#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012604.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_7012604
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 H36 N9 P3'
_chemical_formula_weight         471.47
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.552(6)
_cell_length_b                   20.301(13)
_cell_length_c                   21.372(11)
_cell_measurement_temperature    150(2)
_cell_volume                     4999(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24959
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         25137
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0904
_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)+(0.1615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                18253
_reflns_number_total             25137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N11 N 0.6163(2) 0.82929(15) 0.98139(18) 0.0197(8) Uani 1 1 d . . .
P11 P 0.55239(9) 0.76767(5) 1.01060(5) 0.0189(3) Uani 1 1 d . . .
N12 N 0.4240(3) 0.90203(14) 0.98808(17) 0.0230(8) Uani 1 1 d . . .
P12 P 0.55811(9) 0.90026(5) 0.97191(5) 0.0187(3) Uani 1 1 d . . .
N13 N 0.4140(3) 0.76997(14) 1.00568(17) 0.0217(8) Uani 1 1 d . . .
P13 P 0.34550(8) 0.83768(5) 0.99122(6) 0.0208(3) Uani 1 1 d . . .
N21 N 0.0552(3) 0.73392(14) 0.99093(17) 0.0206(8) Uani 1 1 d . . .
P21 P -0.07917(8) 0.73766(5) 1.00622(5) 0.0177(3) Uani 1 1 d . . .
N22 N 0.0456(3) 0.60080(14) 0.97682(17) 0.0196(8) Uani 1 1 d . . .
P22 P 0.11906(8) 0.66726(5) 0.97360(5) 0.0171(3) Uani 1 1 d . . .
N23 N -0.1433(2) 0.66783(15) 1.00805(16) 0.0178(7) Uani 1 1 d . . .
P23 P -0.08930(8) 0.59846(5) 0.99004(5) 0.0169(3) Uani 1 1 d . . .
N110 N 0.5896(3) 0.69693(15) 0.97940(19) 0.0246(9) Uani 1 1 d D . .
H110 H 0.649(3) 0.684(2) 0.992(2) 0.030 Uiso 1 1 d D . .
C111 C 0.5557(4) 0.6828(2) 0.9141(2) 0.0368(12) Uani 1 1 d . . .
H11A H 0.6170 0.6989 0.8879 0.044 Uiso 1 1 calc R . .
H11B H 0.4835 0.7071 0.9015 0.044 Uiso 1 1 calc R . .
C112 C 0.5361(4) 0.6106(2) 0.9016(3) 0.0460(14) Uani 1 1 d . . .
H112 H 0.5186 0.5978 0.8592 0.055 Uiso 1 1 calc R . .
C113 C 0.5410(4) 0.5646(2) 0.9430(3) 0.0567(18) Uani 1 1 d . . .
H11C H 0.5583 0.5750 0.9859 0.068 Uiso 1 1 calc R . .
H11D H 0.5273 0.5202 0.9306 0.068 Uiso 1 1 calc R . .
N120 N 0.5639(3) 0.92997(17) 0.89979(18) 0.0252(8) Uani 1 1 d D . .
H120 H 0.626(2) 0.933(2) 0.890(2) 0.030 Uiso 1 1 d D . .
C121 C 0.4964(4) 0.8971(2) 0.8489(2) 0.0386(12) Uani 1 1 d . . .
H12A H 0.4188 0.8862 0.8629 0.046 Uiso 1 1 calc R . .
H12B H 0.5351 0.8552 0.8392 0.046 Uiso 1 1 calc R . .
C122 C 0.4816(4) 0.9376(3) 0.7904(2) 0.0427(13) Uani 1 1 d . . .
H122 H 0.4401 0.9178 0.7553 0.051 Uiso 1 1 calc R . .
C123 C 0.5192(5) 0.9968(3) 0.7826(3) 0.0531(15) Uani 1 1 d . . .
H12C H 0.5612 1.0190 0.8162 0.064 Uiso 1 1 calc R . .
H12D H 0.5049 1.0182 0.7432 0.064 Uiso 1 1 calc R . .
N130 N 0.2662(3) 0.82572(16) 0.9254(2) 0.0280(9) Uani 1 1 d D B .
