#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/56/7105661.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_7105661
loop_
_publ_author_name
'Vikse, Krista L.'
'Henderson, Matthew A.'
'Oliver, Allen G.'
'McIndoe, J. Scott'
_publ_section_title
;
 Direct observation of key intermediates by negative-ion electrospray
 ionisation mass spectrometry in palladium-catalysed cross-coupling.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7412
_journal_page_last               7414
_journal_paper_doi               10.1039/c0cc02773a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C36 H30 N P2, C18 H14 O3 P S'
_chemical_formula_sum            'C54 H44 N O3 P3 S'
_chemical_formula_weight         879.87
_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-97
_cell_angle_alpha                104.5580(10)
_cell_angle_beta                 96.5030(10)
_cell_angle_gamma                99.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2219(12)
_cell_length_b                   15.1177(17)
_cell_length_c                   15.1616(17)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     2206.7(4)
_computing_cell_refinement       'Bruker SAINT v7.53A'
_computing_data_collection       'Bruker APEX-II v2008-6'
_computing_data_reduction        'Bruker SAINT v7.53A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25164
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9407
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.8642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                9273
_reflns_number_total             10846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02773A.TXT
_cod_data_source_block           jsm009
_cod_depositor_comments          'Adding full bibliography for 7105661.cif.'
_cod_database_code               7105661
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
S1 S 0.48660(4) 0.15874(2) 0.25203(2) 0.02127(8) Uani 1 1 d . . .
P1 P 0.36721(4) 0.51063(3) 0.33772(3) 0.02205(9) Uani 1 1 d . . .
P2 P 0.76521(3) 0.72585(2) 0.20995(2) 0.01634(8) Uani 1 1 d . . .
P3 P 1.02367(3) 0.85279(2) 0.21452(2) 0.01642(8) Uani 1 1 d . . .
O1 O 0.59691(11) 0.21226(7) 0.22293(8) 0.0268(2) Uani 1 1 d . . .
O2 O 0.52234(12) 0.14233(9) 0.34100(8) 0.0343(3) Uani 1 1 d . . .
O3 O 0.41699(12) 0.07503(8) 0.18105(9) 0.0345(3) Uani 1 1 d . . .
N1 N 0.91940(11) 0.76029(8) 0.20698(8) 0.0200(2) Uani 1 1 d . . .
C11 C 0.30792(14) 0.38418(10) 0.31120(10) 0.0213(3) Uani 1 1 d . . .
C12 C 0.40296(14) 0.32793(10) 0.29331(9) 0.0196(3) Uani 1 1 d . . .
H12A H 0.4945 0.3561 0.2974 0.024 Uiso 1 1 calc R . .
C13 C 0.36453(14) 0.23104(10) 0.26957(9) 0.0198(3) Uani 1 1 d . . .
C14 C 0.23054(15) 0.18990(10) 0.26303(11) 0.0251(3) Uani 1 1 d . . .
H14A H 0.2040 0.1239 0.2467 0.030 Uiso 1 1 calc R . .
C15 C 0.13546(16) 0.24499(11) 0.28028(12) 0.0297(3) Uani 1 1 d . . .
H15A H 0.0438 0.2167 0.2754 0.036 Uiso 1 1 calc R . .
C16 C 0.17412(15) 0.34143(11) 0.30460(11) 0.0269(3) Uani 1 1 d . . .
H16A H 0.1086 0.3788 0.3169 0.032 Uiso 1 1 calc R . .
C21 C 0.25405(15) 0.55777(10) 0.41499(10) 0.0229(3) Uani 1 1 d . . .
C22 C 0.12290(15) 0.56455(10) 0.38492(11) 0.0262(3) Uani 1 1 d . . .
H22A H 0.0869 0.5427 0.3210 0.031 Uiso 1 1 calc R . .
C23 C 0.04434(17) 0.60285(11) 0.44742(12) 0.0325(4) Uani 1 1 d . . .
H23A H -0.0455 0.6060 0.4264 0.039 Uiso 1 1 calc R . .
C24 C 0.09721(19) 0.63629(12) 0.54021(13) 0.0370(4) Uani 1 1 d . . .
H24A H 0.0438 0.6632 0.5828 0.044 Uiso 1 1 calc R . .
