#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003568.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_7003568
loop_
_publ_author_name
'Burck, Sebastian'
'Gudat, Dietrich'
'Nieger, Martin'
'Schalley, Christoph A.'
'Weilandt, Torsten'
_publ_section_title
;
 Phosphazene vs.diazaphospholene PN-bond cleavage in spirocyclic
 cyclodiphosphazenes
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3478
_journal_page_last               3485
_journal_paper_doi               10.1039/b717219b
_journal_year                    2008
_chemical_formula_moiety         'C56 H82 N6 O P2, (C7 H8)2'
_chemical_formula_sum            'C70 H98 N6 O P2'
_chemical_formula_weight         1101.48
_chemical_name_common
;
1,3-Bis-(2,6-diisopropylphenyl)-4,5-dimethyl-2-(1,3-bis-(2,6-
diisopropyl-phenyl)-4,5-dimethyl-2-oxo-2lambda5-1,3,2-
diazaphospholenylimino)-2lambda5-1,3,2-diazaphospholenylamine
;
_chemical_name_systematic
;
1,3-Bis-(2,6-diisopropylphenyl)-4,5-dimethyl-2-[1,3-bis-(2,6-diisopropyl-
phenyl)-4,5-dimethyl-2-oxo-2lambda5-1,3,2-diazaphospholenylimino]-
2lambda5-1,3,2-diazaphospholenylamine
;
_space_group_IT_number           2
_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                102.26(3)
_cell_angle_beta                 103.09(3)
_cell_angle_gamma                99.46(3)
_cell_formula_units_Z            2
_cell_length_a                   13.279(3)
_cell_length_b                   14.542(3)
_cell_length_c                   17.751(4)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3180.3(14)
_computing_cell_refinement       DIRAX
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1504
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37376
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0794
_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)+(0.1003P)²+1.7006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                5557
_reflns_number_total             11069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717219b.txt
_cod_data_source_block           dg019_hy_compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3180.2(12)
_cod_database_code               7003568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
O1 O 0.3213(2) 0.29356(19) 0.27424(17) 0.0258(7) Uani 1 1 d . . .
N1 N 0.4989(3) 0.2776(2) 0.2412(2) 0.0229(9) Uani 1 1 d . . .
P1 P 0.37231(9) 0.23609(8) 0.22021(7) 0.0217(3) Uani 1 1 d . . .
N2 N 0.3398(3) 0.1164(2) 0.2141(2) 0.0228(9) Uani 1 1 d . . .
C3 C 0.2963(3) 0.0602(3) 0.1325(3) 0.0241(11) Uani 1 1 d . . .
C4 C 0.2880(3) 0.1149(3) 0.0811(3) 0.0245(11) Uani 1 1 d . . .
N5 N 0.3235(3) 0.2161(2) 0.1211(2) 0.0225(9) Uani 1 1 d . . .
C6 C 0.3070(4) 0.0794(3) 0.2772(3) 0.0248(11) Uani 1 1 d . . .
C7 C 0.2014(3) 0.0756(3) 0.2833(3) 0.0270(11) Uani 1 1 d . . .
C8 C 0.1735(4) 0.0400(3) 0.3434(3) 0.0363(12) Uani 1 1 d . . .
H8 H 0.1042 0.0392 0.3496 0.044 Uiso 1 1 calc R . .
C9 C 0.2426(4) 0.0054(3) 0.3949(3) 0.0370(13) Uani 1 1 d . . .
H9 H 0.2206 -0.0200 0.4351 0.044 Uiso 1 1 calc R . .
C10 C 0.3448(4) 0.0081(3) 0.3874(3) 0.0372(13) Uani 1 1 d . . .
H10 H 0.3926 -0.0158 0.4228 0.045 Uiso 1 1 calc R . .
C11 C 0.3782(4) 0.0450(3) 0.3291(3) 0.0289(11) Uani 1 1 d . . .
C12 C 0.4906(4) 0.0435(3) 0.3227(3) 0.0344(12) Uani 1 1 d . . .
H12 H 0.5096 0.0903 0.2915 0.041 Uiso 1 1 calc R . .
C13 C 0.5709(4) 0.0737(5) 0.4027(3) 0.0600(17) Uani 1 1 d . . .
H13A H 0.6417 0.0724 0.3953 0.090 Uiso 1 1 calc R . .
H13B H 0.5538 0.0292 0.4348 0.090 Uiso 1 1 calc R . .
H13C H 0.5699 0.1393 0.4305 0.090 Uiso 1 1 calc R . .
C14 C 0.4974(5) -0.0560(4) 0.2776(4) 0.0675(19) Uani 1 1 d . . .
H14A H 0.4454 -0.0758 0.2250 0.101 Uiso 1 1 calc R . .
H14B H 0.4825 -0.1028 0.3083 0.101 Uiso 1 1 calc R . .
H14C H 0.5689 -0.0534 0.2706 0.101 Uiso 1 1 calc R . .
C15 C 0.1179(4) 0.1059(3) 0.2251(3) 0.0309(11) Uani 1 1 d . . .
H15 H 0.1516 0.1286 0.1854 0.037 Uiso 1 1 calc R . .
C16 C 0.0776(4) 0.1890(3) 0.2679(3) 0.0410(13) Uani 1 1 d . . .
H16A H 0.0254 0.2075 0.2286 0.061 Uiso 1 1 calc R . .
H16B H 0.1372 0.2444 0.2951 0.061 Uiso 1 1 calc R . .
H16C H 0.0443 0.1685 0.3073 0.061 Uiso 1 1 calc R . .
C17 C 0.0254(4) 0.0187(4) 0.1790(3) 0.0467(14) Uani 1 1 d . . .
H17A H -0.0270 0.0387 0.1410 0.070 Uiso 1 1 calc R . .
H17B H -0.0081 -0.0056 0.2169 0.070 Uiso 1 1 calc R . .
