#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012596.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_7012596
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            'C24 H60 N9 P3'
_chemical_formula_weight         567.72
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_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                101.117(3)
_cell_angle_beta                 108.382(3)
_cell_angle_gamma                90.023(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4238(18)
_cell_length_b                   11.4040(19)
_cell_length_c                   14.704(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1624.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9422
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0462
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6083
_reflns_number_total             7736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P1(B212308H)
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1624.1(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7012596
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
P11 P 0.62622(11) 0.30209(9) 0.86246(8) 0.0168(3) Uani 1 1 d . . .
N11 N 0.6870(4) 0.2148(3) 0.9326(2) 0.0171(8) Uani 1 1 d . . .
P12 P 0.68373(11) 0.07505(10) 0.89681(8) 0.0172(3) Uani 1 1 d . . .
N12 N 0.5932(4) 0.0254(3) 0.7873(3) 0.0177(8) Uani 1 1 d . . .
P13 P 0.57148(11) 0.10643(10) 0.70851(8) 0.0176(3) Uani 1 1 d . . .
N13 N 0.5766(4) 0.2454(3) 0.7481(3) 0.0176(8) Uani 1 1 d . . .
N110 N 0.4931(4) 0.3664(3) 0.8784(3) 0.0205(9) Uani 1 1 d D . .
H110 H 0.428(4) 0.351(4) 0.833(3) 0.025 Uiso 1 1 d D . .
C111 C 0.4706(5) 0.4449(4) 0.9623(3) 0.0221(11) Uani 1 1 d . . .
C112 C 0.4912(6) 0.5749(4) 0.9569(4) 0.0357(14) Uani 1 1 d . . .
H11A H 0.5865 0.5930 0.9647 0.054 Uiso 1 1 calc R . .
H11B H 0.4665 0.6271 1.0092 0.054 Uiso 1 1 calc R . .
H11C H 0.4339 0.5886 0.8932 0.054 Uiso 1 1 calc R . .
C113 C 0.5669(5) 0.4211(4) 1.0570(3) 0.0275(12) Uani 1 1 d . . .
H11D H 0.6603 0.4403 1.0606 0.041 Uiso 1 1 calc R . .
H11E H 0.5559 0.3365 1.0593 0.041 Uiso 1 1 calc R . .
H11F H 0.5470 0.4712 1.1124 0.041 Uiso 1 1 calc R . .
C114 C 0.3263(5) 0.4200(4) 0.9573(4) 0.0338(13) Uani 1 1 d . . .
H11G H 0.2647 0.4347 0.8953 0.051 Uiso 1 1 calc R . .
H11H H 0.3077 0.4729 1.0120 0.051 Uiso 1 1 calc R . .
H11I H 0.3127 0.3364 0.9612 0.051 Uiso 1 1 calc R . .
N120 N 0.6368(4) -0.0048(3) 0.9636(3) 0.0204(9) Uani 1 1 d D . .
H120 H 0.693(4) 0.015(4) 1.014(2) 0.025 Uiso 1 1 d D . .
C121 C 0.4985(5) -0.0319(4) 0.9616(3) 0.0244(11) Uani 1 1 d . . .
C122 C 0.4185(5) 0.0783(4) 0.9643(4) 0.0344(13) Uani 1 1 d . . .
H12A H 0.4639 0.1374 1.0241 0.052 Uiso 1 1 calc R . .
H12B H 0.3271 0.0564 0.9635 0.052 Uiso 1 1 calc R . .
H12C H 0.4124 0.1127 0.9070 0.052 Uiso 1 1 calc R . .
C123 C 0.5126(6) -0.0811(5) 1.0540(4) 0.0371(13) Uani 1 1 d . . .
H12D H 0.5536 -0.0181 1.1120 0.056 Uiso 1 1 calc R . .
H12E H 0.5704 -0.1490 1.0555 0.056 Uiso 1 1 calc R . .
H12F H 0.4229 -0.1078 1.0534 0.056 Uiso 1 1 calc R . .
C124 C 0.4285(5) -0.1255(4) 0.8736(4) 0.0329(13) Uani 1 1 d . . .
H12G H 0.4794 -0.1978 0.8750 0.049 Uiso 1 1 calc R . .
H12H H 0.4234 -0.0957 0.8144 0.049 Uiso 1 1 calc R . .