C25 C 0.2268(2) 0.63091(13) 0.57151(12) 0.0392(4) Uani 1 1 d . . .
H25A H 0.2625 0.6539 0.6355 0.047 Uiso 1 1 calc R . .
C26 C 0.30525(18) 0.59161(12) 0.50907(11) 0.0326(3) Uani 1 1 d . . .
H26A H 0.3945 0.5878 0.5307 0.039 Uiso 1 1 calc R . .
C31 C 0.29691(14) 0.53303(10) 0.23049(10) 0.0227(3) Uani 1 1 d . . .
C32 C 0.23697(17) 0.46385(11) 0.14963(11) 0.0295(3) Uani 1 1 d . . .
H32A H 0.2262 0.4000 0.1490 0.035 Uiso 1 1 calc R . .
C33 C 0.1929(2) 0.48727(12) 0.07014(12) 0.0369(4) Uani 1 1 d . . .
H33A H 0.1531 0.4394 0.0154 0.044 Uiso 1 1 calc R . .
C34 C 0.20663(19) 0.57966(13) 0.07014(12) 0.0371(4) Uani 1 1 d . . .
H34A H 0.1757 0.5955 0.0157 0.044 Uiso 1 1 calc R . .
C35 C 0.26602(18) 0.64945(12) 0.15030(12) 0.0332(4) Uani 1 1 d . . .
H35A H 0.2753 0.7131 0.1507 0.040 Uiso 1 1 calc R . .
C36 C 0.31153(16) 0.62642(10) 0.22930(11) 0.0278(3) Uani 1 1 d . . .
H36A H 0.3532 0.6745 0.2834 0.033 Uiso 1 1 calc R . .
C41 C 0.65745(13) 0.76525(9) 0.13238(9) 0.0188(3) Uani 1 1 d . . .
C42 C 0.55941(15) 0.81513(11) 0.15992(10) 0.0249(3) Uani 1 1 d . . .
H42A H 0.5374 0.8221 0.2202 0.030 Uiso 1 1 calc R . .
C43 C 0.49343(16) 0.85497(12) 0.09892(11) 0.0313(3) Uani 1 1 d . . .
H43A H 0.4275 0.8899 0.1181 0.038 Uiso 1 1 calc R . .
C44 C 0.52356(17) 0.84375(12) 0.01074(11) 0.0316(3) Uani 1 1 d . . .
H44A H 0.4788 0.8713 -0.0304 0.038 Uiso 1 1 calc R . .
C45 C 0.61917(17) 0.79216(11) -0.01782(11) 0.0294(3) Uani 1 1 d . . .
H45A H 0.6386 0.7836 -0.0789 0.035 Uiso 1 1 calc R . .
C46 C 0.68601(15) 0.75331(10) 0.04242(10) 0.0244(3) Uani 1 1 d . . .
H46A H 0.7517 0.7183 0.0228 0.029 Uiso 1 1 calc R . .
C51 C 0.72547(13) 0.76187(10) 0.32464(9) 0.0197(3) Uani 1 1 d . . .
C52 C 0.73897(14) 0.85735(10) 0.36680(10) 0.0221(3) Uani 1 1 d . . .
H52A H 0.7598 0.9011 0.3326 0.026 Uiso 1 1 calc R . .
C53 C 0.72210(15) 0.88831(11) 0.45798(10) 0.0271(3) Uani 1 1 d . . .
H53A H 0.7322 0.9532 0.4864 0.032 Uiso 1 1 calc R . .
C54 C 0.69053(17) 0.82458(13) 0.50766(11) 0.0331(4) Uani 1 1 d . . .
H54A H 0.6790 0.8458 0.5703 0.040 Uiso 1 1 calc R . .
C55 C 0.67574(18) 0.73029(13) 0.46651(12) 0.0360(4) Uani 1 1 d . . .
H55A H 0.6537 0.6870 0.5010 0.043 Uiso 1 1 calc R . .
C56 C 0.69280(16) 0.69811(11) 0.37493(11) 0.0281(3) Uani 1 1 d . . .
H56A H 0.6822 0.6331 0.3469 0.034 Uiso 1 1 calc R . .
