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#$Date: 2023-08-05 12:33:20 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159476.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_7159476
loop_
_publ_author_name
'Gbubele, Joseph D.'
'Misiaszek, Tomasz'
'Siczek, Miłosz'
'Olszewski, Tomasz K.'
_publ_section_title
;
 α-Amido sulphones as useful intermediates in the preparation of
 C-chiral α-aminophosphonates and α-aminophosphonic
 acids.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6180
_journal_page_last               6191
_journal_paper_doi               10.1039/d3ob00924f
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C46 H42 N O7 P'
_chemical_formula_sum            'C46 H42 N O7 P'
_chemical_formula_weight         751.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.768(3)
_cell_length_b                   11.588(3)
_cell_length_c                   31.149(7)
_cell_measurement_reflns_used    29949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.33
_cell_measurement_theta_min      2.87
_cell_volume                     3845.4(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.266
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.044(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         19844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+2.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                19308
_reflns_number_total             19844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00924f2.cif
_cod_data_source_block           tom2
_cod_depositor_comments
'Adding full bibliography for 7159475--7159476.cif.'
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7159476
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P11 P 0.65757(13) 0.31177(13) 0.44571(4) 0.0172(3) Uani 1 1 d . . . . .
O11 O 0.5222(4) 0.3163(4) 0.44542(12) 0.0243(9) Uani 1 1 d . . . . .
O21 O 0.7143(3) 0.1872(3) 0.43840(10) 0.0196(8) Uani 1 1 d . . . . .
O31 O 0.7115(3) 0.3938(3) 0.41211(10) 0.0169(7) Uani 1 1 d . . . . .
O41 O 0.6943(4) 0.1202(3) 0.32287(11) 0.0221(8) Uani 1 1 d . . . . .
O51 O 0.5997(3) 0.2910(3) 0.30187(10) 0.0179(8) Uani 1 1 d . . . . .
O61 O 0.7976(3) 0.2270(4) 0.59868(11) 0.0238(9) Uani 1 1 d . . . . .
O71 O 0.9421(4) 0.2770(4) 0.55560(11) 0.0244(10) Uani 1 1 d . . . . .
N11 N 0.7343(4) 0.2939(4) 0.53197(14) 0.0203(10) Uani 1 1 d . . . . .
H11 H 0.657568 0.273988 0.535435 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6850(5) 0.1145(5) 0.40000(16) 0.0192(11) Uani 1 1 d . . . . .
C21 C 0.7071(5) 0.1902(5) 0.36133(16) 0.0202(11) Uani 1 1 d . . . . .
H21 H 0.794598 0.221290 0.366855 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6160(5) 0.2908(5) 0.34851(15) 0.0191(11) Uani 1 1 d . . . . .
H31 H 0.533676 0.273415 0.358372 0.023 Uiso 1 1 calc R U . . .
C41 C 0.6626(5) 0.4101(5) 0.36621(16) 0.0163(11) Uani 1 1 d . . . . .
C51 C 0.6649(6) 0.1949(5) 0.28640(17) 0.0252(12) Uani 1 1 d . . . . .
C61 C 0.7841(6) 0.2355(6) 0.27059(18) 0.0276(13) Uani 1 1 d . . . . .
H61A H 0.835243 0.279101 0.293674 0.041 Uiso 1 1 calc R U . . .
H61B H 0.762576 0.285088 0.245107 0.041 Uiso 1 1 calc R U . . .
H61C H 0.831662 0.168514 0.262744 0.041 Uiso 1 1 calc R U . . .
C71 C 0.5753(6) 0.1315(5) 0.25253(17) 0.0289(14) Uani 1 1 d . . . . .
H71A H 0.612246 0.057311 0.246050 0.043 Uiso 1 1 calc R U . . .
H71B H 0.559804 0.177989 0.226023 0.043 Uiso 1 1 calc R U . . .
H71C H 0.495895 0.117950 0.263586 0.043 Uiso 1 1 calc R U . . .
C81 C 0.7601(5) 0.3584(5) 0.49442(15) 0.0185(11) Uani 1 1 d . . . . .
H81 H 0.847752 0.338522 0.490029 0.022 Uiso 1 1 calc R U . . .
C91 C 0.8356(6) 0.2658(5) 0.56161(17) 0.0218(12) Uani 1 1 d . . . . .
C101 C 0.8980(5) 0.1816(5) 0.62998(16) 0.0219(11) Uani 1 1 d . . . . .
H10A H 0.974317 0.229182 0.629908 0.026 Uiso 1 1 calc R U . . .
H10B H 0.917661 0.101743 0.621934 0.026 Uiso 1 1 calc R U . . .
C111 C 0.5534(5) 0.0645(5) 0.39958(17) 0.0195(11) Uani 1 1 d . . . . .
C211 C 0.5144(7) 0.0324(7) 0.43893(19) 0.0379(17) Uani 1 1 d . . . . .
H211 H 0.568626 0.047215 0.465245 0.045 Uiso 1 1 calc R U . . .
C311 C 0.4006(7) -0.0195(6) 0.4408(2) 0.0399(18) Uani 1 1 d . . . . .
H311 H 0.376412 -0.039168 0.468020 0.048 Uiso 1 1 calc R U . . .
C411 C 0.3228(6) -0.0426(6) 0.4033(2) 0.0330(14) Uani 1 1 d . . . . .
H411 H 0.244070 -0.078464 0.404552 0.040 Uiso 1 1 calc R U . . .
C511 C 0.3561(5) -0.0151(5) 0.3640(2) 0.0267(13) Uani 1 1 d . . . . .
H511 H 0.300838 -0.032018 0.338088 0.032 Uiso 1 1 calc R U . . .
C611 C 0.4724(5) 0.0386(5) 0.36174(17) 0.0234(12) Uani 1 1 d . . . . .
H611 H 0.495638 0.057199 0.334291 0.028 Uiso 1 1 calc R U . . .
