#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012603.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_7012603
loop_
_publ_author_name
'Bickley, Jamie F.'
'Bonar-Law, Richard'
'Lawson, Gavin T.'
'Richards, Philip I.'
'Rivals, Frederic'
'Steiner, Alexander'
'Zacchini, Stefano'
_publ_section_title
;
 Supramolecular variations on a molecular theme: the structural
 diversity of phosphazenes (RNH)6P3N3 in the solid state
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1235
_journal_paper_doi               10.1039/b212308h
_journal_year                    2003
_chemical_formula_sum            'C18 H48 N9 P3'
_chemical_formula_weight         483.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.105(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   42.210(5)
_cell_length_b                   11.3419(12)
_cell_length_c                   23.092(3)
_cell_measurement_temperature    150(2)
_cell_volume                     11053(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28263
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     1694
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                5828
_reflns_number_total             9739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P9
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
P11 P 0.04657(2) 0.55408(10) 0.29227(5) 0.0563(3) Uani 1 1 d . . .
N11 N 0.07981(7) 0.5466(3) 0.32559(14) 0.0578(9) Uani 1 1 d . . .
P12 P 0.11249(2) 0.51908(11) 0.29323(5) 0.0605(4) Uani 1 1 d . . .
N12 N 0.10984(7) 0.5115(3) 0.22434(15) 0.0619(10) Uani 1 1 d . . .
P13 P 0.07719(2) 0.47674(10) 0.19233(5) 0.0551(3) Uani 1 1 d . B .
N13 N 0.04600(7) 0.5082(3) 0.22685(15) 0.0625(10) Uani 1 1 d . . .
N110 N 0.02071(8) 0.4900(3) 0.33411(17) 0.0632(10) Uani 1 1 d D . .
H110 H 0.0023(7) 0.496(4) 0.3181(19) 0.076 Uiso 1 1 d D . .
C111 C 0.02671(10) 0.3832(4) 0.36734(18) 0.0631(11) Uani 1 1 d DU . .
H11A H 0.0498 0.3690 0.3699 0.076 Uiso 1 1 calc R . .
H11B H 0.0168 0.3154 0.3469 0.076 Uiso 1 1 calc R . .
C112 C 0.01373(12) 0.3908(4) 0.4279(2) 0.0767(13) Uani 1 1 d DU . .
H11C H 0.0248 0.4547 0.4494 0.092 Uiso 1 1 calc R . .
H11D H -0.0091 0.4109 0.4255 0.092 Uiso 1 1 calc R . .
C113 C 0.01785(14) 0.2767(5) 0.4607(2) 0.1010(18) Uani 1 1 d DU . .
H11E H 0.0090 0.2851 0.4994 0.152 Uiso 1 1 calc R . .
H11F H 0.0404 0.2577 0.4642 0.152 Uiso 1 1 calc R . .
H11G H 0.0068 0.2133 0.4398 0.152 Uiso 1 1 calc R . .
N120 N 0.12518(8) 0.3921(3) 0.32090(17) 0.0670(10) Uani 1 1 d D . .
H120 H 0.1206(11) 0.393(4) 0.3559(10) 0.080 Uiso 1 1 d D . .
C121 C 0.15721(11) 0.3515(5) 0.3092(2) 0.0876(15) Uani 1 1 d DU . .
H12A H 0.1719 0.3833 0.3392 0.105 Uiso 1 1 calc R . .
H12B H 0.1638 0.3834 0.2713 0.105 Uiso 1 1 calc R . .
C122 C 0.16011(12) 0.2204(5) 0.3080(3) 0.0988(17) Uani 1 1 d DU . .
H12C H 0.1473 0.1889 0.2752 0.119 Uiso 1 1 calc R . .
H12D H 0.1516 0.1875 0.3443 0.119 Uiso 1 1 calc R . .
C123 C 0.19414(14) 0.1814(7) 0.3019(3) 0.132(3) Uani 1 1 d DU . .
H12E H 0.1951 0.0951 0.3007 0.198 Uiso 1 1 calc R . .
H12F H 0.2068 0.2102 0.3350 0.198 Uiso 1 1 calc R . .
H12G H 0.2026 0.2135 0.2660 0.198 Uiso 1 1 calc R . .
N130 N 0.08078(8) 0.3354(3) 0.17724(17) 0.0692(11) Uani 1 1 d D . .
