#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/71/4117182.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_4117182
loop_
_publ_author_name
'Musa A. Said'
'Melanie Pülm'
'Regine Herbst-Irmer'
'Kumara K. C. Swamy'
_publ_contact_author
;
      Dr. Regine Herbst-Irmer
      Institut für Anorganische Chemie
      Universität Göttingen
      Tammannstr. 4
      37077 Göttingen
      Germany
;
_publ_contact_author_email       rherbst@shelx.uni-ac.gwdg.de
_publ_contact_author_fax         '049 551 392582'
_publ_contact_author_phone       '049 551 393007'
_publ_section_title
;
 Bi- and Tricyclic Penta- and Hexacoordinated Phosphoranes with Varying
 Ring Sizes: Synthesis, Structures, and Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9841
_journal_page_last               9849
_journal_paper_doi               10.1021/ja960554v
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C52 H69 N O5.5 P'
_chemical_formula_weight         827.05
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                110.05(1)
_cell_angle_beta                 101.77(2)
_cell_angle_gamma                92.94(1)
_cell_formula_units_Z            4
_cell_length_a                   10.988(3)
_cell_length_b                   21.980(5)
_cell_length_c                   22.108(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     4868(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens SHELXTL-Plus'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device
'Stoe-Siemens-Huber four-circle-diffractometer'
_diffrn_measurement_method       'Profile data from 2theta/omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3520
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17857
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         .871
_refine_diff_density_min         -.448
_refine_diff_density_rms         .066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         17477
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1003P)²+5.6348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2256
_refine_ls_wR_factor_obs         0.1768
_reflns_number_observed          10877
_reflns_number_total             17492
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja960554v_1.cif
_cod_data_source_block           k34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1003P)^2^+5.6348P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1003P)^2^+5.6348P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4867.5(21)
_cod_original_formula_sum        'C52 H69 N O5.50 P'
_cod_database_code               4117182
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P -0.17242(8) 0.28109(4) 0.08189(5) 0.0284(2) Uani 1 d . .
O1 O -0.1046(2) 0.31767(12) 0.04129(12) 0.0340(6) Uani 1 d . .
C1 C 0.0156(7) 0.3466(4) 0.0515(3) 0.029(2) Uani 0.525(4) d PDU 1
C2 C 0.0712(8) 0.3919(4) 0.1117(4) 0.039(2) Uani 0.525(4) d PDU 1
H2 H 0.0295(8) 0.4014(4) 0.1469(4) 0.047 Uiso 0.525(4) calc PR 1
C3 C 0.1923(9) 0.4250(6) 0.1219(6) 0.054(3) Uani 0.525(4) d PDU 1
H3 H 0.2324(9) 0.4559(6) 0.1644(6) 0.065 Uiso 0.525(4) calc PR 1
C4 C 0.2517(8) 0.4131(4) 0.0714(4) 0.058(2) Uani 0.525(4) d PDU 1
H4 H 0.3309(8) 0.4370(4) 0.0783(4) 0.070 Uiso 0.525(4) calc PR 1
C5 C 0.1965(6) 0.3660(4) 0.0101(4) 0.044(2) Uani 0.525(4) d PDU 1
C6 C 0.2586(7) 0.3471(5) -0.0472(5) 0.060(2) Uani 0.525(4) d PDU 1
H6 H 0.3419(7) 0.3655(5) -0.0420(5) 0.072 Uiso 0.525(4) calc PR 1
C7 C 0.2004(10) 0.3078(6) -0.1001(5) 0.074(3) Uani 0.525(4) d PDU 1
H7 H 0.2350(10) 0.3001(6) -0.1377(5) 0.089 Uiso 0.525(4) calc PR 1
C8 C 0.0836(9) 0.2735(5) -0.1079(4) 0.072(3) Uani 0.525(4) d PDU 1
H8 H 0.0477(9) 0.2400(5) -0.1495(4) 0.086 Uiso 0.525(4) calc PR 1
N1 N 0.0193(6) 0.2847(3) -0.0608(3) 0.050(2) Uani 0.525(4) d PDU 1
C9 C 0.0764(6) 0.3309(3) -0.0017(3) 0.033(2) Uani 0.525(4) d PDU 1
C1' C -0.0038(8) 0.3697(4) 0.0760(5) 0.035(2) Uani 0.475(4) d PDU 2
C2' C 0.1141(8) 0.3531(4) 0.0838(5) 0.050(2) Uani 0.475(4) d PDU 2
H2' H 0.1267(8) 0.3084(4) 0.0710(5) 0.060 Uiso 0.475(4) calc PR 2
C3' C 0.2178(10) 0.4026(6) 0.1112(10) 0.067(4) Uani 0.475(4) d PDU 2
H3' H 0.3003(10) 0.3912(6) 0.1131(10) 0.081 Uiso 0.475(4) calc PR 2
C4' C 0.2009(9) 0.4664(5) 0.1348(6) 0.058(3) Uani 0.475(4) d PDU 2
H4' H 0.2710(9) 0.4990(5) 0.1585(6) 0.070 Uiso 0.475(4) calc PR 2
C5' C 0.0802(7) 0.4843(4) 0.1242(4) 0.041(2) Uani 0.475(4) d PDU 2
C6' C 0.0556(8) 0.5523(4) 0.1451(5) 0.047(2) Uani 0.475(4) d PDU 2
H6' H 0.1199(8) 0.5871(4) 0.1724(5) 0.056 Uiso 0.475(4) calc PR 2
C7' C -0.0547(9) 0.5627(4) 0.1253(5) 0.055(2) Uani 0.475(4) d PDU 2
H7' H -0.0696(9) 0.6063(4) 0.1308(5) 0.066 Uiso 0.475(4) calc PR 2
C8' C -0.1549(8) 0.5131(4) 0.0958(4) 0.046(2) Uani 0.475(4) d PDU 2
H8' H -0.2364(8) 0.5253(4) 0.0864(4) 0.055 Uiso 0.475(4) calc PR 2
N1' N -0.1452(6) 0.4504(3) 0.0797(3) 0.035(2) Uani 0.475(4) d PDU 2
C9' C -0.0255(6) 0.4353(3) 0.0931(4) 0.033(2) Uani 0.475(4) d PDU 2
O2 O -0.1996(2) 0.34960(11) 0.13022(12) 0.0325(6) Uani 1 d . .
O3 O -0.2703(2) 0.24485(11) 0.01290(11) 0.0295(5) Uani 1 d . .
O4 O -0.0404(2) 0.25541(11) 0.10364(11) 0.0290(5) Uani 1 d . .
O5 O -0.2434(2) 0.23731(11) 0.11899(11) 0.0284(5) Uani 1 d . .