C61 C 0.73288(14) 0.60079(9) 0.17734(10) 0.0204(3) Uani 1 1 d . . .
C62 C 0.60505(15) 0.54848(11) 0.13726(11) 0.0284(3) Uani 1 1 d . . .
H62A H 0.5356 0.5781 0.1192 0.034 Uiso 1 1 calc R . .
C63 C 0.58002(17) 0.45238(11) 0.12389(13) 0.0361(4) Uani 1 1 d . . .
H63A H 0.4935 0.4162 0.0953 0.043 Uiso 1 1 calc R . .
C64 C 0.67931(19) 0.40896(11) 0.15168(12) 0.0349(4) Uani 1 1 d . . .
H64A H 0.6603 0.3436 0.1443 0.042 Uiso 1 1 calc R . .
C65 C 0.80674(19) 0.46098(11) 0.19041(12) 0.0355(4) Uani 1 1 d . . .
H65A H 0.8755 0.4310 0.2089 0.043 Uiso 1 1 calc R . .
C66 C 0.83459(17) 0.55657(10) 0.20240(11) 0.0289(3) Uani 1 1 d . . .
H66A H 0.9227 0.5918 0.2276 0.035 Uiso 1 1 calc R . .
C71 C 1.07308(13) 0.84874(10) 0.10366(9) 0.0193(3) Uani 1 1 d . . .
C72 C 1.04848(15) 0.76270(10) 0.03775(10) 0.0252(3) Uani 1 1 d . . .
H72A H 1.0023 0.7087 0.0508 0.030 Uiso 1 1 calc R . .
C73 C 1.09109(18) 0.75536(12) -0.04706(11) 0.0341(4) Uani 1 1 d . . .
H73A H 1.0724 0.6967 -0.0923 0.041 Uiso 1 1 calc R . .
C74 C 1.16068(18) 0.83329(13) -0.06577(11) 0.0354(4) Uani 1 1 d . . .
H74A H 1.1916 0.8279 -0.1233 0.042 Uiso 1 1 calc R . .
C75 C 1.18528(18) 0.91901(13) -0.00074(12) 0.0341(4) Uani 1 1 d . . .
H75A H 1.2330 0.9725 -0.0138 0.041 Uiso 1 1 calc R . .
C76 C 1.14052(16) 0.92739(11) 0.08381(10) 0.0269(3) Uani 1 1 d . . .
H76A H 1.1560 0.9867 0.1278 0.032 Uiso 1 1 calc R . .
C81 C 1.16817(13) 0.85970(9) 0.29689(9) 0.0181(3) Uani 1 1 d . . .
C82 C 1.29057(14) 0.91971(10) 0.30159(10) 0.0210(3) Uani 1 1 d . . .
H82A H 1.3008 0.9544 0.2577 0.025 Uiso 1 1 calc R . .
C83 C 1.39694(15) 0.92809(11) 0.37108(11) 0.0255(3) Uani 1 1 d . . .
H83A H 1.4804 0.9682 0.3743 0.031 Uiso 1 1 calc R . .
C84 C 1.38139(15) 0.87801(11) 0.43561(10) 0.0268(3) Uani 1 1 d . . .
H84A H 1.4540 0.8848 0.4834 0.032 Uiso 1 1 calc R . .
C85 C 1.26096(16) 0.81829(11) 0.43094(10) 0.0258(3) Uani 1 1 d . . .
H85A H 1.2513 0.7838 0.4751 0.031 Uiso 1 1 calc R . .
C86 C 1.15411(14) 0.80877(10) 0.36151(10) 0.0221(3) Uani 1 1 d . . .
H86A H 1.0715 0.7676 0.3581 0.027 Uiso 1 1 calc R . .
C91 C 0.96328(13) 0.95887(9) 0.25440(10) 0.0189(3) Uani 1 1 d . . .
C92 C 0.85737(14) 0.97666(10) 0.19868(10) 0.0217(3) Uani 1 1 d . . .
H92A H 0.8322 0.9414 0.1358 0.026 Uiso 1 1 calc R . .
C93 C 0.78913(15) 1.04594(10) 0.23554(11) 0.0251(3) Uani 1 1 d . . .
