#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010182.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_7010182
loop_
_publ_author_name
'Ólafsson, Sigurjón Norberg'
'Flensburg, Claus'
'Andersen, Peter'
_publ_section_title
;
 Lead(IV) complexes with phosphinoyldithioformates, R2P(O)CS2−
 (R = Ph or PhCH2). Syntheses and characterization.
 Crystal structures of [PPh4][S2CP(O)Ph2]·0.5H2O,
 [PbPh2{S2CP(O)Ph2}2] and [PbPh2Cl{S2CP(O)Ph2}]
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4360
_journal_paper_doi               10.1039/b006672i
_journal_year                    2000
_chemical_formula_sum            'C74 H62 O3 P4 S4'
_chemical_formula_weight         1251.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.221(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1216(14)
_cell_length_b                   41.242(8)
_cell_length_c                   9.3324(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      40.28
_cell_measurement_theta_min      37.37
_cell_volume                     3122.0(9)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'DREADD (Blessing, 1989)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14683
_diffrn_reflns_theta_full        74.93
_diffrn_reflns_theta_max         74.93
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        4.9
_diffrn_standards_interval_time  '10000 seconds'
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'ABSORB (DeTitta, 1985)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         12808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.887
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                12598
_reflns_number_total             12808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006672i.txt
_cod_data_source_block           L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        3121.9(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7010182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
P1A P 1.06303(6) 0.626543(11) 0.64228(5) 0.01838(9) Uani 1 1 d . . .
S1A S 1.36984(6) 0.588628(13) 0.80429(6) 0.02817(11) Uani 1 1 d . . .
S2A S 1.12934(6) 0.573693(12) 0.45904(6) 0.02577(10) Uani 1 1 d . . .
O1A O 1.07471(19) 0.63359(4) 0.80397(17) 0.0270(3) Uani 1 1 d . . .
C1A C 1.1936(2) 0.59321(5) 0.6352(2) 0.0209(4) Uani 1 1 d . . .
C11A C 1.1281(2) 0.66131(4) 0.5657(2) 0.0194(4) Uani 1 1 d . . .
C12A C 1.1164(2) 0.69150(5) 0.6282(2) 0.0245(4) Uani 1 1 d . . .
H12A H 1.0719 0.6930 0.7021 0.029 Uiso 1 1 calc R . .
C13A C 1.1703(3) 0.71935(5) 0.5819(3) 0.0280(4) Uani 1 1 d . . .
H13A H 1.1623 0.7398 0.6243 0.034 Uiso 1 1 calc R . .
C14A C 1.2350(3) 0.71718(5) 0.4745(3) 0.0289(4) Uani 1 1 d . . .
H14A H 1.2705 0.7363 0.4424 0.035 Uiso 1 1 calc R . .
C15A C 1.2487(3) 0.68725(6) 0.4127(3) 0.0297(4) Uani 1 1 d . . .
H15A H 1.2952 0.6858 0.3403 0.036 Uiso 1 1 calc R . .
C16A C 1.1938(2) 0.65941(5) 0.4578(2) 0.0249(4) Uani 1 1 d . . .
H16A H 1.2013 0.6390 0.4145 0.030 Uiso 1 1 calc R . .
C21A C 0.8499(2) 0.61778(4) 0.5054(2) 0.0188(4) Uani 1 1 d . . .
C22A C 0.7787(2) 0.62210(5) 0.3383(2) 0.0221(4) Uani 1 1 d . . .
H22A H 0.8434 0.6301 0.2900 0.027 Uiso 1 1 calc R . .
C23A C 0.6137(3) 0.61474(5) 0.2434(3) 0.0275(4) Uani 1 1 d . . .
H23A H 0.5660 0.6175 0.1300 0.033 Uiso 1 1 calc R . .
C24A C 0.5172(3) 0.60336(6) 0.3128(3) 0.0320(5) Uani 1 1 d . . .
H24A H 0.4044 0.5983 0.2468 0.038 Uiso 1 1 calc R . .
C25A C 0.5860(3) 0.59938(5) 0.4790(3) 0.0305(5) Uani 1 1 d . . .
H25A H 0.5202 0.5919 0.5269 0.037 Uiso 1 1 calc R . .