H12I H 0.3368 -0.1447 0.8734 0.049 Uiso 1 1 calc R . .
N130 N 0.4316(4) 0.0705(3) 0.6170(3) 0.0226(9) Uani 1 1 d D . .
H130 H 0.425(5) 0.003(2) 0.591(3) 0.027 Uiso 1 1 d D . .
C131 C 0.2935(5) 0.1069(4) 0.6084(3) 0.0256(11) Uani 1 1 d . . .
C132 C 0.2825(5) 0.2338(4) 0.5938(4) 0.0348(14) Uani 1 1 d . . .
H13A H 0.2967 0.2386 0.5318 0.052 Uiso 1 1 calc R . .
H13B H 0.3514 0.2862 0.6479 0.052 Uiso 1 1 calc R . .
H13C H 0.1923 0.2595 0.5923 0.052 Uiso 1 1 calc R . .
C133 C 0.2542(5) 0.0950(5) 0.6965(4) 0.0348(13) Uani 1 1 d . . .
H13D H 0.2638 0.0125 0.7064 0.052 Uiso 1 1 calc R . .
H13E H 0.1599 0.1150 0.6860 0.052 Uiso 1 1 calc R . .
H13F H 0.3134 0.1498 0.7545 0.052 Uiso 1 1 calc R . .
C134 C 0.2002(5) 0.0241(4) 0.5191(4) 0.0338(13) Uani 1 1 d . . .
H13G H 0.2061 -0.0585 0.5292 0.051 Uiso 1 1 calc R . .
H13H H 0.2271 0.0297 0.4619 0.051 Uiso 1 1 calc R . .
H13I H 0.1069 0.0472 0.5082 0.051 Uiso 1 1 calc R . .
N140 N 0.7376(4) 0.4171(3) 0.8940(3) 0.0202(9) Uani 1 1 d D . .
H140 H 0.702(5) 0.468(3) 0.869(3) 0.024 Uiso 1 1 d D . .
C141 C 0.8840(4) 0.4156(4) 0.9110(3) 0.0215(11) Uani 1 1 d . . .
C142 C 0.9309(5) 0.5397(4) 0.9094(4) 0.0332(13) Uani 1 1 d . . .
H14A H 0.9048 0.5982 0.9576 0.050 Uiso 1 1 calc R . .
H14B H 0.8888 0.5567 0.8440 0.050 Uiso 1 1 calc R . .
H14C H 1.0297 0.5451 0.9255 0.050 Uiso 1 1 calc R . .
C143 C 0.9536(5) 0.3905(4) 1.0126(4) 0.0293(12) Uani 1 1 d . . .
H14D H 0.9402 0.4559 1.0621 0.044 Uiso 1 1 calc R . .
H14E H 1.0508 0.3845 1.0229 0.044 Uiso 1 1 calc R . .
H14F H 0.9146 0.3150 1.0181 0.044 Uiso 1 1 calc R . .
C144 C 0.9177(5) 0.3250(4) 0.8345(4) 0.0312(12) Uani 1 1 d . . .
H14G H 0.8836 0.2450 0.8347 0.047 Uiso 1 1 calc R . .
H14H H 1.0162 0.3265 0.8490 0.047 Uiso 1 1 calc R . .
H14I H 0.8754 0.3444 0.7700 0.047 Uiso 1 1 calc R . .
N150 N 0.8440(4) 0.0490(3) 0.9211(3) 0.0224(9) Uani 1 1 d D . .
H150 H 0.884(4) 0.111(3) 0.941(4) 0.027 Uiso 1 1 d D . .
C151 C 0.9121(5) -0.0640(4) 0.9149(4) 0.0284(12) Uani 1 1 d . . .
C152 C 1.0405(5) -0.0388(5) 0.8955(5) 0.0528(17) Uani 1 1 d . . .
H15A H 1.0194 -0.0124 0.8331 0.079 Uiso 1 1 calc R . .
H15B H 1.0899 -0.1118 0.8924 0.079 Uiso 1 1 calc R . .
H15C H 1.0966 0.0242 0.9484 0.079 Uiso 1 1 calc R . .
C153 C 0.9446(6) -0.1051(5) 1.0124(4) 0.0450(16) Uani 1 1 d . . .
H15D H 0.8600 -0.1222 1.0246 0.067 Uiso 1 1 calc R . .
H15E H 0.9999 -0.0418 1.0654 0.067 Uiso 1 1 calc R . .