H17C H 0.0525 -0.0324 0.1497 0.070 Uiso 1 1 calc R . .
C18 C 0.3083(3) 0.2865(3) 0.0749(3) 0.0255(11) Uani 1 1 d . . .
C19 C 0.2065(4) 0.3106(3) 0.0572(3) 0.0289(11) Uani 1 1 d . . .
C20 C 0.1908(4) 0.3709(3) 0.0060(3) 0.0348(12) Uani 1 1 d . . .
H20 H 0.1240 0.3876 -0.0073 0.042 Uiso 1 1 calc R . .
C21 C 0.2696(4) 0.4068(3) -0.0258(3) 0.0349(12) Uani 1 1 d . . .
H21 H 0.2566 0.4476 -0.0605 0.042 Uiso 1 1 calc R . .
C22 C 0.3682(4) 0.3834(3) -0.0073(3) 0.0290(11) Uani 1 1 d . . .
H22 H 0.4226 0.4097 -0.0285 0.035 Uiso 1 1 calc R . .
C23 C 0.3879(4) 0.3218(3) 0.0418(3) 0.0254(11) Uani 1 1 d . . .
C24 C 0.4947(3) 0.2922(3) 0.0547(3) 0.0261(11) Uani 1 1 d . . .
H24 H 0.4955 0.2477 0.0906 0.031 Uiso 1 1 calc R . .
C25 C 0.5871(3) 0.3798(3) 0.0954(3) 0.0315(12) Uani 1 1 d . . .
H25A H 0.6542 0.3586 0.1028 0.047 Uiso 1 1 calc R . .
H25B H 0.5795 0.4117 0.1476 0.047 Uiso 1 1 calc R . .
H25C H 0.5868 0.4253 0.0617 0.047 Uiso 1 1 calc R . .
C26 C 0.5091(4) 0.2376(3) -0.0250(3) 0.0380(13) Uani 1 1 d . . .
H26A H 0.4499 0.1814 -0.0502 0.057 Uiso 1 1 calc R . .
H26B H 0.5759 0.2160 -0.0148 0.057 Uiso 1 1 calc R . .
H26C H 0.5106 0.2804 -0.0607 0.057 Uiso 1 1 calc R . .
C27 C 0.1187(4) 0.2737(3) 0.0917(3) 0.0356(12) Uani 1 1 d . . .
H27 H 0.1516 0.2513 0.1390 0.043 Uiso 1 1 calc R . .
C28 C 0.0605(4) 0.3508(4) 0.1205(3) 0.0484(14) Uani 1 1 d . . .
H28A H 0.0051 0.3226 0.1425 0.073 Uiso 1 1 calc R . .
H28B H 0.0281 0.3748 0.0754 0.073 Uiso 1 1 calc R . .
H28C H 0.1109 0.4043 0.1622 0.073 Uiso 1 1 calc R . .
C29 C 0.0375(4) 0.1879(4) 0.0323(4) 0.0578(16) Uani 1 1 d . . .
H29A H -0.0177 0.1658 0.0570 0.087 Uiso 1 1 calc R . .
H29B H 0.0726 0.1353 0.0172 0.087 Uiso 1 1 calc R . .
H29C H 0.0052 0.2072 -0.0156 0.087 Uiso 1 1 calc R . .
C30 C 0.2572(4) 0.0828(3) -0.0083(3) 0.0353(12) Uani 1 1 d . . .
H30A H 0.3207 0.0782 -0.0269 0.053 Uiso 1 1 calc R . .
H30B H 0.2228 0.1298 -0.0302 0.053 Uiso 1 1 calc R . .
H30C H 0.2078 0.0196 -0.0264 0.053 Uiso 1 1 calc R . .
C31 C 0.2692(4) -0.0479(3) 0.1124(3) 0.0403(13) Uani 1 1 d . . .
H31A H 0.2187 -0.0733 0.0593 0.060 Uiso 1 1 calc R . .
H31B H 0.2374 -0.0689 0.1523 0.060 Uiso 1 1 calc R . .
H31C H 0.3339 -0.0721 0.1124 0.060 Uiso 1 1 calc R . .
N1' N 0.5411(3) 0.3364(3) 0.3967(2) 0.0255(9) Uani 1 1 d D . .
H1'A H 0.568(3) 0.378(3) 0.4464(15) 0.038 Uiso 1 1 d D . .
H1'B H 0.4706(17) 0.322(3) 0.392(3) 0.038 Uiso 1 1 d D . .
P1' P 0.58060(9) 0.34788(8) 0.31788(7) 0.0208(3) Uani 1 1 d . . .
N2' N 0.6195(3) 0.4653(2) 0.3219(2) 0.0223(9) Uani 1 1 d . . .
C3' C 0.7249(3) 0.4867(3) 0.3118(3) 0.0235(10) Uani 1 1 d . . .
C4' C 0.7710(3) 0.4128(3) 0.3132(3) 0.0246(11) Uani 1 1 d . . .
N5' N 0.7036(3) 0.3314(2) 0.3252(2) 0.0211(8) Uani 1 1 d . . .
C6' C 0.5826(3) 0.5460(3) 0.3641(3) 0.0226(10) Uani 1 1 d . . .
C7' C 0.6352(3) 0.5921(3) 0.4444(3) 0.0285(11) Uani 1 1 d . . .
C8' C 0.6082(4) 0.6766(3) 0.4810(3) 0.0292(11) Uani 1 1 d . . .
H8' H 0.6445 0.7096 0.5350 0.035 Uiso 1 1 calc R . .
C9' C 0.5293(4) 0.7122(3) 0.4389(3) 0.0310(12) Uani 1 1 d . . .
H9' H 0.5121 0.7698 0.4639 0.037 Uiso 1 1 calc R . .
C10' C 0.4762(4) 0.6647(3) 0.3617(3) 0.0310(12) Uani 1 1 d . . .