C20 C -0.4549(4) 0.3185(2) 0.0610(2) 0.0372(9) Uani 1 d . .
H20A H -0.3888(4) 0.3364(2) 0.0450(2) 0.045 Uiso 1 calc R .
H20B H -0.5317(4) 0.3378(2) 0.0496(2) 0.045 Uiso 1 calc R .
C21 C -0.2890(3) 0.3584(2) 0.1691(2) 0.0325(8) Uani 1 d . .
C22 C -0.2516(3) 0.3895(2) 0.2378(2) 0.0349(8) Uani 1 d . .
C23 C -0.3467(3) 0.3956(2) 0.2718(2) 0.0380(9) Uani 1 d . .
H23 H -0.3244(3) 0.4168(2) 0.3186(2) 0.046 Uiso 1 calc R .
C24 C -0.4719(3) 0.3727(2) 0.2413(2) 0.0383(9) Uani 1 d . .
C25 C -0.5031(4) 0.3467(2) 0.1728(2) 0.0411(9) Uani 1 d . .
H25 H -0.5888(4) 0.3327(2) 0.1503(2) 0.049 Uiso 1 calc R .
C26 C -0.4138(3) 0.3405(2) 0.1358(2) 0.0337(8) Uani 1 d . .
C31 C -0.3891(3) 0.2095(2) 0.0011(2) 0.0288(8) Uani 1 d . .
C32 C -0.4123(3) 0.1435(2) -0.0377(2) 0.0290(8) Uani 1 d . .
C33 C -0.5348(3) 0.1136(2) -0.0492(2) 0.0355(8) Uani 1 d . .
H33 H -0.5538(3) 0.0681(2) -0.0746(2) 0.043 Uiso 1 calc R .
C34 C -0.6298(3) 0.1462(2) -0.0257(2) 0.0345(8) Uani 1 d . .
C35 C -0.6010(3) 0.2125(2) 0.0103(2) 0.0360(9) Uani 1 d . .
H35 H -0.6649(3) 0.2363(2) 0.0263(2) 0.043 Uiso 1 calc R .
C36 C -0.4813(3) 0.2453(2) 0.0238(2) 0.0318(8) Uani 1 d . .
C41 C -0.0435(3) 0.2169(2) 0.1419(2) 0.0264(7) Uani 1 d . .
C42 C 0.0577(3) 0.1923(2) 0.1677(2) 0.0293(8) Uani 1 d . .
H42 H 0.1384(3) 0.2007(2) 0.1608(2) 0.035 Uiso 1 calc R .
C43 C 0.0367(3) 0.1544(2) 0.2048(2) 0.0325(8) Uani 1 d . .
C44 C -0.0848(3) 0.1435(2) 0.2123(2) 0.0322(8) Uani 1 d . .
H44 H -0.0976(3) 0.1171(2) 0.2372(2) 0.039 Uiso 1 calc R .
C45 C -0.1889(3) 0.1683(2) 0.1861(2) 0.0298(8) Uani 1 d . .
C46 C -0.1625(3) 0.2064(2) 0.1502(2) 0.0269(7) Uani 1 d . .
C50 C -0.1160(3) 0.4198(2) 0.2757(2) 0.0383(9) Uani 1 d . .
C51 C -0.0772(4) 0.4745(2) 0.2519(2) 0.0556(12) Uani 1 d . .
H51A H -0.0933(28) 0.4575(5) 0.2034(3) 0.083 Uiso 1 calc R .
H51B H 0.0123(8) 0.4903(11) 0.2709(13) 0.083 Uiso 1 calc R .
H51C H -0.1261(21) 0.5107(7) 0.2663(14) 0.083 Uiso 1 calc R .
C52 C -0.0255(4) 0.3684(2) 0.2647(2) 0.0464(10) Uani 1 d . .
H52A H -0.0204(21) 0.3527(10) 0.2182(4) 0.070 Uiso 1 calc R .
H52B H -0.0561(14) 0.3317(7) 0.2756(14) 0.070 Uiso 1 calc R .
H52C H 0.0579(7) 0.3880(4) 0.2933(11) 0.070 Uiso 1 calc R .
C53 C -0.1027(4) 0.4505(2) 0.3507(2) 0.0540(12) Uani 1 d . .
H53A H -0.0155(7) 0.4698(14) 0.3726(3) 0.081 Uiso 1 calc R .
H53B H -0.1264(28) 0.4168(4) 0.3674(3) 0.081 Uiso 1 calc R .
H53C H -0.1578(22) 0.4846(11) 0.3600(2) 0.081 Uiso 1 calc R .
C60 C -0.5708(4) 0.3780(2) 0.2822(2) 0.0460(10) Uani 1 d . .
C61 C -0.5191(5) 0.3624(3) 0.3435(3) 0.075(2) Uani 1 d . .
H61A H -0.5855(11) 0.3612(20) 0.3669(11) 0.113 Uiso 1 calc R .
H61B H -0.4498(25) 0.3961(11) 0.3729(9) 0.113 Uiso 1 calc R .
H61C H -0.4885(34) 0.3198(9) 0.3305(3) 0.113 Uiso 1 calc R .
C62 C -0.6052(4) 0.4471(2) 0.3026(3) 0.0654(14) Uani 1 d . .
H62A H -0.6412(31) 0.4565(6) 0.2628(3) 0.098 Uiso 1 calc R .
H62B H -0.5298(7) 0.4782(3) 0.3282(15) 0.098 Uiso 1 calc R .
H62C H -0.6668(25) 0.4511(5) 0.3297(15) 0.098 Uiso 1 calc R .
C63 C -0.6896(4) 0.3300(2) 0.2424(3) 0.0594(13) Uani 1 d . .
H63A H -0.6671(6) 0.2857(3) 0.2251(14) 0.089 Uiso 1 calc R .
H63B H -0.7304(17) 0.3423(10) 0.2054(10) 0.089 Uiso 1 calc R .
H63C H -0.7472(14) 0.3311(12) 0.2711(5) 0.089 Uiso 1 calc R .
C70 C -0.7615(4) 0.1111(2) -0.0378(2) 0.0427(10) Uani 1 d D .