H15F H 0.9946 -0.1777 1.0096 0.067 Uiso 1 1 calc R . .
C154 C 0.8238(6) -0.1601(4) 0.8352(4) 0.0400(15) Uani 1 1 d . . .
H15G H 0.7396 -0.1744 0.8488 0.060 Uiso 1 1 calc R . .
H15H H 0.8715 -0.2341 0.8322 0.060 Uiso 1 1 calc R . .
H15I H 0.8026 -0.1347 0.7724 0.060 Uiso 1 1 calc R . .
N160 N 0.6864(4) 0.0668(4) 0.6562(3) 0.0270(10) Uani 1 1 d D . .
H160 H 0.738(4) 0.026(4) 0.683(4) 0.032 Uiso 1 1 d D . .
C161 C 0.7091(5) 0.0940(5) 0.5689(4) 0.0308(12) Uani 1 1 d . . .
C162 C 0.6654(6) 0.2171(5) 0.5556(4) 0.0397(14) Uani 1 1 d . . .
H16A H 0.5685 0.2204 0.5473 0.060 Uiso 1 1 calc R . .
H16B H 0.6821 0.2345 0.4974 0.060 Uiso 1 1 calc R . .
H16C H 0.7170 0.2766 0.6133 0.060 Uiso 1 1 calc R . .
C163 C 0.6343(6) 0.0017(5) 0.4781(4) 0.0477(16) Uani 1 1 d . . .
H16D H 0.5364 0.0064 0.4649 0.072 Uiso 1 1 calc R . .
H16E H 0.6597 -0.0785 0.4886 0.072 Uiso 1 1 calc R . .
H16F H 0.6583 0.0176 0.4221 0.072 Uiso 1 1 calc R . .
C164 C 0.8594(6) 0.0921(5) 0.5863(4) 0.0498(16) Uani 1 1 d . . .
H16G H 0.9074 0.1516 0.6452 0.075 Uiso 1 1 calc R . .
H16H H 0.8797 0.1110 0.5299 0.075 Uiso 1 1 calc R . .
H16I H 0.8890 0.0123 0.5953 0.075 Uiso 1 1 calc R . .
P21 P 0.20226(11) 0.55702(10) 0.49627(8) 0.0177(3) Uani 1 1 d . . .
N21 N 0.1786(4) 0.4349(3) 0.4186(3) 0.0181(9) Uani 1 1 d . . .
P22 P 0.09069(12) 0.42914(10) 0.30887(8) 0.0197(3) Uani 1 1 d . . .
N22 N 0.0869(4) 0.5503(3) 0.2707(3) 0.0193(9) Uani 1 1 d . . .
P23 P 0.15195(11) 0.67251(10) 0.34060(8) 0.0170(3) Uani 1 1 d . . .
N23 N 0.2009(4) 0.6737(3) 0.4537(3) 0.0186(9) Uani 1 1 d . . .
N210 N 0.0874(4) 0.5471(3) 0.5489(3) 0.0230(9) Uani 1 1 d D . .
H210 H 0.029(4) 0.489(3) 0.519(3) 0.028 Uiso 1 1 d D . .
C211 C 0.0647(5) 0.6225(4) 0.6340(3) 0.0292(12) Uani 1 1 d . . .
C212 C 0.1108(6) 0.7506(4) 0.6458(4) 0.0396(14) Uani 1 1 d . . .
H21A H 0.2090 0.7571 0.6593 0.059 Uiso 1 1 calc R . .
H21B H 0.0879 0.7997 0.7003 0.059 Uiso 1 1 calc R . .
H21C H 0.0655 0.7788 0.5854 0.059 Uiso 1 1 calc R . .
C213 C 0.1376(6) 0.5769(5) 0.7259(4) 0.0486(16) Uani 1 1 d . . .
H21D H 0.2357 0.5865 0.7392 0.073 Uiso 1 1 calc R . .
H21E H 0.1105 0.4920 0.7166 0.073 Uiso 1 1 calc R . .
H21F H 0.1139 0.6228 0.7812 0.073 Uiso 1 1 calc R . .
C214 C -0.0854(5) 0.6133(5) 0.6160(4) 0.0442(15) Uani 1 1 d . . .
H21G H -0.1325 0.6427 0.5565 0.066 Uiso 1 1 calc R . .
