -81.78(17) n
O2 P2 N5 C51 44.7(2) n
N4 P2 N5 C51 -78.24(18) n
N1 P2 N5 C51 163.63(16) n
P2 N1 C11 C16 70.9(2) n
P1 N1 C11 C16 -91.6(2) n
P2 N1 C11 C12 -107.44(17) n
P1 N1 C11 C12 89.97(19) n
C16 C11 C12 C13 0.1(3) n
N1 C11 C12 C13 178.48(18) n
C11 C12 C13 C14 -0.7(3) n
C12 C13 C14 C15 0.2(4) n
C13 C14 C15 C16 1.0(4) n
C12 C11 C16 C15 1.0(3) n
N1 C11 C16 C15 -177.35(18) n
C14 C15 C16 C11 -1.5(3) n
P1 N2 C21 C26 4.7(3) n
P1 N2 C21 C22 -174.80(16) n
C26 C21 C22 C23 -0.3(3) n
N2 C21 C22 C23 179.2(2) n
C21 C22 C23 C24 0.4(4) n
C22 C23 C24 C25 0.0(4) n
C23 C24 C25 C26 -0.5(4) n
C22 C21 C26 C25 -0.2(3) n
N2 C21 C26 C25 -179.7(2) n
C24 C25 C26 C21 0.7(4) n
P1 N3 C31 C36 43.0(3) n
P1 N3 C31 C32 -138.28(19) n
C36 C31 C32 C33 0.8(4) n
N3 C31 C32 C33 -178.0(2) n
C31 C32 C33 C34 0.0(4) n
C32 C33 C34 C35 -0.5(5) n
C33 C34 C35 C36 0.3(4) n
C32 C31 C36 C35 -0.9(3) n
N3 C31 C36 C35 177.75(19) n
C34 C35 C36 C31 0.4(4) n
P2 N4 C41 C46 140.39(17) n
P2 N4 C41 C42 -42.1(3) n
C46 C41 C42 C43 -2.3(3) n
N4 C41 C42 C43 -179.86(19) n
C41 C42 C43 C44 1.8(3) n
C42 C43 C44 C45 0.2(4) n
C43 C44 C45 C46 -1.7(4) n
C42 C41 C46 C45 0.9(3) n
N4 C41 C46 C45 178.47(19) n
C44 C45 C46 C41 1.2(4) n
P2 N5 C51 C56 -165.66(17) n
P2 N5 C51 C52 12.6(3) n
C56 C51 C52 C53 -1.1(3) n
N5 C51 C52 C53 -179.32(19) n
C51 C52 C53 C54 0.1(3) n
C52 C53 C54 C55 0.4(4) n
C53 C54 C55 C56 0.1(4) n
C52 C51 C56 C55 1.6(3) n
N5 C51 C56 C55 179.9(2) n
C54 C55 C56 C51 -1.1(4) n
O11 P11 N11 C111 -23.10(15) n
N12 P11 N11 C111 -147.51(13) n
N13 P11 N11 C111 99.21(14) n
O11 P11 N11 P12 171.23(10) n
N12 P11 N11 P12 46.82(13) n
N13 P11 N11 P12 -66.47(12) n
O12 P12 N11 C111 -176.42(13) n
N14 P12 N11 C111 -50.77(15) n
N15 P12 N11 C111 56.30(15) n
O12 P12 N11 P11 -11.10(13) n
N14 P12 N11 P11 114.55(11) n
N15 P12 N11 P11 -138.39(11) n
O11 P11 N12 C121 -37.91(18) n
N13 P11 N12 C121 -162.60(16) n
N11 P11 N12 C121 85.48(17) n
O11 P11 N13 C131 -34.9(2) n
N12 P11 N13 C131 87.78(18) n
N11 P11 N13 C131 -153.80(16) n
O12 P12 N14 C141 47.0(2) n
N15 P12 N14 C141 175.52(17) n
N11 P12 N14 C141 -73.25(18) n
O12 P12 N15 C151 -66.66(19) n
N14 P12 N15 C151 166.65(17) n
N11 P12 N15 C151 53.16(18) n
P11 N11 C111 C112 103.13(18) n
P12 N11 C111 C112 -90.05(19) n
P11 N11 C111 C116 -75.1(2) n
P12 N11 C111 C116 91.74(19) n
C116 C111 C112 C113 0.3(3) n
N11 C111 C112 C113 -177.92(18) n
C111 C112 C113 C114 0.2(3) n
C112 C113 C114 C115 -0.1(3) n
C113 C114 C115 C116 -0.5(3) n
C112 C111 C116 C115 -0.9(3) n
N11 C111 C116 C115 177.32(18) n
C114 C115 C116 C111 1.0(3) n
P11 N12 C121 C122 32.5(3) n
P11 N12 C121 C126 -149.86(15) n
C126 C121 C122 C123 0.9(3) n
N12 C121 C122 C123 178.54(18) n
C121 C122 C123 C124 -1.1(3) n
C122 C123 C124 C125 0.3(3) n
C123 C124 C125 C126 0.8(3) n
C124 C125 C126 C121 -0.9(3) n
C122 C121 C126 C125 0.1(3) n
N12 C121 C126 C125 -177.63(18) n
P11 N13 C131 C132 -25.2(3) n
P11 N13 C131 C136 153.17(16) n
C136 C131 C132 C133 0.7(3) n
N13 C131 C132 C133 179.1(2) n
C131 C132 C133 C134 0.0(4) n
C132 C133 C134 C135 -0.4(4) n
C133 C134 C135 C136 -0.1(4) n
C134 C135 C136 C131 0.9(3) n
C132 C131 C136 C135 -1.2(3) n
N13 C131 C136 C135 -179.58(19) n
P12 N14 C141 C142 -33.7(3) n
P12 N14 C141 C146 147.07(19) n
C146 C141 C142 C143 -2.0(3) n
N14 C141 C142 C143 178.8(2) n
C141 C142 C143 C144 0.6(4) n
C142 C143 C144 C145 1.4(5) n
C143 C144 C145 C146 -1.9(5) n
C144 C145 C146 C141 0.5(5) n
C142 C141 C146 C145 1.5(4) n
N14 C141 C146 C145 -179.3(2) n
P12 N15 C151 C156 19.9(3) n
P12 N15 C151 C152 -158.11(16) n
C156 C151 C152 C153 -1.0(3) n
N15 C151 C152 C153 177.1(2) n
C151 C152 C153 C154 0.3(4) n
C152 C153 C154 C155 0.2(4) n
C153 C154 C155 C156 -0.2(3) n
C154 C155 C156 C151 -0.5(3) n
C152 C151 C156 C155 1.0(3) n
N15 C151 C156 C155 -176.99(18) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24738745
