#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:08:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204691.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_7204691
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Krishnan, Venkatasubbaiah'
'Thangavelu Senthil Andavan, Gurusamy'
'Steiner, Alexander'
'Zacchini, Stefano'
_publ_section_title
;
 Cyclophosphazene supramolecular assemblies: N?H?N and C?H?N mediated
 supramolecular networks in the crystal structures of N3P3[N(Me)NH2]6
 and spiro-N3P3[O2C12H8][N(Me)NH2]4
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              245
_journal_paper_doi               10.1039/b305694e
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C16 H28 N11 O2 P3'
_chemical_formula_weight         499.40
_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                 90.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.227(3)
_cell_length_b                   31.187(6)
_cell_length_c                   8.3154(17)
_cell_measurement_temperature    150(2)
_cell_volume                     4467.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13539
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '(SADABS, Sheldrick 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0591
_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)+(0.0822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                3501
_reflns_number_total             4725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305694e.txt
_cod_data_source_block           Compound_2
_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_cell_volume        4467.1(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204691
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
C1 C 0.5657(4) 0.6766(2) -0.3601(11) 0.060(2) Uani 1 1 d . . .
H1A H 0.5745 0.6876 -0.4661 0.090 Uiso 1 1 calc R . .
H1B H 0.6071 0.6856 -0.2891 0.090 Uiso 1 1 calc R . .
H1C H 0.5173 0.6874 -0.3214 0.090 Uiso 1 1 calc R . .
C2 C 0.6406(3) 0.54370(17) -0.3215(9) 0.0336(17) Uani 1 1 d . . .
H2A H 0.6824 0.5614 -0.2824 0.050 Uiso 1 1 calc R . .
H2B H 0.6319 0.5492 -0.4340 0.050 Uiso 1 1 calc R . .
H2C H 0.6539 0.5141 -0.3063 0.050 Uiso 1 1 calc R . .
C3 C 0.6679(4) 0.54590(18) 0.1232(10) 0.051(2) Uani 1 1 d . . .
H3A H 0.7110 0.5269 0.1421 0.076 Uiso 1 1 calc R . .
H3B H 0.6561 0.5470 0.0101 0.076 Uiso 1 1 calc R . .
H3C H 0.6235 0.5356 0.1798 0.076 Uiso 1 1 calc R . .
C4 C 0.6492(4) 0.71210(19) 0.1398(13) 0.065(3) Uani 1 1 d . . .
H4A H 0.6801 0.7331 0.1958 0.097 Uiso 1 1 calc R . .
H4B H 0.5985 0.7109 0.1856 0.097 Uiso 1 1 calc R . .
H4C H 0.6447 0.7198 0.0282 0.097 Uiso 1 1 calc R . .
C5 C 0.3515(3) 0.58531(16) 0.1632(8) 0.0256(15) Uani 1 1 d . . .
C6 C 0.3229(3) 0.54927(18) 0.0970(9) 0.0363(17) Uani 1 1 d . . .
H6 H 0.3561 0.5291 0.0526 0.044 Uiso 1 1 calc R . .
C7 C 0.2434(4) 0.5424(2) 0.0953(10) 0.045(2) Uani 1 1 d . . .
H7 H 0.2223 0.5184 0.0448 0.054 Uiso 1 1 calc R . .
C8 C 0.1965(4) 0.5716(2) 0.1690(10) 0.045(2) Uani 1 1 d . . .
H8 H 0.1434 0.5665 0.1735 0.054 Uiso 1 1 calc R . .
C9 C 0.2262(3) 0.6077(2) 0.2355(9) 0.0383(18) Uani 1 1 d . . .
H9 H 0.1933 0.6271 0.2853 0.046 Uiso 1 1 calc R . .
C10 C 0.3055(3) 0.61630(17) 0.2302(9) 0.0333(16) Uani 1 1 d . . .
C11 C 0.3364(3) 0.65595(18) 0.2926(8) 0.0310(15) Uani 1 1 d . . .
C12 C 0.3089(4) 0.6755(2) 0.4306(9) 0.0434(18) Uani 1 1 d . . .