C121 C 0.7824(5) 0.0175(5) 0.40537(17) 0.0216(12) Uani 1 1 d . . . . .
C221 C 0.8946(5) 0.0290(5) 0.43440(18) 0.0235(12) Uani 1 1 d . . . . .
H221 H 0.907394 0.094759 0.452706 0.028 Uiso 1 1 calc R U . . .
C321 C 0.9865(5) -0.0550(6) 0.4365(2) 0.0312(14) Uani 1 1 d . . . . .
H321 H 1.061719 -0.046789 0.456327 0.037 Uiso 1 1 calc R U . . .
C421 C 0.9693(6) -0.1516(6) 0.4096(2) 0.0335(15) Uani 1 1 d . . . . .
H421 H 1.033097 -0.208658 0.410883 0.040 Uiso 1 1 calc R U . . .
C521 C 0.8593(6) -0.1641(5) 0.3810(2) 0.0336(14) Uani 1 1 d . . . . .
H521 H 0.847602 -0.229962 0.362653 0.040 Uiso 1 1 calc R U . . .
C621 C 0.7660(6) -0.0809(5) 0.37888(18) 0.0286(13) Uani 1 1 d . . . . .
H621 H 0.690359 -0.090632 0.359344 0.034 Uiso 1 1 calc R U . . .
C141 C 0.5587(5) 0.5022(5) 0.36267(17) 0.0200(11) Uani 1 1 d . . . . .
C241 C 0.4489(5) 0.4895(5) 0.33318(17) 0.0211(11) Uani 1 1 d . . . . .
H241 H 0.435844 0.421759 0.315924 0.025 Uiso 1 1 calc R U . . .
C341 C 0.3588(5) 0.5760(5) 0.32913(19) 0.0260(12) Uani 1 1 d . . . . .
H341 H 0.283813 0.567497 0.309177 0.031 Uiso 1 1 calc R U . . .
C441 C 0.3784(6) 0.6744(6) 0.35409(18) 0.0295(13) Uani 1 1 d . . . . .
H441 H 0.315537 0.732488 0.351804 0.035 Uiso 1 1 calc R U . . .
C541 C 0.4903(6) 0.6894(6) 0.38286(18) 0.0315(13) Uani 1 1 d . . . . .
H541 H 0.504685 0.758594 0.399204 0.038 Uiso 1 1 calc R U . . .
C641 C 0.5797(5) 0.6024(5) 0.38719(18) 0.0249(12) Uani 1 1 d . . . . .
H641 H 0.655111 0.611287 0.406904 0.030 Uiso 1 1 calc R U . . .
C151 C 0.7744(5) 0.4577(5) 0.34590(16) 0.0178(11) Uani 1 1 d . . . . .
C251 C 0.7514(5) 0.5136(5) 0.30655(17) 0.0217(11) Uani 1 1 d . . . . .
H251 H 0.667343 0.524655 0.293026 0.026 Uiso 1 1 calc R U . . .
C351 C 0.8506(6) 0.5544(5) 0.28626(19) 0.0289(13) Uani 1 1 d . . . . .
H351 H 0.834123 0.591258 0.258779 0.035 Uiso 1 1 calc R U . . .
C451 C 0.9740(6) 0.5404(6) 0.3068(2) 0.0371(15) Uani 1 1 d . . . . .
H451 H 1.042139 0.568909 0.293677 0.044 Uiso 1 1 calc R U . . .
C551 C 0.9957(6) 0.4845(6) 0.3464(2) 0.0330(15) Uani 1 1 d . . . . .
H551 H 1.079518 0.473675 0.360276 0.040 Uiso 1 1 calc R U . . .
C651 C 0.8971(5) 0.4440(6) 0.36613(18) 0.0264(13) Uani 1 1 d . . . . .
H651 H 0.913404 0.406850 0.393552 0.032 Uiso 1 1 calc R U . . .
C181 C 0.7557(6) 0.4894(5) 0.49962(17) 0.0218(12) Uani 1 1 d . . . . .
C281 C 0.8409(6) 0.5570(6) 0.48235(17) 0.0275(13) Uani 1 1 d . . . . .
H281 H 0.903905 0.521481 0.468443 0.033 Uiso 1 1 calc R U . . .
C381 C 0.8363(7) 0.6764(6) 0.48492(18) 0.0341(16) Uani 1 1 d . . . . .
H381 H 0.895849 0.722382 0.472997 0.041 Uiso 1 1 calc R U . . .
C481 C 0.7442(7) 0.7278(6) 0.5050(2) 0.0403(17) Uani 1 1 d . . . . .
H481 H 0.740192 0.809569 0.506712 0.048 Uiso 1 1 calc R U . . .
C581 C 0.6592(7) 0.6623(6) 0.5223(2) 0.0423(18) Uani 1 1 d . . . . .
H581 H 0.596294 0.698313 0.536131 0.051 Uiso 1 1 calc R U . . .
C681 C 0.6641(6) 0.5422(6) 0.5199(2) 0.0322(14) Uani 1 1 d . . . . .
H681 H 0.604830 0.496590 0.532078 0.039 Uiso 1 1 calc R U . . .
C110 C 0.8604(5) 0.1823(6) 0.67437(16) 0.0236(12) Uani 1 1 d . . . . .
C210 C 0.7735(6) 0.2598(6) 0.68660(19) 0.0313(14) Uani 1 1 d . . . . .
H210 H 0.733376 0.313241 0.665973 0.038 Uiso 1 1 calc R U . . .
C310 C 0.7450(7) 0.2600(7) 0.72828(19) 0.0399(17) Uani 1 1 d . . . . .
H310 H 0.685567 0.313583 0.736196 0.048 Uiso 1 1 calc R U . . .
C410 C 0.8029(6) 0.1819(7) 0.75895(19) 0.0381(16) Uani 1 1 d . . . . .