H130 H 0.1003 0.3094 0.1733 0.083 Uiso 1 1 calc RD A 1
C131 C 0.05678(17) 0.2519(7) 0.1700(3) 0.072(2) Uani 0.590(6) 1 d PDU B 1
H13A H 0.0663 0.1820 0.1514 0.086 Uiso 0.590(6) 1 calc PR B 1
H13B H 0.0411 0.2849 0.1419 0.086 Uiso 0.590(6) 1 calc PR B 1
C132 C 0.0388(2) 0.2088(8) 0.2209(4) 0.074(2) Uani 0.590(6) 1 d PDU B 1
H13C H 0.0214 0.1574 0.2067 0.088 Uiso 0.590(6) 1 calc PR B 1
H13D H 0.0291 0.2775 0.2402 0.088 Uiso 0.590(6) 1 calc PR B 1
C133 C 0.0586(3) 0.1402(11) 0.2661(5) 0.101(3) Uani 0.590(6) 1 d PDU B 1
H13E H 0.0451 0.1171 0.2983 0.151 Uiso 0.590(6) 1 calc PR B 1
H13F H 0.0759 0.1902 0.2807 0.151 Uiso 0.590(6) 1 calc PR B 1
H13G H 0.0674 0.0694 0.2481 0.151 Uiso 0.590(6) 1 calc PR B 1
C331 C 0.0855(2) 0.2405(9) 0.2118(5) 0.067(3) Uani 0.410(6) 1 d PDU B 2
H33A H 0.1015 0.2626 0.2418 0.080 Uiso 0.410(6) 1 calc PR B 2
H33B H 0.0951 0.1777 0.1880 0.080 Uiso 0.410(6) 1 calc PR B 2
C332 C 0.0575(4) 0.1875(13) 0.2423(6) 0.078(3) Uani 0.410(6) 1 d PDU B 2
H33C H 0.0449 0.2503 0.2607 0.094 Uiso 0.410(6) 1 calc PR B 2
H33D H 0.0650 0.1321 0.2728 0.094 Uiso 0.410(6) 1 calc PR B 2
C333 C 0.0376(3) 0.1228(14) 0.1975(7) 0.106(5) Uani 0.410(6) 1 d PDU B 2
H33E H 0.0191 0.0883 0.2160 0.159 Uiso 0.410(6) 1 calc PR B 2
H33F H 0.0502 0.0601 0.1800 0.159 Uiso 0.410(6) 1 calc PR B 2
H33G H 0.0305 0.1782 0.1673 0.159 Uiso 0.410(6) 1 calc PR B 2
N140 N 0.03257(9) 0.6903(3) 0.28808(16) 0.0637(10) Uani 1 1 d D F .
H140 H 0.034(2) 0.736(8) 0.260(3) 0.076 Uiso 0.50 1 d PD C 1
H340 H 0.0464(15) 0.723(8) 0.268(4) 0.076 Uiso 0.50 1 d PD D 2
C141 C 0.03092(11) 0.7631(4) 0.34082(19) 0.0700(12) Uani 1 1 d DU . .
H14A H 0.0503 0.7515 0.3649 0.084 Uiso 1 1 calc R E 1
H14B H 0.0125 0.7389 0.3638 0.084 Uiso 1 1 calc R E 1
C142 C 0.0279(4) 0.8893(8) 0.3243(5) 0.077(3) Uani 0.541(19) 1 d PDU F 1
H14C H 0.0082 0.8994 0.3008 0.092 Uiso 0.541(19) 1 calc PR F 1
H14D H 0.0459 0.9105 0.2995 0.092 Uiso 0.541(19) 1 calc PR F 1
C143 C 0.0271(4) 0.9750(12) 0.3753(7) 0.102(4) Uani 0.541(19) 1 d PDU F 1
H14E H 0.0255 1.0559 0.3608 0.153 Uiso 0.541(19) 1 calc PR F 1
H14F H 0.0466 0.9666 0.3987 0.153 Uiso 0.541(19) 1 calc PR F 1
H14G H 0.0088 0.9574 0.3992 0.153 Uiso 0.541(19) 1 calc PR F 1
C342 C 0.0121(4) 0.8732(11) 0.3353(6) 0.082(3) Uani 0.459(19) 1 d PDU F 2
H34A H -0.0102 0.8528 0.3251 0.098 Uiso 0.459(19) 1 calc PR F 2
H34B H 0.0205 0.9214 0.3034 0.098 Uiso 0.459(19) 1 calc PR F 2
C343 C 0.0127(5) 0.9469(14) 0.3918(7) 0.101(5) Uani 0.459(19) 1 d PDU F 2
H34C H 0.0003 1.0190 0.3859 0.152 Uiso 0.459(19) 1 calc PR F 2
H34D H 0.0347 0.9677 0.4019 0.152 Uiso 0.459(19) 1 calc PR F 2
H34E H 0.0037 0.9006 0.4232 0.152 Uiso 0.459(19) 1 calc PR F 2
N150 N 0.14080(8) 0.6132(4) 0.30846(17) 0.0714(11) Uani 1 1 d D H .