H93A H 0.7155 1.0567 0.1983 0.030 Uiso 1 1 calc R . .
C94 C 0.82826(16) 1.09951(10) 0.32678(11) 0.0278(3) Uani 1 1 d . . .
H94A H 0.7806 1.1462 0.3520 0.033 Uiso 1 1 calc R . .
C95 C 0.93696(16) 1.08476(10) 0.38099(11) 0.0281(3) Uani 1 1 d . . .
H95A H 0.9657 1.1230 0.4426 0.034 Uiso 1 1 calc R . .
C96 C 1.00385(15) 1.01418(10) 0.34546(10) 0.0237(3) Uani 1 1 d . . .
H96A H 1.0772 1.0035 0.3831 0.028 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
O2 S1 O3 113.37(8) . . ?
O2 S1 O1 113.57(7) . . ?
O3 S1 O1 113.44(7) . . ?
O2 S1 C13 104.74(6) . . ?
O3 S1 C13 104.82(7) . . ?
O1 S1 C13 105.76(6) . . ?
C11 P1 C31 101.03(7) . . ?
C11 P1 C21 103.12(7) . . ?
C31 P1 C21 100.40(7) . . ?
N1 P2 C61 106.99(6) . . ?
N1 P2 C41 112.04(6) . . ?
C61 P2 C41 109.66(6) . . ?
N1 P2 C51 112.14(6) . . ?
C61 P2 C51 106.48(7) . . ?
C41 P2 C51 109.33(6) . . ?
N1 P3 C81 108.29(6) . . ?
N1 P3 C71 109.36(6) . . ?
C81 P3 C71 109.56(6) . . ?
N1 P3 C91 114.69(6) . . ?
C81 P3 C91 106.25(6) . . ?
C71 P3 C91 108.58(6) . . ?
P3 N1 P2 140.37(8) . . ?
C16 C11 C12 118.72(13) . . ?
C16 C11 P1 123.89(11) . . ?
C12 C11 P1 117.34(11) . . ?
C13 C12 C11 120.61(13) . . ?
C14 C13 C12 119.70(13) . . ?
C14 C13 S1 119.36(11) . . ?
C12 C13 S1 120.89(11) . . ?
C15 C14 C13 120.16(14) . . ?
C14 C15 C16 120.03(14) . . ?
C15 C16 C11 120.77(14) . . ?
C26 C21 C22 118.53(14) . . ?
C26 C21 P1 117.35(12) . . ?
C22 C21 P1 124.08(12) . . ?
C23 C22 C21 120.74(15) . . ?
C24 C23 C22 119.77(16) . . ?
C25 C24 C23 120.54(15) . . ?
C24 C25 C26 119.77(16) . . ?
C25 C26 C21 120.64(16) . . ?
C32 C31 C36 118.35(14) . . ?
C32 C31 P1 124.61(11) . . ?
C36 C31 P1 116.95(12) . . ?
C33 C32 C31 120.67(15) . . ?
C34 C33 C32 120.42(16) . . ?
C33 C34 C35 119.57(16) . . ?
C36 C35 C34 120.21(15) . . ?
C35 C36 C31 120.77(15) . . ?
C42 C41 C46 119.38(13) . . ?
C42 C41 P2 123.46(11) . . ?
C46 C41 P2 116.75(11) . . ?
C41 C42 C43 119.90(14) . . ?
C44 C43 C42 120.22(14) . . ?
C43 C44 C45 120.09(15) . . ?
C46 C45 C44 120.07(14) . . ?
C45 C46 C41 120.30(14) . . ?
C56 C51 C52 119.38(13) . . ?
C56 C51 P2 121.73(11) . . ?
C52 C51 P2 118.67(11) . . ?
C53 C52 C51 120.38(14) . . ?
C52 C53 C54 119.90(15) . . ?
C55 C54 C53 120.19(15) . . ?
C54 C55 C56 120.58(15) . . ?
C55 C56 C51 119.58(15) . . ?
C62 C61 C66 119.94(13) . . ?
C62 C61 P2 121.17(11) . . ?
C66 C61 P2 118.50(11) . . ?
C63 C62 C61 119.34(15) . . ?
C64 C63 C62 120.76(16) . . ?
C63 C64 C65 119.74(15) . . ?
