#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310443.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_4310443
loop_
_publ_author_name
'Michael Harmjanz'
'Ingmar M. Piglosiewicz'
'Brian L. Scott'
'Carol J. Burns'
_publ_contact_author_address
;
 Los Alamos National Laboratory, MS J514, Los Alamos NM 87544
;
_publ_contact_author_email       mharm@lanl.gov
_publ_contact_author_name
;
 Michael Harmjanz, Ingmar M. Piglosiewicz, Brian, L. Scott, Carol J. Burns
;
_publ_section_title
;
 Generation of Spirotricyclic Site-Differentiated Cyclotriphosphazenes: A
 Solvent-Free Approach to Multidentate N/O Donor Ligand Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              642
_journal_page_last               650
_journal_paper_doi               10.1021/ic034990b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C44 H56 N5 O12 P3'
_chemical_formula_weight         939.85
_chemical_name_common            'compound 3h'
_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                 111.527(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.214(9)
_cell_length_b                   11.700(4)
_cell_length_c                   18.977(8)
_cell_measurement_temperature    203(2)
_cell_volume                     4588(3)
_computing_cell_refinement       'Bruker SAINT 4.05'
_computing_data_collection       'Bruker SMART 4.210'
_computing_data_reduction        'Bruker SAINT 4.05'
_computing_molecular_graphics    'SHELXTL/NT 5.10'
_computing_publication_material  'SHELXTL/NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4/PC'
_diffrn_measurement_method       'φ scans'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28104
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.817
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0972
_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)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                6653
_reflns_number_total             8284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034990bsi20031021_052857_1.cif
_cod_data_source_block           3h
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310443
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
P1 P 0.29490(4) 0.34405(8) 0.33071(6) 0.0302(3) Uani 1 1 d . . .
P2 P 0.19299(4) 0.49540(8) 0.26540(5) 0.0278(2) Uani 1 1 d . . .
P3 P 0.16704(4) 0.27149(8) 0.28881(6) 0.0285(2) Uani 1 1 d . . .
O1 O 0.24659(14) 0.3553(3) 0.54724(17) 0.0535(8) Uani 1 1 d . . .
O2 O 0.19651(17) 0.5937(3) 0.5360(2) 0.0701(10) Uani 1 1 d . . .
O3 O 0.32018(19) 0.7044(3) 0.57373(19) 0.0692(10) Uani 1 1 d . . .
O4 O 0.40174(17) 0.5558(3) 0.52871(19) 0.0608(9) Uani 1 1 d . . .
O5 O 0.4473(4) 0.1692(8) 0.2442(4) 0.045(2) Uani 0.50 1 d P . .
O5' O 0.4189(5) 0.1610(9) 0.2050(7) 0.080(3) Uani 0.50 1 d P . .
O6 O 0.50264(18) 0.2273(3) 0.1294(2) 0.0702(10) Uani 1 1 d . . .
O7 O 0.4755(2) 0.4716(3) 0.0854(2) 0.0863(12) Uani 1 1 d . . .
O8 O 0.37432(19) 0.4913(3) 0.14835(19) 0.0663(10) Uani 1 1 d . . .
O9 O 0.13114(12) 0.2469(2) 0.34640(15) 0.0335(6) Uani 1 1 d . . .
O10 O 0.13867(11) 0.1734(2) 0.22663(14) 0.0316(6) Uani 1 1 d . . .
O11 O 0.17700(12) 0.5878(2) 0.31794(14) 0.0311(6) Uani 1 1 d . . .
O12 O 0.17568(11) 0.5646(2) 0.18760(14) 0.0309(6) Uani 1 1 d . . .
N1 N 0.26705(14) 0.4661(3) 0.29412(19) 0.0351(8) Uani 1 1 d . . .
N2 N 0.14299(14) 0.3942(3) 0.25619(18) 0.0337(8) Uani 1 1 d . . .
N3 N 0.24188(14) 0.2472(2) 0.32542(18) 0.0329(7) Uani 1 1 d . . .
N4 N 0.34093(14) 0.3514(3) 0.42189(18) 0.0355(8) Uani 1 1 d . . .
N5 N 0.34286(15) 0.3022(3) 0.28646(19) 0.0367(8) Uani 1 1 d . . .
C1 C 0.3153(2) 0.3226(4) 0.4811(2) 0.0390(10) Uani 1 1 d . . .
H1A H 0.3514 0.3182 0.5292 0.047 Uiso 1 1 calc R . .
H1B H 0.2960 0.2471 0.4703 0.047 Uiso 1 1 calc R . .
C2 C 0.2656(2) 0.4042(4) 0.4899(2) 0.0414(10) Uani 1 1 d . . .