H150 H 0.1442(11) 0.617(4) 0.3447(10) 0.086 Uiso 1 1 d D . .
C151 C 0.14284(11) 0.7274(4) 0.2838(2) 0.0821(14) Uani 1 1 d DU . .
H15A H 0.1365 0.7240 0.2423 0.099 Uiso 1 1 calc R G 1
H15B H 0.1650 0.7557 0.2864 0.099 Uiso 1 1 calc R G 1
C152 C 0.1215(2) 0.8124(7) 0.3152(4) 0.084(2) Uani 0.709(9) 1 d PDU H 1
H15C H 0.0992 0.7867 0.3114 0.100 Uiso 0.709(9) 1 calc PR H 1
H15D H 0.1274 0.8151 0.3568 0.100 Uiso 0.709(9) 1 calc PR H 1
C153 C 0.1256(2) 0.9319(6) 0.2883(4) 0.103(3) Uani 0.709(9) 1 d PDU H 1
H15E H 0.1121 0.9891 0.3080 0.154 Uiso 0.709(9) 1 calc PR H 1
H15F H 0.1194 0.9284 0.2472 0.154 Uiso 0.709(9) 1 calc PR H 1
H15G H 0.1478 0.9562 0.2921 0.154 Uiso 0.709(9) 1 calc PR H 1
C352 C 0.1188(5) 0.8266(18) 0.2869(9) 0.084(4) Uani 0.291(9) 1 d PDU H 2
H35A H 0.1219 0.8833 0.2549 0.100 Uiso 0.291(9) 1 calc PR H 2
H35B H 0.0970 0.7946 0.2836 0.100 Uiso 0.291(9) 1 calc PR H 2
C353 C 0.1236(4) 0.8874(17) 0.3446(8) 0.086(5) Uani 0.291(9) 1 d PDU H 2
H35C H 0.1082 0.9517 0.3481 0.129 Uiso 0.291(9) 1 calc PR H 2
H35D H 0.1451 0.9194 0.3473 0.129 Uiso 0.291(9) 1 calc PR H 2
H35E H 0.1205 0.8305 0.3760 0.129 Uiso 0.291(9) 1 calc PR H 2
N160 N 0.07238(8) 0.5297(3) 0.12750(16) 0.0665(10) Uani 1 1 d D . .
H160 H 0.0854(9) 0.506(4) 0.1037(16) 0.080 Uiso 1 1 d D . .
C161 C 0.0609(2) 0.6497(6) 0.1210(4) 0.079(2) Uani 0.750(9) 1 d PDU B 1
H16A H 0.0437 0.6630 0.1487 0.095 Uiso 0.750(9) 1 calc PR B 1
H16B H 0.0518 0.6594 0.0814 0.095 Uiso 0.750(9) 1 calc PR B 1
C162 C 0.0862(2) 0.7419(7) 0.1309(5) 0.111(3) Uani 0.750(9) 1 d PDU B 1
H16C H 0.1032 0.7326 0.1023 0.133 Uiso 0.750(9) 1 calc PR B 1
H16D H 0.0957 0.7337 0.1702 0.133 Uiso 0.750(9) 1 calc PR B 1
C163 C 0.0706(3) 0.8626(8) 0.1241(5) 0.145(4) Uani 0.750(9) 1 d PDU B 1
H16E H 0.0866 0.9244 0.1300 0.217 Uiso 0.750(9) 1 calc PR B 1
H16F H 0.0540 0.8712 0.1529 0.217 Uiso 0.750(9) 1 calc PR B 1
H16G H 0.0613 0.8696 0.0851 0.217 Uiso 0.750(9) 1 calc PR B 1
C361 C 0.0541(6) 0.6251(16) 0.1002(13) 0.082(5) Uani 0.250(9) 1 d PDU B 2
H36A H 0.0357 0.6417 0.1247 0.099 Uiso 0.250(9) 1 calc PR B 2
H36B H 0.0457 0.5957 0.0625 0.099 Uiso 0.250(9) 1 calc PR B 2
C362 C 0.0707(6) 0.7388(16) 0.0895(9) 0.098(4) Uani 0.250(9) 1 d PDU B 2
H36C H 0.0564 0.7942 0.0685 0.117 Uiso 0.250(9) 1 calc PR B 2
H36D H 0.0896 0.7255 0.0657 0.117 Uiso 0.250(9) 1 calc PR B 2
C363 C 0.0802(8) 0.789(3) 0.1479(12) 0.113(7) Uani 0.250(9) 1 d PDU B 2
H36E H 0.0908 0.8652 0.1425 0.170 Uiso 0.250(9) 1 calc PR B 2
H36F H 0.0948 0.7345 0.1678 0.170 Uiso 0.250(9) 1 calc PR B 2
H36G H 0.0613 0.8003 0.1712 0.170 Uiso 0.250(9) 1 calc PR B 2
P21 P 0.31633(3) -0.09824(12) 0.52918(5) 0.0654(4) Uani 1 1 d . I .