C71 C -0.7921(7) 0.1168(4) 0.0268(3) 0.065(2) Uani 0.654(4) d PD 1
H71A H -0.8765(7) 0.0943(4) 0.0184(3) 0.098 Uiso 0.654(4) calc PR 1
H71B H -0.7887(7) 0.1631(4) 0.0538(3) 0.098 Uiso 0.654(4) calc PR 1
H71C H -0.7311(7) 0.0969(4) 0.0506(3) 0.098 Uiso 0.654(4) calc PR 1
C72 C -0.7755(7) 0.0370(3) -0.0807(4) 0.067(2) Uani 0.654(4) d PD 1
H72A H -0.7560(7) 0.0318(3) -0.1233(4) 0.100 Uiso 0.654(4) calc PR 1
H72B H -0.8618(7) 0.0171(3) -0.0882(4) 0.100 Uiso 0.654(4) calc PR 1
H72C H -0.7176(7) 0.0154(3) -0.0574(4) 0.100 Uiso 0.654(4) calc PR 1
C73 C -0.8583(6) 0.1407(4) -0.0761(4) 0.065(2) Uani 0.654(4) d PD 1
H73A H -0.8377(6) 0.1368(4) -0.1183(4) 0.098 Uiso 0.654(4) calc PR 1
H73B H -0.8569(6) 0.1869(4) -0.0498(4) 0.098 Uiso 0.654(4) calc PR 1
H73C H -0.9420(6) 0.1173(4) -0.0848(4) 0.098 Uiso 0.654(4) calc PR 1
C71' C -0.8224(12) 0.0923(7) -0.1082(5) 0.065(2) Uani 0.346(4) d PD 2
H71D H -0.8273(12) 0.1315(7) -0.1198(5) 0.098 Uiso 0.346(4) calc PR 2
H71E H -0.9071(12) 0.0700(7) -0.1169(5) 0.098 Uiso 0.346(4) calc PR 2
H71F H -0.7734(12) 0.0629(7) -0.1350(5) 0.098 Uiso 0.346(4) calc PR 2
C72' C -0.8399(12) 0.1580(6) 0.0041(7) 0.067(2) Uani 0.346(4) d PD 2
H72D H -0.7997(12) 0.1708(6) 0.0513(7) 0.100 Uiso 0.346(4) calc PR 2
H72E H -0.9247(12) 0.1356(6) -0.0048(7) 0.100 Uiso 0.346(4) calc PR 2
H72F H -0.8447(12) 0.1970(6) -0.0077(7) 0.100 Uiso 0.346(4) calc PR 2
C73' C -0.7482(12) 0.0551(6) -0.0138(7) 0.065(2) Uani 0.346(4) d PD 2
H73D H -0.7068(12) 0.0718(6) 0.0335(7) 0.098 Uiso 0.346(4) calc PR 2
H73E H -0.6977(12) 0.0249(6) -0.0386(7) 0.098 Uiso 0.346(4) calc PR 2
H73F H -0.8314(12) 0.0320(6) -0.0206(7) 0.098 Uiso 0.346(4) calc PR 2
C80 C -0.3134(3) 0.1039(2) -0.0675(2) 0.0344(8) Uani 1 d . .
C81 C -0.3684(4) 0.0336(2) -0.1104(2) 0.0572(13) Uani 1 d . .
H81A H -0.3035(9) 0.0103(5) -0.1295(13) 0.086 Uiso 1 calc R .
H81B H -0.4382(20) 0.0332(2) -0.1461(10) 0.086 Uiso 1 calc R .
H81C H -0.3988(28) 0.0119(5) -0.0832(4) 0.086 Uiso 1 calc R .
C82 C -0.2045(4) 0.1017(2) -0.0128(2) 0.0415(9) Uani 1 d . .
H82A H -0.1561(15) 0.1452(4) 0.0101(9) 0.062 Uiso 1 calc R .
H82B H -0.1501(14) 0.0705(10) -0.0325(2) 0.062 Uiso 1 calc R .
H82C H -0.2379(4) 0.0878(13) 0.0190(7) 0.062 Uiso 1 calc R .
C83 C -0.2608(4) 0.1345(2) -0.1112(2) 0.0495(11) Uani 1 d . .
H83A H -0.1999(21) 0.1080(8) -0.1309(12) 0.074 Uiso 1 calc R .
H83B H -0.2193(24) 0.1789(6) -0.0842(4) 0.074 Uiso 1 calc R .
H83C H -0.3294(6) 0.1361(13) -0.1465(9) 0.074 Uiso 1 calc R .
C90 C 0.1436(4) 0.1271(2) 0.2391(2) 0.0371(9) Uani 1 d . .
C91 C 0.1704(5) 0.1651(3) 0.3137(2) 0.071(2) Uani 1 d . .
H91A H 0.2347(26) 0.1462(12) 0.3368(3) 0.106 Uiso 1 calc R .
H91B H 0.0933(10) 0.1626(15) 0.3291(4) 0.106 Uiso 1 calc R .
H91C H 0.2003(33) 0.2109(5) 0.3231(3) 0.106 Uiso 1 calc R .
C92 C 0.1074(4) 0.0542(2) 0.2238(3) 0.0649(14) Uani 1 d . .
H92A H 0.1775(13) 0.0371(5) 0.2450(15) 0.097 Uiso 1 calc R .
H92B H 0.0877(32) 0.0307(3) 0.1758(3) 0.097 Uiso 1 calc R .
H92C H 0.0338(20) 0.0483(3) 0.2409(15) 0.097 Uiso 1 calc R .
C93 C 0.2646(4) 0.1341(2) 0.2171(2) 0.0517(11) Uani 1 d . .
H93A H 0.3287(9) 0.1141(13) 0.2389(12) 0.078 Uiso 1 calc R .
H93B H 0.2940(16) 0.1805(2) 0.2292(13) 0.078 Uiso 1 calc R .
H93C H 0.2490(8) 0.1121(13) 0.1689(3) 0.078 Uiso 1 calc R .
C110 C -0.3199(3) 0.1556(2) 0.1957(2) 0.0344(8) Uani 1 d . .
C111 C -0.3561(4) 0.2208(2) 0.2369(2) 0.0499(11) Uani 1 d . .
H11A H -0.4417(11) 0.2139(3) 0.2419(13) 0.075 Uiso 1 calc R .
H11B H -0.3518(27) 0.2520(5) 0.2143(7) 0.075 Uiso 1 calc R .
H11C H -0.2980(17) 0.2382(7) 0.2807(6) 0.075 Uiso 1 calc R .
C112 C -0.3255(4) 0.1077(2) 0.2320(2) 0.0537(12) Uani 1 d . .
H11D H -0.4112(8) 0.1004(12) 0.2368(14) 0.080 Uiso 1 calc R .
H11E H -0.2680(22) 0.1261(7) 0.2759(6) 0.080 Uiso 1 calc R .
H11F H -0.3009(28) 0.0662(6) 0.2064(8) 0.080 Uiso 1 calc R .
C113 C -0.4146(4) 0.1271(2) 0.1289(2) 0.0458(10) Uani 1 d . .