H2A H 0.2844 0.4793 0.5050 0.050 Uiso 1 1 calc R . .
H2B H 0.2288 0.4112 0.4427 0.050 Uiso 1 1 calc R . .
C3 C 0.1865(2) 0.3950(5) 0.5483(3) 0.0659(14) Uani 1 1 d . . .
H3A H 0.1706 0.3398 0.5755 0.079 Uiso 1 1 calc R . .
H3B H 0.1556 0.3978 0.4966 0.079 Uiso 1 1 calc R . .
C4 C 0.1884(3) 0.5079(5) 0.5830(3) 0.0748(16) Uani 1 1 d . . .
H4A H 0.1484 0.5207 0.5914 0.090 Uiso 1 1 calc R . .
H4B H 0.2238 0.5106 0.6317 0.090 Uiso 1 1 calc R . .
C5 C 0.2140(3) 0.7041(5) 0.5732(4) 0.087(2) Uani 1 1 d . . .
H5A H 0.1882 0.7172 0.6040 0.104 Uiso 1 1 calc R . .
H5B H 0.2033 0.7633 0.5348 0.104 Uiso 1 1 calc R . .
C6 C 0.2832(4) 0.7141(5) 0.6216(3) 0.0849(19) Uani 1 1 d . . .
H6A H 0.2914 0.7873 0.6475 0.102 Uiso 1 1 calc R . .
H6B H 0.2953 0.6540 0.6595 0.102 Uiso 1 1 calc R . .
C7 C 0.3872(3) 0.6972(5) 0.6110(3) 0.0781(18) Uani 1 1 d . . .
H7A H 0.3979 0.6371 0.6488 0.094 Uiso 1 1 calc R . .
H7B H 0.4040 0.7689 0.6362 0.094 Uiso 1 1 calc R . .
C8 C 0.4165(3) 0.6716(5) 0.5532(3) 0.0685(15) Uani 1 1 d . . .
H8A H 0.3991 0.7230 0.5104 0.082 Uiso 1 1 calc R . .
H8B H 0.4631 0.6822 0.5751 0.082 Uiso 1 1 calc R . .
C9 C 0.4080(2) 0.5335(4) 0.4590(3) 0.0485(11) Uani 1 1 d . . .
H9A H 0.4489 0.5635 0.4596 0.058 Uiso 1 1 calc R . .
H9B H 0.3733 0.5710 0.4185 0.058 Uiso 1 1 calc R . .
C10 C 0.40510(18) 0.4059(4) 0.4451(2) 0.0433(10) Uani 1 1 d . . .
H10A H 0.4227 0.3907 0.4063 0.052 Uiso 1 1 calc R . .
H10B H 0.4332 0.3690 0.4912 0.052 Uiso 1 1 calc R . .
C11 C 0.3755(2) 0.1918(4) 0.3089(3) 0.0483(11) Uani 1 1 d . . .
H11A H 0.3514 0.1468 0.3326 0.058 Uiso 1 1 calc R . .
H11B H 0.4181 0.2054 0.3468 0.058 Uiso 1 1 calc R . .
C12 C 0.3828(3) 0.1231(4) 0.2463(4) 0.0760(17) Uani 1 1 d . . .
H12A H 0.3473 0.1365 0.1987 0.091 Uiso 1 1 calc R . .
H12B H 0.3856 0.0420 0.2578 0.091 Uiso 1 1 calc R . .
C13 C 0.4690(3) 0.0998(6) 0.2037(4) 0.100(2) Uani 1 1 d . . .
H13A H 0.4332 0.0808 0.1573 0.120 Uiso 1 1 calc R . .
H13B H 0.4832 0.0294 0.2319 0.120 Uiso 1 1 calc R . .
C14 C 0.5191(3) 0.1415(6) 0.1846(3) 0.0826(19) Uani 1 1 d . . .
H14A H 0.5379 0.0782 0.1668 0.099 Uiso 1 1 calc R . .
H14B H 0.5522 0.1711 0.2301 0.099 Uiso 1 1 calc R . .
C15 C 0.5497(3) 0.3137(6) 0.1406(4) 0.091(2) Uani 1 1 d . . .
H15A H 0.5896 0.2803 0.1403 0.109 Uiso 1 1 calc R . .
H15B H 0.5588 0.3497 0.1895 0.109 Uiso 1 1 calc R . .
C16 C 0.5261(4) 0.4000(6) 0.0802(5) 0.098(2) Uani 1 1 d . . .
H16A H 0.5622 0.4479 0.0817 0.118 Uiso 1 1 calc R . .