H12 H 0.2688 0.6623 0.4854 0.052 Uiso 1 1 calc R . .
C13 C 0.3379(4) 0.7131(2) 0.4892(9) 0.048(2) Uani 1 1 d . . .
H13 H 0.3183 0.7250 0.5828 0.058 Uiso 1 1 calc R . .
C14 C 0.3959(4) 0.73317(19) 0.4091(10) 0.051(2) Uani 1 1 d . . .
H14 H 0.4163 0.7588 0.4481 0.061 Uiso 1 1 calc R . .
C15 C 0.4237(4) 0.71589(17) 0.2737(9) 0.0390(17) Uani 1 1 d . . .
H15 H 0.4628 0.7298 0.2181 0.047 Uiso 1 1 calc R . .
C16 C 0.3947(3) 0.67784(17) 0.2176(8) 0.0287(15) Uani 1 1 d . . .
C17 C 1.0362(4) 0.32479(19) 0.9008(10) 0.054(2) Uani 1 1 d . . .
H17A H 0.9817 0.3185 0.9024 0.081 Uiso 1 1 calc R . .
H17B H 1.0612 0.3124 0.9937 0.081 Uiso 1 1 calc R . .
H17C H 1.0583 0.3130 0.8052 0.081 Uiso 1 1 calc R . .
C18 C 1.0063(4) 0.47763(19) 0.7791(11) 0.052(2) Uani 1 1 d . . .
H18D H 1.0271 0.5058 0.7625 0.078 Uiso 1 1 calc R . .
H18E H 0.9847 0.4759 0.8846 0.078 Uiso 1 1 calc R . .
H18F H 0.9664 0.4720 0.6999 0.078 Uiso 1 1 calc R . .
C19 C 1.1370(4) 0.2819(2) 0.3310(13) 0.072(3) Uani 1 1 d . . .
H19A H 1.1497 0.2539 0.3708 0.108 Uiso 1 1 calc R . .
H19B H 1.1652 0.2873 0.2344 0.108 Uiso 1 1 calc R . .
H19C H 1.0822 0.2835 0.3081 0.108 Uiso 1 1 calc R . .
C20 C 1.1608(5) 0.4362(2) 0.3646(12) 0.067(2) Uani 1 1 d . . .
H20D H 1.1156 0.4410 0.2982 0.100 Uiso 1 1 calc R . .
H20E H 1.2037 0.4522 0.3228 0.100 Uiso 1 1 calc R . .
H20F H 1.1508 0.4455 0.4724 0.100 Uiso 1 1 calc R . .
C21 C 0.8701(3) 0.32427(18) 0.3154(8) 0.0310(15) Uani 1 1 d . . .
C22 C 0.8920(4) 0.2844(2) 0.2646(9) 0.0451(18) Uani 1 1 d . . .
H22 H 0.9296 0.2689 0.3213 0.054 Uiso 1 1 calc R . .
C23 C 0.8575(5) 0.2677(3) 0.1280(11) 0.069(3) Uani 1 1 d . . .
H23 H 0.8716 0.2406 0.0920 0.083 Uiso 1 1 calc R . .
C24 C 0.8028(6) 0.2907(3) 0.0452(11) 0.080(3) Uani 1 1 d . . .
H24 H 0.7801 0.2795 -0.0479 0.096 Uiso 1 1 calc R . .
C25 C 0.7815(5) 0.3300(3) 0.0992(10) 0.064(2) Uani 1 1 d . . .
H25 H 0.7434 0.3452 0.0430 0.077 Uiso 1 1 calc R . .
C26 C 0.8150(3) 0.3478(2) 0.2359(9) 0.0414(18) Uani 1 1 d . . .
C27 C 0.7920(4) 0.3904(2) 0.2952(8) 0.0395(18) Uani 1 1 d . . .
C28 C 0.7150(4) 0.4037(3) 0.2977(10) 0.057(2) Uani 1 1 d . . .
H28 H 0.6762 0.3858 0.2573 0.069 Uiso 1 1 calc R . .
C29 C 0.6957(5) 0.4429(3) 0.3588(13) 0.072(3) Uani 1 1 d . . .