C26A C 0.7517(3) 0.60647(5) 0.5744(3) 0.0238(4) Uani 1 1 d . . .
H26A H 0.7989 0.6036 0.6878 0.029 Uiso 1 1 calc R . .
P2A P 0.73030(5) 0.496607(11) 0.69344(5) 0.01464(8) Uani 1 1 d . . .
C31A C 0.6627(2) 0.50733(4) 0.4868(2) 0.0170(3) Uani 1 1 d . . .
C32A C 0.7619(2) 0.52682(4) 0.4438(2) 0.0206(4) Uani 1 1 d . . .
H32A H 0.8609 0.5359 0.5247 0.025 Uiso 1 1 calc R . .
C33A C 0.7148(3) 0.53281(5) 0.2826(2) 0.0251(4) Uani 1 1 d . . .
H33A H 0.7820 0.5460 0.2529 0.030 Uiso 1 1 calc R . .
C34A C 0.5695(3) 0.51965(5) 0.1640(2) 0.0287(4) Uani 1 1 d . . .
H34A H 0.5375 0.5239 0.0536 0.034 Uiso 1 1 calc R . .
C35A C 0.4715(3) 0.50041(6) 0.2066(2) 0.0310(5) Uani 1 1 d . . .
H35A H 0.3721 0.4915 0.1252 0.037 Uiso 1 1 calc R . .
C36A C 0.5174(2) 0.49399(5) 0.3670(2) 0.0241(4) Uani 1 1 d . . .
H36A H 0.4503 0.4806 0.3957 0.029 Uiso 1 1 calc R . .
C41A C 0.8613(2) 0.46189(4) 0.7397(2) 0.0168(3) Uani 1 1 d . . .
C42A C 0.9657(2) 0.45445(5) 0.9015(2) 0.0229(4) Uani 1 1 d . . .
H42A H 0.9727 0.4687 0.9844 0.027 Uiso 1 1 calc R . .
C43A C 1.0585(3) 0.42633(6) 0.9403(3) 0.0286(5) Uani 1 1 d . . .
H43A H 1.1294 0.4212 1.0498 0.034 Uiso 1 1 calc R . .
C44A C 1.0473(3) 0.40555(5) 0.8182(3) 0.0310(5) Uani 1 1 d . . .
H44A H 1.1108 0.3862 0.8447 0.037 Uiso 1 1 calc R . .
C45A C 0.9444(3) 0.41288(5) 0.6582(3) 0.0296(5) Uani 1 1 d . . .
H45A H 0.9382 0.3986 0.5758 0.036 Uiso 1 1 calc R . .
C46A C 0.8510(2) 0.44080(5) 0.6180(2) 0.0218(4) Uani 1 1 d . . .
H46A H 0.7799 0.4457 0.5082 0.026 Uiso 1 1 calc R . .
C51A C 0.5556(2) 0.48645(4) 0.7241(2) 0.0167(3) Uani 1 1 d . . .
C52A C 0.5589(2) 0.45869(5) 0.8120(2) 0.0193(4) Uani 1 1 d . . .
H52A H 0.6515 0.4446 0.8516 0.023 Uiso 1 1 calc R . .
C53A C 0.4254(2) 0.45200(5) 0.8406(2) 0.0229(4) Uani 1 1 d . . .
H53A H 0.4257 0.4331 0.8988 0.027 Uiso 1 1 calc R . .
C54A C 0.2915(2) 0.47295(5) 0.7841(2) 0.0229(4) Uani 1 1 d . . .
H54A H 0.2005 0.4683 0.8041 0.027 Uiso 1 1 calc R . .
C55A C 0.2892(2) 0.50066(5) 0.6987(2) 0.0209(4) Uani 1 1 d . . .
H55A H 0.1975 0.5150 0.6617 0.025 Uiso 1 1 calc R . .
C56A C 0.4207(2) 0.50749(5) 0.6671(2) 0.0186(3) Uani 1 1 d . . .
H56A H 0.4189 0.5263 0.6075 0.022 Uiso 1 1 calc R . .
C61A C 0.8421(2) 0.52896(5) 0.8274(2) 0.0174(3) Uani 1 1 d . . .
C62A C 1.0077(2) 0.53459(5) 0.8655(2) 0.0236(4) Uani 1 1 d . . .