H10' H 0.4206 0.6891 0.3344 0.037 Uiso 1 1 calc R . .
C11' C 0.5008(3) 0.5802(3) 0.3203(3) 0.0246(11) Uani 1 1 d . . .
C12' C 0.4427(4) 0.5346(3) 0.2345(3) 0.0289(11) Uani 1 1 d . . .
H12' H 0.4628 0.4715 0.2184 0.035 Uiso 1 1 calc R . .
C13' C 0.3216(4) 0.5138(3) 0.2216(3) 0.0343(12) Uani 1 1 d . . .
H13D H 0.2862 0.4833 0.1649 0.051 Uiso 1 1 calc R . .
H13E H 0.2998 0.5745 0.2380 0.051 Uiso 1 1 calc R . .
H13F H 0.3019 0.4704 0.2538 0.051 Uiso 1 1 calc R . .
C14' C 0.4750(4) 0.5969(3) 0.1809(3) 0.0413(13) Uani 1 1 d . . .
H14D H 0.4365 0.5649 0.1249 0.062 Uiso 1 1 calc R . .
H14E H 0.5514 0.6057 0.1872 0.062 Uiso 1 1 calc R . .
H14F H 0.4576 0.6600 0.1963 0.062 Uiso 1 1 calc R . .
C15' C 0.7239(4) 0.5584(3) 0.4951(3) 0.0297(11) Uani 1 1 d . . .
H15' H 0.7339 0.4980 0.4612 0.036 Uiso 1 1 calc R . .
C16' C 0.6955(4) 0.5341(3) 0.5690(3) 0.0369(13) Uani 1 1 d . . .
H16D H 0.6287 0.4854 0.5519 0.055 Uiso 1 1 calc R . .
H16E H 0.6877 0.5926 0.6043 0.055 Uiso 1 1 calc R . .
H16F H 0.7521 0.5087 0.5979 0.055 Uiso 1 1 calc R . .
C17' C 0.8295(4) 0.6338(4) 0.5208(3) 0.0428(13) Uani 1 1 d . . .
H17D H 0.8849 0.6099 0.5526 0.064 Uiso 1 1 calc R . .
H17E H 0.8213 0.6944 0.5529 0.064 Uiso 1 1 calc R . .
H17F H 0.8495 0.6450 0.4731 0.064 Uiso 1 1 calc R . .
C18' C 0.7431(3) 0.2458(3) 0.3345(3) 0.0235(10) Uani 1 1 d . . .
C19' C 0.7955(3) 0.2423(3) 0.4109(3) 0.0282(11) Uani 1 1 d . . .
C20' C 0.8442(4) 0.1651(3) 0.4185(3) 0.0332(12) Uani 1 1 d . . .
H20' H 0.8820 0.1625 0.4701 0.040 Uiso 1 1 calc R . .
C21' C 0.8381(4) 0.0924(3) 0.3521(3) 0.0336(12) Uani 1 1 d . . .
H21' H 0.8715 0.0404 0.3581 0.040 Uiso 1 1 calc R . .
C22' C 0.7837(4) 0.0957(3) 0.2772(3) 0.0318(12) Uani 1 1 d . . .
H22' H 0.7784 0.0446 0.2321 0.038 Uiso 1 1 calc R . .
C23' C 0.7358(3) 0.1723(3) 0.2656(3) 0.0235(10) Uani 1 1 d . . .
C24' C 0.6837(4) 0.1745(3) 0.1801(3) 0.0279(11) Uani 1 1 d . . .
H24' H 0.6564 0.2349 0.1831 0.034 Uiso 1 1 calc R . .
C25' C 0.7649(4) 0.1778(3) 0.1307(3) 0.0373(12) Uani 1 1 d . . .
H25D H 0.7299 0.1802 0.0764 0.056 Uiso 1 1 calc R . .
H25E H 0.7943 0.1200 0.1278 0.056 Uiso 1 1 calc R . .
H25F H 0.8223 0.2355 0.1562 0.056 Uiso 1 1 calc R . .
C26' C 0.5897(4) 0.0891(3) 0.1387(3) 0.0332(12) Uani 1 1 d . . .
H26D H 0.5581 0.0931 0.0844 0.050 Uiso 1 1 calc R . .
H26E H 0.5366 0.0906 0.1691 0.050 Uiso 1 1 calc R . .
H26F H 0.6140 0.0287 0.1362 0.050 Uiso 1 1 calc R . .
C27' C 0.8035(4) 0.3194(3) 0.4873(3) 0.0312(12) Uani 1 1 d . . .
H27' H 0.7529 0.3606 0.4721 0.037 Uiso 1 1 calc R . .
C28' C 0.9120(5) 0.3845(5) 0.5215(4) 0.074(2) Uani 1 1 d . . .
H28D H 0.9127 0.4332 0.5693 0.110 Uiso 1 1 calc R . .
H28E H 0.9301 0.4166 0.4815 0.110 Uiso 1 1 calc R . .
H28F H 0.9641 0.3462 0.5360 0.110 Uiso 1 1 calc R . .
C29' C 0.7709(5) 0.2766(4) 0.5517(3) 0.0586(17) Uani 1 1 d . . .
H29D H 0.7000 0.2342 0.5293 0.088 Uiso 1 1 calc R . .
H29E H 0.7701 0.3287 0.5966 0.088 Uiso 1 1 calc R . .
H29F H 0.8217 0.2391 0.5706 0.088 Uiso 1 1 calc R . .
C30' C 0.7637(4) 0.5804(3) 0.2945(3) 0.0307(11) Uani 1 1 d . . .
H30D H 0.8400 0.5900 0.2998 0.046 Uiso 1 1 calc R . .
H30E H 0.7502 0.6333 0.3326 0.046 Uiso 1 1 calc R . .