H29 H 0.6438 0.4510 0.3632 0.086 Uiso 1 1 calc R . .
C30 C 0.7501(5) 0.4690(3) 0.4114(10) 0.062(2) Uani 1 1 d . . .
H30 H 0.7356 0.4957 0.4503 0.074 Uiso 1 1 calc R . .
C31 C 0.8280(4) 0.45844(19) 0.4115(9) 0.0444(19) Uani 1 1 d . . .
H31 H 0.8660 0.4770 0.4510 0.053 Uiso 1 1 calc R . .
C32 C 0.8460(3) 0.41909(19) 0.3501(9) 0.0340(17) Uani 1 1 d . . .
N1 N 0.4825(3) 0.60880(14) -0.1077(6) 0.0284(12) Uani 1 1 d . . .
N2 N 0.6364(3) 0.62159(14) -0.0935(7) 0.0302(13) Uani 1 1 d . . .
N3 N 0.5529(3) 0.63228(14) 0.1698(6) 0.0295(12) Uani 1 1 d . . .
N4 N 0.5630(3) 0.63001(16) -0.3656(7) 0.0411(15) Uani 1 1 d . . .
N5 N 0.5024(4) 0.6132(2) -0.4634(8) 0.0545(17) Uani 1 1 d D . .
H500 H 0.519(4) 0.617(2) -0.589(4) 0.082 Uiso 1 1 d D . .
H501 H 0.451(3) 0.625(2) -0.402(9) 0.082 Uiso 1 1 d D . .
N6 N 0.5736(3) 0.55307(15) -0.2375(7) 0.0369(14) Uani 1 1 d . . .
N7 N 0.5090(4) 0.5243(2) -0.2741(12) 0.081(3) Uani 1 1 d D . .
H700 H 0.524(5) 0.4901(11) -0.277(14) 0.122 Uiso 1 1 d D . .
H701 H 0.453(3) 0.534(3) -0.226(13) 0.122 Uiso 1 1 d D . .
N8 N 0.6880(3) 0.58906(15) 0.1808(7) 0.0354(13) Uani 1 1 d . . .
N9 N 0.6909(4) 0.58905(18) 0.3530(9) 0.0522(17) Uani 1 1 d D . .
H900 H 0.648(3) 0.6102(18) 0.407(10) 0.078 Uiso 1 1 d D . .
H901 H 0.738(3) 0.6126(19) 0.364(10) 0.078 Uiso 1 1 d D . .
N10 N 0.6860(3) 0.67051(14) 0.1542(8) 0.0419(15) Uani 1 1 d . . .
N11 N 0.7644(3) 0.67298(19) 0.1034(9) 0.0535(18) Uani 1 1 d D . .
H110 H 0.781(4) 0.6393(10) 0.093(11) 0.080 Uiso 1 1 d D . .
H111 H 0.768(5) 0.670(2) -0.028(3) 0.080 Uiso 1 1 d D . .
N12 N 0.9707(3) 0.39263(15) 0.6329(7) 0.0291(12) Uani 1 1 d . . .
N13 N 1.1228(3) 0.37522(15) 0.6408(7) 0.0331(13) Uani 1 1 d . . .
N14 N 1.0380(3) 0.35995(14) 0.3730(7) 0.0310(13) Uani 1 1 d . . .
N15 N 1.0476(3) 0.37118(15) 0.9024(7) 0.0375(14) Uani 1 1 d . . .
N16 N 0.9956(3) 0.39311(19) 1.0059(8) 0.0493(16) Uani 1 1 d D . .
H160 H 1.012(4) 0.381(2) 1.126(5) 0.074 Uiso 1 1 d D . .
H161 H 0.938(2) 0.385(2) 0.960(10) 0.074 Uiso 1 1 d D . .
N17 N 1.0681(3) 0.44594(15) 0.7642(7) 0.0383(14) Uani 1 1 d . . .
N18 N 1.1333(4) 0.45435(18) 0.8707(9) 0.0556(18) Uani 1 1 d D . .