C64 C65 C66 120.37(16) . . ?
C65 C66 C61 119.79(15) . . ?
C76 C71 C72 119.45(13) . . ?
C76 C71 P3 122.25(11) . . ?
C72 C71 P3 118.22(11) . . ?
C73 C72 C71 120.28(14) . . ?
C74 C73 C72 120.11(15) . . ?
C75 C74 C73 119.95(15) . . ?
C74 C75 C76 120.34(15) . . ?
C71 C76 C75 119.85(14) . . ?
C86 C81 C82 119.89(13) . . ?
C86 C81 P3 118.49(11) . . ?
C82 C81 P3 121.46(11) . . ?
C83 C82 C81 119.49(13) . . ?
C84 C83 C82 120.16(14) . . ?
C85 C84 C83 120.54(14) . . ?
C84 C85 C86 119.90(14) . . ?
C85 C86 C81 120.01(14) . . ?
C96 C91 C92 119.57(13) . . ?
C96 C91 P3 120.56(11) . . ?
C92 C91 P3 118.89(10) . . ?
C93 C92 C91 119.89(14) . . ?
C92 C93 C94 120.21(14) . . ?
C95 C94 C93 120.00(14) . . ?
C94 C95 C96 120.21(14) . . ?
C95 C96 C91 120.02(14) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 H46A 119.9 . . ?
C41 C46 H46A 119.9 . . ?
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C55 C56 H56A 120.2 . . ?
C51 C56 H56A 120.2 . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C65 C66 H66A 120.1 . . ?
C61 C66 H66A 120.1 . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C74 C73 H73A 119.9 . . ?
C72 C73 H73A 119.9 . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 H75A 119.8 . . ?
C76 C75 H75A 119.8 . . ?
C71 C76 H76A 120.1 . . ?
C75 C76 H76A 120.1 . . ?
C83 C82 H82A 120.3 . . ?
C81 C82 H82A 120.3 . . ?
C84 C83 H83A 119.9 . . ?
C82 C83 H83A 119.9 . . ?
C85 C84 H84A 119.7 . . ?
C83 C84 H84A 119.7 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C81 C86 H86A 120.0 . . ?
C93 C92 H92A 120.1 . . ?
C91 C92 H92A 120.1 . . ?
C92 C93 H93A 119.9 . . ?
C94 C93 H93A 119.9 . . ?
C95 C94 H94A 120.0 . . ?
C93 C94 H94A 120.0 . . ?
C94 C95 H95A 119.9 . . ?
C96 C95 H95A 119.9 . . ?
C95 C96 H96A 120.0 . . ?
C91 C96 H96A 120.0 . . ?
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
S1 O2 1.4496(12) . ?
S1 O3 1.4524(12) . ?
S1 O1 1.4527(11) . ?
S1 C13 1.7897(14) . ?
P1 C11 1.8324(15) . ?
P1 C31 1.8349(16) . ?
P1 C21 1.8382(15) . ?
P2 N1 1.5853(12) . ?
P2 C61 1.7928(14) . ?
P2 C41 1.7965(14) . ?
P2 C51 1.8006(14) . ?
P3 N1 1.5820(12) . ?
P3 C81 1.7939(14) . ?
P3 C71 1.7985(14) . ?
P3 C91 1.8010(14) . ?
C11 C16 1.393(2) . ?
C11 C12 1.3993(19) . ?
C12 C13 1.3934(19) . ?
C13 C14 1.389(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.387(2) . ?
C21 C26 1.395(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.389(2) . ?
C23 C24 1.381(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.392(2) . ?
C31 C32 1.395(2) . ?
C31 C36 1.400(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.380(2) . ?
C34 C35 1.391(3) . ?
C35 C36 1.382(2) . ?
C41 C42 1.391(2) . ?
C41 C46 1.401(2) . ?
C42 C43 1.395(2) . ?
C43 C44 1.381(2) . ?
C44 C45 1.389(2) . ?
C45 C46 1.381(2) . ?
C51 C56 1.394(2) . ?
C51 C52 1.400(2) . ?
C52 C53 1.384(2) . ?
C53 C54 1.384(2) . ?
C54 C55 1.380(3) . ?