H30F H 0.7262 0.5791 0.2399 0.046 Uiso 1 1 calc R . .
C31' C 0.8774(3) 0.4045(3) 0.3006(3) 0.0341(12) Uani 1 1 d . . .
H31D H 0.8680 0.3653 0.2462 0.051 Uiso 1 1 calc R . .
H31E H 0.9136 0.3737 0.3395 0.051 Uiso 1 1 calc R . .
H31F H 0.9202 0.4690 0.3077 0.051 Uiso 1 1 calc R . .
C1T C 0.7411(4) -0.1711(3) 0.3355(4) 0.0472(15) Uani 1 1 d D . .
H1T H 0.6659 -0.1864 0.3162 0.057 Uiso 1 1 calc R . .
C2T C 0.7877(5) -0.1491(3) 0.4172(4) 0.0525(16) Uani 1 1 d D . .
H2T H 0.7441 -0.1488 0.4529 0.063 Uiso 1 1 calc R . .
C3T C 0.8952(5) -0.1278(4) 0.4470(3) 0.0527(15) Uani 1 1 d D . .
H3T H 0.9269 -0.1128 0.5031 0.063 Uiso 1 1 calc R . .
C4T C 0.9578(5) -0.1285(4) 0.3936(4) 0.0568(17) Uani 1 1 d D . .
H4T H 1.0329 -0.1140 0.4134 0.068 Uiso 1 1 calc R . .
C5T C 0.9122(5) -0.1498(4) 0.3135(4) 0.0494(15) Uani 1 1 d D . .
H5T H 0.9563 -0.1503 0.2781 0.059 Uiso 1 1 calc R . .
C6T C 0.8015(6) -0.1712(3) 0.2814(3) 0.0515(16) Uani 1 1 d D . .
C7T C 0.7527(6) -0.1942(5) 0.1947(4) 0.106(3) Uani 1 1 d D . .
H7T1 H 0.7148 -0.2621 0.1753 0.160 Uiso 1 1 calc R . .
H7T2 H 0.8080 -0.1829 0.1672 0.160 Uiso 1 1 calc R . .
H7T3 H 0.7027 -0.1530 0.1837 0.160 Uiso 1 1 calc R . .
C8T C 0.0747(4) 0.5979(3) 0.1101(3) 0.049(2) Uiso 0.726(8) 1 d PGDU A 1
H8T H 0.0503 0.5468 0.0625 0.059 Uiso 0.726(8) 1 calc PR A 1
C9T C 0.0212(4) 0.6012(4) 0.1692(3) 0.061(3) Uiso 0.726(8) 1 d PGDU A 1
H9T H -0.0399 0.5523 0.1618 0.074 Uiso 0.726(8) 1 calc PR A 1
C10T C 0.0570(4) 0.6759(4) 0.2389(3) 0.066(2) Uiso 0.726(8) 1 d PGDU A 1
H10T H 0.0204 0.6782 0.2792 0.079 Uiso 0.726(8) 1 calc PR A 1
C11T C 0.1463(5) 0.7474(4) 0.2496(3) 0.078(3) Uiso 0.726(8) 1 d PGDU A 1
H11T H 0.1708 0.7985 0.2972 0.094 Uiso 0.726(8) 1 calc PR A 1
C12T C 0.1999(4) 0.7441(3) 0.1906(3) 0.063(3) Uiso 0.726(8) 1 d PGDU A 1
H12T H 0.2609 0.7930 0.1979 0.076 Uiso 0.726(8) 1 calc PR A 1
C13T C 0.1641(4) 0.6693(4) 0.1209(3) 0.0471(19) Uiso 0.726(8) 1 d PGDU A 1
C14T C 0.2203(7) 0.6652(7) 0.0569(5) 0.086(3) Uiso 0.726(8) 1 d PDU A 1
H14G H 0.2285 0.7270 0.0427 0.128 Uiso 0.726(8) 1 calc PR A 1
H14H H 0.1791 0.6134 0.0096 0.128 Uiso 0.726(8) 1 calc PR A 1
H14I H 0.2905 0.6524 0.0765 0.128 Uiso 0.726(8) 1 calc PR A 1
C8A C 0.1419(11) 0.7255(9) 0.2293(7) 0.055(6) Uiso 0.274(8) 1 d PGDU A 2
H8A H 0.1231 0.7498 0.2771 0.066 Uiso 0.274(8) 1 calc PR A 2
C9A C 0.2355(11) 0.7704(9) 0.2172(8) 0.062(6) Uiso 0.274(8) 1 d PGDU A 2
H9A H 0.2807 0.8254 0.2566 0.075 Uiso 0.274(8) 1 calc PR A 2
C10A C 0.2630(10) 0.7350(10) 0.1473(9) 0.066(2) Uiso 0.274(8) 1 d PGDU A 2
H10A H 0.3270 0.7657 0.1390 0.079 Uiso 0.274(8) 1 calc PR A 2
C11A C 0.1970(12) 0.6546(10) 0.0896(7) 0.056(5) Uiso 0.274(8) 1 d PGDU A 2
H11A H 0.2158 0.6303 0.0419 0.067 Uiso 0.274(8) 1 calc PR A 2
C12A C 0.1034(11) 0.6096(9) 0.1018(7) 0.050(6) Uiso 0.274(8) 1 d PGDU A 2
H12A H 0.0582 0.5547 0.0624 0.060 Uiso 0.274(8) 1 calc PR A 2
C13A C 0.0759(9) 0.6451(9) 0.1717(8) 0.0471(19) Uiso 0.274(8) 1 d PGDU A 2
C14A C -0.0192(14) 0.5935(15) 0.1884(13) 0.086(3) Uiso 0.274(8) 1 d PDU A 2
H14J H -0.0487 0.6401 0.2205 0.128 Uiso 0.274(8) 1 calc PR A 2
H14K H 0.0006 0.5465 0.2179 0.128 Uiso 0.274(8) 1 calc PR A 2
H14L H -0.0726 0.5598 0.1377 0.128 Uiso 0.274(8) 1 calc PR A 2
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
P1' N1 P1 132.0(2) . . ?