H180 H 1.133(5) 0.436(2) 0.983(6) 0.083 Uiso 1 1 d D . .
H181 H 1.127(4) 0.4870(13) 0.826(10) 0.083 Uiso 1 1 d D . .
N19 N 1.1569(3) 0.31232(18) 0.4457(9) 0.0559(18) Uani 1 1 d . . .
N20 N 1.2373(5) 0.3086(3) 0.4949(12) 0.094(3) Uani 1 1 d D . .
H200 H 1.237(7) 0.309(4) 0.626(3) 0.142 Uiso 1 1 d D . .
H201 H 1.264(6) 0.333(3) 0.418(12) 0.142 Uiso 1 1 d D . .
N21 N 1.1790(3) 0.39256(18) 0.3651(8) 0.0467(15) Uani 1 1 d . . .
N22 N 1.1953(4) 0.3767(2) 0.2101(9) 0.070(2) Uani 1 1 d D . .
H220 H 1.178(5) 0.4088(15) 0.170(12) 0.105 Uiso 1 1 d D . .
H221 H 1.253(3) 0.382(3) 0.160(11) 0.105 Uiso 1 1 d D . .
O1 O 0.4320(2) 0.58964(11) 0.1764(5) 0.0239(9) Uani 1 1 d . . .
O2 O 0.4205(2) 0.66281(10) 0.0701(5) 0.0267(10) Uani 1 1 d . . .
O3 O 0.9002(2) 0.33869(11) 0.4603(5) 0.0279(10) Uani 1 1 d . . .
O4 O 0.9248(2) 0.40876(10) 0.3411(5) 0.0264(10) Uani 1 1 d . . .
P1 P 0.47773(8) 0.62268(4) 0.0702(2) 0.0240(4) Uani 1 1 d . . .
P2 P 0.56389(9) 0.60414(5) -0.1931(2) 0.0284(4) Uani 1 1 d . . .
P3 P 0.63656(9) 0.62841(5) 0.0924(2) 0.0318(5) Uani 1 1 d . . .
P4 P 0.96397(8) 0.37562(4) 0.4584(2) 0.0256(4) Uani 1 1 d . . .
P5 P 1.05113(9) 0.39564(5) 0.7270(2) 0.0299(4) Uani 1 1 d . . .
P6 P 1.12059(9) 0.36081(5) 0.4598(2) 0.0336(5) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C5 C10 123.1(5) . . ?
C6 C5 O1 118.1(5) . . ?
C10 C5 O1 118.6(5) . . ?
C5 C6 C7 119.3(6) . . ?
C8 C7 C6 118.9(7) . . ?
C9 C8 C7 121.0(6) . . ?
C8 C9 C10 120.8(6) . . ?
C5 C10 C9 116.7(6) . . ?
C5 C10 C11 122.5(5) . . ?
C9 C10 C11 120.7(5) . . ?
C16 C11 C12 114.8(6) . . ?
C16 C11 C10 122.2(6) . . ?
C12 C11 C10 123.0(6) . . ?
C13 C12 C11 123.1(6) . . ?
C12 C13 C14 119.2(7) . . ?
C15 C14 C13 120.0(7) . . ?
C14 C15 C16 120.1(7) . . ?
C15 C16 C11 122.9(6) . . ?
C15 C16 O2 118.2(5) . . ?
C11 C16 O2 118.6(5) . . ?
C26 C21 C22 122.3(7) . . ?
C26 C21 O3 119.8(6) . . ?
C22 C21 O3 117.6(6) . . ?
C21 C22 C23 118.7(8) . . ?
C24 C23 C22 120.3(8) . . ?
C25 C24 C23 119.7(8) . . ?
C24 C25 C26 121.6(9) . . ?
C21 C26 C25 117.3(7) . . ?
C21 C26 C27 120.8(6) . . ?
C25 C26 C27 121.8(7) . . ?
C32 C27 C28 116.4(6) . . ?
C32 C27 C26 121.2(5) . . ?
C28 C27 C26 122.5(7) . . ?
C29 C28 C27 120.7(8) . . ?
C30 C29 C28 120.2(7) . . ?