H410 H 0.784040 0.182219 0.787809 0.046 Uiso 1 1 calc R U . . .
C510 C 0.8872(6) 0.1049(7) 0.74673(19) 0.0363(15) Uani 1 1 d . . . . .
H510 H 0.926876 0.050912 0.767262 0.044 Uiso 1 1 calc R U . . .
C610 C 0.9157(6) 0.1045(6) 0.70477(19) 0.0313(14) Uani 1 1 d . . . . .
H610 H 0.974053 0.049885 0.696833 0.038 Uiso 1 1 calc R U . . .
P12 P 0.20613(12) 0.68803(12) 0.05364(4) 0.0154(3) Uani 1 1 d . . . . .
O12 O 0.0718(3) 0.6896(4) 0.05458(12) 0.0221(8) Uani 1 1 d . . . . .
O22 O 0.2765(3) 0.8092(3) 0.06130(11) 0.0175(7) Uani 1 1 d . . . . .
O32 O 0.2830(3) 0.6015(3) 0.08636(10) 0.0181(8) Uani 1 1 d . . . . .
O42 O 0.3675(4) 0.8704(3) 0.17704(11) 0.0215(8) Uani 1 1 d . . . . .
O52 O 0.2817(3) 0.7037(3) 0.19777(11) 0.0197(8) Uani 1 1 d . . . . .
O62 O 0.2071(3) 0.7792(3) -0.09901(11) 0.0217(8) Uani 1 1 d . . . . .
O72 O 0.3902(3) 0.7249(4) -0.05793(12) 0.0230(9) Uani 1 1 d . . . . .
N12 N 0.2038(4) 0.7085(4) -0.03326(14) 0.0203(10) Uani 1 1 d . . . . .
H12 H 0.124327 0.729144 -0.036414 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2824(5) 0.8818(5) 0.09979(15) 0.0166(10) Uani 1 1 d . . . . .
C22 C 0.3405(5) 0.8041(5) 0.13802(15) 0.0177(10) Uani 1 1 d . . . . .
H22 H 0.420595 0.770406 0.130948 0.021 Uiso 1 1 calc R U . . .
C32 C 0.2568(5) 0.7049(5) 0.15135(15) 0.0167(10) Uani 1 1 d . . . . .
H32 H 0.166638 0.725259 0.142108 0.020 Uiso 1 1 calc R U . . .
C42 C 0.2826(5) 0.5859(5) 0.13277(15) 0.0170(11) Uani 1 1 d . . . . .
C52 C 0.3697(5) 0.7942(5) 0.21331(16) 0.0194(11) Uani 1 1 d . . . . .
C62 C 0.5009(6) 0.7463(6) 0.22715(19) 0.0300(14) Uani 1 1 d . . . . .
H62A H 0.535343 0.718914 0.201537 0.045 Uiso 1 1 calc R U . . .
H62B H 0.496871 0.681957 0.247323 0.045 Uiso 1 1 calc R U . . .
H62C H 0.555100 0.807068 0.241498 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3201(6) 0.8595(5) 0.24921(18) 0.0308(14) Uani 1 1 d . . . . .
H72A H 0.373416 0.926796 0.257361 0.046 Uiso 1 1 calc R U . . .
H72B H 0.320663 0.808888 0.274455 0.046 Uiso 1 1 calc R U . . .
H72C H 0.234049 0.885026 0.239116 0.046 Uiso 1 1 calc R U . . .
C82 C 0.2618(5) 0.6410(5) 0.00440(16) 0.0197(11) Uani 1 1 d . . . . .
H82 H 0.353564 0.659132 0.008186 0.024 Uiso 1 1 calc R U . . .
C92 C 0.2794(5) 0.7372(5) -0.06286(16) 0.0175(11) Uani 1 1 d . . . . .
C102 C 0.2778(6) 0.8197(6) -0.13177(16) 0.0286(13) Uani 1 1 d . . . . .
H102 H 0.349725 0.767444 -0.133391 0.034 Uiso 1 1 calc R U . . .
H103 H 0.311337 0.897665 -0.123954 0.034 Uiso 1 1 calc R U . . .
C112 C 0.1535(5) 0.9351(4) 0.10117(16) 0.0169(10) Uani 1 1 d . . . . .
C212 C 0.0823(6) 0.9667(5) 0.06180(17) 0.0248(13) Uani 1 1 d . . . . .
H212 H 0.113122 0.949592 0.035444 0.030 Uiso 1 1 calc R U . . .
C312 C -0.0309(6) 1.0219(6) 0.06030(19) 0.0295(14) Uani 1 1 d . . . . .
H312 H -0.076566 1.044177 0.033145 0.035 Uiso 1 1 calc R U . . .
C412 C -0.0793(5) 1.0454(5) 0.0986(2) 0.0267(13) Uani 1 1 d . . . . .
H412 H -0.157850 1.083287 0.097841 0.032 Uiso 1 1 calc R U . . .
C512 C -0.0108(5) 1.0125(5) 0.13750(19) 0.0244(12) Uani 1 1 d . . . . .
H512 H -0.043592 1.026878 0.163712 0.029 Uiso 1 1 calc R U . . .
C612 C 0.1054(5) 0.9586(5) 0.13925(16) 0.0208(11) Uani 1 1 d . . . . .
H612 H 0.151796 0.937952 0.166474 0.025 Uiso 1 1 calc R U . . .
C122 C 0.3784(5) 0.9778(4) 0.09397(16) 0.0171(10) Uani 1 1 d . . . . .
C222 C 0.4601(5) 0.9660(5) 0.06365(17) 0.0223(12) Uani 1 1 d . . . . .
H222 H 0.455748 0.900338 0.045243 0.027 Uiso 1 1 calc R U . . .
C322 C 0.5498(5) 1.0533(5) 0.06066(18) 0.0246(12) Uani 1 1 d . . . . .
H322 H 0.606144 1.046118 0.040019 0.029 Uiso 1 1 calc R U . . .