H21H H -0.1059 0.6617 0.6719 0.066 Uiso 1 1 calc R . .
H21I H -0.1159 0.5294 0.6079 0.066 Uiso 1 1 calc R . .
N220 N -0.0729(4) 0.3945(3) 0.2863(3) 0.0272(10) Uani 1 1 d D . .
H220 H -0.134(4) 0.437(4) 0.260(3) 0.033 Uiso 1 1 d D . .
C221 C -0.1401(5) 0.2867(4) 0.2918(4) 0.0301(12) Uani 1 1 d . . .
C222 C -0.0560(5) 0.2316(5) 0.3753(4) 0.0343(13) Uani 1 1 d . . .
H22A H 0.0234 0.1985 0.3603 0.051 Uiso 1 1 calc R . .
H22B H -0.1107 0.1675 0.3842 0.051 Uiso 1 1 calc R . .
H22C H -0.0263 0.2932 0.4356 0.051 Uiso 1 1 calc R . .
C223 C -0.2705(6) 0.3249(5) 0.3118(5) 0.0519(16) Uani 1 1 d . . .
H22D H -0.2484 0.3852 0.3727 0.078 Uiso 1 1 calc R . .
H22E H -0.3195 0.2551 0.3181 0.078 Uiso 1 1 calc R . .
H22F H -0.3274 0.3588 0.2575 0.078 Uiso 1 1 calc R . .
C224 C -0.1776(6) 0.1958(4) 0.1978(4) 0.0400(15) Uani 1 1 d . . .
H22G H -0.0957 0.1602 0.1888 0.060 Uiso 1 1 calc R . .
H22H H -0.2216 0.2348 0.1430 0.060 Uiso 1 1 calc R . .
H22I H -0.2401 0.1329 0.1999 0.060 Uiso 1 1 calc R . .
N230 N 0.0437(4) 0.7740(3) 0.3083(3) 0.0205(9) Uani 1 1 d D . .
H230 H 0.082(4) 0.841(3) 0.342(3) 0.025 Uiso 1 1 d D . .
C231 C -0.1031(4) 0.7655(4) 0.2880(3) 0.0237(11) Uani 1 1 d . . .
C232 C -0.1718(5) 0.6916(4) 0.1876(4) 0.0320(13) Uani 1 1 d . . .
H23A H -0.1536 0.7303 0.1385 0.048 Uiso 1 1 calc R . .
H23B H -0.2698 0.6846 0.1756 0.048 Uiso 1 1 calc R . .
H23C H -0.1370 0.6116 0.1830 0.048 Uiso 1 1 calc R . .
C233 C -0.1476(5) 0.8927(4) 0.2901(4) 0.0356(13) Uani 1 1 d . . .
H23D H -0.1051 0.9417 0.3557 0.053 Uiso 1 1 calc R . .
H23E H -0.2464 0.8918 0.2736 0.053 Uiso 1 1 calc R . .
H23F H -0.1200 0.9268 0.2423 0.053 Uiso 1 1 calc R . .
C234 C -0.1414(5) 0.7160(5) 0.3649(4) 0.0356(13) Uani 1 1 d . . .
H23G H -0.1003 0.7686 0.4291 0.053 Uiso 1 1 calc R . .
H23H H -0.1087 0.6356 0.3667 0.053 Uiso 1 1 calc R . .
H23I H -0.2402 0.7116 0.3488 0.053 Uiso 1 1 calc R . .
N240 N 0.3432(4) 0.5661(3) 0.5887(3) 0.0208(9) Uani 1 1 d D . .
H240 H 0.336(5) 0.509(3) 0.615(3) 0.025 Uiso 1 1 d D . .
C241 C 0.4810(5) 0.6015(4) 0.5949(3) 0.0232(11) Uani 1 1 d . . .
C242 C 0.5172(5) 0.5434(5) 0.5069(4) 0.0332(13) Uani 1 1 d . . .
H24A H 0.4535 0.5644 0.4482 0.050 Uiso 1 1 calc R . .
H24B H 0.5125 0.4563 0.5007 0.050 Uiso 1 1 calc R . .
H24C H 0.6094 0.5715 0.5140 0.050 Uiso 1 1 calc R . .
C243 C 0.4954(5) 0.7358(4) 0.6088(4) 0.0340(13) Uani 1 1 d . . .