C29 C30 C31 122.8(8) . . ?
C32 C31 C30 116.1(7) . . ?
C27 C32 C31 123.9(6) . . ?
C27 C32 O4 119.2(5) . . ?
C31 C32 O4 116.9(6) . . ?
P1 N1 P2 121.0(3) . . ?
P3 N2 P2 123.7(3) . . ?
P1 N3 P3 121.4(3) . . ?
N5 N4 C1 114.3(6) . . ?
N5 N4 P2 108.5(4) . . ?
C1 N4 P2 117.5(5) . . ?
C2 N6 N7 113.7(5) . . ?
C2 N6 P2 113.9(4) . . ?
N7 N6 P2 124.3(4) . . ?
N9 N8 C3 109.3(5) . . ?
N9 N8 P3 116.6(4) . . ?
C3 N8 P3 114.1(4) . . ?
N11 N10 C4 110.1(5) . . ?
N11 N10 P3 116.1(4) . . ?
C4 N10 P3 117.8(5) . . ?
P4 N12 P5 122.4(3) . . ?
P6 N13 P5 123.0(3) . . ?
P4 N14 P6 121.7(4) . . ?
N16 N15 C17 113.3(5) . . ?
N16 N15 P5 110.1(4) . . ?
C17 N15 P5 117.2(5) . . ?
N18 N17 C18 112.7(5) . . ?
N18 N17 P5 115.4(4) . . ?
C18 N17 P5 122.7(4) . . ?
C19 N19 N20 111.6(6) . . ?
C19 N19 P6 126.1(5) . . ?
N20 N19 P6 114.8(5) . . ?
C20 N21 N22 112.7(7) . . ?
C20 N21 P6 117.1(5) . . ?
N22 N21 P6 111.3(5) . . ?
C5 O1 P1 121.6(4) . . ?
C16 O2 P1 118.1(4) . . ?
C21 O3 P4 118.5(4) . . ?
C32 O4 P4 121.8(4) . . ?
N1 P1 N3 120.5(3) . . ?
N1 P1 O1 112.8(2) . . ?
N3 P1 O1 104.3(2) . . ?
N1 P1 O2 105.2(3) . . ?
N3 P1 O2 111.0(2) . . ?
O1 P1 O2 101.49(19) . . ?
N2 P2 N1 115.4(3) . . ?
N2 P2 N6 111.6(3) . . ?
N1 P2 N6 106.4(2) . . ?
N2 P2 N4 106.5(3) . . ?
N1 P2 N4 110.4(3) . . ?
N6 P2 N4 106.2(3) . . ?
N2 P3 N3 115.0(3) . . ?
N2 P3 N10 114.3(3) . . ?
N3 P3 N10 106.3(3) . . ?
N2 P3 N8 109.1(3) . . ?
N3 P3 N8 110.7(3) . . ?
N10 P3 N8 100.4(3) . . ?
N12 P4 N14 119.2(3) . . ?
N12 P4 O4 112.5(2) . . ?
N14 P4 O4 105.8(3) . . ?
N12 P4 O3 106.3(2) . . ?
N14 P4 O3 110.5(2) . . ?
O4 P4 O3 101.1(2) . . ?
N13 P5 N12 116.0(3) . . ?
N13 P5 N17 109.7(3) . . ?
N12 P5 N17 107.7(3) . . ?
N13 P5 N15 104.9(3) . . ?
N12 P5 N15 111.4(3) . . ?
N17 P5 N15 106.7(3) . . ?
N13 P6 N14 116.7(3) . . ?
N13 P6 N21 106.5(3) . . ?
N14 P6 N21 110.4(3) . . ?
N13 P6 N19 109.2(3) . . ?
N14 P6 N19 107.0(3) . . ?
N21 P6 N19 106.7(3) . . ?
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
C1 N4 1.455(8) . ?
C2 N6 1.390(7) . ?
C3 N8 1.468(8) . ?
C4 N10 1.448(8) . ?
C5 C6 1.342(8) . ?
C5 C10 1.373(8) . ?
C5 O1 1.397(6) . ?
C6 C7 1.386(8) . ?