C55 C56 1.392(2) . ?
C61 C62 1.392(2) . ?
C61 C66 1.393(2) . ?
C62 C63 1.391(2) . ?
C63 C64 1.379(3) . ?
C64 C65 1.384(3) . ?
C65 C66 1.386(2) . ?
C71 C76 1.391(2) . ?
C71 C72 1.391(2) . ?
C72 C73 1.388(2) . ?
C73 C74 1.382(2) . ?
C74 C75 1.381(2) . ?
C75 C76 1.393(2) . ?
C81 C86 1.3956(19) . ?
C81 C82 1.4016(19) . ?
C82 C83 1.391(2) . ?
C83 C84 1.387(2) . ?
C84 C85 1.384(2) . ?
C85 C86 1.390(2) . ?
C91 C96 1.397(2) . ?
C91 C92 1.4006(19) . ?
C92 C93 1.390(2) . ?
C93 C94 1.391(2) . ?
C94 C95 1.388(2) . ?
C95 C96 1.390(2) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 H93A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
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
C81 P3 N1 P2 129.98(12) . . . . ?
C71 P3 N1 P2 -110.68(13) . . . . ?
C91 P3 N1 P2 11.54(15) . . . . ?
C61 P2 N1 P3 171.61(12) . . . . ?
C41 P2 N1 P3 51.39(14) . . . . ?
C51 P2 N1 P3 -71.99(14) . . . . ?
C31 P1 C11 C16 -70.85(14) . . . . ?
C21 P1 C11 C16 32.70(14) . . . . ?
C31 P1 C11 C12 106.69(12) . . . . ?
C21 P1 C11 C12 -149.77(11) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
P1 C11 C12 C13 -177.82(10) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C11 C12 C13 S1 -176.96(11) . . . . ?
O2 S1 C13 C14 -84.23(13) . . . . ?
O3 S1 C13 C14 35.36(13) . . . . ?
O1 S1 C13 C14 155.51(12) . . . . ?
O2 S1 C13 C12 93.15(12) . . . . ?
O3 S1 C13 C12 -147.25(12) . . . . ?
O1 S1 C13 C12 -27.11(13) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
S1 C13 C14 C15 177.25(12) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C11 0.6(2) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
P1 C11 C16 C15 177.15(12) . . . . ?
C11 P1 C21 C26 103.77(13) . . . . ?
C31 P1 C21 C26 -152.20(12) . . . . ?
C11 P1 C21 C22 -78.54(14) . . . . ?
C31 P1 C21 C22 25.49(14) . . . . ?
C26 C21 C22 C23 -1.0(2) . . . . ?
P1 C21 C22 C23 -178.63(12) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
P1 C21 C26 C25 178.09(14) . . . . ?
C11 P1 C31 C32 -9.68(14) . . . . ?
C21 P1 C31 C32 -115.39(13) . . . . ?
C11 P1 C31 C36 173.83(11) . . . . ?
C21 P1 C31 C36 68.11(12) . . . . ?
C36 C31 C32 C33 -0.1(2) . . . . ?
P1 C31 C32 C33 -176.50(13) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -1.0(2) . . . . ?
C32 C31 C36 C35 0.9(2) . . . . ?
P1 C31 C36 C35 177.58(12) . . . . ?
N1 P2 C41 C42 -125.32(12) . . . . ?
C61 P2 C41 C42 116.03(12) . . . . ?
C51 P2 C41 C42 -0.37(14) . . . . ?
N1 P2 C41 C46 47.32(13) . . . . ?
C61 P2 C41 C46 -71.34(12) . . . . ?
C51 P2 C41 C46 172.27(11) . . . . ?
C46 C41 C42 C43 -1.9(2) . . . . ?
P2 C41 C42 C43 170.60(12) . . . . ?
C41 C42 C43 C44 1.1(2) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C44 C45 C46 C41 0.3(2) . . . . ?
C42 C41 C46 C45 1.2(2) . . . . ?
P2 C41 C46 C45 -171.78(12) . . . . ?
N1 P2 C51 C56 -109.90(13) . . . . ?
C61 P2 C51 C56 6.81(14) . . . . ?
C41 P2 C51 C56 125.21(12) . . . . ?