H11G H -0.4978(6) 0.1178(13) 0.1358(2) 0.069 Uiso 1 calc R .
H11H H -0.3893(15) 0.0865(7) 0.1016(6) 0.069 Uiso 1 calc R .
H11I H -0.4173(20) 0.1585(6) 0.1063(6) 0.069 Uiso 1 calc R .
P2 P 0.62744(9) 0.70388(5) 0.34298(5) 0.0323(2) Uani 1 d . .
O6 O 0.5077(2) 0.65045(12) 0.29178(12) 0.0358(6) Uani 1 d . .
O7 O 0.6620(2) 0.71959(12) 0.28253(12) 0.0331(6) Uani 1 d . .
O8 O 0.6929(2) 0.64785(12) 0.36232(12) 0.0331(6) Uani 1 d . .
O9 O 0.5212(2) 0.73716(12) 0.38058(12) 0.0361(6) Uani 1 d . .
O10 O 0.7401(2) 0.76391(12) 0.39994(12) 0.0343(6) Uani 1 d . .
C201 C 0.5099(3) 0.6060(2) 0.2306(2) 0.0330(8) Uani 1 d . .
C202 C 0.5732(4) 0.5533(2) 0.2241(2) 0.0385(9) Uani 1 d . .
H202 H 0.6177(4) 0.5465(2) 0.2624(2) 0.046 Uiso 1 calc R .
C203 C 0.5725(4) 0.5092(2) 0.1607(2) 0.0515(11) Uani 1 d . .
H203 H 0.6177(4) 0.4728(2) 0.1564(2) 0.062 Uiso 1 calc R .
C204 C 0.5085(5) 0.5176(3) 0.1057(2) 0.0646(14) Uani 1 d . .
H204 H 0.5099(5) 0.4875(3) 0.0631(2) 0.078 Uiso 1 calc R .
C205 C 0.4396(4) 0.5710(2) 0.1112(2) 0.0478(11) Uani 1 d . .
C206 C 0.3672(5) 0.5814(3) 0.0562(2) 0.076(2) Uani 1 d . .
H206 H 0.3659(5) 0.5527(3) 0.0126(2) 0.091 Uiso 1 calc R .
C207 C 0.2992(5) 0.6322(3) 0.0650(3) 0.071(2) Uani 1 d . .
H207 H 0.2489(5) 0.6395(3) 0.0284(3) 0.085 Uiso 1 calc R .
C208 C 0.3058(5) 0.6731(2) 0.1297(2) 0.0621(13) Uani 1 d . .
H208 H 0.2589(5) 0.7090(2) 0.1357(2) 0.075 Uiso 1 calc R .
N201 N 0.3708(3) 0.6667(2) 0.1830(2) 0.0524(10) Uani 1 d . .
C209 C 0.4392(4) 0.6154(2) 0.1746(2) 0.0372(9) Uani 1 d . .
C220 C 0.8787(3) 0.6559(2) 0.2913(2) 0.0312(8) Uani 1 d . .
H22A H 0.7938(3) 0.6320(2) 0.2678(2) 0.037 Uiso 1 calc R .
H22B H 0.9387(3) 0.6329(2) 0.2666(2) 0.037 Uiso 1 calc R .
C221 C 0.7751(3) 0.7546(2) 0.2839(2) 0.0313(8) Uani 1 d . .
C222 C 0.7732(4) 0.8141(2) 0.2743(2) 0.0360(9) Uani 1 d . .
C223 C 0.8894(4) 0.8440(2) 0.2757(2) 0.0387(9) Uani 1 d . .
H223 H 0.8925(4) 0.8849(2) 0.2699(2) 0.046 Uiso 1 calc R .
C224 C 1.0013(4) 0.8177(2) 0.2852(2) 0.0348(8) Uani 1 d . .
C225 C 0.9944(3) 0.7566(2) 0.2904(2) 0.0332(8) Uani 1 d . .
H225 H 1.0686(3) 0.7365(2) 0.2948(2) 0.040 Uiso 1 calc R .
C226 C 0.8822(3) 0.7242(2) 0.2893(2) 0.0305(8) Uani 1 d . .
C231 C 0.8193(3) 0.6490(2) 0.3943(2) 0.0303(8) Uani 1 d . .
C232 C 0.8459(3) 0.6394(2) 0.4548(2) 0.0326(8) Uani 1 d . .
C233 C 0.9714(4) 0.6385(2) 0.4810(2) 0.0372(9) Uani 1 d . .
H233 H 0.9934(4) 0.6325(2) 0.5222(2) 0.045 Uiso 1 calc R .
C234 C 1.0679(4) 0.6458(2) 0.4501(2) 0.0393(9) Uani 1 d . .
C235 C 1.0337(3) 0.6520(2) 0.3889(2) 0.0351(8) Uani 1 d . .
H235 H 1.0966(3) 0.6556(2) 0.3662(2) 0.042 Uiso 1 calc R .
C236 C 0.9095(3) 0.6529(2) 0.3599(2) 0.0308(8) Uani 1 d . .
C241 C 0.5671(3) 0.7930(2) 0.4361(2) 0.0332(8) Uani 1 d . .
C242 C 0.4944(4) 0.8279(2) 0.4761(2) 0.0343(8) Uani 1 d . .
H242 H 0.4063(4) 0.8159(2) 0.4665(2) 0.041 Uiso 1 calc R .
C243 C 0.5560(3) 0.8817(2) 0.5312(2) 0.0337(8) Uani 1 d . .
C244 C 0.6858(4) 0.8973(2) 0.5419(2) 0.0350(8) Uani 1 d . .
H244 H 0.7266(4) 0.9346(2) 0.5793(2) 0.042 Uiso 1 calc R .
C245 C 0.7595(3) 0.8614(2) 0.5007(2) 0.0332(8) Uani 1 d . .
C246 C 0.6935(3) 0.8080(2) 0.4474(2) 0.0325(8) Uani 1 d . .
C250 C 1.1279(4) 0.8520(2) 0.2884(2) 0.0421(10) Uani 1 d . .
C251 C 1.1891(5) 0.8071(2) 0.2370(3) 0.069(2) Uani 1 d . .
H25A H 1.2688(17) 0.8300(7) 0.2380(13) 0.104 Uiso 1 calc R .
H25B H 1.1332(16) 0.7947(14) 0.1929(4) 0.104 Uiso 1 calc R .
H25C H 1.2047(32) 0.7678(9) 0.2472(11) 0.104 Uiso 1 calc R .
C252 C 1.2102(4) 0.8692(3) 0.3582(2) 0.0608(13) Uani 1 d . .
H25D H 1.2931(11) 0.8900(15) 0.3608(5) 0.091 Uiso 1 calc R .