C7 C8 1.368(9) . ?
C8 C9 1.352(9) . ?
C9 C10 1.394(8) . ?
C10 C11 1.440(9) . ?
C11 C16 1.373(8) . ?
C11 C12 1.389(9) . ?
C12 C13 1.362(9) . ?
C13 C14 1.362(9) . ?
C14 C15 1.343(10) . ?
C15 C16 1.367(8) . ?
C16 O2 1.392(7) . ?
C17 N15 1.460(8) . ?
C18 N17 1.460(7) . ?
C19 N19 1.384(10) . ?
C20 N21 1.397(9) . ?
C21 C26 1.363(9) . ?
C21 C22 1.369(9) . ?
C21 O3 1.379(8) . ?
C22 C23 1.376(11) . ?
C23 C24 1.362(12) . ?
C24 C25 1.358(12) . ?
C25 C26 1.384(11) . ?
C26 C27 1.471(9) . ?
C27 C32 1.365(9) . ?
C27 C28 1.391(9) . ?
C28 C29 1.367(12) . ?
C29 C30 1.311(12) . ?
C30 C31 1.382(9) . ?
C31 C32 1.367(9) . ?
C32 O4 1.399(6) . ?
N1 P1 1.545(6) . ?
N1 P2 1.589(5) . ?
N2 P3 1.560(6) . ?
N2 P2 1.584(5) . ?
N3 P1 1.555(5) . ?
N3 P3 1.593(5) . ?
N4 N5 1.413(8) . ?
N4 P2 1.645(6) . ?
N6 N7 1.458(8) . ?
N6 P2 1.644(5) . ?
N8 N9 1.432(9) . ?
N8 P3 1.677(5) . ?
N10 N11 1.424(8) . ?
N10 P3 1.643(5) . ?
N12 P4 1.547(5) . ?
N12 P5 1.583(5) . ?
N13 P6 1.571(6) . ?
N13 P5 1.572(5) . ?
N14 P4 1.548(5) . ?
N14 P6 1.586(5) . ?
N15 N16 1.426(7) . ?
N15 P5 1.648(6) . ?
N17 N18 1.443(8) . ?
N17 P5 1.625(5) . ?
N19 N20 1.441(9) . ?
N19 P6 1.641(5) . ?
N21 N22 1.413(9) . ?
N21 P6 1.624(6) . ?
O1 P1 1.576(4) . ?
O2 P1 1.593(4) . ?
O3 P4 1.592(4) . ?
O4 P4 1.567(4) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C5 C6 C7 -0.1(10) . . . . ?
O1 C5 C6 C7 174.3(6) . . . . ?
C5 C6 C7 C8 -3.5(11) . . . . ?
C6 C7 C8 C9 3.4(11) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
C6 C5 C10 C9 3.7(10) . . . . ?
O1 C5 C10 C9 -170.8(6) . . . . ?
C6 C5 C10 C11 -176.3(6) . . . . ?
O1 C5 C10 C11 9.2(10) . . . . ?
C8 C9 C10 C5 -3.7(10) . . . . ?
C8 C9 C10 C11 176.3(6) . . . . ?
C5 C10 C11 C16 39.4(10) . . . . ?
C9 C10 C11 C16 -140.6(7) . . . . ?
C5 C10 C11 C12 -142.0(7) . . . . ?
C9 C10 C11 C12 38.0(10) . . . . ?
C16 C11 C12 C13 -1.0(10) . . . . ?
C10 C11 C12 C13 -179.6(6) . . . . ?
C11 C12 C13 C14 0.8(11) . . . . ?
C12 C13 C14 C15 0.2(11) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C14 C15 C16 C11 0.9(10) . . . . ?
C14 C15 C16 O2 174.8(6) . . . . ?
C12 C11 C16 C15 0.1(9) . . . . ?
C10 C11 C16 C15 178.8(6) . . . . ?
C12 C11 C16 O2 -173.8(5) . . . . ?
C10 C11 C16 O2 4.9(9) . . . . ?
C26 C21 C22 C23 0.4(9) . . . . ?