H130 H 0.257(4) 0.7901(13) 0.916(2) 0.034 Uiso 1 1 d D . .
C131 C 0.1761(4) 0.8735(2) 0.9042(3) 0.0499(16) Uani 1 1 d DU . .
H13A H 0.1006 0.8589 0.9185 0.060 Uiso 1 1 calc R A 1
H13B H 0.1948 0.9168 0.9238 0.060 Uiso 1 1 calc R A 1
C132 C 0.1658(11) 0.8810(6) 0.8362(5) 0.089(4) Uiso 0.796(15) 1 d PDU B 1
H132 H 0.2433 0.8879 0.8255 0.107 Uiso 0.796(15) 1 calc PR B 1
C133 C 0.1128(14) 0.8828(7) 0.7899(7) 0.152(7) Uiso 0.796(15) 1 d PDU B 1
H13C H 0.0310 0.8772 0.7885 0.182 Uiso 0.796(15) 1 calc PR B 1
H13D H 0.1499 0.8901 0.7522 0.182 Uiso 0.796(15) 1 calc PR B 1
C332 C 0.130(2) 0.8604(14) 0.8411(8) 0.043(7) Uiso 0.204(15) 1 d PDU B 2
H332 H 0.0487 0.8569 0.8327 0.052 Uiso 0.204(15) 1 calc PR B 2
C333 C 0.1868(16) 0.8542(9) 0.8020(8) 0.015(6) Uiso 0.204(15) 1 d PDU B 2
H33A H 0.2687 0.8576 0.8095 0.018 Uiso 0.204(15) 1 calc PR B 2
H33B H 0.1536 0.8456 0.7609 0.018 Uiso 0.204(15) 1 calc PR B 2
N140 N 0.6059(3) 0.76311(17) 1.08408(18) 0.0244(8) Uani 1 1 d D D .
H140 H 0.671(2) 0.770(2) 1.088(2) 0.029 Uiso 1 1 d D . .
C141 C 0.5684(5) 0.7107(2) 1.1256(3) 0.0449(14) Uani 1 1 d DU . .
H14A H 0.6279 0.6755 1.1299 0.054 Uiso 1 1 calc R C 1
H14B H 0.4947 0.6910 1.1080 0.054 Uiso 1 1 calc R C 1
C142 C 0.5512(9) 0.7426(7) 1.1915(4) 0.047(3) Uiso 0.63(3) 1 d PDU D 1
H142 H 0.5293 0.7130 1.2230 0.056 Uiso 0.63(3) 1 calc PR D 1
C143 C 0.5628(10) 0.8037(8) 1.2087(6) 0.066(4) Uiso 0.63(3) 1 d PDU D 1
H14C H 0.5846 0.8359 1.1795 0.079 Uiso 0.63(3) 1 calc PR D 1
H14D H 0.5495 0.8162 1.2504 0.079 Uiso 0.63(3) 1 calc PR D 1
C342 C 0.5707(15) 0.7171(11) 1.1916(5) 0.041(5) Uiso 0.37(3) 1 d PDU D 2
H342 H 0.5644 0.6792 1.2172 0.050 Uiso 0.37(3) 1 calc PR D 2
C343 C 0.5814(14) 0.7745(11) 1.2167(8) 0.047(5) Uiso 0.37(3) 1 d PDU D 2
H34A H 0.5877 0.8122 1.1909 0.057 Uiso 0.37(3) 1 calc PR D 2
H34B H 0.5830 0.7791 1.2609 0.057 Uiso 0.37(3) 1 calc PR D 2
N150 N 0.6405(3) 0.95397(15) 1.01083(18) 0.0232(8) Uani 1 1 d D . .
H150 H 0.628(4) 0.9902(12) 1.004(2) 0.028 Uiso 1 1 d D . .
C151 C 0.6839(4) 0.9426(2) 1.0752(2) 0.0283(11) Uani 1 1 d . . .
H15A H 0.6540 0.8997 1.0891 0.034 Uiso 1 1 calc R . .
H15B H 0.6530 0.9772 1.1020 0.034 Uiso 1 1 calc R . .
C152 C 0.8135(4) 0.9422(2) 1.0852(2) 0.0359(12) Uani 1 1 d . . .