H16B H 0.5104 0.3612 0.0317 0.118 Uiso 1 1 calc R . .
C17 C 0.4138(3) 0.4218(5) 0.0533(3) 0.0744(16) Uani 1 1 d . . .
H17A H 0.4145 0.3454 0.0734 0.089 Uiso 1 1 calc R . .
H17B H 0.4016 0.4159 -0.0012 0.089 Uiso 1 1 calc R . .
C18 C 0.3662(3) 0.4923(5) 0.0708(3) 0.0743(16) Uani 1 1 d . . .
H18A H 0.3694 0.5705 0.0555 0.089 Uiso 1 1 calc R . .
H18B H 0.3230 0.4650 0.0411 0.089 Uiso 1 1 calc R . .
C19 C 0.3427(3) 0.3964(4) 0.1689(3) 0.0575(13) Uani 1 1 d . . .
H19A H 0.3493 0.3263 0.1454 0.069 Uiso 1 1 calc R . .
H19B H 0.2966 0.4102 0.1535 0.069 Uiso 1 1 calc R . .
C20 C 0.3740(2) 0.3889(4) 0.2541(2) 0.0426(10) Uani 1 1 d . . .
H20A H 0.4194 0.3697 0.2678 0.051 Uiso 1 1 calc R . .
H20B H 0.3716 0.4630 0.2758 0.051 Uiso 1 1 calc R . .
C21 C 0.12560(18) 0.1349(3) 0.3714(2) 0.0338(9) Uani 1 1 d . . .
C22 C 0.16074(19) 0.1087(4) 0.4459(2) 0.0407(10) Uani 1 1 d . . .
H22 H 0.1899 0.1611 0.4772 0.049 Uiso 1 1 calc R . .
C23 C 0.1519(2) 0.0031(4) 0.4733(3) 0.0486(11) Uani 1 1 d . . .
H23 H 0.1756 -0.0164 0.5234 0.058 Uiso 1 1 calc R . .
C24 C 0.1079(2) -0.0736(4) 0.4264(3) 0.0516(12) Uani 1 1 d . . .
H24 H 0.1014 -0.1441 0.4452 0.062 Uiso 1 1 calc R . .
C25 C 0.0737(2) -0.0456(4) 0.3518(3) 0.0446(11) Uani 1 1 d . . .
H25 H 0.0447 -0.0982 0.3206 0.054 Uiso 1 1 calc R . .
C26 C 0.08150(18) 0.0602(3) 0.3220(2) 0.0338(9) Uani 1 1 d . . .
C27 C 0.04385(18) 0.0907(3) 0.2415(2) 0.0346(9) Uani 1 1 d . . .
C28 C -0.02145(18) 0.0593(4) 0.2057(2) 0.0416(10) Uani 1 1 d . . .
H28 H -0.0421 0.0216 0.2337 0.050 Uiso 1 1 calc R . .
C29 C -0.0554(2) 0.0826(4) 0.1309(3) 0.0508(12) Uani 1 1 d . . .
H29 H -0.0987 0.0617 0.1088 0.061 Uiso 1 1 calc R . .
C30 C -0.0254(2) 0.1375(4) 0.0880(3) 0.0478(11) Uani 1 1 d . . .
H30 H -0.0482 0.1518 0.0369 0.057 Uiso 1 1 calc R . .
C31 C 0.03847(19) 0.1709(4) 0.1211(2) 0.0406(10) Uani 1 1 d . . .
H31 H 0.0587 0.2087 0.0928 0.049 Uiso 1 1 calc R . .
C32 C 0.07194(17) 0.1477(3) 0.1967(2) 0.0319(9) Uani 1 1 d . . .
C33 C 0.19968(18) 0.7004(3) 0.3218(2) 0.0317(9) Uani 1 1 d . . .
C34 C 0.2480(2) 0.7355(4) 0.3876(2) 0.0466(11) Uani 1 1 d . . .
H34 H 0.2670 0.6842 0.4269 0.056 Uiso 1 1 calc R . .
C35 C 0.2679(2) 0.8487(4) 0.3943(3) 0.0558(13) Uani 1 1 d . . .
H35 H 0.3007 0.8734 0.4382 0.067 Uiso 1 1 calc R . .
C36 C 0.2391(2) 0.9249(4) 0.3360(3) 0.0511(12) Uani 1 1 d . . .
H36 H 0.2529 1.0005 0.3406 0.061 Uiso 1 1 calc R . .
C37 C 0.19008(19) 0.8892(3) 0.2712(2) 0.0389(10) Uani 1 1 d . . .