O3 C21 C22 C23 174.2(6) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C22 C23 C24 C25 -0.9(12) . . . . ?
C23 C24 C25 C26 1.1(12) . . . . ?
C22 C21 C26 C25 -0.3(9) . . . . ?
O3 C21 C26 C25 -173.9(6) . . . . ?
C22 C21 C26 C27 179.1(6) . . . . ?
O3 C21 C26 C27 5.4(8) . . . . ?
C24 C25 C26 C21 -0.5(10) . . . . ?
C24 C25 C26 C27 -179.8(7) . . . . ?
C21 C26 C27 C32 42.8(9) . . . . ?
C25 C26 C27 C32 -137.9(7) . . . . ?
C21 C26 C27 C28 -137.7(7) . . . . ?
C25 C26 C27 C28 41.6(10) . . . . ?
C32 C27 C28 C29 -2.7(11) . . . . ?
C26 C27 C28 C29 177.7(7) . . . . ?
C27 C28 C29 C30 2.2(13) . . . . ?
C28 C29 C30 C31 -1.4(14) . . . . ?
C29 C30 C31 C32 1.2(12) . . . . ?
C28 C27 C32 C31 2.7(11) . . . . ?
C26 C27 C32 C31 -177.8(7) . . . . ?
C28 C27 C32 O4 -175.9(6) . . . . ?
C26 C27 C32 O4 3.7(10) . . . . ?
C30 C31 C32 C27 -1.9(11) . . . . ?
C30 C31 C32 O4 176.7(6) . . . . ?
C6 C5 O1 P1 109.8(5) . . . . ?
C10 C5 O1 P1 -75.5(7) . . . . ?
C15 C16 O2 P1 107.7(5) . . . . ?
C11 C16 O2 P1 -78.1(6) . . . . ?
C26 C21 O3 P4 -78.2(6) . . . . ?
C22 C21 O3 P4 107.9(5) . . . . ?
C27 C32 O4 P4 -74.5(7) . . . . ?
C31 C32 O4 P4 106.8(6) . . . . ?
P2 N1 P1 N3 -0.2(4) . . . . ?
P2 N1 P1 O1 -124.2(3) . . . . ?
P2 N1 P1 O2 126.1(3) . . . . ?
P3 N3 P1 N1 0.3(4) . . . . ?
P3 N3 P1 O1 128.3(3) . . . . ?
P3 N3 P1 O2 -123.2(3) . . . . ?
C5 O1 P1 N1 -72.3(5) . . . . ?
C5 O1 P1 N3 155.1(4) . . . . ?
C5 O1 P1 O2 39.7(5) . . . . ?
C16 O2 P1 N1 169.4(4) . . . . ?
C16 O2 P1 N3 -58.7(4) . . . . ?
C16 O2 P1 O1 51.7(4) . . . . ?
P3 N2 P2 N1 20.3(4) . . . . ?
P3 N2 P2 N6 -101.3(4) . . . . ?
P3 N2 P2 N4 143.2(3) . . . . ?
P1 N1 P2 N2 -9.3(4) . . . . ?
P1 N1 P2 N6 115.0(4) . . . . ?
P1 N1 P2 N4 -130.1(3) . . . . ?
C2 N6 P2 N2 -56.6(6) . . . . ?
N7 N6 P2 N2 156.8(6) . . . . ?
C2 N6 P2 N1 176.7(5) . . . . ?
N7 N6 P2 N1 30.1(7) . . . . ?
C2 N6 P2 N4 59.1(5) . . . . ?
N7 N6 P2 N4 -87.6(7) . . . . ?
N5 N4 P2 N2 175.8(4) . . . . ?
C1 N4 P2 N2 -52.6(5) . . . . ?
N5 N4 P2 N1 -58.3(5) . . . . ?
C1 N4 P2 N1 73.3(6) . . . . ?
N5 N4 P2 N6 56.7(4) . . . . ?
C1 N4 P2 N6 -171.7(5) . . . . ?
P2 N2 P3 N3 -20.1(4) . . . . ?
P2 N2 P3 N10 -143.6(3) . . . . ?