H62A H 1.0615 0.5211 0.8215 0.028 Uiso 1 1 calc R . .
C63A C 1.0926(3) 0.55994(6) 0.9679(3) 0.0279(4) Uani 1 1 d . . .
H63A H 1.2042 0.5639 0.9924 0.033 Uiso 1 1 calc R . .
C64A C 1.0164(3) 0.57941(5) 1.0344(2) 0.0259(4) Uani 1 1 d . . .
H64A H 1.0757 0.5966 1.1053 0.031 Uiso 1 1 calc R . .
C65A C 0.8523(3) 0.57381(5) 0.9973(2) 0.0228(4) Uani 1 1 d . . .
H65A H 0.7998 0.5872 1.0430 0.027 Uiso 1 1 calc R . .
C66A C 0.7649(2) 0.54879(5) 0.8935(2) 0.0196(4) Uani 1 1 d . . .
H66A H 0.6526 0.5452 0.8678 0.024 Uiso 1 1 calc R . .
P1B P 0.28910(6) 0.364371(11) 0.39207(6) 0.01875(9) Uani 1 1 d . . .
S1B S 0.46579(6) 0.407281(13) 0.25351(7) 0.02810(11) Uani 1 1 d . . .
S2B S 0.55097(7) 0.337051(14) 0.33208(6) 0.02953(11) Uani 1 1 d . . .
O1B O 0.18970(18) 0.33419(3) 0.33459(18) 0.0262(3) Uani 1 1 d . . .
C1B C 0.4417(2) 0.37078(5) 0.3162(2) 0.0223(4) Uani 1 1 d . . .
C11B C 0.1520(2) 0.39911(5) 0.3471(2) 0.0193(4) Uani 1 1 d . . .
C12B C 0.2070(3) 0.43074(5) 0.3956(2) 0.0237(4) Uani 1 1 d . . .
H12B H 0.3217 0.4348 0.4570 0.028 Uiso 1 1 calc R . .
C13B C 0.0962(3) 0.45621(5) 0.3550(2) 0.0274(4) Uani 1 1 d . . .
H13B H 0.1353 0.4777 0.3852 0.033 Uiso 1 1 calc R . .
C14B C -0.0724(3) 0.45031(5) 0.2702(2) 0.0270(4) Uani 1 1 d . . .
H14B H -0.1486 0.4678 0.2424 0.032 Uiso 1 1 calc R . .
C15B C -0.1286(3) 0.41892(6) 0.2265(3) 0.0273(4) Uani 1 1 d . . .
H15B H -0.2437 0.4147 0.1718 0.033 Uiso 1 1 calc R . .
C16B C -0.0165(2) 0.39347(5) 0.2627(2) 0.0227(4) Uani 1 1 d . . .
H16B H -0.0558 0.3721 0.2294 0.027 Uiso 1 1 calc R . .
C21B C 0.4105(2) 0.36571(4) 0.6090(2) 0.0182(3) Uani 1 1 d . . .
C22B C 0.5773(2) 0.37396(5) 0.6887(2) 0.0206(4) Uani 1 1 d . . .
H22B H 0.6338 0.3796 0.6284 0.025 Uiso 1 1 calc R . .
C23B C 0.6610(2) 0.37395(5) 0.8561(2) 0.0219(4) Uani 1 1 d . . .
H23B H 0.7746 0.3795 0.9098 0.026 Uiso 1 1 calc R . .
C24B C 0.5791(2) 0.36580(5) 0.9452(2) 0.0218(4) Uani 1 1 d . . .
H24B H 0.6369 0.3656 1.0595 0.026 Uiso 1 1 calc R . .
C25B C 0.4128(3) 0.35789(5) 0.8671(2) 0.0227(4) Uani 1 1 d . . .
H25B H 0.3566 0.3524 0.9279 0.027 Uiso 1 1 calc R . .
C26B C 0.3287(2) 0.35796(5) 0.6998(2) 0.0220(4) Uani 1 1 d . . .
H26B H 0.2147 0.3527 0.6467 0.026 Uiso 1 1 calc R . .
P2B P 0.37928(5) 0.246951(11) 0.84846(5) 0.01580(9) Uani 1 1 d . . .