H25E H 1.2191(26) 0.8293(3) 0.3682(7) 0.091 Uiso 1 calc R .
H25F H 1.1711(16) 0.8994(13) 0.3904(3) 0.091 Uiso 1 calc R .
C253 C 1.1160(5) 0.9147(2) 0.2732(2) 0.0534(11) Uani 1 d . .
H25G H 1.1992(6) 0.9345(8) 0.2749(15) 0.080 Uiso 1 calc R .
H25H H 1.0793(27) 0.9455(6) 0.3062(9) 0.080 Uiso 1 calc R .
H25I H 1.0617(24) 0.9043(3) 0.2289(7) 0.080 Uiso 1 calc R .
C260 C 0.6534(4) 0.8439(2) 0.2580(2) 0.0498(11) Uani 1 d . .
C261 C 0.6820(5) 0.9130(2) 0.2581(3) 0.072(2) Uani 1 d . .
H26A H 0.6034(6) 0.9311(8) 0.2498(19) 0.108 Uiso 1 calc R .
H26B H 0.7261(32) 0.9111(3) 0.2233(13) 0.108 Uiso 1 calc R .
H26C H 0.7350(30) 0.9409(5) 0.3013(7) 0.108 Uiso 1 calc R .
C262 C 0.5769(5) 0.8000(3) 0.1889(2) 0.0676(14) Uani 1 d . .
H26D H 0.5616(29) 0.7552(5) 0.1876(6) 0.101 Uiso 1 calc R .
H26E H 0.6238(16) 0.8005(14) 0.1557(3) 0.101 Uiso 1 calc R .
H26F H 0.4966(15) 0.8162(11) 0.1791(8) 0.101 Uiso 1 calc R .
C263 C 0.5731(5) 0.8504(3) 0.3089(3) 0.0623(14) Uani 1 d . .
H26G H 0.6261(8) 0.8716(15) 0.3538(3) 0.094 Uiso 1 calc R .
H26H H 0.5359(26) 0.8069(3) 0.3037(12) 0.094 Uiso 1 calc R .
H26I H 0.5063(20) 0.8767(15) 0.3016(11) 0.094 Uiso 1 calc R .
C270 C 1.2034(4) 0.6448(2) 0.4834(2) 0.0523(11) Uani 1 d . .
C271 C 1.2947(5) 0.6627(4) 0.4482(4) 0.106(3) Uani 1 d . .
H27A H 1.3805(5) 0.6640(26) 0.4725(15) 0.159 Uiso 1 calc R .
H27B H 1.2829(34) 0.7058(12) 0.4457(23) 0.159 Uiso 1 calc R .
H27C H 1.2802(33) 0.6301(14) 0.4033(10) 0.159 Uiso 1 calc R .
C272 C 1.2197(5) 0.5781(2) 0.4877(3) 0.0663(14) Uani 1 d . .
H27D H 1.1601(23) 0.5673(8) 0.5111(15) 0.099 Uiso 1 calc R .
H27E H 1.3055(11) 0.5789(6) 0.5118(15) 0.099 Uiso 1 calc R .
H27F H 1.2040(32) 0.5452(4) 0.4429(3) 0.099 Uiso 1 calc R .
C273 C 1.2353(5) 0.6959(3) 0.5562(3) 0.084(2) Uani 1 d . .
H27G H 1.1847(30) 0.6821(11) 0.5821(6) 0.125 Uiso 1 calc R .
H27H H 1.2167(39) 0.7388(5) 0.5556(3) 0.125 Uiso 1 calc R .
H27I H 1.3245(10) 0.6985(16) 0.5764(8) 0.125 Uiso 1 calc R .
C280 C 0.7459(4) 0.6276(2) 0.4904(2) 0.0382(9) Uani 1 d . .
C281 C 0.8050(4) 0.6153(3) 0.5537(2) 0.0563(12) Uani 1 d . .
H28A H 0.7387(5) 0.6053(16) 0.5738(9) 0.084 Uiso 1 calc R .
H28B H 0.8609(24) 0.6544(6) 0.5851(7) 0.084 Uiso 1 calc R .
H28C H 0.8532(25) 0.5784(10) 0.5426(3) 0.084 Uiso 1 calc R .
C282 C 0.6764(4) 0.6873(2) 0.5113(2) 0.0441(10) Uani 1 d . .
H28D H 0.6253(21) 0.6823(7) 0.5413(11) 0.066 Uiso 1 calc R .
H28E H 0.6221(20) 0.6909(8) 0.4720(2) 0.066 Uiso 1 calc R .
H28F H 0.7374(4) 0.7268(3) 0.5341(12) 0.066 Uiso 1 calc R .
C283 C 0.6523(4) 0.5677(2) 0.4454(2) 0.0541(12) Uani 1 d . .
H28G H 0.5900(18) 0.5602(9) 0.4690(6) 0.081 Uiso 1 calc R .
H28H H 0.6966(6) 0.5294(4) 0.4329(13) 0.081 Uiso 1 calc R .
H28I H 0.6100(21) 0.5751(6) 0.4054(8) 0.081 Uiso 1 calc R .
C290 C 0.4805(4) 0.9209(2) 0.5785(2) 0.0426(10) Uani 1 d D .