O1 P1 N1 112.90(18) . . ?
O1 P1 N5 118.58(17) . . ?
N1 P1 N5 107.25(18) . . ?
O1 P1 N2 112.09(18) . . ?
N1 P1 N2 112.81(17) . . ?
N5 P1 N2 91.47(17) . . ?
C3 N2 C6 118.7(3) . . ?
C3 N2 P1 111.6(3) . . ?
C6 N2 P1 122.7(3) . . ?
C4 C3 N2 112.4(4) . . ?
C4 C3 C31 126.7(4) . . ?
N2 C3 C31 120.8(4) . . ?
C3 C4 N5 112.0(4) . . ?
C3 C4 C30 128.0(4) . . ?
N5 C4 C30 119.8(4) . . ?
C4 N5 C18 119.3(3) . . ?
C4 N5 P1 112.4(3) . . ?
C18 N5 P1 128.2(3) . . ?
C11 C6 C7 120.6(4) . . ?
C11 C6 N2 119.7(4) . . ?
C7 C6 N2 119.6(4) . . ?
C8 C7 C6 117.8(4) . . ?
C8 C7 C15 119.0(4) . . ?
C6 C7 C15 123.1(4) . . ?
C7 C8 C9 122.3(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 118.9(4) . . ?
C10 C11 C12 118.5(4) . . ?
C6 C11 C12 122.6(4) . . ?
C13 C12 C11 112.7(4) . . ?
C13 C12 C14 109.2(4) . . ?
C11 C12 C14 111.3(4) . . ?
C13 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 111.7(4) . . ?
C7 C15 C17 110.2(4) . . ?
C16 C15 C17 110.8(4) . . ?
C7 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.1(4) . . ?
C23 C18 N5 120.1(4) . . ?
C19 C18 N5 118.4(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C27 120.2(4) . . ?
C18 C19 C27 122.6(4) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C18 119.0(4) . . ?
C22 C23 C24 118.4(4) . . ?
C18 C23 C24 122.6(4) . . ?
C23 C24 C25 111.4(3) . . ?
C23 C24 C26 111.0(4) . . ?
C25 C24 C26 110.2(4) . . ?
C23 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 112.0(4) . . ?
C19 C27 C28 113.4(4) . . ?
C29 C27 C28 108.5(4) . . ?
C19 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1' N1' H1'A 125(3) . . ?
P1' N1' H1'B 119(3) . . ?
H1'A N1' H1'B 103(4) . . ?
N1 P1' N1' 109.3(2) . . ?
N1 P1' N5' 111.97(18) . . ?
N1' P1' N5' 112.39(19) . . ?
N1 P1' N2' 120.27(18) . . ?
N1' P1' N2' 110.33(18) . . ?
N5' P1' N2' 91.62(17) . . ?
C3' N2' C6' 116.9(3) . . ?
C3' N2' P1' 111.3(2) . . ?
C6' N2' P1' 126.6(3) . . ?
C4' C3' N2' 111.7(4) . . ?
C4' C3' C30' 128.8(4) . . ?
N2' C3' C30' 119.2(3) . . ?
C3' C4' N5' 112.1(4) . . ?
C3' C4' C31' 128.0(4) . . ?
N5' C4' C31' 119.8(4) . . ?
C4' N5' C18' 120.4(3) . . ?
C4' N5' P1' 111.3(3) . . ?
C18' N5' P1' 128.1(3) . . ?
C7' C6' C11' 121.7(4) . . ?
C7' C6' N2' 119.3(4) . . ?
C11' C6' N2' 118.7(4) . . ?
C6' C7' C8' 118.7(4) . . ?
C6' C7' C15' 124.2(4) . . ?
C8' C7' C15' 117.1(4) . . ?
C9' C8' C7' 120.6(4) . . ?
C9' C8' H8' 119.7 . . ?
C7' C8' H8' 119.7 . . ?
C10' C9' C8' 120.0(4) . . ?
C10' C9' H9' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C9' C10' C11' 122.5(4) . . ?
C9' C10' H10' 118.7 . . ?
C11' C10' H10' 118.7 . . ?
C6' C11' C10' 116.4(4) . . ?
C6' C11' C12' 124.0(4) . . ?
C10' C11' C12' 119.6(4) . . ?
C11' C12' C14' 111.1(4) . . ?
C11' C12' C13' 111.7(4) . . ?
C14' C12' C13' 110.6(4) . . ?
C11' C12' H12' 107.7 . . ?
C14' C12' H12' 107.7 . . ?
C13' C12' H12' 107.7 . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C7' C15' C16' 112.0(4) . . ?
C7' C15' C17' 111.3(4) . . ?
C16' C15' C17' 110.2(4) . . ?
C7' C15' H15' 107.7 . . ?
C16' C15' H15' 107.7 . . ?
C17' C15' H15' 107.7 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19' C18' C23' 121.7(4) . . ?
C19' C18' N5' 118.7(4) . . ?
C23' C18' N5' 119.4(4) . . ?
C18' C19' C20' 118.4(4) . . ?
C18' C19' C27' 123.3(4) . . ?
C20' C19' C27' 118.3(4) . . ?
C21' C20' C19' 121.0(4) . . ?
C21' C20' H20' 119.5 . . ?
C19' C20' H20' 119.5 . . ?
C22' C21' C20' 119.8(4) . . ?
C22' C21' H21' 120.1 . . ?
C20' C21' H21' 120.1 . . ?
C21' C22' C23' 121.8(4) . . ?
C21' C22' H22' 119.1 . . ?
C23' C22' H22' 119.1 . . ?
C22' C23' C18' 117.3(4) . . ?