H24D H 0.4791 0.7728 0.6698 0.051 Uiso 1 1 calc R . .
H24E H 0.4293 0.7616 0.5536 0.051 Uiso 1 1 calc R . .
H24F H 0.5871 0.7604 0.6122 0.051 Uiso 1 1 calc R . .
C244 C 0.5738(5) 0.5631(4) 0.6847(4) 0.0344(13) Uani 1 1 d . . .
H24G H 0.5507 0.6020 0.7425 0.052 Uiso 1 1 calc R . .
H24H H 0.6680 0.5864 0.6932 0.052 Uiso 1 1 calc R . .
H24I H 0.5628 0.4759 0.6766 0.052 Uiso 1 1 calc R . .
N250 N 0.1331(4) 0.3139(3) 0.2430(3) 0.0251(10) Uani 1 1 d D . .
H250 H 0.061(4) 0.293(4) 0.195(3) 0.030 Uiso 1 1 d D . .
C251 C 0.2723(5) 0.2836(4) 0.2430(3) 0.0271(11) Uani 1 1 d . . .
C252 C 0.2513(6) 0.1861(4) 0.1525(4) 0.0366(13) Uani 1 1 d . . .
H25A H 0.1904 0.1211 0.1532 0.055 Uiso 1 1 calc R . .
H25B H 0.3388 0.1550 0.1520 0.055 Uiso 1 1 calc R . .
H25C H 0.2113 0.2193 0.0939 0.055 Uiso 1 1 calc R . .
C253 C 0.3484(5) 0.3889(5) 0.2363(4) 0.0392(14) Uani 1 1 d . . .
H25D H 0.3015 0.4150 0.1752 0.059 Uiso 1 1 calc R . .
H25E H 0.4398 0.3676 0.2371 0.059 Uiso 1 1 calc R . .
H25F H 0.3545 0.4540 0.2920 0.059 Uiso 1 1 calc R . .
C254 C 0.3385(5) 0.2346(4) 0.3325(4) 0.0335(13) Uani 1 1 d . . .
H25G H 0.2829 0.1655 0.3328 0.050 Uiso 1 1 calc R . .
H25H H 0.3474 0.2965 0.3909 0.050 Uiso 1 1 calc R . .
H25I H 0.4284 0.2097 0.3325 0.050 Uiso 1 1 calc R . .
N260 N 0.2865(4) 0.7249(3) 0.3236(3) 0.0212(9) Uani 1 1 d D . .
H260 H 0.357(3) 0.737(4) 0.372(3) 0.025 Uiso 1 1 d D . .
C261 C 0.3079(4) 0.7583(4) 0.2378(3) 0.0198(10) Uani 1 1 d . . .
C262 C 0.2117(5) 0.6862(4) 0.1444(3) 0.0270(11) Uani 1 1 d . . .
H26A H 0.1182 0.7008 0.1421 0.040 Uiso 1 1 calc R . .
H26B H 0.2258 0.6009 0.1418 0.040 Uiso 1 1 calc R . .
H26C H 0.2283 0.7101 0.0883 0.040 Uiso 1 1 calc R . .
C263 C 0.4509(5) 0.7324(4) 0.2422(4) 0.0329(12) Uani 1 1 d . . .
H26D H 0.4635 0.6474 0.2427 0.049 Uiso 1 1 calc R . .
H26E H 0.5140 0.7811 0.3020 0.049 Uiso 1 1 calc R . .
H26F H 0.4682 0.7519 0.1849 0.049 Uiso 1 1 calc R . .
C264 C 0.2906(5) 0.8912(4) 0.2406(4) 0.0320(13) Uani 1 1 d . . .
H26G H 0.1968 0.9083 0.2359 0.048 Uiso 1 1 calc R . .
H26H H 0.3117 0.9134 0.1855 0.048 Uiso 1 1 calc R . .
H26I H 0.3521 0.9376 0.3023 0.048 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 116.43(18) . . ?
N11 P11 N110 114.7(2) . . ?
N13 P11 N110 102.92(19) . . ?
N11 P11 N140 106.59(19) . . ?
N13 P11 N140 113.6(2) . . ?
N110 P11 N140 101.8(2) . . ?
P11 N11 P12 123.4(2) . . ?
N11 P12 N12 115.12(18) . . ?
N11 P12 N150 103.25(19) . . ?
N12 P12 N150 114.8(2) . . ?