C291 C 0.5620(6) 0.9728(3) 0.6407(3) 0.065(2) Uani 0.761(8) d PD 1
H29A H 0.6266(6) 0.9526(3) 0.6620(3) 0.097 Uiso 0.761(8) calc PR 1
H29B H 0.5099(6) 0.9927(3) 0.6714(3) 0.097 Uiso 0.761(8) calc PR 1
H29C H 0.6022(6) 1.0065(3) 0.6288(3) 0.097 Uiso 0.761(8) calc PR 1
C292 C 0.4201(9) 0.8723(3) 0.6046(4) 0.088(3) Uani 0.761(8) d PD 1
H29D H 0.4861(9) 0.8539(3) 0.6271(4) 0.132 Uiso 0.761(8) calc PR 1
H29E H 0.3646(9) 0.8370(3) 0.5673(4) 0.132 Uiso 0.761(8) calc PR 1
H29F H 0.3713(9) 0.8954(3) 0.6358(4) 0.132 Uiso 0.761(8) calc PR 1
C293 C 0.3815(8) 0.9490(5) 0.5445(3) 0.097(3) Uani 0.761(8) d PD 1
H29G H 0.3307(8) 0.9144(5) 0.5047(3) 0.146 Uiso 0.761(8) calc PR 1
H29H H 0.4202(8) 0.9825(5) 0.5318(3) 0.146 Uiso 0.761(8) calc PR 1
H29I H 0.3279(8) 0.9687(5) 0.5744(3) 0.146 Uiso 0.761(8) calc PR 1
C294 C 0.3482(13) 0.8886(9) 0.5664(11) 0.065(2) Uani 0.239(8) d PD 2
H29J H 0.3078(13) 0.8739(9) 0.5191(11) 0.097 Uiso 0.239(8) calc PR 2
H29K H 0.3003(13) 0.9199(9) 0.5918(11) 0.097 Uiso 0.239(8) calc PR 2
H29L H 0.3510(13) 0.8509(9) 0.5805(11) 0.097 Uiso 0.239(8) calc PR 2
C295 C 0.4660(26) 0.9837(9) 0.5604(12) 0.088(3) Uani 0.239(8) d PD 2
H29M H 0.4236(26) 0.9710(9) 0.5135(12) 0.132 Uiso 0.239(8) calc PR 2
H29N H 0.5491(26) 1.0076(9) 0.5686(12) 0.132 Uiso 0.239(8) calc PR 2
H29O H 0.4162(26) 1.0118(9) 0.5878(12) 0.132 Uiso 0.239(8) calc PR 2
C296 C 0.5457(21) 0.9441(14) 0.6506(7) 0.097(3) Uani 0.239(8) d PD 2
H29P H 0.6309(21) 0.9648(14) 0.6570(7) 0.146 Uiso 0.239(8) calc PR 2
H29Q H 0.5498(21) 0.9067(14) 0.6652(7) 0.146 Uiso 0.239(8) calc PR 2
H29R H 0.4991(21) 0.9758(14) 0.6765(7) 0.146 Uiso 0.239(8) calc PR 2
C310 C 0.9011(4) 0.8801(2) 0.5133(2) 0.0372(9) Uani 1 d . .
C311 C 0.9276(4) 0.8957(2) 0.4543(2) 0.0533(11) Uani 1 d . .
H31A H 0.8970(26) 0.8575(5) 0.4135(3) 0.080 Uiso 1 calc R .
H31B H 1.0181(5) 0.9070(15) 0.4613(8) 0.080 Uiso 1 calc R .
H31C H 0.8846(24) 0.9327(10) 0.4505(9) 0.080 Uiso 1 calc R .
C312 C 0.9695(4) 0.8227(2) 0.5201(2) 0.0487(11) Uani 1 d . .
H31D H 0.9432(21) 0.7848(5) 0.4786(5) 0.073 Uiso 1 calc R .
H31E H 0.9487(22) 0.8113(9) 0.5563(10) 0.073 Uiso 1 calc R .
H31F H 1.0603(4) 0.8352(5) 0.5298(15) 0.073 Uiso 1 calc R .
C313 C 0.9526(4) 0.9395(2) 0.5764(2) 0.0466(10) Uani 1 d . .
H31G H 0.9337(24) 0.9307(6) 0.6143(3) 0.070 Uiso 1 calc R .
H31H H 0.9136(20) 0.9775(4) 0.5723(6) 0.070 Uiso 1 calc R .
H31I H 1.0437(5) 0.9486(9) 0.5833(8) 0.070 Uiso 1 calc R .
O1S O 1.2495(4) 0.6770(3) 0.2954(3) 0.116(2) Uani 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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_publ_flag
O3 P1 O2 118.50(13) y
O3 P1 O4 123.43(13) y
O2 P1 O4 117.88(13) y
O3 P1 O1 85.35(13) y
O2 P1 O1 91.39(13) y
O4 P1 O1 89.08(12) y
O3 P1 O5 91.51(12) y
O2 P1 O5 93.03(12) y
O4 P1 O5 89.88(12) y
O1 P1 O5 175.43(13) y
C1 O1 P1 133.3(4) ?
C1' O1 P1 120.4(5) ?
C2 C1 O1 118.8(6) ?
C2 C1 C9 121.4(6) ?
O1 C1 C9 119.8(6) ?
C1 C2 C3 119.5(7) ?
C4 C3 C2 120.8(9) ?
C3 C4 C5 119.9(7) ?
C4 C5 C9 120.8(7) ?
C4 C5 C6 123.4(7) ?
C9 C5 C6 115.8(7) ?
C7 C6 C5 118.7(8) ?
C6 C7 C8 122.4(8) ?
N1 C8 C7 124.5(8) ?
C8 N1 C9 115.6(7) ?
N1 C9 C1 119.9(6) ?
N1 C9 C5 122.6(6) ?
C1 C9 C5 117.4(6) ?
C2' C1' C9' 121.6(8) ?
C2' C1' O1 117.0(7) ?
C9' C1' O1 120.8(7) ?
C1' C2' C3' 119.5(8) ?
C4' C3' C2' 120.7(10) ?
C3' C4' C5' 120.0(9) ?
C4' C5' C9' 120.0(7) ?
C4' C5' C6' 123.0(8) ?
C9' C5' C6' 117.1(7) ?
C7' C6' C5' 117.1(7) ?
C6' C7' C8' 122.6(8) ?
N1' C8' C7' 124.7(8) ?
C8' N1' C9' 115.5(6) ?
N1' C9' C1' 120.3(7) ?
N1' C9' C5' 122.0(6) ?
C1' C9' C5' 117.7(7) ?
C21 O2 P1 126.1(2) ?
C31 O3 P1 128.0(2) ?
C41 O4 P1 115.0(2) ?
C46 O5 P1 113.3(2) ?
C26 C20 C36 115.8(3) ?
C26 C21 C22 122.4(3) ?
C26 C21 O2 117.1(3) ?
C22 C21 O2 120.3(3) ?
C23 C22 C21 116.0(3) ?
C23 C22 C50 120.0(3) ?
C21 C22 C50 124.0(3) ?
C24 C23 C22 123.8(4) ?
C25 C24 C23 116.9(4) ?
C25 C24 C60 122.2(3) ?
C23 C24 C60 121.0(4) ?
C24 C25 C26 122.3(4) ?
C21 C26 C25 118.2(4) ?
C21 C26 C20 122.0(3) ?
C25 C26 C20 119.7(3) ?
C36 C31 C32 123.1(3) ?
C36 C31 O3 116.6(3) ?
C32 C31 O3 119.9(3) ?
C31 C32 C33 115.5(3) ?
C31 C32 C80 123.9(3) ?
C33 C32 C80 120.6(3) ?
C34 C33 C32 124.0(4) ?
C35 C34 C33 117.2(3) ?
C35 C34 C70 120.5(3) ?
C33 C34 C70 122.2(3) ?
C34 C35 C36 121.8(3) ?
C31 C36 C35 118.2(3) ?
C31 C36 C20 121.6(3) ?