N21 N 0.31393(8) -0.0984(4) 0.46044(15) 0.0712(11) Uani 1 1 d . . .
P22 P 0.34451(3) -0.08170(12) 0.42185(5) 0.0642(4) Uani 1 1 d . J .
N22 N 0.37454(8) -0.0240(3) 0.45368(15) 0.0622(9) Uani 1 1 d . . .
P23 P 0.37825(3) -0.00954(11) 0.52197(5) 0.0638(4) Uani 1 1 d . K .
N23 N 0.34752(8) -0.0443(3) 0.55796(15) 0.0668(10) Uani 1 1 d . . .
N210 N 0.28388(10) -0.0343(4) 0.5495(2) 0.0885(14) Uani 1 1 d D . .
H210 H 0.2741(13) 0.008(5) 0.522(2) 0.106 Uiso 1 1 d D . .
C211 C 0.2752(2) -0.0206(12) 0.6050(4) 0.099(3) Uani 0.50 1 d PDU I 1
H21A H 0.2901 0.0366 0.6231 0.118 Uiso 0.50 1 calc PR I 1
H21B H 0.2789 -0.0971 0.6248 0.118 Uiso 0.50 1 calc PR I 1
C212 C 0.2441(3) 0.0166(15) 0.6182(5) 0.138(4) Uani 0.50 1 d PDU I 1
H21C H 0.2290 -0.0448 0.6047 0.165 Uiso 0.50 1 calc PR I 1
H21D H 0.2394 0.0894 0.5960 0.165 Uiso 0.50 1 calc PR I 1
C213 C 0.2383(4) 0.0407(16) 0.6821(6) 0.159(6) Uani 0.50 1 d PDU I 1
H21E H 0.2162 0.0646 0.6870 0.239 Uiso 0.50 1 calc PR I 1
H21F H 0.2524 0.1040 0.6956 0.239 Uiso 0.50 1 calc PR I 1
H21G H 0.2426 -0.0310 0.7046 0.239 Uiso 0.50 1 calc PR I 1
C411 C 0.2771(3) 0.0920(10) 0.5318(6) 0.110(4) Uani 0.50 1 d PDU I -2
H41A H 0.2898 0.1458 0.5568 0.132 Uiso 0.50 1 calc PR I -2
H41B H 0.2837 0.1039 0.4913 0.132 Uiso 0.50 1 calc PR I -2
C412 C 0.2439(3) 0.1216(11) 0.5365(6) 0.121(4) Uani 0.50 1 d PDU I -2
H41C H 0.2381 0.1223 0.5778 0.146 Uiso 0.50 1 calc PR I -2
H41D H 0.2309 0.0603 0.5167 0.146 Uiso 0.50 1 calc PR I -2
C413 C 0.2361(3) 0.2407(12) 0.5100(7) 0.142(5) Uani 0.50 1 d PDU I -2
H41E H 0.2136 0.2581 0.5150 0.213 Uiso 0.50 1 calc PR I -2
H41F H 0.2408 0.2393 0.4686 0.213 Uiso 0.50 1 calc PR I -2
H41G H 0.2490 0.3017 0.5292 0.213 Uiso 0.50 1 calc PR I -2
N220 N 0.33332(9) -0.0086(4) 0.36312(18) 0.0830(13) Uani 1 1 d D . .
H220 H 0.3480(10) -0.006(4) 0.3371(18) 0.100 Uiso 1 1 d D . .