H152 H 0.8461 0.9383 1.1271 0.043 Uiso 1 1 calc R . .
C153 C 0.8866(4) 0.9469(2) 1.0403(3) 0.0408(13) Uani 1 1 d . . .
H15C H 0.8575 0.9509 0.9977 0.049 Uiso 1 1 calc R . .
H15D H 0.9679 0.9463 1.0507 0.049 Uiso 1 1 calc R . .
N160 N 0.2475(3) 0.85476(18) 1.0418(2) 0.0321(10) Uani 1 1 d D . .
H160 H 0.193(3) 0.834(2) 1.036(2) 0.039 Uiso 1 1 d D . .
C161 C 0.2772(4) 0.8819(2) 1.1038(2) 0.0384(12) Uani 1 1 d . . .
H16A H 0.3595 0.8960 1.1068 0.046 Uiso 1 1 calc R . .
H16B H 0.2683 0.8473 1.1358 0.046 Uiso 1 1 calc R . .
C162 C 0.2030(4) 0.9387(2) 1.1171(3) 0.0422(13) Uani 1 1 d . . .
H162 H 0.2032 0.9744 1.0884 0.051 Uiso 1 1 calc R . .
C163 C 0.1372(5) 0.9453(3) 1.1637(3) 0.0590(16) Uani 1 1 d . . .
H16C H 0.1336 0.9110 1.1938 0.071 Uiso 1 1 calc R . .
H16D H 0.0928 0.9843 1.1676 0.071 Uiso 1 1 calc R . .
N210 N -0.1414(3) 0.79212(16) 0.95820(18) 0.0227(8) Uani 1 1 d D . .
H210 H -0.199(2) 0.805(2) 0.962(2) 0.027 Uiso 1 1 d D . .
C211 C -0.1284(4) 0.7909(2) 0.8908(2) 0.0303(11) Uani 1 1 d . . .
H21A H -0.1794 0.7564 0.8710 0.036 Uiso 1 1 calc R . .
H21B H -0.0472 0.7797 0.8832 0.036 Uiso 1 1 calc R . .
C212 C -0.1589(4) 0.8561(2) 0.8619(2) 0.0374(12) Uani 1 1 d . . .
H212 H -0.1301 0.8946 0.8829 0.045 Uiso 1 1 calc R . .
C213 C -0.2231(5) 0.8635(3) 0.8092(3) 0.0576(16) Uani 1 1 d . . .
H21C H -0.2532 0.8259 0.7870 0.069 Uiso 1 1 calc R . .
H21D H -0.2394 0.9064 0.7932 0.069 Uiso 1 1 calc R . .
N220 N 0.1647(3) 0.68097(16) 0.90189(18) 0.0211(8) Uani 1 1 d D . .
H220 H 0.122(3) 0.697(2) 0.8810(19) 0.025 Uiso 1 1 d D . .
C221 C 0.2148(4) 0.6257(2) 0.8699(2) 0.0341(11) Uani 1 1 d . . .
H22A H 0.1520 0.5943 0.8572 0.041 Uiso 1 1 calc R . .
H22B H 0.2702 0.6028 0.9000 0.041 Uiso 1 1 calc R . .
C222 C 0.2767(4) 0.6435(3) 0.8129(3) 0.0469(14) Uani 1 1 d . . .
H222 H 0.3038 0.6077 0.7893 0.056 Uiso 1 1 calc R . .
C223 C 0.2965(6) 0.6992(4) 0.7931(3) 0.0716(19) Uani 1 1 d . . .
H22C H 0.2714 0.7369 0.8148 0.086 Uiso 1 1 calc R . .
H22D H 0.3367 0.7045 0.7562 0.086 Uiso 1 1 calc R . .
N230 N -0.1577(3) 0.56397(17) 0.92692(19) 0.0232(8) Uani 1 1 d D F .
H230 H -0.218(2) 0.558(2) 0.932(2) 0.028 Uiso 1 1 d D . .
C231 C -0.1448(4) 0.5940(2) 0.8655(2) 0.0316(11) Uani 1 1 d DU . .