H37 H 0.1704 0.9417 0.2328 0.047 Uiso 1 1 calc R . .
C38 C 0.16913(17) 0.7749(3) 0.2619(2) 0.0313(9) Uani 1 1 d . . .
C39 C 0.11550(17) 0.7347(3) 0.1937(2) 0.0296(8) Uani 1 1 d . . .
C40 C 0.05939(19) 0.7997(3) 0.1595(2) 0.0377(9) Uani 1 1 d . . .
H40 H 0.0567 0.8715 0.1791 0.045 Uiso 1 1 calc R . .
C41 C 0.0078(2) 0.7608(4) 0.0975(2) 0.0445(11) Uani 1 1 d . . .
H41 H -0.0290 0.8057 0.0760 0.053 Uiso 1 1 calc R . .
C42 C 0.0117(2) 0.6538(4) 0.0678(2) 0.0463(11) Uani 1 1 d . . .
H42 H -0.0231 0.6262 0.0268 0.056 Uiso 1 1 calc R . .
C43 C 0.06687(19) 0.5879(3) 0.0988(2) 0.0381(9) Uani 1 1 d . . .
H43 H 0.0695 0.5167 0.0785 0.046 Uiso 1 1 calc R . .
C44 C 0.11793(17) 0.6286(3) 0.1600(2) 0.0288(8) 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
N1 P1 N3 116.17(16) . . ?
N1 P1 N5 105.14(17) . . ?
N3 P1 N5 110.63(17) . . ?
N1 P1 N4 113.36(17) . . ?
N3 P1 N4 104.97(17) . . ?
N5 P1 N4 106.24(17) . . ?
N1 P2 N2 118.51(17) . . ?
N1 P2 O11 112.09(16) . . ?
N2 P2 O11 105.45(15) . . ?
N1 P2 O12 107.27(15) . . ?
N2 P2 O12 110.69(16) . . ?
O11 P2 O12 101.56(13) . . ?
N3 P3 N2 119.22(16) . . ?
N3 P3 O9 112.14(16) . . ?
N2 P3 O9 104.46(15) . . ?
N3 P3 O10 105.22(15) . . ?
N2 P3 O10 112.24(16) . . ?
O9 P3 O10 102.42(13) . . ?
C3 O1 C2 115.1(4) . . ?
C4 O2 C5 113.7(4) . . ?
C7 O3 C6 115.8(4) . . ?
C9 O4 C8 113.0(4) . . ?
O5' O5 C13 73.3(11) . . ?
O5' O5 C12 63.3(12) . . ?
C13 O5 C12 109.8(6) . . ?
C14 O6 C15 115.2(5) . . ?
C17 O7 C16 113.1(5) . . ?
C18 O8 C19 113.5(4) . . ?
C21 O9 P3 121.5(2) . . ?
C32 O10 P3 121.4(2) . . ?
C33 O11 P2 120.7(2) . . ?
C44 O12 P2 119.2(2) . . ?
P2 N1 P1 122.11(19) . . ?
P3 N2 P2 120.84(19) . . ?
P3 N3 P1 122.00(19) . . ?
C1 N4 C10 118.2(3) . . ?
C1 N4 P1 121.4(3) . . ?
C10 N4 P1 119.5(3) . . ?
C11 N5 C20 117.9(3) . . ?
C11 N5 P1 117.1(3) . . ?
C20 N5 P1 119.6(3) . . ?
N4 C1 C2 116.2(3) . . ?
O1 C2 C1 105.4(3) . . ?
O1 C3 C4 115.3(5) . . ?
O2 C4 C3 110.4(4) . . ?
O2 C5 C6 113.8(5) . . ?
O3 C6 C5 107.8(5) . . ?
O3 C7 C8 108.1(4) . . ?
O4 C8 C7 108.5(5) . . ?
O4 C9 C10 109.6(4) . . ?
N4 C10 C9 116.9(3) . . ?
N5 C11 C12 115.5(4) . . ?
C11 C12 O5 101.9(5) . . ?
O5 C13 C14 115.8(8) . . ?
C13 C14 O6 115.9(5) . . ?
O6 C15 C16 109.9(6) . . ?
O7 C16 C15 114.3(6) . . ?
O7 C17 C18 109.7(5) . . ?
O8 C18 C17 113.7(5) . . ?
O8 C19 C20 104.8(4) . . ?
N5 C20 C19 112.4(3) . . ?
C22 C21 C26 123.2(4) . . ?
C22 C21 O9 117.7(3) . . ?
C26 C21 O9 118.9(3) . . ?
C21 C22 C23 118.7(4) . . ?
C22 C23 C24 120.1(4) . . ?