C221 C 0.3143(4) 0.0976(13) 0.3626(8) 0.094(3) Uani 0.593(9) 1 d PDU J 1
H22A H 0.3285 0.1669 0.3664 0.112 Uiso 0.593(9) 1 calc PR J 1
H22B H 0.3003 0.0970 0.3965 0.112 Uiso 0.593(9) 1 calc PR J 1
C222 C 0.2941(2) 0.1105(11) 0.3077(5) 0.089(3) Uani 0.593(9) 1 d PDU J 1
H22C H 0.3072 0.0984 0.2732 0.106 Uiso 0.593(9) 1 calc PR J 1
H22D H 0.2769 0.0510 0.3072 0.106 Uiso 0.593(9) 1 calc PR J 1
C223 C 0.2803(3) 0.2320(12) 0.3072(6) 0.156(5) Uani 0.593(9) 1 d PDU J 1
H22E H 0.2676 0.2433 0.2716 0.234 Uiso 0.593(9) 1 calc PR J 1
H22F H 0.2975 0.2902 0.3086 0.234 Uiso 0.593(9) 1 calc PR J 1
H22G H 0.2669 0.2423 0.3409 0.234 Uiso 0.593(9) 1 calc PR J 1
C421 C 0.3204(5) 0.1112(16) 0.3720(13) 0.098(4) Uani 0.407(9) 1 d PDU J 2
H42A H 0.3328 0.1685 0.3494 0.117 Uiso 0.407(9) 1 calc PR J 2
H42B H 0.3226 0.1325 0.4134 0.117 Uiso 0.407(9) 1 calc PR J 2
C422 C 0.2859(3) 0.1190(14) 0.3534(7) 0.106(3) Uani 0.407(9) 1 d PDU J 2
H42C H 0.2729 0.0714 0.3801 0.128 Uiso 0.407(9) 1 calc PR J 2
H42D H 0.2787 0.2019 0.3560 0.128 Uiso 0.407(9) 1 calc PR J 2
C423 C 0.2808(5) 0.075(2) 0.2922(8) 0.133(6) Uani 0.407(9) 1 d PDU J 2
H42E H 0.2582 0.0815 0.2814 0.199 Uiso 0.407(9) 1 calc PR J 2
H42F H 0.2874 -0.0074 0.2897 0.199 Uiso 0.407(9) 1 calc PR J 2
H42G H 0.2933 0.1230 0.2657 0.199 Uiso 0.407(9) 1 calc PR J 2
N230 N 0.38699(10) 0.1275(4) 0.54177(19) 0.0835(13) Uani 1 1 d D . .
H230 H 0.4055(8) 0.147(5) 0.529(2) 0.100 Uiso 1 1 d D . .
C231 C 0.3621(3) 0.2167(9) 0.5257(8) 0.087(3) Uani 0.66(2) 1 d PDU K 1
H23A H 0.3431 0.2037 0.5495 0.105 Uiso 0.66(2) 1 calc PR K 1
H23B H 0.3557 0.2060 0.4845 0.105 Uiso 0.66(2) 1 calc PR K 1
C232 C 0.3741(3) 0.3427(8) 0.5349(6) 0.095(3) Uani 0.66(2) 1 d PDU K 1
H23C H 0.3910 0.3595 0.5069 0.114 Uiso 0.66(2) 1 calc PR K 1
H23D H 0.3834 0.3500 0.5744 0.114 Uiso 0.66(2) 1 calc PR K 1
C233 C 0.3475(4) 0.4335(10) 0.5269(7) 0.130(5) Uani 0.66(2) 1 d PDU K 1
H23E H 0.3561 0.5130 0.5324 0.195 Uiso 0.66(2) 1 calc PR K 1
H23F H 0.3311 0.4190 0.5555 0.195 Uiso 0.66(2) 1 calc PR K 1
H23G H 0.3382 0.4265 0.4878 0.195 Uiso 0.66(2) 1 calc PR K 1
C431 C 0.3675(7) 0.2318(17) 0.5374(18) 0.096(4) Uani 0.34(2) 1 d PDU K 2
H43A H 0.3477 0.2199 0.5590 0.115 Uiso 0.34(2) 1 calc PR K 2
H43B H 0.3617 0.2470 0.4963 0.115 Uiso 0.34(2) 1 calc PR K 2
C432 C 0.3859(6) 0.3385(16) 0.5628(12) 0.097(4) Uani 0.34(2) 1 d PDU K 2
H43C H 0.3919 0.3247 0.6039 0.116 Uiso 0.34(2) 1 calc PR K 2
H43D H 0.4053 0.3541 0.5406 0.116 Uiso 0.34(2) 1 calc PR K 2
C433 C 0.3627(7) 0.4395(17) 0.5570(13) 0.120(6) Uani 0.34(2) 1 d PDU K 2
H43E H 0.3720 0.5105 0.5745 0.181 Uiso 0.34(2) 1 calc PR K 2
H43F H 0.3431 0.4194 0.5769 0.181 Uiso 0.34(2) 1 calc PR K 2
H43G H 0.3580 0.4540 0.5159 0.181 Uiso 0.34(2) 1 calc PR K 2
N240 N 0.31246(9) -0.2275(4) 0.56046(17) 0.0752(11) Uani 1 1 d D . .
H240 H 0.3305(8) -0.261(4) 0.568(2) 0.090 Uiso 1 1 d D . .
C241 C 0.28748(16) -0.3100(6) 0.5449(3) 0.121(2) Uani 1 1 d DU I .