C22' C23' C24' 118.7(4) . . ?
C18' C23' C24' 124.0(4) . . ?
C26' C24' C23' 111.8(4) . . ?
C26' C24' C25' 110.6(4) . . ?
C23' C24' C25' 111.0(4) . . ?
C26' C24' H24' 107.8 . . ?
C23' C24' H24' 107.8 . . ?
C25' C24' H24' 107.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28' C27' C29' 109.6(5) . . ?
C28' C27' C19' 112.5(4) . . ?
C29' C27' C19' 112.9(4) . . ?
C28' C27' H27' 107.2 . . ?
C29' C27' H27' 107.2 . . ?
C19' C27' H27' 107.2 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C3' C30' H30D 109.5 . . ?
C3' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C3' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C4' C31' H31D 109.5 . . ?
C4' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C4' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C6T C1T C2T 121.5(5) . . ?
C6T C1T H1T 119.2 . . ?
C2T C1T H1T 119.2 . . ?
C3T C2T C1T 120.9(5) . . ?
C3T C2T H2T 119.6 . . ?
C1T C2T H2T 119.6 . . ?
C2T C3T C4T 118.7(5) . . ?
C2T C3T H3T 120.7 . . ?
C4T C3T H3T 120.7 . . ?
C5T C4T C3T 120.5(5) . . ?
C5T C4T H4T 119.8 . . ?
C3T C4T H4T 119.8 . . ?
C4T C5T C6T 121.8(5) . . ?
C4T C5T H5T 119.1 . . ?
C6T C5T H5T 119.1 . . ?
C1T C6T C5T 116.6(5) . . ?
C1T C6T C7T 121.9(6) . . ?
C5T C6T C7T 121.5(6) . . ?
C6T C7T H7T1 109.5 . . ?
C6T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
C6T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C9T C8T C13T 120.0 . . ?
C9T C8T H8T 120.0 . . ?
C13T C8T H8T 120.0 . . ?
C8T C9T C10T 120.0 . . ?
C8T C9T H9T 120.0 . . ?
C10T C9T H9T 120.0 . . ?
C9T C10T C11T 120.0 . . ?
C9T C10T H10T 120.0 . . ?
C11T C10T H10T 120.0 . . ?
C12T C11T C10T 120.0 . . ?
C12T C11T H11T 120.0 . . ?
C10T C11T H11T 120.0 . . ?
C11T C12T C13T 120.0 . . ?
C11T C12T H12T 120.0 . . ?
C13T C12T H12T 120.0 . . ?
C12T C13T C8T 120.0 . . ?
C12T C13T C14T 120.6(4) . . ?
C8T C13T C14T 119.4(4) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C13A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A C14A 120.6(6) . . ?
C8A C13A C14A 119.3(6) . . ?
C13A C14A H14J 109.5 . . ?
C13A C14A H14K 109.5 . . ?
H14J C14A H14K 109.5 . . ?
C13A C14A H14L 109.5 . . ?
H14J C14A H14L 109.5 . . ?
H14K C14A H14L 109.5 . . ?
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
O1 P1 1.489(3) . ?
N1 P1' 1.565(4) . ?
N1 P1 1.617(4) . ?
P1 N5 1.675(4) . ?
P1 N2 1.697(3) . ?
N2 C3 1.435(5) . ?
N2 C6 1.461(5) . ?
C3 C4 1.329(6) . ?
C3 C31 1.499(6) . ?
C4 N5 1.438(5) . ?
C4 C30 1.494(6) . ?
N5 C18 1.452(5) . ?
C6 C11 1.397(6) . ?
C6 C7 1.424(6) . ?
C7 C8 1.377(6) . ?
C7 C15 1.525(6) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.526(6) . ?
C12 C13 1.498(7) . ?
C12 C14 1.526(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(6) . ?
C15 C17 1.543(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.399(6) . ?
C18 C19 1.435(6) . ?
C19 C20 1.398(6) . ?
C19 C27 1.509(7) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.532(6) . ?
C24 C25 1.532(6) . ?
C24 C26 1.537(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.522(7) . ?
C27 C28 1.528(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1' P1' 1.633(4) . ?
N1' H1'A 0.911(19) . ?
N1' H1'B 0.906(19) . ?
P1' N5' 1.670(3) . ?
P1' N2' 1.682(4) . ?
N2' C3' 1.443(5) . ?
N2' C6' 1.470(5) . ?
C3' C4' 1.324(5) . ?
C3' C30' 1.494(6) . ?
C4' N5' 1.446(5) . ?
C4' C31' 1.500(6) . ?
N5' C18' 1.454(5) . ?
C6' C7' 1.400(6) . ?
C6' C11' 1.411(6) . ?
C7' C8' 1.404(6) . ?
C7' C15' 1.527(6) . ?
C8' C9' 1.383(6) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.362(6) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.419(6) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.492(6) . ?
C12' C14' 1.527(6) . ?
C12' C13' 1.540(6) . ?
C12' H12' 1.0000 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' C16' 1.538(6) . ?
C15' C17' 1.539(6) . ?
C15' H15' 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C19' 1.393(6) . ?
C18' C23' 1.416(6) . ?
C19' C20' 1.401(6) . ?
C19' C27' 1.534(6) . ?
C20' C21' 1.384(6) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.377(6) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.400(6) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.527(6) . ?
C24' C26' 1.525(6) . ?
C24' C25' 1.539(6) . ?
C24' H24' 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C28' 1.502(7) . ?
C27' C29' 1.523(7) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C1T C6T 1.384(8) . ?
C1T C2T 1.385(7) . ?
C1T H1T 0.9500 . ?
C2T C3T 1.363(7) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.395(8) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.359(7) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.406(8) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.469(7) . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
C8T C9T 1.3900 . ?
C8T C13T 1.3900 . ?
C8T H8T 0.9500 . ?