C31B C 0.3329(2) 0.21189(4) 0.9347(2) 0.0167(3) Uani 1 1 d . . .
C32B C 0.4565(2) 0.19297(5) 1.0501(2) 0.0214(4) Uani 1 1 d . . .
H32B H 0.5692 0.1978 1.0823 0.026 Uiso 1 1 calc R . .
C33B C 0.4138(3) 0.16688(5) 1.1182(2) 0.0255(4) Uani 1 1 d . . .
H33B H 0.4978 0.1539 1.1975 0.031 Uiso 1 1 calc R . .
C34B C 0.2505(3) 0.15977(5) 1.0714(2) 0.0250(4) Uani 1 1 d . . .
H34B H 0.2229 0.1421 1.1197 0.030 Uiso 1 1 calc R . .
C35B C 0.1259(3) 0.17825(5) 0.9543(2) 0.0247(4) Uani 1 1 d . . .
H35B H 0.0135 0.1731 0.9217 0.030 Uiso 1 1 calc R . .
C36B C 0.1668(2) 0.20435(5) 0.8852(2) 0.0220(4) Uani 1 1 d . . .
H36B H 0.0824 0.2170 0.8046 0.026 Uiso 1 1 calc R . .
C41B C 0.3603(2) 0.23837(4) 0.6529(2) 0.0172(3) Uani 1 1 d . . .
C42B C 0.3908(2) 0.26358(5) 0.5702(2) 0.0218(4) Uani 1 1 d . . .
H42B H 0.4246 0.2842 0.6195 0.026 Uiso 1 1 calc R . .
C43B C 0.3717(2) 0.25831(5) 0.4152(2) 0.0235(4) Uani 1 1 d . . .
H43B H 0.3905 0.2754 0.3575 0.028 Uiso 1 1 calc R . .
C44B C 0.3249(3) 0.22785(5) 0.3457(2) 0.0241(4) Uani 1 1 d . . .
H44B H 0.3114 0.2242 0.2398 0.029 Uiso 1 1 calc R . .
C45B C 0.2976(3) 0.20265(5) 0.4294(2) 0.0256(4) Uani 1 1 d . . .
H45B H 0.2678 0.1818 0.3815 0.031 Uiso 1 1 calc R . .
C46B C 0.3137(2) 0.20786(5) 0.5824(2) 0.0209(4) Uani 1 1 d . . .
H46B H 0.2931 0.1907 0.6389 0.025 Uiso 1 1 calc R . .
C51B C 0.2277(2) 0.27680(4) 0.8284(2) 0.0194(4) Uani 1 1 d . . .
C52B C 0.2232(2) 0.28887(5) 0.9665(2) 0.0225(4) Uani 1 1 d . . .
H52B H 0.3057 0.2826 1.0702 0.027 Uiso 1 1 calc R . .
C53B C 0.0982(3) 0.31000(5) 0.9525(3) 0.0293(5) Uani 1 1 d . . .
H53B H 0.0970 0.3188 1.0460 0.035 Uiso 1 1 calc R . .
C54B C -0.0250(3) 0.31807(5) 0.7999(3) 0.0314(5) Uani 1 1 d . . .
H54B H -0.1121 0.3320 0.7897 0.038 Uiso 1 1 calc R . .
C55B C -0.0222(3) 0.30602(5) 0.6629(3) 0.0304(5) Uani 1 1 d . . .
H55B H -0.1071 0.3118 0.5596 0.036 Uiso 1 1 calc R . .
C56B C 0.1047(2) 0.28550(5) 0.6757(2) 0.0230(4) Uani 1 1 d . . .
H56B H 0.1075 0.2775 0.5815 0.028 Uiso 1 1 calc R . .
C61B C 0.5877(2) 0.25973(4) 0.9716(2) 0.0176(3) Uani 1 1 d . . .
C62B C 0.7135(2) 0.24072(5) 0.9674(2) 0.0235(4) Uani 1 1 d . . .
H62B H 0.6866 0.2222 0.8996 0.028 Uiso 1 1 calc R . .
C63B C 0.8777(2) 0.24911(5) 1.0629(3) 0.0266(4) Uani 1 1 d . . .
H63B H 0.9630 0.2362 1.0611 0.032 Uiso 1 1 calc R . .