H23A H -0.0634 0.6086 0.8633 0.038 Uiso 1 1 calc R E 1
H23B H -0.1951 0.6335 0.8610 0.038 Uiso 1 1 calc R E 1
C232 C -0.1754(9) 0.5484(5) 0.8132(4) 0.038(3) Uiso 0.634(13) 1 d PDU F 1
H232 H -0.1424 0.5055 0.8133 0.046 Uiso 0.634(13) 1 calc PR F 1
C233 C -0.2490(8) 0.5671(5) 0.7657(5) 0.058(3) Uiso 0.634(13) 1 d PDU F 1
H23C H -0.2820 0.6100 0.7655 0.069 Uiso 0.634(13) 1 calc PR F 1
H23D H -0.2685 0.5376 0.7321 0.069 Uiso 0.634(13) 1 calc PR F 1
C432 C -0.2115(14) 0.5560(7) 0.8163(6) 0.032(4) Uiso 0.366(13) 1 d PDU F 2
H432 H -0.2916 0.5490 0.8214 0.038 Uiso 0.366(13) 1 calc PR F 2
C433 C -0.1683(17) 0.5309(8) 0.7656(8) 0.073(7) Uiso 0.366(13) 1 d PDU F 2
H43A H -0.0886 0.5368 0.7589 0.087 Uiso 0.366(13) 1 calc PR F 2
H43B H -0.2171 0.5069 0.7360 0.087 Uiso 0.366(13) 1 calc PR F 2
N240 N -0.1032(3) 0.77364(16) 1.07403(18) 0.0256(8) Uani 1 1 d D . .
H240 H -0.096(4) 0.8085(11) 1.078(2) 0.031 Uiso 1 1 d D . .
C241 C -0.0737(4) 0.7406(2) 1.1332(2) 0.0357(12) Uani 1 1 d . . .
H24A H 0.0097 0.7290 1.1358 0.043 Uiso 1 1 calc R . .
H24B H -0.1187 0.6992 1.1345 0.043 Uiso 1 1 calc R . .
C242 C -0.0977(5) 0.7816(3) 1.1880(3) 0.0461(13) Uani 1 1 d . . .
H242 H -0.1738 0.7992 1.1886 0.055 Uiso 1 1 calc R . .
C243 C -0.0278(6) 0.7955(3) 1.2338(3) 0.0592(16) Uani 1 1 d . . .
H24C H 0.0494 0.7791 1.2355 0.071 Uiso 1 1 calc R . .
H24D H -0.0521 0.8224 1.2668 0.071 Uiso 1 1 calc R . .
N250 N 0.2435(3) 0.65365(15) 1.01300(19) 0.0228(8) Uani 1 1 d D . .
H250 H 0.288(3) 0.6786(18) 1.015(2) 0.027 Uiso 1 1 d D . .
C251 C 0.2660(4) 0.6052(2) 1.0614(2) 0.0303(11) Uani 1 1 d . . .
H25A H 0.3430 0.5854 1.0562 0.036 Uiso 1 1 calc R . .
H25B H 0.2075 0.5697 1.0551 0.036 Uiso 1 1 calc R . .
C252 C 0.2641(4) 0.6301(2) 1.1276(2) 0.0396(13) Uani 1 1 d . . .
H252 H 0.2761 0.5989 1.1605 0.048 Uiso 1 1 calc R . .
C253 C 0.2471(5) 0.6914(3) 1.1431(3) 0.0556(16) Uani 1 1 d . . .
H25C H 0.2348 0.7240 1.1115 0.067 Uiso 1 1 calc R . .
H25D H 0.2471 0.7033 1.1861 0.067 Uiso 1 1 calc R . .
N260 N -0.1201(3) 0.54410(15) 1.04359(17) 0.0210(8) Uani 1 1 d D . .
H260 H -0.111(4) 0.5119(14) 1.031(2) 0.025 Uiso 1 1 d D . .
C261 C -0.0741(4) 0.5541(2) 1.1079(2) 0.0343(11) Uani 1 1 d . . .
H26A H -0.0307 0.5962 1.1103 0.041 Uiso 1 1 calc R . .
H26B H -0.0184 0.5184 1.1195 0.041 Uiso 1 1 calc R . .