C422 C 0.5567(5) 1.1483(5) 0.08711(18) 0.0276(13) Uani 1 1 d . . . . .
H422 H 0.617984 1.205941 0.084708 0.033 Uiso 1 1 calc R U . . .
C522 C 0.4753(6) 1.1609(5) 0.11727(18) 0.0294(14) Uani 1 1 d . . . . .
H522 H 0.480741 1.226572 0.135700 0.035 Uiso 1 1 calc R U . . .
C622 C 0.3844(6) 1.0754(5) 0.12033(17) 0.0265(13) Uani 1 1 d . . . . .
H622 H 0.326809 1.084219 0.140475 0.032 Uiso 1 1 calc R U . . .
C142 C 0.1835(5) 0.4956(5) 0.13860(16) 0.0180(11) Uani 1 1 d . . . . .
C242 C 0.1039(5) 0.5080(5) 0.16994(18) 0.0233(12) Uani 1 1 d . . . . .
H242 H 0.107480 0.576139 0.187051 0.028 Uiso 1 1 calc R U . . .
C342 C 0.0190(5) 0.4207(5) 0.1762(2) 0.0305(14) Uani 1 1 d . . . . .
H342 H -0.034824 0.429306 0.197578 0.037 Uiso 1 1 calc R U . . .
C442 C 0.0133(6) 0.3225(5) 0.1515(2) 0.0309(13) Uani 1 1 d . . . . .
H442 H -0.045333 0.263677 0.155497 0.037 Uiso 1 1 calc R U . . .
C542 C 0.0925(6) 0.3088(5) 0.12069(19) 0.0302(13) Uani 1 1 d . . . . .
H542 H 0.088910 0.240125 0.103909 0.036 Uiso 1 1 calc R U . . .
C642 C 0.1770(6) 0.3949(5) 0.11423(18) 0.0268(12) Uani 1 1 d . . . . .
H642 H 0.230921 0.384996 0.092941 0.032 Uiso 1 1 calc R U . . .
C152 C 0.4135(5) 0.5367(5) 0.14953(16) 0.0177(11) Uani 1 1 d . . . . .
C252 C 0.4325(5) 0.4791(5) 0.18922(16) 0.0229(12) Uani 1 1 d . . . . .
H252 H 0.364545 0.469058 0.205199 0.027 Uiso 1 1 calc R U . . .
C352 C 0.5498(5) 0.4365(5) 0.20539(18) 0.0265(13) Uani 1 1 d . . . . .
H352 H 0.562553 0.396811 0.232365 0.032 Uiso 1 1 calc R U . . .
C452 C 0.6498(6) 0.4521(6) 0.1818(2) 0.0323(14) Uani 1 1 d . . . . .
H452 H 0.731005 0.424415 0.193187 0.039 Uiso 1 1 calc R U . . .
C552 C 0.6310(5) 0.5072(6) 0.14233(19) 0.0294(14) Uani 1 1 d . . . . .
H552 H 0.698068 0.515395 0.125834 0.035 Uiso 1 1 calc R U . . .
C652 C 0.5134(5) 0.5506(5) 0.12692(18) 0.0237(12) Uani 1 1 d . . . . .
H652 H 0.501113 0.590998 0.100091 0.028 Uiso 1 1 calc R U . . .
C182 C 0.2509(6) 0.5114(5) -0.00167(16) 0.0214(12) Uani 1 1 d . . . . .
C282 C 0.3506(5) 0.4401(6) 0.01536(17) 0.0263(13) Uani 1 1 d . . . . .
H282 H 0.426109 0.473945 0.029409 0.032 Uiso 1 1 calc R U . . .
C382 C 0.3415(6) 0.3216(6) 0.01218(18) 0.0287(14) Uani 1 1 d . . . . .
H382 H 0.410717 0.274553 0.023679 0.034 Uiso 1 1 calc R U . . .
C482 C 0.2330(6) 0.2719(6) -0.0075(2) 0.0356(15) Uani 1 1 d . . . . .
H482 H 0.226281 0.190206 -0.008949 0.043 Uiso 1 1 calc R U . . .
C582 C 0.1317(7) 0.3402(6) -0.0256(2) 0.0441(18) Uani 1 1 d . . . . .
H582 H 0.056957 0.305603 -0.039887 0.053 Uiso 1 1 calc R U . . .
C682 C 0.1421(6) 0.4589(6) -0.0224(2) 0.0334(15) Uani 1 1 d . . . . .
H682 H 0.073402 0.505642 -0.034531 0.040 Uiso 1 1 calc R U . . .
C192 C 0.1967(5) 0.8241(5) -0.17485(16) 0.0205(11) Uani 1 1 d . . . . .
C292 C 0.0872(5) 0.7585(5) -0.18435(17) 0.0236(12) Uani 1 1 d . . . . .
H292 H 0.061285 0.709373 -0.162894 0.028 Uiso 1 1 calc R U . . .
C392 C 0.0169(6) 0.7652(5) -0.22496(18) 0.0242(11) Uani 1 1 d . . . . .
H392 H -0.059621 0.723472 -0.230749 0.029 Uiso 1 1 calc R U . . .
C492 C 0.0558(6) 0.8315(5) -0.25743(18) 0.0260(12) Uani 1 1 d . . . . .
H492 H 0.008290 0.832980 -0.285635 0.031 Uiso 1 1 calc R U . . .
C592 C 0.1652(6) 0.8961(5) -0.24823(17) 0.0251(12) Uani 1 1 d . . . . .
H592 H 0.193047 0.941990 -0.270238 0.030 Uiso 1 1 calc R U . . .
C692 C 0.2336(5) 0.8936(5) -0.20709(18) 0.0242(12) Uani 1 1 d . . . . .
H692 H 0.306716 0.939909 -0.200768 0.029 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O11 P11 O31 115.9(2) . . ?
O11 P11 O21 115.8(2) . . ?