H24A H 0.2948 -0.3623 0.5137 0.145 Uiso 1 1 calc R . .
H24B H 0.2688 -0.2658 0.5300 0.145 Uiso 1 1 calc R . .
C242 C 0.2779(2) -0.3845(8) 0.5965(3) 0.157(3) Uani 1 1 d DU . .
H24C H 0.2615 -0.4414 0.5830 0.189 Uiso 1 1 calc R I .
H24D H 0.2965 -0.4305 0.6098 0.189 Uiso 1 1 calc R . .
C243 C 0.26512(19) -0.3189(9) 0.6477(4) 0.188(4) Uani 1 1 d DU I .
H24E H 0.2596 -0.3752 0.6780 0.281 Uiso 1 1 calc R . .
H24F H 0.2462 -0.2744 0.6356 0.281 Uiso 1 1 calc R . .
H24G H 0.2813 -0.2642 0.6627 0.281 Uiso 1 1 calc R . .
N250 N 0.35680(8) -0.2088(4) 0.39726(16) 0.0672(10) Uani 1 1 d D . .
H250 H 0.3748(7) -0.195(4) 0.3844(19) 0.081 Uiso 1 1 d D . .
C251 C 0.33511(14) -0.2846(5) 0.3635(3) 0.1051(18) Uani 1 1 d DU J .
H25A H 0.3299 -0.2458 0.3261 0.126 Uiso 1 1 calc R L 1
H25B H 0.3152 -0.2947 0.3848 0.126 Uiso 1 1 calc R L 1
C252 C 0.3498(5) -0.4074(11) 0.3516(7) 0.117(4) Uani 0.410(11) 1 d PDU J 1
H25C H 0.3375 -0.4458 0.3199 0.140 Uiso 0.410(11) 1 calc PR J 1
H25D H 0.3717 -0.3965 0.3383 0.140 Uiso 0.410(11) 1 calc PR J 1
C253 C 0.3504(5) -0.4859(14) 0.4021(7) 0.128(6) Uani 0.410(11) 1 d PDU J 1
H25E H 0.3597 -0.5618 0.3913 0.192 Uiso 0.410(11) 1 calc PR J 1
H25F H 0.3287 -0.4983 0.4153 0.192 Uiso 0.410(11) 1 calc PR J 1
H25G H 0.3631 -0.4501 0.4333 0.192 Uiso 0.410(11) 1 calc PR J 1
C452 C 0.3410(4) -0.4088(10) 0.3775(6) 0.132(4) Uani 0.590(11) 1 d PDU J 2
H45A H 0.3636 -0.4260 0.3704 0.159 Uiso 0.590(11) 1 calc PR J 2
H45B H 0.3375 -0.4203 0.4194 0.159 Uiso 0.590(11) 1 calc PR J 2
C453 C 0.3219(4) -0.4942(11) 0.3458(6) 0.168(6) Uani 0.590(11) 1 d PDU J 2
H45C H 0.3286 -0.5741 0.3567 0.253 Uiso 0.590(11) 1 calc PR J 2
H45D H 0.3247 -0.4831 0.3041 0.253 Uiso 0.590(11) 1 calc PR J 2
H45E H 0.2996 -0.4832 0.3550 0.253 Uiso 0.590(11) 1 calc PR J 2
N260 N 0.41084(9) -0.0754(4) 0.54302(16) 0.0695(11) Uani 1 1 d D . .
H260 H 0.4133(11) -0.085(4) 0.5800(12) 0.083 Uiso 1 1 d D . .
C261 C 0.42649(12) -0.1693(4) 0.5100(2) 0.0829(14) Uani 1 1 d DU K .
H26A H 0.4263 -0.1481 0.4684 0.100 Uiso 1 1 calc R . .
H26B H 0.4489 -0.1760 0.5232 0.100 Uiso 1 1 calc R . .
C262 C 0.41066(12) -0.2829(5) 0.5174(2) 0.0936(16) Uani 1 1 d DU . .
H26C H 0.3883 -0.2774 0.5038 0.112 Uiso 1 1 calc R K .
H26D H 0.4109 -0.3052 0.5589 0.112 Uiso 1 1 calc R . .
C263 C 0.42903(16) -0.3798(5) 0.4806(3) 0.113(2) Uani 1 1 d DU K .
H26E H 0.4188 -0.4567 0.4852 0.169 Uiso 1 1 calc R . .
H26F H 0.4511 -0.3848 0.4944 0.169 Uiso 1 1 calc R . .
H26G H 0.4285 -0.3574 0.4396 0.169 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 P11 N13 115.95(17) . . ?
N11 P11 N110 106.4(2) . . ?