C35 C36 C20 120.2(3) ?
C42 C41 C46 124.1(3) ?
C42 C41 O4 124.9(3) ?
C46 C41 O4 111.0(3) ?
C41 C42 C43 116.8(3) ?
C42 C43 C44 118.5(3) ?
C42 C43 C90 121.7(3) ?
C44 C43 C90 119.7(3) ?
C45 C44 C43 125.2(3) ?
C46 C45 C44 114.0(3) ?
C46 C45 C110 122.4(3) ?
C44 C45 C110 123.7(3) ?
O5 C46 C41 110.8(3) ?
O5 C46 C45 127.9(3) ?
C41 C46 C45 121.3(3) ?
C52 C50 C53 106.7(3) ?
C52 C50 C22 111.5(3) ?
C53 C50 C22 112.4(3) ?
C52 C50 C51 110.3(3) ?
C53 C50 C51 107.5(3) ?
C22 C50 C51 108.4(3) ?
C61 C60 C62 109.7(4) ?
C61 C60 C63 107.9(4) ?
C62 C60 C63 108.9(4) ?
C61 C60 C24 109.9(3) ?
C62 C60 C24 109.1(4) ?
C63 C60 C24 111.3(3) ?
C71' C70 C73' 114.7(7) ?
C71' C70 C34 108.3(6) ?
C71 C70 C34 110.2(4) ?
C73' C70 C34 107.7(6) ?
C71 C70 C73 109.9(5) ?
C34 C70 C73 109.9(4) ?
C71' C70 C72' 109.0(7) ?
C73' C70 C72' 107.2(7) ?
C34 C70 C72' 110.0(5) ?
C71 C70 C72 107.8(5) ?
C34 C70 C72 112.6(4) ?
C73 C70 C72 106.3(5) ?
C81 C80 C82 107.3(3) ?
C81 C80 C83 107.5(3) ?
C82 C80 C83 108.6(3) ?
C81 C80 C32 111.8(3) ?
C82 C80 C32 111.0(3) ?
C83 C80 C32 110.4(3) ?
C93 C90 C91 107.7(4) ?
C93 C90 C43 112.7(3) ?
C91 C90 C43 108.4(3) ?
C93 C90 C92 107.3(3) ?
C91 C90 C92 110.4(4) ?
C43 C90 C92 110.3(3) ?
C45 C110 C113 110.4(3) ?
C45 C110 C112 111.7(3) ?
C113 C110 C112 108.1(3) ?
C45 C110 C111 108.4(3) ?
C113 C110 C111 109.3(3) ?
C112 C110 C111 108.9(3) ?
O8 P2 O7 117.15(13) y
O8 P2 O9 119.07(14) y
O7 P2 O9 123.55(14) y
O8 P2 O6 91.06(14) y
O7 P2 O6 90.45(13) y
O9 P2 O6 83.87(13) y
O8 P2 O10 92.55(13) y
O7 P2 O10 92.30(13) y
O9 P2 O10 90.05(13) y
O6 P2 O10 173.88(13) y
C201 O6 P2 125.0(2) ?
C221 O7 P2 126.4(2) ?
C231 O8 P2 129.1(2) ?
C241 O9 P2 114.4(2) ?
C246 O10 P2 113.0(2) ?
C202 C201 O6 121.7(3) ?
C202 C201 C209 120.9(3) ?
O6 C201 C209 117.4(3) ?
C201 C202 C203 119.7(4) ?
C204 C203 C202 121.1(4) ?
C203 C204 C205 120.2(4) ?
C209 C205 C206 117.4(4) ?
C209 C205 C204 119.3(4) ?
C206 C205 C204 123.3(4) ?
C207 C206 C205 120.3(5) ?
C206 C207 C208 117.5(4) ?
N201 C208 C207 125.8(4) ?
C208 N201 C209 117.2(4) ?
N201 C209 C205 121.9(4) ?
N201 C209 C201 119.3(3) ?
C205 C209 C201 118.8(3) ?
C236 C220 C226 115.0(3) ?
C226 C221 C222 123.0(3) ?
C226 C221 O7 116.8(3) ?
C222 C221 O7 120.0(3) ?
C223 C222 C221 115.2(3) ?
C223 C222 C260 120.5(3) ?
C221 C222 C260 124.1(4) ?
C224 C223 C222 124.1(3) ?
C225 C224 C223 117.3(3) ?
C225 C224 C250 119.4(3) ?
C223 C224 C250 123.2(3) ?
C226 C225 C224 121.6(3) ?
C225 C226 C221 118.5(3) ?
C225 C226 C220 119.4(3) ?
C221 C226 C220 122.0(3) ?
C236 C231 C232 123.0(3) ?
C236 C231 O8 117.1(3) ?
C232 C231 O8 119.6(3) ?
C233 C232 C231 115.6(3) ?
C233 C232 C280 120.2(3) ?
C231 C232 C280 124.2(3) ?
C232 C233 C234 123.8(4) ?
C235 C234 C233 117.3(4) ?
C235 C234 C270 123.0(4) ?
C233 C234 C270 119.8(4) ?
C234 C235 C236 121.6(3) ?
C231 C236 C235 118.5(3) ?
C231 C236 C220 123.0(3) ?
C235 C236 C220 118.5(3) ?
C246 C241 C242 124.1(3) ?
C246 C241 O9 111.7(3) ?
C242 C241 O9 124.1(3) ?
C241 C242 C243 116.8(3) ?
C242 C243 C244 118.6(3) ?
C242 C243 C290 119.0(3) ?
C244 C243 C290 122.4(3) ?
C243 C244 C245 124.2(3) ?
C246 C245 C244 114.5(3) ?
C246 C245 C310 122.4(3) ?
C244 C245 C310 123.1(3) ?
C241 C246 O10 110.8(3) ?
C241 C246 C245 121.6(3) ?
O10 C246 C245 127.5(3) ?
C224 C250 C251 109.7(3) ?
C224 C250 C252 108.3(3) ?
C251 C250 C252 110.5(4) ?
C224 C250 C253 112.4(4) ?
C251 C250 C253 107.0(3) ?
C252 C250 C253 108.9(4) ?
C222 C260 C261 112.0(4) ?
C222 C260 C262 108.3(3) ?
C261 C260 C262 108.8(4) ?
C222 C260 C263 112.2(3) ?
C261 C260 C263 106.0(4) ?
C262 C260 C263 109.5(4) ?
C271 C270 C272 110.4(5) ?
C271 C270 C234 112.1(4) ?
C272 C270 C234 110.1(4) ?
C271 C270 C273 107.7(5) ?
C272 C270 C273 107.2(4) ?