O31 P11 O21 105.3(2) . . ?
O11 P11 C81 118.6(2) . . ?
O31 P11 C81 97.8(2) . . ?
O21 P11 C81 100.9(2) . . ?
C11 O21 P11 126.6(3) . . ?
C41 O31 P11 127.5(3) . . ?
C51 O41 C21 107.7(4) . . ?
C51 O51 C31 110.1(4) . . ?
C91 O61 C101 114.0(4) . . ?
C91 N11 C81 116.2(4) . . ?
C91 N11 H11 121.9 . . ?
C81 N11 H11 121.9 . . ?
O21 C11 C111 108.4(4) . . ?
O21 C11 C121 105.7(4) . . ?
C111 C11 C121 110.0(5) . . ?
O21 C11 C21 105.9(4) . . ?
C111 C11 C21 117.3(4) . . ?
C121 C11 C21 108.8(4) . . ?
O41 C21 C11 108.9(5) . . ?
O41 C21 C31 103.4(4) . . ?
C11 C21 C31 118.0(4) . . ?
O41 C21 H21 108.7 . . ?
C11 C21 H21 108.7 . . ?
C31 C21 H21 108.7 . . ?
O51 C31 C21 104.1(4) . . ?
O51 C31 C41 110.2(4) . . ?
C21 C31 C41 115.1(4) . . ?
O51 C31 H31 109.1 . . ?
C21 C31 H31 109.1 . . ?
C41 C31 H31 109.1 . . ?
O31 C41 C141 108.3(4) . . ?
O31 C41 C151 104.8(4) . . ?
C141 C41 C151 109.0(4) . . ?
O31 C41 C31 106.6(4) . . ?
C141 C41 C31 113.6(4) . . ?
C151 C41 C31 114.0(4) . . ?
O41 C51 O51 105.4(4) . . ?
O41 C51 C71 107.8(5) . . ?
O51 C51 C71 108.5(5) . . ?
O41 C51 C61 110.3(5) . . ?
O51 C51 C61 110.3(5) . . ?
C71 C51 C61 114.1(5) . . ?
C51 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C51 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C71 H71A 109.5 . . ?
C51 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C51 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N11 C81 C181 114.5(4) . . ?
N11 C81 P11 110.8(4) . . ?
C181 C81 P11 111.0(4) . . ?
N11 C81 H81 106.7 . . ?
C181 C81 H81 106.7 . . ?
P11 C81 H81 106.7 . . ?
O71 C91 O61 125.8(5) . . ?
O71 C91 N11 124.0(5) . . ?
O61 C91 N11 110.2(5) . . ?
O61 C101 C110 110.2(4) . . ?
O61 C101 H10A 109.6 . . ?
C110 C101 H10A 109.6 . . ?
O61 C101 H10B 109.6 . . ?
C110 C101 H10B 109.6 . . ?
H10A C101 H10B 108.1 . . ?
C611 C111 C211 116.9(5) . . ?
C611 C111 C11 123.7(5) . . ?
C211 C111 C11 119.2(5) . . ?
C311 C211 C111 122.4(6) . . ?
C311 C211 H211 118.8 . . ?
C111 C211 H211 118.8 . . ?
C411 C311 C211 119.4(6) . . ?
C411 C311 H311 120.3 . . ?
C211 C311 H311 120.3 . . ?
C311 C411 C511 121.1(6) . . ?
C311 C411 H411 119.5 . . ?
C511 C411 H411 119.5 . . ?
C411 C511 C611 120.0(5) . . ?
C411 C511 H511 120.0 . . ?
C611 C511 H511 120.0 . . ?
C111 C611 C511 120.3(5) . . ?
C111 C611 H611 119.8 . . ?
C511 C611 H611 119.8 . . ?
C621 C121 C221 118.5(5) . . ?
C621 C121 C11 120.5(5) . . ?
C221 C121 C11 120.8(5) . . ?
C321 C221 C121 120.4(6) . . ?
C321 C221 H221 119.8 . . ?
C121 C221 H221 119.8 . . ?
C221 C321 C421 120.4(6) . . ?
C221 C321 H321 119.8 . . ?
C421 C321 H321 119.8 . . ?
C521 C421 C321 119.8(6) . . ?
C521 C421 H421 120.1 . . ?
C321 C421 H421 120.1 . . ?
C421 C521 C621 120.3(6) . . ?
C421 C521 H521 119.9 . . ?
C621 C521 H521 119.9 . . ?
C521 C621 C121 120.6(6) . . ?
C521 C621 H621 119.7 . . ?
C121 C621 H621 119.7 . . ?
C641 C141 C241 120.3(5) . . ?
C641 C141 C41 118.8(5) . . ?
C241 C141 C41 120.8(5) . . ?
C341 C241 C141 119.8(5) . . ?
C341 C241 H241 120.1 . . ?
C141 C241 H241 120.1 . . ?
C441 C341 C241 119.9(5) . . ?
C441 C341 H341 120.0 . . ?
C241 C341 H341 120.0 . . ?
C341 C441 C541 120.6(6) . . ?
C341 C441 H441 119.7 . . ?
C541 C441 H441 119.7 . . ?
C641 C541 C441 119.4(6) . . ?
C641 C541 H541 120.3 . . ?
C441 C541 H541 120.3 . . ?
C541 C641 C141 119.9(5) . . ?
C541 C641 H641 120.0 . . ?
C141 C641 H641 120.0 . . ?
C251 C151 C651 119.6(5) . . ?
C251 C151 C41 118.9(5) . . ?
C651 C151 C41 121.4(5) . . ?
C151 C251 C351 120.7(5) . . ?
C151 C251 H251 119.6 . . ?
C351 C251 H251 119.6 . . ?
C451 C351 C251 119.4(6) . . ?
C451 C351 H351 120.3 . . ?
C251 C351 H351 120.3 . . ?
C551 C451 C351 119.3(6) . . ?