C9T C10T 1.3900 . ?
C9T H9T 0.9500 . ?
C10T C11T 1.3900 . ?
C10T H10T 0.9500 . ?
C11T C12T 1.3900 . ?
C11T H11T 0.9500 . ?
C12T C13T 1.3900 . ?
C12T H12T 0.9500 . ?
C13T C14T 1.490(8) . ?
C14T H14G 0.9800 . ?
C14T H14H 0.9800 . ?
C14T H14I 0.9800 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.483(9) . ?
C14A H14J 0.9800 . ?
C14A H14K 0.9800 . ?
C14A H14L 0.9800 . ?
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
N1' H1'B O1 0.906(19) 2.44(4) 3.096(5) 129(4) .
C16' H16E O1 0.98 2.46 3.403(5) 160.6 2_666
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
P1' N1 P1 O1 17.8(3) . . . . ?
P1' N1 P1 N5 150.3(3) . . . . ?
P1' N1 P1 N2 -110.5(3) . . . . ?
O1 P1 N2 C3 125.5(3) . . . . ?
N1 P1 N2 C3 -105.7(3) . . . . ?
N5 P1 N2 C3 3.7(3) . . . . ?
O1 P1 N2 C6 -24.8(4) . . . . ?
N1 P1 N2 C6 104.0(3) . . . . ?
N5 P1 N2 C6 -146.6(3) . . . . ?
C6 N2 C3 C4 149.3(4) . . . . ?
P1 N2 C3 C4 -2.3(4) . . . . ?
C6 N2 C3 C31 -32.9(6) . . . . ?
P1 N2 C3 C31 175.6(3) . . . . ?
N2 C3 C4 N5 -0.8(5) . . . . ?
C31 C3 C4 N5 -178.5(4) . . . . ?
N2 C3 C4 C30 173.1(4) . . . . ?
C31 C3 C4 C30 -4.5(8) . . . . ?
C3 C4 N5 C18 -172.7(4) . . . . ?
C30 C4 N5 C18 12.7(6) . . . . ?
C3 C4 N5 P1 3.6(4) . . . . ?
C30 C4 N5 P1 -170.9(3) . . . . ?
O1 P1 N5 C4 -120.4(3) . . . . ?
N1 P1 N5 C4 110.3(3) . . . . ?
N2 P1 N5 C4 -4.2(3) . . . . ?
O1 P1 N5 C18 55.6(4) . . . . ?
N1 P1 N5 C18 -73.7(4) . . . . ?
N2 P1 N5 C18 171.8(4) . . . . ?
C3 N2 C6 C11 108.2(5) . . . . ?
P1 N2 C6 C11 -103.5(4) . . . . ?
C3 N2 C6 C7 -69.5(5) . . . . ?
P1 N2 C6 C7 78.7(5) . . . . ?
C11 C6 C7 C8 2.0(6) . . . . ?
N2 C6 C7 C8 179.8(4) . . . . ?
C11 C6 C7 C15 -175.9(4) . . . . ?
N2 C6 C7 C15 1.9(6) . . . . ?
C6 C7 C8 C9 -2.3(7) . . . . ?
C15 C7 C8 C9 175.7(4) . . . . ?
C7 C8 C9 C10 1.3(7) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C6 -0.3(7) . . . . ?
C9 C10 C11 C12 -178.5(4) . . . . ?
C7 C6 C11 C10 -0.7(7) . . . . ?
N2 C6 C11 C10 -178.5(4) . . . . ?
C7 C6 C11 C12 177.4(4) . . . . ?
N2 C6 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C13 -43.2(6) . . . . ?
C6 C11 C12 C13 138.7(5) . . . . ?
C10 C11 C12 C14 79.9(6) . . . . ?
C6 C11 C12 C14 -98.2(5) . . . . ?
C8 C7 C15 C16 62.4(5) . . . . ?
C6 C7 C15 C16 -119.7(5) . . . . ?
C8 C7 C15 C17 -61.3(5) . . . . ?
C6 C7 C15 C17 116.6(5) . . . . ?
C4 N5 C18 C23 -91.8(5) . . . . ?
P1 N5 C18 C23 92.5(5) . . . . ?
C4 N5 C18 C19 81.6(5) . . . . ?
P1 N5 C18 C19 -94.1(5) . . . . ?
C23 C18 C19 C20 -0.3(6) . . . . ?
N5 C18 C19 C20 -173.6(4) . . . . ?
C23 C18 C19 C27 179.9(4) . . . . ?
N5 C18 C19 C27 6.5(6) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C27 C19 C20 C21 179.2(4) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C18 -2.4(7) . . . . ?
C21 C22 C23 C24 175.1(4) . . . . ?
C19 C18 C23 C22 1.7(6) . . . . ?
N5 C18 C23 C22 175.0(4) . . . . ?
C19 C18 C23 C24 -175.7(4) . . . . ?
N5 C18 C23 C24 -2.4(6) . . . . ?
C22 C23 C24 C25 62.1(5) . . . . ?
C18 C23 C24 C25 -120.5(5) . . . . ?
C22 C23 C24 C26 -61.0(5) . . . . ?
C18 C23 C24 C26 116.4(5) . . . . ?
C20 C19 C27 C29 80.3(5) . . . . ?
C18 C19 C27 C29 -99.9(5) . . . . ?
C20 C19 C27 C28 -42.9(6) . . . . ?
C18 C19 C27 C28 137.0(5) . . . . ?
P1 N1 P1' N1' 30.2(3) . . . . ?
P1 N1 P1' N5' 155.4(3) . . . . ?
P1 N1 P1' N2' -98.9(3) . . . . ?
N1 P1' N2' C3' -104.4(3) . . . . ?
N1' P1' N2' C3' 127.0(3) . . . . ?
N5' P1' N2' C3' 12.4(3) . . . . ?