N13 P11 N110 114.47(18) . . ?
N11 P11 N140 112.86(19) . . ?
N13 P11 N140 104.5(2) . . ?
N110 P11 N140 101.96(18) . . ?
P11 N11 P12 122.8(2) . . ?
N12 P12 N11 115.38(18) . . ?
N12 P12 N150 106.66(19) . . ?
N11 P12 N150 113.70(18) . . ?
N12 P12 N120 110.67(19) . . ?
N11 P12 N120 105.21(19) . . ?
N150 P12 N120 104.7(2) . . ?
P12 N12 P13 121.1(2) . . ?
N13 P13 N12 115.24(17) . . ?
N13 P13 N160 106.79(19) . . ?
N12 P13 N160 115.23(19) . . ?
N13 P13 N130 113.82(18) . . ?
N12 P13 N130 104.79(19) . . ?
N160 P13 N130 100.1(2) . . ?
P13 N13 P11 123.3(2) . . ?
C111 N110 P11 124.7(3) . . ?
N110 C111 C112 112.2(4) . . ?
C113 C112 C111 112.0(4) . . ?
C121 N120 P12 119.7(3) . . ?
N120 C121 C122 113.2(4) . . ?
C121 C122 C123 111.8(5) . . ?
C331 N130 C131 68.2(6) . . ?
C331 N130 P13 131.5(5) . . ?
C131 N130 P13 128.0(4) . . ?
N130 C131 C132 120.4(6) . . ?
C131 C132 C133 115.0(8) . . ?
N130 C331 C332 118.9(10) . . ?
C331 C332 C333 107.7(11) . . ?
C141 N140 P11 119.8(3) . . ?
N140 C141 C142 109.4(6) . . ?
N140 C141 C342 115.7(6) . . ?
C142 C141 C342 28.9(5) . . ?
C141 C142 C143 114.7(9) . . ?
C141 C342 C343 112.4(11) . . ?
C151 N150 P12 124.0(4) . . ?
N150 C151 C152 110.3(5) . . ?
N150 C151 C352 127.7(11) . . ?
C152 C151 C352 25.9(7) . . ?
C153 C152 C151 107.6(7) . . ?
C353 C352 C151 107.6(13) . . ?
C161 N160 C361 24.6(10) . . ?
C161 N160 P13 118.6(4) . . ?
C361 N160 P13 136.6(13) . . ?
N160 C161 C162 113.5(6) . . ?
C161 C162 C163 107.6(8) . . ?
N160 C361 C362 117.7(17) . . ?
C361 C362 C363 107.3(18) . . ?
N23 P21 N21 117.09(18) . . ?
N23 P21 N210 113.8(2) . . ?
N21 P21 N210 104.5(2) . . ?
N23 P21 N240 104.4(2) . . ?
N21 P21 N240 115.6(2) . . ?
N210 P21 N240 100.4(2) . . ?
P21 N21 P22 121.5(2) . . ?
N21 P22 N22 115.88(19) . . ?
N21 P22 N250 110.8(2) . . ?
N22 P22 N250 105.46(18) . . ?
N21 P22 N220 107.30(19) . . ?
N22 P22 N220 112.7(2) . . ?
N250 P22 N220 104.2(2) . . ?
P23 N22 P22 124.2(2) . . ?
N22 P23 N23 115.04(19) . . ?
N22 P23 N260 108.35(18) . . ?
N23 P23 N260 114.8(2) . . ?
N22 P23 N230 112.8(2) . . ?
N23 P23 N230 105.38(19) . . ?
N260 P23 N230 99.5(2) . . ?
P21 N23 P23 123.4(2) . . ?
C211 N210 C411 95.4(8) . . ?
C211 N210 P21 124.7(5) . . ?
C411 N210 P21 120.0(5) . . ?
N210 C211 C212 120.5(8) . . ?
C211 C212 C213 115.4(11) . . ?
C412 C411 N210 112.1(9) . . ?
C411 C412 C413 112.2(10) . . ?
C221 N220 C421 14.3(10) . . ?
C221 N220 P22 125.0(8) . . ?
C421 N220 P22 116.6(12) . . ?
N220 C221 C222 112.8(10) . . ?
C223 C222 C221 107.8(10) . . ?
N220 C421 C422 111.8(13) . . ?
C423 C422 C421 111.4(15) . . ?
C431 N230 C231 15.1(13) . . ?
C431 N230 P23 128.7(11) . . ?
C231 N230 P23 114.3(6) . . ?
N230 C231 C232 111.4(9) . . ?
C231 C232 C233 111.7(8) . . ?
N230 C431 C432 109.5(15) . . ?
C433 C432 C431 103.9(14) . . ?