C551 C451 H451 120.4 . . ?
C351 C451 H451 120.4 . . ?
C451 C551 C651 120.9(6) . . ?
C451 C551 H551 119.6 . . ?
C651 C551 H551 119.6 . . ?
C551 C651 C151 120.1(5) . . ?
C551 C651 H651 119.9 . . ?
C151 C651 H651 119.9 . . ?
C281 C181 C681 119.0(6) . . ?
C281 C181 C81 119.5(5) . . ?
C681 C181 C81 121.4(5) . . ?
C181 C281 C381 121.0(6) . . ?
C181 C281 H281 119.5 . . ?
C381 C281 H281 119.5 . . ?
C481 C381 C281 119.4(6) . . ?
C481 C381 H381 120.3 . . ?
C281 C381 H381 120.3 . . ?
C581 C481 C381 120.5(7) . . ?
C581 C481 H481 119.8 . . ?
C381 C481 H481 119.8 . . ?
C481 C581 C681 120.1(7) . . ?
C481 C581 H581 119.9 . . ?
C681 C581 H581 119.9 . . ?
C181 C681 C581 120.0(6) . . ?
C181 C681 H681 120.0 . . ?
C581 C681 H681 120.0 . . ?
C610 C110 C210 118.4(5) . . ?
C610 C110 C101 118.9(6) . . ?
C210 C110 C101 122.7(5) . . ?
C310 C210 C110 120.7(6) . . ?
C310 C210 H210 119.6 . . ?
C110 C210 H210 119.6 . . ?
C210 C310 C410 120.4(7) . . ?
C210 C310 H310 119.8 . . ?
C410 C310 H310 119.8 . . ?
C510 C410 C310 118.8(6) . . ?
C510 C410 H410 120.6 . . ?
C310 C410 H410 120.6 . . ?
C410 C510 C610 120.8(6) . . ?
C410 C510 H510 119.6 . . ?
C610 C510 H510 119.6 . . ?
C110 C610 C510 120.9(7) . . ?
C110 C610 H610 119.5 . . ?
C510 C610 H610 119.5 . . ?
O12 P12 O32 115.2(2) . . ?
O12 P12 O22 116.0(2) . . ?
O32 P12 O22 105.7(2) . . ?
O12 P12 C82 118.4(2) . . ?
O32 P12 C82 98.6(2) . . ?
O22 P12 C82 100.5(2) . . ?
C12 O22 P12 126.4(3) . . ?
C42 O32 P12 130.0(3) . . ?
C52 O42 C22 108.5(4) . . ?
C32 O52 C52 110.4(4) . . ?
C92 O62 C102 114.0(4) . . ?
C92 N12 C82 116.4(4) . . ?
C92 N12 H12 121.8 . . ?
C82 N12 H12 121.8 . . ?
O22 C12 C112 109.0(4) . . ?
O22 C12 C122 105.6(4) . . ?
C112 C12 C122 109.8(5) . . ?
O22 C12 C22 105.1(4) . . ?
C112 C12 C22 118.7(4) . . ?
C122 C12 C22 107.8(4) . . ?
O42 C22 C12 110.5(4) . . ?
O42 C22 C32 102.9(4) . . ?
C12 C22 C32 116.7(4) . . ?
O42 C22 H22 108.8 . . ?
C12 C22 H22 108.8 . . ?
C32 C22 H22 108.8 . . ?
O52 C32 C42 110.8(4) . . ?
O52 C32 C22 104.2(4) . . ?
C42 C32 C22 114.8(4) . . ?
O52 C32 H32 108.9 . . ?
C42 C32 H32 108.9 . . ?
C22 C32 H32 108.9 . . ?
O32 C42 C142 107.9(4) . . ?
O32 C42 C32 106.8(4) . . ?
C142 C42 C32 113.8(4) . . ?
O32 C42 C152 104.3(4) . . ?
C142 C42 C152 109.1(4) . . ?
C32 C42 C152 114.3(4) . . ?
O42 C52 O52 104.4(4) . . ?
O42 C52 C72 108.0(5) . . ?
O52 C52 C72 109.0(4) . . ?
O42 C52 C62 110.9(5) . . ?
O52 C52 C62 111.4(5) . . ?
C72 C52 C62 112.8(5) . . ?
C52 C62 H62A 109.5 . . ?
C52 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C52 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C72 H72A 109.5 . . ?
C52 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C82 C182 114.3(5) . . ?
N12 C82 P12 111.2(4) . . ?
C182 C82 P12 112.0(4) . . ?
N12 C82 H82 106.3 . . ?
C182 C82 H82 106.3 . . ?
P12 C82 H82 106.3 . . ?
O72 C92 N12 124.9(5) . . ?
O72 C92 O62 126.2(5) . . ?
N12 C92 O62 108.8(4) . . ?
O62 C102 C192 110.4(5) . . ?
O62 C102 H102 109.6 . . ?
C192 C102 H102 109.6 . . ?
O62 C102 H103 109.6 . . ?
C192 C102 H103 109.6 . . ?
H102 C102 H103 108.1 . . ?
C612 C112 C212 118.3(5) . . ?
C612 C112 C12 123.9(5) . . ?
C212 C112 C12 117.8(5) . . ?
C312 C212 C112 121.5(5) . . ?
C312 C212 H212 119.2 . . ?
C112 C212 H212 119.2 . . ?
C212 C312 C412 120.1(5) . . ?
C212 C312 H312 119.9 . . ?
C412 C312 H312 119.9 . . ?
C512 C412 C312 118.6(5) . . ?
C512 C412 H412 120.7 . . ?
C312 C412 H412 120.7 . . ?
C412 C512 C612 121.4(5) . . ?
C412 C512 H512 119.3 . . ?
C612 C512 H512 119.3 . . ?
C112 C612 C512 119.9(5) . . ?
C112 C612 H612 120.0 . . ?
C512 C612 H612 120.0 . . ?