C234 C270 C273 109.2(4) ?
C283 C280 C282 109.6(3) ?
C283 C280 C232 110.3(3) ?
C282 C280 C232 110.9(3) ?
C283 C280 C281 107.6(4) ?
C282 C280 C281 106.9(3) ?
C232 C280 C281 111.3(3) ?
C296 C290 C294 111.1(10) ?
C293 C290 C291 111.6(5) ?
C293 C290 C243 111.5(4) ?
C296 C290 C243 114.8(10) ?
C294 C290 C243 114.1(7) ?
C291 C290 C243 113.1(4) ?
C293 C290 C292 109.8(5) ?
C291 C290 C292 104.0(4) ?
C243 C290 C292 106.3(4) ?
C296 C290 C295 106.5(10) ?
C294 C290 C295 105.7(9) ?
C243 C290 C295 103.5(8) ?
C313 C310 C245 112.4(3) ?
C313 C310 C311 108.7(3) ?
C245 C310 C311 108.6(3) ?
C313 C310 C312 107.9(3) ?
C245 C310 C312 109.5(3) ?
C311 C310 C312 109.8(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O3 1.590(3) y
P1 O2 1.603(2) y
P1 O4 1.625(2) y
P1 O1 1.647(2) y
P1 O5 1.713(2) y
O1 C1 1.377(7) ?
O1 C1' 1.430(9) ?
C1 C2 1.354(9) ?
C1 C9 1.418(9) ?
C2 C3 1.420(11) ?
C3 C4 1.362(13) ?
C4 C5 1.384(11) ?
C5 C9 1.422(9) ?
C5 C6 1.504(10) ?
C6 C7 1.211(12) ?
C7 C8 1.402(12) ?
C8 N1 1.337(10) ?
N1 C9 1.350(8) ?
C1' C2' 1.357(10) ?
C1' C9' 1.406(10) ?
C2' C3' 1.411(12) ?
C3' C4' 1.356(13) ?
C4' C5' 1.399(11) ?
C5' C9' 1.421(9) ?
C5' C6' 1.463(10) ?
C6' C7' 1.262(11) ?
C7' C8' 1.387(11) ?
C8' N1' 1.316(9) ?
N1' C9' 1.372(9) ?
O2 C21 1.412(4) ?
O3 C31 1.412(4) ?
O4 C41 1.390(4) ?
O5 C46 1.365(4) ?
C20 C26 1.515(5) ?
C20 C36 1.516(5) ?
C21 C26 1.383(5) ?
C21 C22 1.395(5) ?
C22 C23 1.394(5) ?
C22 C50 1.539(5) ?
C23 C24 1.386(5) ?
C24 C25 1.383(6) ?
C24 C60 1.534(5) ?
C25 C26 1.384(5) ?
C31 C36 1.383(5) ?
C31 C32 1.388(5) ?
C32 C33 1.401(5) ?
C32 C80 1.538(5) ?
C33 C34 1.384(5) ?
C34 C35 1.383(5) ?
C34 C70 1.532(5) ?
C35 C36 1.391(5) ?
C41 C42 1.367(5) ?
C41 C46 1.377(5) ?
C42 C43 1.393(5) ?
C43 C44 1.398(5) ?
C43 C90 1.529(5) ?
C44 C45 1.397(5) ?
C45 C46 1.392(5) ?
C45 C110 1.524(5) ?
C50 C52 1.532(5) ?
C50 C53 1.533(6) ?
C50 C51 1.542(6) ?
C60 C61 1.517(7) ?
C60 C62 1.521(6) ?
C60 C63 1.531(6) ?
C70 C71' 1.464(9) ?
C70 C71 1.500(7) ?
C70 C73' 1.502(10) ?
C70 C73 1.534(7) ?
C70 C72' 1.558(9) ?
C70 C72 1.560(7) ?
C80 C81 1.524(5) ?
C80 C82 1.533(5) ?
C80 C83 1.535(5) ?
C90 C93 1.525(5) ?
C90 C91 1.529(6) ?
C90 C92 1.531(6) ?
C110 C113 1.527(5) ?
C110 C112 1.532(5) ?
C110 C111 1.533(5) ?
P2 O8 1.595(3) y
P2 O7 1.600(3) y
P2 O9 1.630(2) y
P2 O6 1.647(3) y
P2 O10 1.708(3) y
O6 C201 1.375(4) ?
O7 C221 1.417(4) ?
O8 C231 1.419(4) ?
O9 C241 1.385(4) ?
O10 C246 1.369(4) ?
C201 C202 1.363(5) ?
C201 C209 1.408(5) ?
C202 C203 1.403(6) ?
C203 C204 1.352(6) ?
C204 C205 1.412(6) ?
C205 C209 1.407(5) ?
C205 C206 1.408(6) ?
C206 C207 1.356(7) ?
C207 C208 1.389(7) ?
C208 N201 1.303(6) ?
N201 C209 1.368(5) ?
C220 C236 1.512(5) ?
C220 C226 1.514(5) ?
C221 C226 1.388(5) ?
C221 C222 1.397(5) ?
C222 C223 1.395(5) ?
C222 C260 1.532(5) ?
C223 C224 1.393(5) ?
C224 C225 1.387(5) ?
C224 C250 1.525(5) ?
C225 C226 1.384(5) ?
C231 C236 1.382(5) ?
C231 C232 1.399(5) ?
C232 C233 1.387(5) ?
C232 C280 1.535(5) ?
C233 C234 1.403(5) ?
C234 C235 1.382(5) ?
C234 C270 1.525(6) ?
C235 C236 1.388(5) ?
C241 C246 1.362(5) ?
C241 C242 1.377(5) ?
C242 C243 1.391(5) ?
C243 C244 1.402(5) ?
C243 C290 1.528(5) ?
C244 C245 1.407(5) ?
C245 C246 1.382(5) ?
C245 C310 1.533(5) ?
C250 C251 1.526(6) ?
C250 C252 1.530(6) ?
C250 C253 1.531(6) ?
C260 C261 1.535(6) ?
C260 C262 1.535(7) ?
C260 C263 1.540(6) ?
C270 C271 1.503(7) ?
C270 C272 1.518(6) ?
C270 C273 1.570(7) ?
C280 C283 1.525(6) ?
C280 C282 1.532(5) ?
C280 C281 1.538(6) ?
C290 C293 1.477(7) ?
C290 C296 1.501(12) ?
C290 C294 1.515(11) ?
C290 C291 1.520(7) ?
C290 C292 1.556(7) ?
C290 C295 1.571(12) ?
C310 C313 1.526(5) ?
C310 C311 1.534(6) ?
C310 C312 1.537(5) ?