N11 P12 N120 115.0(2) . . ?
N12 P12 N120 106.54(19) . . ?
N150 P12 N120 101.6(2) . . ?
P12 N12 P13 120.2(2) . . ?
N13 P13 N12 116.01(19) . . ?
N13 P13 N130 107.29(19) . . ?
N12 P13 N130 113.6(2) . . ?
N13 P13 N160 113.4(2) . . ?
N12 P13 N160 103.9(2) . . ?
N130 P13 N160 101.9(2) . . ?
P13 N13 P11 121.7(2) . . ?
C111 N110 P11 132.7(3) . . ?
N110 C111 C114 107.7(4) . . ?
N110 C111 C113 110.5(4) . . ?
C114 C111 C113 110.1(4) . . ?
N110 C111 C112 109.7(4) . . ?
C114 C111 C112 109.2(4) . . ?
C113 C111 C112 109.6(4) . . ?
C121 N120 P12 127.3(3) . . ?
N120 C121 C124 109.8(4) . . ?
N120 C121 C122 112.1(4) . . ?
C124 C121 C122 110.7(4) . . ?
N120 C121 C123 106.0(4) . . ?
C124 C121 C123 109.3(4) . . ?
C122 C121 C123 108.8(4) . . ?
C131 N130 P13 129.6(3) . . ?
N130 C131 C132 109.7(4) . . ?
N130 C131 C133 112.1(4) . . ?
C132 C131 C133 110.0(4) . . ?
N130 C131 C134 106.3(4) . . ?
C132 C131 C134 109.6(4) . . ?
C133 C131 C134 109.2(4) . . ?
C141 N140 P11 128.1(3) . . ?
N140 C141 C144 112.2(4) . . ?
N140 C141 C142 106.3(4) . . ?
C144 C141 C142 110.3(4) . . ?
N140 C141 C143 109.1(4) . . ?
C144 C141 C143 110.5(4) . . ?
C142 C141 C143 108.3(4) . . ?
C151 N150 P12 131.3(3) . . ?
N150 C151 C152 107.0(4) . . ?
N150 C151 C154 111.0(4) . . ?
C152 C151 C154 110.8(5) . . ?
N150 C151 C153 109.5(4) . . ?
C152 C151 C153 109.7(4) . . ?
C154 C151 C153 108.8(4) . . ?
C161 N160 P13 132.1(3) . . ?
N160 C161 C162 110.4(4) . . ?
N160 C161 C164 106.6(4) . . ?
C162 C161 C164 108.8(5) . . ?
N160 C161 C163 111.3(4) . . ?
C162 C161 C163 109.9(4) . . ?
C164 C161 C163 109.8(5) . . ?
N23 P21 N21 115.22(19) . . ?
N23 P21 N210 114.4(2) . . ?
N21 P21 N210 103.9(2) . . ?
N23 P21 N240 107.44(19) . . ?
N21 P21 N240 113.41(19) . . ?
N210 P21 N240 101.8(2) . . ?
P22 N21 P21 120.3(2) . . ?
N21 P22 N22 115.96(18) . . ?
N21 P22 N250 107.49(19) . . ?
N22 P22 N250 115.5(2) . . ?
N21 P22 N220 113.3(2) . . ?
N22 P22 N220 102.05(19) . . ?
N250 P22 N220 101.7(2) . . ?
P23 N22 P22 122.4(2) . . ?
N22 P23 N23 116.47(19) . . ?
N22 P23 N260 114.8(2) . . ?
N23 P23 N260 103.00(19) . . ?
N22 P23 N230 106.28(19) . . ?
N23 P23 N230 113.9(2) . . ?
N260 P23 N230 101.6(2) . . ?
P21 N23 P23 122.9(2) . . ?
C211 N210 P21 131.7(3) . . ?
N210 C211 C212 111.4(4) . . ?
N210 C211 C214 106.3(4) . . ?
C212 C211 C214 109.4(5) . . ?
N210 C211 C213 110.3(4) . . ?
C212 C211 C213 109.8(4) . . ?
C214 C211 C213 109.6(5) . . ?
C221 N220 P22 130.2(3) . . ?
N220 C221 C224 112.5(4) . . ?
N220 C221 C222 111.7(4) . . ?
C224 C221 C222 110.1(4) . . ?
N220 C221 C223 105.9(4) . . ?
C224 C221 C223 108.1(4) . . ?