N1 P2 C51 C52 64.66(13) . . . . ?
C61 P2 C51 C52 -178.63(11) . . . . ?
C41 P2 C51 C52 -60.23(12) . . . . ?
C56 C51 C52 C53 1.0(2) . . . . ?
P2 C51 C52 C53 -173.70(11) . . . . ?
C51 C52 C53 C54 -0.6(2) . . . . ?
C52 C53 C54 C55 -0.1(2) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C54 C55 C56 C51 0.2(3) . . . . ?
C52 C51 C56 C55 -0.8(2) . . . . ?
P2 C51 C56 C55 173.73(12) . . . . ?
N1 P2 C61 C62 -153.65(12) . . . . ?
C41 P2 C61 C62 -31.92(14) . . . . ?
C51 P2 C61 C62 86.26(13) . . . . ?
N1 P2 C61 C66 33.57(14) . . . . ?
C41 P2 C61 C66 155.30(12) . . . . ?
C51 P2 C61 C66 -86.52(13) . . . . ?
C66 C61 C62 C63 0.9(2) . . . . ?
P2 C61 C62 C63 -171.78(12) . . . . ?
C61 C62 C63 C64 1.4(3) . . . . ?
C62 C63 C64 C65 -2.3(3) . . . . ?
C63 C64 C65 C66 0.8(3) . . . . ?
C64 C65 C66 C61 1.5(3) . . . . ?
C62 C61 C66 C65 -2.4(2) . . . . ?
P2 C61 C66 C65 170.51(13) . . . . ?
N1 P3 C71 C76 165.92(12) . . . . ?
C81 P3 C71 C76 -75.53(13) . . . . ?
C91 P3 C71 C76 40.11(14) . . . . ?
N1 P3 C71 C72 -17.41(13) . . . . ?
C81 P3 C71 C72 101.14(12) . . . . ?
C91 P3 C71 C72 -143.22(11) . . . . ?
C76 C71 C72 C73 0.1(2) . . . . ?
P3 C71 C72 C73 -176.65(13) . . . . ?
C71 C72 C73 C74 1.3(3) . . . . ?
C72 C73 C74 C75 -1.4(3) . . . . ?
C73 C74 C75 C76 0.1(3) . . . . ?
C72 C71 C76 C75 -1.4(2) . . . . ?
P3 C71 C76 C75 175.21(12) . . . . ?
C74 C75 C76 C71 1.3(3) . . . . ?
N1 P3 C81 C86 -21.20(13) . . . . ?
C71 P3 C81 C86 -140.41(11) . . . . ?
C91 P3 C81 C86 102.48(12) . . . . ?
N1 P3 C81 C82 163.41(11) . . . . ?
C71 P3 C81 C82 44.20(13) . . . . ?
C91 P3 C81 C82 -72.91(12) . . . . ?
C86 C81 C82 C83 -0.2(2) . . . . ?
P3 C81 C82 C83 175.11(11) . . . . ?
C81 C82 C83 C84 -0.6(2) . . . . ?
C82 C83 C84 C85 0.9(2) . . . . ?
C83 C84 C85 C86 -0.5(2) . . . . ?
C84 C85 C86 C81 -0.3(2) . . . . ?
C82 C81 C86 C85 0.6(2) . . . . ?
P3 C81 C86 C85 -174.83(11) . . . . ?
N1 P3 C91 C96 102.50(12) . . . . ?
C81 P3 C91 C96 -17.08(13) . . . . ?
C71 P3 C91 C96 -134.85(12) . . . . ?
N1 P3 C91 C92 -66.15(13) . . . . ?
C81 P3 C91 C92 174.27(11) . . . . ?
C71 P3 C91 C92 56.50(13) . . . . ?
C96 C91 C92 C93 -3.2(2) . . . . ?
P3 C91 C92 C93 165.57(11) . . . . ?
C91 C92 C93 C94 1.9(2) . . . . ?
C92 C93 C94 C95 0.9(2) . . . . ?
C93 C94 C95 C96 -2.4(2) . . . . ?
C94 C95 C96 C91 1.1(2) . . . . ?
C92 C91 C96 C95 1.7(2) . . . . ?
P3 C91 C96 C95 -166.90(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653228