C25 C24 C23 120.0(4) . . ?
C24 C25 C26 121.6(4) . . ?
C21 C26 C25 116.4(4) . . ?
C21 C26 C27 122.2(3) . . ?
C25 C26 C27 121.4(4) . . ?
C32 C27 C28 116.3(4) . . ?
C32 C27 C26 122.1(3) . . ?
C28 C27 C26 121.6(4) . . ?
C29 C28 C27 121.8(4) . . ?
C28 C29 C30 120.1(4) . . ?
C31 C30 C29 119.9(4) . . ?
C32 C31 C30 119.4(4) . . ?
C31 C32 C27 122.5(4) . . ?
C31 C32 O10 117.5(3) . . ?
C27 C32 O10 119.7(3) . . ?
C34 C33 C38 122.4(4) . . ?
C34 C33 O11 118.2(4) . . ?
C38 C33 O11 119.1(3) . . ?
C33 C34 C35 119.0(4) . . ?
C36 C35 C34 120.3(4) . . ?
C37 C36 C35 120.1(4) . . ?
C36 C37 C38 121.3(4) . . ?
C33 C38 C37 116.9(4) . . ?
C33 C38 C39 120.6(3) . . ?
C37 C38 C39 122.5(4) . . ?
C40 C39 C44 116.4(3) . . ?
C40 C39 C38 121.8(3) . . ?
C44 C39 C38 121.7(3) . . ?
C41 C40 C39 122.3(4) . . ?
C40 C41 C42 119.1(4) . . ?
C43 C42 C41 120.4(4) . . ?
C44 C43 C42 119.6(4) . . ?
C43 C44 C39 122.1(3) . . ?
C43 C44 O12 119.0(3) . . ?
C39 C44 O12 118.8(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
P1 N1 1.609(3) . ?
P1 N3 1.611(3) . ?
P1 N5 1.654(3) . ?
P1 N4 1.658(3) . ?
P2 N1 1.569(3) . ?
P2 N2 1.588(3) . ?
P2 O11 1.596(3) . ?
P2 O12 1.602(3) . ?
P3 N3 1.575(3) . ?
P3 N2 1.578(3) . ?
P3 O9 1.598(3) . ?
P3 O10 1.600(3) . ?
O1 C3 1.421(5) . ?
O1 C2 1.424(5) . ?
O2 C4 1.397(7) . ?
O2 C5 1.454(7) . ?
O3 C7 1.397(7) . ?
O3 C6 1.436(7) . ?
O4 C9 1.404(5) . ?
O4 C8 1.431(6) . ?
O5 O5' 0.785(11) . ?
O5 C13 1.325(11) . ?
O5 C12 1.545(11) . ?
O6 C14 1.399(6) . ?
O6 C15 1.414(7) . ?
O7 C17 1.407(6) . ?
O7 C16 1.434(7) . ?
O8 C18 1.416(6) . ?
O8 C19 1.443(5) . ?
O9 C21 1.415(4) . ?
O10 C32 1.412(4) . ?
O11 C33 1.403(4) . ?
O12 C44 1.410(4) . ?
N4 C1 1.472(5) . ?
N4 C10 1.473(5) . ?
N5 C11 1.465(5) . ?
N5 C20 1.483(5) . ?
C1 C2 1.514(5) . ?
C3 C4 1.470(8) . ?
C5 C6 1.479(9) . ?
C7 C8 1.497(8) . ?
C9 C10 1.514(6) . ?
C11 C12 1.492(7) . ?
C13 C14 1.379(8) . ?
C15 C16 1.471(9) . ?
C17 C18 1.472(8) . ?
C19 C20 1.509(6) . ?
C21 C22 1.376(6) . ?
C21 C26 1.389(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.384(6) . ?
C24 C25 1.378(6) . ?
C25 C26 1.397(5) . ?
C26 C27 1.491(6) . ?
C27 C32 1.395(5) . ?
C27 C28 1.406(5) . ?
C28 C29 1.369(6) . ?
C29 C30 1.385(6) . ?
C30 C31 1.381(6) . ?
C31 C32 1.378(6) . ?
C33 C34 1.377(6) . ?
C33 C38 1.396(5) . ?
C34 C35 1.387(6) . ?
C35 C36 1.382(7) . ?
C36 C37 1.374(6) . ?
C37 C38 1.405(5) . ?
C38 C39 1.478(5) . ?
C39 C40 1.400(5) . ?
C39 C44 1.406(5) . ?
C40 C41 1.384(6) . ?
C41 C42 1.389(6) . ?
C42 C43 1.383(6) . ?
C43 C44 1.377(5) . ?