P2 N2 P3 N8 105.0(4) . . . . ?
P1 N3 P3 N2 9.2(4) . . . . ?
P1 N3 P3 N10 136.8(3) . . . . ?
P1 N3 P3 N8 -115.0(4) . . . . ?
N11 N10 P3 N2 -54.1(6) . . . . ?
C4 N10 P3 N2 79.5(6) . . . . ?
N11 N10 P3 N3 177.9(5) . . . . ?
C4 N10 P3 N3 -48.5(7) . . . . ?
N11 N10 P3 N8 62.6(6) . . . . ?
C4 N10 P3 N8 -163.8(6) . . . . ?
N9 N8 P3 N2 -176.8(4) . . . . ?
C3 N8 P3 N2 -47.9(5) . . . . ?
N9 N8 P3 N3 -49.3(5) . . . . ?
C3 N8 P3 N3 79.6(5) . . . . ?
N9 N8 P3 N10 62.7(5) . . . . ?
C3 N8 P3 N10 -168.4(5) . . . . ?
P5 N12 P4 N14 1.4(5) . . . . ?
P5 N12 P4 O4 -123.3(3) . . . . ?
P5 N12 P4 O3 126.9(3) . . . . ?
P6 N14 P4 N12 0.1(5) . . . . ?
P6 N14 P4 O4 128.0(3) . . . . ?
P6 N14 P4 O3 -123.4(3) . . . . ?
C32 O4 P4 N12 -69.7(5) . . . . ?
C32 O4 P4 N14 158.5(5) . . . . ?
C32 O4 P4 O3 43.3(5) . . . . ?
C21 O3 P4 N12 166.0(4) . . . . ?
C21 O3 P4 N14 -63.3(5) . . . . ?
C21 O3 P4 O4 48.4(4) . . . . ?
P6 N13 P5 N12 11.9(5) . . . . ?
P6 N13 P5 N17 -110.5(4) . . . . ?
P6 N13 P5 N15 135.2(4) . . . . ?
P4 N12 P5 N13 -7.0(5) . . . . ?
P4 N12 P5 N17 116.4(4) . . . . ?
P4 N12 P5 N15 -126.9(4) . . . . ?
N18 N17 P5 N13 -61.9(6) . . . . ?
C18 N17 P5 N13 153.7(6) . . . . ?
N18 N17 P5 N12 170.9(4) . . . . ?
C18 N17 P5 N12 26.5(7) . . . . ?
N18 N17 P5 N15 51.2(5) . . . . ?
C18 N17 P5 N15 -93.2(6) . . . . ?
N16 N15 P5 N13 167.5(4) . . . . ?
C17 N15 P5 N13 -61.0(5) . . . . ?
N16 N15 P5 N12 -66.2(5) . . . . ?
C17 N15 P5 N12 65.3(5) . . . . ?
N16 N15 P5 N17 51.1(5) . . . . ?
C17 N15 P5 N17 -177.4(5) . . . . ?
P5 N13 P6 N14 -10.6(5) . . . . ?
P5 N13 P6 N21 113.2(4) . . . . ?
P5 N13 P6 N19 -132.0(4) . . . . ?
P4 N14 P6 N13 4.3(5) . . . . ?
P4 N14 P6 N21 -117.5(4) . . . . ?
P4 N14 P6 N19 126.8(4) . . . . ?
C20 N21 P6 N13 -61.8(7) . . . . ?
N22 N21 P6 N13 166.6(5) . . . . ?
C20 N21 P6 N14 65.7(7) . . . . ?
N22 N21 P6 N14 -65.8(5) . . . . ?
C20 N21 P6 N19 -178.3(6) . . . . ?
N22 N21 P6 N19 50.1(6) . . . . ?
C19 N19 P6 N13 150.6(7) . . . . ?
N20 N19 P6 N13 -62.6(7) . . . . ?
C19 N19 P6 N14 23.5(8) . . . . ?
N20 N19 P6 N14 170.3(7) . . . . ?
C19 N19 P6 N21 -94.7(7) . . . . ?
N20 N19 P6 N21 52.2(8) . . . . ?