C241 N240 P21 123.0(3) . . ?
N240 C241 C242 111.7(5) . . ?
C243 C242 C241 116.4(8) . . ?
C251 N250 P22 120.1(3) . . ?
C452 C251 N250 110.1(7) . . ?
C452 C251 C252 26.9(8) . . ?
N250 C251 C252 111.9(9) . . ?
C253 C252 C251 114.0(13) . . ?
C453 C452 C251 116.1(11) . . ?
C261 N260 P23 124.1(3) . . ?
C262 C261 N260 111.4(4) . . ?
C261 C262 C263 108.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P11 N11 1.589(3) . ?
P11 N13 1.598(3) . ?
P11 N110 1.641(3) . ?
P11 N140 1.656(4) . ?
N11 P12 1.612(3) . ?
P12 N12 1.595(4) . ?
P12 N150 1.636(4) . ?
P12 N120 1.660(4) . ?
N12 P13 1.600(3) . ?
P13 N13 1.593(3) . ?
P13 N160 1.622(4) . ?
P13 N130 1.648(4) . ?
N110 C111 1.453(5) . ?
C111 C112 1.514(5) . ?
C112 C113 1.507(7) . ?
N120 C121 1.459(5) . ?
C121 C122 1.492(7) . ?
C122 C123 1.512(6) . ?
N130 C331 1.353(9) . ?
N130 C131 1.394(7) . ?
C131 C132 1.494(9) . ?
C132 C133 1.536(11) . ?
C331 C332 1.511(12) . ?
C332 C333 1.512(14) . ?
N140 C141 1.474(5) . ?
C141 C142 1.487(10) . ?
C141 C342 1.485(11) . ?
C142 C143 1.528(11) . ?
C342 C343 1.549(12) . ?
N150 C151 1.419(6) . ?
C151 C152 1.513(8) . ?
C151 C352 1.518(14) . ?
C152 C153 1.502(10) . ?
C352 C353 1.510(15) . ?
N160 C161 1.452(7) . ?
N160 C361 1.465(15) . ?
C161 C162 1.511(10) . ?
C162 C163 1.525(11) . ?
C361 C362 1.490(16) . ?
C362 C363 1.513(16) . ?
P21 N23 1.586(4) . ?
P21 N21 1.589(4) . ?
P21 N210 1.627(4) . ?
P21 N240 1.644(4) . ?
N21 P22 1.594(3) . ?
P22 N22 1.593(4) . ?
P22 N250 1.637(4) . ?
P22 N220 1.651(4) . ?
N22 P23 1.590(4) . ?
P23 N23 1.603(3) . ?
P23 N260 1.631(4) . ?
P23 N230 1.660(4) . ?
N210 C211 1.348(9) . ?
N210 C411 1.515(10) . ?
C211 C212 1.419(11) . ?
C212 C213 1.523(12) . ?
C411 C412 1.449(12) . ?
C412 C413 1.515(13) . ?
N220 C221 1.448(11) . ?
N220 C421 1.480(14) . ?
C221 C222 1.522(13) . ?
C222 C223 1.496(13) . ?
C421 C422 1.513(14) . ?
C422 C423 1.511(15) . ?
N230 C431 1.443(15) . ?
N230 C231 1.502(10) . ?
C231 C232 1.531(11) . ?
C232 C233 1.532(11) . ?
C431 C432 1.547(15) . ?
C432 C433 1.510(15) . ?
N240 C241 1.449(6) . ?
C241 C242 1.521(8) . ?
C242 C243 1.505(9) . ?
N250 C251 1.470(6) . ?
C251 C452 1.466(11) . ?
C251 C252 1.550(13) . ?
C252 C253 1.466(15) . ?
C452 C453 1.450(12) . ?
N260 C261 1.473(6) . ?
C261 C262 1.463(6) . ?
C262 C263 1.600(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N110 H110 N13 0.86(2) 2.27(2) 3.130(5) 178(5) 2
N120 H120 N230 0.83(2) 2.40(2) 3.230(6) 171(5) 7_556
N130 H130 N250 0.88 2.47 3.213(5) 142.8 4
N140 H140 N140 0.84(2) 3.04(9) 3.235(8) 96(7) 2
N150 H150 N23 0.85(2) 2.41(3) 3.211(6) 157(5) 7_556
N160 H160 N22 0.83(2) 2.20(2) 3.011(5) 168(5) 4
N220 H220 N12 0.87(3) 2.31(3) 3.174(5) 174(5) 4_545
N250 H250 N130 0.83(2) 2.40(3) 3.213(5) 164(4) 4_545
N260 H260 N11 0.87(2) 2.24(3) 3.069(5) 161(4) 7_556