C222 C122 C622 120.1(5) . . ?
C222 C122 C12 120.6(5) . . ?
C622 C122 C12 119.3(5) . . ?
C122 C222 C322 118.8(5) . . ?
C122 C222 H222 120.6 . . ?
C322 C222 H222 120.6 . . ?
C422 C322 C222 120.9(6) . . ?
C422 C322 H322 119.5 . . ?
C222 C322 H322 119.5 . . ?
C322 C422 C522 120.6(5) . . ?
C322 C422 H422 119.7 . . ?
C522 C422 H422 119.7 . . ?
C422 C522 C622 119.2(6) . . ?
C422 C522 H522 120.4 . . ?
C622 C522 H522 120.4 . . ?
C122 C622 C522 120.3(5) . . ?
C122 C622 H622 119.8 . . ?
C522 C622 H622 119.8 . . ?
C642 C142 C242 118.8(5) . . ?
C642 C142 C42 119.5(5) . . ?
C242 C142 C42 121.6(5) . . ?
C342 C242 C142 120.2(5) . . ?
C342 C242 H242 119.9 . . ?
C142 C242 H242 119.9 . . ?
C442 C342 C242 120.0(6) . . ?
C442 C342 H342 120.0 . . ?
C242 C342 H342 120.0 . . ?
C342 C442 C542 120.2(6) . . ?
C342 C442 H442 119.9 . . ?
C542 C442 H442 119.9 . . ?
C442 C542 C642 120.2(6) . . ?
C442 C542 H542 119.9 . . ?
C642 C542 H542 119.9 . . ?
C542 C642 C142 120.5(5) . . ?
C542 C642 H642 119.7 . . ?
C142 C642 H642 119.7 . . ?
C652 C152 C252 119.0(5) . . ?
C652 C152 C42 121.8(5) . . ?
C252 C152 C42 119.1(5) . . ?
C352 C252 C152 120.2(5) . . ?
C352 C252 H252 119.9 . . ?
C152 C252 H252 119.9 . . ?
C252 C352 C452 119.7(5) . . ?
C252 C352 H352 120.2 . . ?
C452 C352 H352 120.2 . . ?
C552 C452 C352 120.3(5) . . ?
C552 C452 H452 119.8 . . ?
C352 C452 H452 119.8 . . ?
C452 C552 C652 119.2(6) . . ?
C452 C552 H552 120.4 . . ?
C652 C552 H552 120.4 . . ?
C152 C652 C552 121.6(5) . . ?
C152 C652 H652 119.2 . . ?
C552 C652 H652 119.2 . . ?
C682 C182 C282 117.8(6) . . ?
C682 C182 C82 122.4(5) . . ?
C282 C182 C82 119.8(6) . . ?
C382 C282 C182 121.3(6) . . ?
C382 C282 H282 119.4 . . ?
C182 C282 H282 119.4 . . ?
C482 C382 C282 119.9(6) . . ?
C482 C382 H382 120.0 . . ?
C282 C382 H382 120.0 . . ?
C382 C482 C582 120.6(6) . . ?
C382 C482 H482 119.7 . . ?
C582 C482 H482 119.7 . . ?
C682 C582 C482 118.9(6) . . ?
C682 C582 H582 120.5 . . ?
C482 C582 H582 120.5 . . ?
C582 C682 C182 121.5(6) . . ?
C582 C682 H682 119.3 . . ?
C182 C682 H682 119.3 . . ?
C692 C192 C292 118.9(5) . . ?
C692 C192 C102 118.5(5) . . ?
C292 C192 C102 122.5(5) . . ?
C392 C292 C192 119.8(5) . . ?
C392 C292 H292 120.1 . . ?
C192 C292 H292 120.1 . . ?
C292 C392 C492 121.3(6) . . ?
C292 C392 H392 119.4 . . ?
C492 C392 H392 119.4 . . ?
C392 C492 C592 119.1(5) . . ?
C392 C492 H492 120.5 . . ?
C592 C492 H492 120.5 . . ?
C692 C592 C492 120.1(5) . . ?
C692 C592 H592 120.0 . . ?
C492 C592 H592 120.0 . . ?
C592 C692 C192 120.8(5) . . ?
C592 C692 H692 119.6 . . ?
C192 C692 H692 119.6 . . ?
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
P11 O11 1.457(4) . ?
P11 O31 1.585(4) . ?
P11 O21 1.597(4) . ?
P11 C81 1.823(5) . ?
O21 C11 1.459(6) . ?
O31 C41 1.462(6) . ?
O41 C51 1.427(6) . ?
O41 C21 1.437(6) . ?
O51 C51 1.437(7) . ?
O51 C31 1.438(6) . ?
O61 C91 1.357(6) . ?
O61 C101 1.445(6) . ?
O71 C91 1.195(7) . ?
N11 C91 1.362(7) . ?
N11 C81 1.448(7) . ?
N11 H11 0.8800 . ?
C11 C111 1.529(7) . ?
C11 C121 1.530(7) . ?
C11 C21 1.536(7) . ?
C21 C31 1.539(7) . ?
C21 H21 1.0000 . ?
C31 C41 1.545(8) . ?
C31 H31 1.0000 . ?
C41 C141 1.539(7) . ?
C41 C151 1.541(7) . ?
C51 C71 1.513(8) . ?
C51 C61 1.515(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 C181 1.528(8) . ?
C81 H81 1.0000 . ?
C101 C110 1.496(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C611 1.394(7) . ?
C111 C211 1.402(8) . ?
C211 C311 1.375(9) . ?
C211 H211 0.9500 . ?
C311 C411 1.361(9) . ?
C311 H311 0.9500 . ?
C411 C511 1.363(9) . ?
C411 H411 0.9500 . ?
C511 C611 1.409(8) . ?
C511 H511 0.9500 . ?
C611 H611 0.9500 . ?
C121 C621 1.404(8) . ?