C222 C221 C223 108.4(5) . . ?
C231 N230 P23 127.8(3) . . ?
N230 C231 C232 110.3(4) . . ?
N230 C231 C234 111.9(4) . . ?
C232 C231 C234 111.0(4) . . ?
N230 C231 C233 106.0(4) . . ?
C232 C231 C233 108.5(4) . . ?
C234 C231 C233 108.9(4) . . ?
C241 N240 P21 128.9(3) . . ?
N240 C241 C242 112.8(4) . . ?
N240 C241 C243 108.8(4) . . ?
C242 C241 C243 110.2(4) . . ?
N240 C241 C244 106.0(4) . . ?
C242 C241 C244 109.6(4) . . ?
C243 C241 C244 109.3(4) . . ?
C251 N250 P22 127.5(3) . . ?
C253 C251 N250 110.6(4) . . ?
C253 C251 C254 113.5(4) . . ?
N250 C251 C254 107.8(4) . . ?
C253 C251 C252 109.9(4) . . ?
N250 C251 C252 105.0(4) . . ?
C254 C251 C252 109.7(4) . . ?
C261 N260 P23 131.8(3) . . ?
N260 C261 C263 107.1(4) . . ?
N260 C261 C262 111.2(4) . . ?
C263 C261 C262 109.2(4) . . ?
N260 C261 C264 110.4(4) . . ?
C263 C261 C264 109.1(4) . . ?
C262 C261 C264 109.9(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 1.563(4) . ?
P11 N13 1.595(4) . ?
P11 N110 1.630(4) . ?
P11 N140 1.645(4) . ?
N11 P12 1.576(4) . ?
P12 N12 1.579(4) . ?
P12 N150 1.634(4) . ?
P12 N120 1.637(4) . ?
N12 P13 1.580(4) . ?
P13 N13 1.575(4) . ?
P13 N130 1.629(4) . ?
P13 N160 1.636(5) . ?
N110 C111 1.461(6) . ?
C111 C114 1.506(7) . ?
C111 C113 1.511(6) . ?
C111 C112 1.519(6) . ?
N120 C121 1.464(6) . ?
C121 C124 1.490(6) . ?
C121 C122 1.510(7) . ?
C121 C123 1.532(7) . ?
N130 C131 1.471(6) . ?
C131 C132 1.503(6) . ?
C131 C133 1.506(7) . ?
C131 C134 1.509(6) . ?
N140 C141 1.467(6) . ?
C141 C144 1.503(7) . ?
C141 C142 1.505(6) . ?
C141 C143 1.523(6) . ?
N150 C151 1.473(6) . ?
C151 C152 1.493(7) . ?
C151 C154 1.498(6) . ?
C151 C153 1.530(8) . ?
N160 C161 1.465(6) . ?
C161 C162 1.506(7) . ?
C161 C164 1.507(7) . ?
C161 C163 1.516(7) . ?
P21 N23 1.574(4) . ?
P21 N21 1.585(3) . ?
P21 N210 1.632(4) . ?
P21 N240 1.644(4) . ?
N21 P22 1.573(4) . ?
P22 N22 1.584(4) . ?
P22 N250 1.625(4) . ?
P22 N220 1.664(4) . ?
N22 P23 1.570(4) . ?
P23 N23 1.576(4) . ?
P23 N260 1.632(4) . ?
P23 N230 1.648(4) . ?
N210 C211 1.461(6) . ?
C211 C212 1.498(7) . ?
C211 C214 1.503(7) . ?
C211 C213 1.515(7) . ?
N220 C221 1.443(6) . ?
C221 C224 1.498(7) . ?
C221 C222 1.513(6) . ?
C221 C223 1.526(8) . ?
N230 C231 1.463(6) . ?
C231 C232 1.502(6) . ?
C231 C234 1.512(7) . ?
C231 C233 1.521(6) . ?
N240 C241 1.462(6) . ?
C241 C242 1.494(7) . ?
C241 C243 1.507(6) . ?
C241 C244 1.514(6) . ?
N250 C251 1.492(6) . ?
C251 C253 1.475(7) . ?
C251 C254 1.493(7) . ?
C251 C252 1.516(6) . ?
N260 C261 1.466(6) . ?
C261 C263 1.503(6) . ?
C261 C262 1.505(6) . ?
C261 C264 1.520(6) . ?