C262 C -0.1634(5) 0.5557(2) 1.1541(3) 0.0431(13) Uani 1 1 d . . .
H262 H -0.1368 0.5621 1.1967 0.052 Uiso 1 1 calc R . .
C263 C -0.2751(6) 0.5491(3) 1.1420(3) 0.0585(17) Uani 1 1 d . . .
H26C H -0.3060 0.5426 1.1000 0.070 Uiso 1 1 calc R . .
H26D H -0.3255 0.5509 1.1751 0.070 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
P12 N11 P11 123.53(19) . . ?
N13 P11 N11 116.07(16) . . ?
N13 P11 N140 111.7(2) . . ?
N11 P11 N140 105.28(19) . . ?
N13 P11 N110 106.72(17) . . ?
N11 P11 N110 112.36(19) . . ?
N140 P11 N110 104.18(19) . . ?
P13 N12 P12 123.3(2) . . ?
N11 P12 N12 113.29(17) . . ?
N11 P12 N150 108.25(18) . . ?
N12 P12 N150 114.14(19) . . ?
N11 P12 N120 113.60(19) . . ?
N12 P12 N120 107.17(19) . . ?
N150 P12 N120 99.71(19) . . ?
P11 N13 P13 121.04(19) . . ?
N12 P13 N13 115.84(17) . . ?
N12 P13 N130 111.65(19) . . ?
N13 P13 N130 105.97(18) . . ?
N12 P13 N160 105.87(18) . . ?
N13 P13 N160 113.8(2) . . ?
N130 P13 N160 103.0(2) . . ?
P22 N21 P21 123.69(19) . . ?
N23 P21 N21 114.66(16) . . ?
N23 P21 N210 115.47(19) . . ?
N21 P21 N210 106.86(18) . . ?
N23 P21 N240 105.10(19) . . ?
N21 P21 N240 114.95(19) . . ?
N210 P21 N240 98.97(19) . . ?
P22 N22 P23 123.92(19) . . ?
N21 P22 N22 116.74(17) . . ?
N21 P22 N250 115.27(18) . . ?
N22 P22 N250 106.54(17) . . ?
N21 P22 N220 104.60(17) . . ?
N22 P22 N220 112.46(18) . . ?
N250 P22 N220 100.08(19) . . ?
P23 N23 P21 125.82(19) . . ?
N23 P23 N22 114.64(16) . . ?
N23 P23 N260 108.37(19) . . ?
N22 P23 N260 113.83(18) . . ?
N23 P23 N230 113.25(18) . . ?
N22 P23 N230 106.21(19) . . ?
N260 P23 N230 99.62(19) . . ?
C111 N110 P11 120.0(3) . . ?
N110 C111 C112 113.0(4) . . ?
C113 C112 C111 125.9(5) . . ?
C121 N120 P12 118.1(3) . . ?
N120 C121 C122 113.2(4) . . ?
C123 C122 C121 127.0(5) . . ?
C131 N130 P13 120.3(3) . . ?
C332 C131 C132 23.9(11) . . ?
C332 C131 N130 111.7(11) . . ?
C132 C131 N130 112.3(7) . . ?
C133 C132 C131 151.6(15) . . ?
C333 C332 C131 122(2) . . ?
C141 N140 P11 120.6(3) . . ?
C342 C141 N140 123.3(9) . . ?
C342 C141 C142 20.9(7) . . ?
N140 C141 C142 107.6(6) . . ?
C143 C142 C141 129.0(9) . . ?
C343 C342 C141 119.6(14) . . ?
C151 N150 P12 121.7(3) . . ?
N150 C151 C152 114.2(4) . . ?
C153 C152 C151 125.4(5) . . ?
C161 N160 P13 123.1(3) . . ?
N160 C161 C162 111.7(4) . . ?
C163 C162 C161 127.3(5) . . ?
C211 N210 P21 122.3(3) . . ?
N210 C211 C212 110.9(4) . . ?
C213 C212 C211 124.1(5) . . ?
C221 N220 P22 117.6(3) . . ?
N220 C221 C222 115.2(4) . . ?
C223 C222 C221 127.5(6) . . ?