C121 C221 1.406(7) . ?
C221 C321 1.382(9) . ?
C221 H221 0.9500 . ?
C321 C421 1.395(10) . ?
C321 H321 0.9500 . ?
C421 C521 1.382(9) . ?
C421 H421 0.9500 . ?
C521 C621 1.387(8) . ?
C521 H521 0.9500 . ?
C621 H621 0.9500 . ?
C141 C641 1.390(8) . ?
C141 C241 1.395(7) . ?
C241 C341 1.388(7) . ?
C241 H241 0.9500 . ?
C341 C441 1.378(8) . ?
C341 H341 0.9500 . ?
C441 C541 1.404(8) . ?
C441 H441 0.9500 . ?
C541 C641 1.387(8) . ?
C541 H541 0.9500 . ?
C641 H641 0.9500 . ?
C151 C251 1.377(7) . ?
C151 C651 1.388(7) . ?
C251 C351 1.400(8) . ?
C251 H251 0.9500 . ?
C351 C451 1.398(8) . ?
C351 H351 0.9500 . ?
C451 C551 1.383(9) . ?
C451 H451 0.9500 . ?
C551 C651 1.384(8) . ?
C551 H551 0.9500 . ?
C651 H651 0.9500 . ?
C181 C281 1.375(8) . ?
C181 C681 1.388(8) . ?
C281 C381 1.387(9) . ?
C281 H281 0.9500 . ?
C381 C481 1.382(10) . ?
C381 H381 0.9500 . ?
C481 C581 1.360(10) . ?
C481 H481 0.9500 . ?
C581 C681 1.395(9) . ?
C581 H581 0.9500 . ?
C681 H681 0.9500 . ?
C110 C610 1.378(8) . ?
C110 C210 1.389(9) . ?
C210 C310 1.377(8) . ?
C210 H210 0.9500 . ?
C310 C410 1.396(9) . ?
C310 H310 0.9500 . ?
C410 C510 1.366(10) . ?
C410 H410 0.9500 . ?
C510 C610 1.385(8) . ?
C510 H510 0.9500 . ?
C610 H610 0.9500 . ?
P12 O12 1.451(4) . ?
P12 O32 1.576(4) . ?
P12 O22 1.597(4) . ?
P12 C82 1.810(5) . ?
O22 C12 1.458(6) . ?
O32 C42 1.458(6) . ?
O42 C52 1.431(6) . ?
O42 C22 1.432(6) . ?
O52 C32 1.432(5) . ?
O52 C52 1.449(6) . ?
O62 C92 1.362(6) . ?
O62 C102 1.438(6) . ?
O72 C92 1.190(6) . ?
N12 C92 1.357(7) . ?
N12 C82 1.471(6) . ?
N12 H12 0.8800 . ?
C12 C112 1.526(7) . ?
C12 C122 1.547(7) . ?
C12 C22 1.550(7) . ?
C22 C32 1.555(7) . ?
C22 H22 1.0000 . ?
C32 C42 1.537(7) . ?
C32 H32 1.0000 . ?
C42 C142 1.524(7) . ?
C42 C152 1.540(7) . ?
C52 C72 1.510(8) . ?
C52 C62 1.521(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 C182 1.516(8) . ?
C82 H82 1.0000 . ?
C102 C192 1.492(7) . ?
C102 H102 0.9900 . ?
C102 H103 0.9900 . ?
C112 C612 1.388(7) . ?
C112 C212 1.397(7) . ?
C212 C312 1.372(8) . ?
C212 H212 0.9500 . ?
C312 C412 1.396(8) . ?
C312 H312 0.9500 . ?
C412 C512 1.378(8) . ?
C412 H412 0.9500 . ?
C512 C612 1.393(7) . ?
C512 H512 0.9500 . ?
C612 H612 0.9500 . ?
C122 C222 1.388(7) . ?
C122 C622 1.394(8) . ?
C222 C322 1.410(7) . ?
C222 H222 0.9500 . ?
C322 C422 1.370(8) . ?
C322 H322 0.9500 . ?
C422 C522 1.383(8) . ?
C422 H422 0.9500 . ?
C522 C622 1.405(8) . ?
C522 H522 0.9500 . ?
C622 H622 0.9500 . ?
C142 C642 1.388(8) . ?
C142 C242 1.398(7) . ?
C242 C342 1.396(8) . ?
C242 H242 0.9500 . ?
C342 C442 1.370(9) . ?
C342 H342 0.9500 . ?
C442 C542 1.382(8) . ?
C442 H442 0.9500 . ?
C542 C642 1.385(8) . ?
C542 H542 0.9500 . ?
C642 H642 0.9500 . ?
C152 C652 1.378(7) . ?
C152 C252 1.394(7) . ?
C252 C352 1.381(7) . ?
C252 H252 0.9500 . ?
C352 C452 1.401(8) . ?
C352 H352 0.9500 . ?
C452 C552 1.375(8) . ?
C452 H452 0.9500 . ?
C552 C652 1.382(8) . ?
C552 H552 0.9500 . ?
C652 H652 0.9500 . ?
C182 C682 1.392(9) . ?
C182 C282 1.397(8) . ?
C282 C382 1.380(9) . ?
C282 H282 0.9500 . ?
C382 C482 1.365(9) . ?
C382 H382 0.9500 . ?
C482 C582 1.398(9) . ?
C482 H482 0.9500 . ?
C582 C682 1.382(9) . ?
C582 H582 0.9500 . ?
C682 H682 0.9500 . ?
C192 C692 1.390(8) . ?
C192 C292 1.398(8) . ?
C292 C392 1.378(8) . ?
C292 H292 0.9500 . ?
C392 C492 1.383(8) . ?
C392 H392 0.9500 . ?
C492 C592 1.390(8) . ?
C492 H492 0.9500 . ?
C592 C692 1.382(8) . ?
C592 H592 0.9500 . ?
C692 H692 0.9500 . ?