N1 P1' N2' C6' 102.1(4) . . . . ?
N1' P1' N2' C6' -26.6(4) . . . . ?
N5' P1' N2' C6' -141.2(4) . . . . ?
C6' N2' C3' C4' 147.5(4) . . . . ?
P1' N2' C3' C4' -8.9(5) . . . . ?
C6' N2' C3' C30' -37.8(5) . . . . ?
P1' N2' C3' C30' 165.8(3) . . . . ?
N2' C3' C4' N5' -0.5(5) . . . . ?
C30' C3' C4' N5' -174.6(4) . . . . ?
N2' C3' C4' C31' 176.5(4) . . . . ?
C30' C3' C4' C31' 2.5(8) . . . . ?
C3' C4' N5' C18' -175.3(4) . . . . ?
C31' C4' N5' C18' 7.4(6) . . . . ?
C3' C4' N5' P1' 9.8(5) . . . . ?
C31' C4' N5' P1' -167.5(3) . . . . ?
N1 P1' N5' C4' 111.1(3) . . . . ?
N1' P1' N5' C4' -125.4(3) . . . . ?
N2' P1' N5' C4' -12.6(3) . . . . ?
N1 P1' N5' C18' -63.3(4) . . . . ?
N1' P1' N5' C18' 60.2(4) . . . . ?
N2' P1' N5' C18' 173.0(4) . . . . ?
C3' N2' C6' C7' -63.7(5) . . . . ?
P1' N2' C6' C7' 88.6(5) . . . . ?
C3' N2' C6' C11' 111.0(4) . . . . ?
P1' N2' C6' C11' -96.7(4) . . . . ?
C11' C6' C7' C8' -2.6(7) . . . . ?
N2' C6' C7' C8' 171.9(4) . . . . ?
C11' C6' C7' C15' 179.7(4) . . . . ?
N2' C6' C7' C15' -5.8(6) . . . . ?
C6' C7' C8' C9' 1.7(7) . . . . ?
C15' C7' C8' C9' 179.5(4) . . . . ?
C7' C8' C9' C10' 0.6(7) . . . . ?
C8' C9' C10' C11' -2.1(7) . . . . ?
C7' C6' C11' C10' 1.2(6) . . . . ?
N2' C6' C11' C10' -173.3(4) . . . . ?
C7' C6' C11' C12' 179.5(4) . . . . ?
N2' C6' C11' C12' 5.0(6) . . . . ?
C9' C10' C11' C6' 1.2(7) . . . . ?
C9' C10' C11' C12' -177.2(4) . . . . ?
C6' C11' C12' C14' -107.7(5) . . . . ?
C10' C11' C12' C14' 70.5(5) . . . . ?
C6' C11' C12' C13' 128.3(4) . . . . ?
C10' C11' C12' C13' -53.5(5) . . . . ?
C6' C7' C15' C16' -120.4(5) . . . . ?
C8' C7' C15' C16' 61.8(5) . . . . ?
C6' C7' C15' C17' 115.7(5) . . . . ?
C8' C7' C15' C17' -62.0(5) . . . . ?
C4' N5' C18' C19' 88.0(5) . . . . ?
P1' N5' C18' C19' -98.0(4) . . . . ?
C4' N5' C18' C23' -86.4(5) . . . . ?
P1' N5' C18' C23' 87.5(5) . . . . ?
C23' C18' C19' C20' 1.7(7) . . . . ?
N5' C18' C19' C20' -172.6(4) . . . . ?
C23' C18' C19' C27' -178.8(4) . . . . ?
N5' C18' C19' C27' 6.9(6) . . . . ?
C18' C19' C20' C21' -1.7(7) . . . . ?
C27' C19' C20' C21' 178.8(4) . . . . ?
C19' C20' C21' C22' 0.1(7) . . . . ?
C20' C21' C22' C23' 1.6(7) . . . . ?
C21' C22' C23' C18' -1.6(7) . . . . ?
C21' C22' C23' C24' 175.6(4) . . . . ?
C19' C18' C23' C22' -0.1(6) . . . . ?
N5' C18' C23' C22' 174.2(4) . . . . ?
C19' C18' C23' C24' -177.2(4) . . . . ?
N5' C18' C23' C24' -2.9(6) . . . . ?
C22' C23' C24' C26' 63.9(5) . . . . ?
C18' C23' C24' C26' -119.0(4) . . . . ?
C22' C23' C24' C25' -60.1(5) . . . . ?
C18' C23' C24' C25' 117.0(4) . . . . ?
C18' C19' C27' C28' -105.8(5) . . . . ?
C20' C19' C27' C28' 73.7(6) . . . . ?
C18' C19' C27' C29' 129.6(5) . . . . ?
C20' C19' C27' C29' -51.0(6) . . . . ?
C6T C1T C2T C3T -0.8(7) . . . . ?
C1T C2T C3T C4T 0.1(7) . . . . ?
C2T C3T C4T C5T 0.1(8) . . . . ?
C3T C4T C5T C6T 0.4(8) . . . . ?
C2T C1T C6T C5T 1.2(7) . . . . ?
C2T C1T C6T C7T -179.8(5) . . . . ?
C4T C5T C6T C1T -1.0(7) . . . . ?
C4T C5T C6T C7T -180.0(5) . . . . ?
C13T C8T C9T C10T 0.0 . . . . ?
C8T C9T C10T C11T 0.0 . . . . ?
C9T C10T C11T C12T 0.0 . . . . ?
C10T C11T C12T C13T 0.0 . . . . ?
C11T C12T C13T C8T 0.0 . . . . ?
C11T C12T C13T C14T 179.7(6) . . . . ?
C9T C8T C13T C12T 0.0 . . . . ?
C9T C8T C13T C14T -179.7(6) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C11A C12A C13A C14A -175.2(14) . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C8A C13A C14A 175.2(13) . . . . ?