C231 N230 P23 118.5(3) . . ?
N230 C231 C432 109.8(6) . . ?
N230 C231 C232 112.5(5) . . ?
C432 C231 C232 17.7(7) . . ?
C233 C232 C231 120.2(9) . . ?
C433 C432 C231 125.1(15) . . ?
C241 N240 P21 120.9(3) . . ?
N240 C241 C242 112.6(4) . . ?
C243 C242 C241 126.7(5) . . ?
C251 N250 P22 126.3(3) . . ?
N250 C251 C252 115.7(4) . . ?
C253 C252 C251 124.9(5) . . ?
C261 N260 P23 118.7(3) . . ?
N260 C261 C262 114.2(4) . . ?
C263 C262 C261 126.4(5) . . ?
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
N11 P12 1.597(3) . ?
N11 P11 1.602(3) . ?
P11 N13 1.595(3) . ?
P11 N140 1.648(4) . ?
P11 N110 1.653(3) . ?
N12 P13 1.595(3) . ?
N12 P12 1.612(4) . ?
P12 N150 1.634(4) . ?
P12 N120 1.661(4) . ?
N13 P13 1.605(3) . ?
P13 N130 1.640(4) . ?
P13 N160 1.658(4) . ?
N21 P22 1.597(3) . ?
N21 P21 1.612(3) . ?
P21 N23 1.601(3) . ?
P21 N210 1.639(4) . ?
P21 N240 1.664(4) . ?
N22 P22 1.598(3) . ?
N22 P23 1.605(3) . ?
P22 N250 1.636(4) . ?
P22 N220 1.680(4) . ?
N23 P23 1.598(3) . ?
P23 N260 1.647(4) . ?
P23 N230 1.667(4) . ?
N110 C111 1.451(6) . ?
C111 C112 1.505(6) . ?
C112 C113 1.284(8) . ?
N120 C121 1.455(6) . ?
C121 C122 1.496(7) . ?
C122 C123 1.293(7) . ?
N130 C131 1.470(5) . ?
C131 C332 1.438(16) . ?
C131 C132 1.458(11) . ?
C132 C133 1.126(14) . ?
C332 C333 1.104(19) . ?
N140 C141 1.471(6) . ?
C141 C342 1.415(13) . ?
C141 C142 1.576(11) . ?
C142 C143 1.298(12) . ?
C342 C343 1.284(16) . ?
N150 C151 1.449(6) . ?
C151 C152 1.497(6) . ?
C152 C153 1.327(7) . ?
N160 C161 1.453(6) . ?
C161 C162 1.477(6) . ?
C162 C163 1.303(7) . ?
N210 C211 1.459(6) . ?
C211 C212 1.492(6) . ?
C212 C213 1.311(7) . ?
N220 C221 1.456(5) . ?
C221 C222 1.499(7) . ?
C222 C223 1.236(8) . ?
N230 C231 1.464(6) . ?
C231 C432 1.475(11) . ?
C231 C232 1.477(9) . ?
C232 C233 1.331(11) . ?
C432 C433 1.328(15) . ?
N240 C241 1.449(6) . ?
C241 C242 1.480(7) . ?
C242 C243 1.255(7) . ?
N250 C251 1.436(5) . ?
C251 C252 1.504(7) . ?
C252 C253 1.306(7) . ?
N260 C261 1.451(6) . ?
C261 C262 1.479(7) . ?
C262 C263 1.304(8) . ?
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 N23 0.77(2) 2.42(3) 3.158(5) 162(5) 1_655
N130 H130 N220 0.76(2) 2.47(3) 3.190(5) 161(5) .
N140 H140 N240 0.77(2) 2.64(3) 3.389(5) 165(5) 1_655
N150 H150 N12 0.76(2) 2.28(3) 3.017(5) 164(5) 3_677
N160 H160 N21 0.76(2) 2.71(3) 3.433(5) 158(5) .
N210 H210 N11 0.72(2) 2.26(2) 2.975(5) 171(5) 1_455
N250 H250 N13 0.72(2) 2.37(2) 3.086(5) 169(5) .
N260 H260 N22 0.72(2) 2.42(3) 3.105(5) 160(5) 3_567