C64B C 0.9173(2) 0.27658(5) 1.1616(2) 0.0254(4) Uani 1 1 d . . .
H64B H 1.0294 0.2823 1.2266 0.030 Uiso 1 1 calc R . .
C65B C 0.7932(3) 0.29526(5) 1.1644(2) 0.0232(4) Uani 1 1 d . . .
H65B H 0.8206 0.3139 1.2316 0.028 Uiso 1 1 calc R . .
C66B C 0.6283(2) 0.28713(4) 1.0701(2) 0.0195(4) Uani 1 1 d . . .
H66B H 0.5438 0.3002 1.0727 0.023 Uiso 1 1 calc R . .
O3 O 1.2666(2) 0.66287(4) 1.0836(2) 0.0340(4) Uani 1 1 d . . .
H1 H 1.216(4) 0.6528(8) 1.003(4) 0.041 Uiso 1 1 d . . .
H2 H 1.363(4) 0.6542(8) 1.132(4) 0.041 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
O O 0.0492 0.0322 '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
O1A P1A C21A 108.04(9) . . ?
O1A P1A C11A 111.04(9) . . ?
C21A P1A C11A 108.57(9) . . ?
O1A P1A C1A 115.70(9) . . ?
C21A P1A C1A 109.27(9) . . ?
C11A P1A C1A 104.02(9) . . ?
S1A C1A S2A 128.70(13) . . ?
S1A C1A P1A 114.22(11) . . ?
S2A C1A P1A 116.88(11) . . ?
C16A C11A C12A 119.47(19) . . ?
C16A C11A P1A 124.53(15) . . ?
C12A C11A P1A 115.92(15) . . ?
C13A C12A C11A 120.0(2) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0(2) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.5(2) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A C16A 119.5(2) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C11A C16A C15A 120.4(2) . . ?
C11A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C22A C21A C26A 119.11(18) . . ?
C22A C21A P1A 124.22(15) . . ?
C26A C21A P1A 116.67(14) . . ?
C23A C22A C21A 119.88(19) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C22A C23A C24A 120.6(2) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C25A C24A C23A 120.0(2) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A C24A 119.6(2) . . ?
C26A C25A H25A 120.2 . . ?
C24A C25A H25A 120.2 . . ?
C25A C26A C21A 120.8(2) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C41A P2A C31A 108.71(8) . . ?
C41A P2A C51A 108.63(8) . . ?
C31A P2A C51A 109.63(9) . . ?
C41A P2A C61A 108.89(9) . . ?
C31A P2A C61A 111.88(8) . . ?
C51A P2A C61A 109.04(8) . . ?
C36A C31A C32A 119.85(17) . . ?
C36A C31A P2A 119.84(14) . . ?
C32A C31A P2A 120.09(14) . . ?
C33A C32A C31A 119.60(18) . . ?
C33A C32A H32A 120.2 . . ?
C31A C32A H32A 120.2 . . ?
C32A C33A C34A 120.27(19) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C35A C34A C33A 120.11(19) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C34A C35A C36A 120.4(2) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A C31A 119.80(19) . . ?
C35A C36A H36A 120.1 . . ?
C31A C36A H36A 120.1 . . ?
C46A C41A C42A 119.90(18) . . ?
C46A C41A P2A 120.87(14) . . ?
C42A C41A P2A 119.01(14) . . ?
C43A C42A C41A 119.9(2) . . ?
C43A C42A H42A 120.1 . . ?
C41A C42A H42A 120.1 . . ?
C42A C43A C44A 119.7(2) . . ?
C42A C43A H43A 120.2 . . ?
C44A C43A H43A 120.2 . . ?
C45A C44A C43A 120.5(2) . . ?
C45A C44A H44A 119.7 . . ?
C43A C44A H44A 119.7 . . ?
C46A C45A C44A 120.4(2) . . ?
C46A C45A H45A 119.8 . . ?
C44A C45A H45A 119.8 . . ?
C45A C46A C41A 119.65(19) . . ?
C45A C46A H46A 120.2 . . ?
C41A C46A H46A 120.2 . . ?
C56A C51A C52A 120.63(17) . . ?
C56A C51A P2A 119.15(14) . . ?
C52A C51A P2A 120.12(14) . . ?
C53A C52A C51A 119.28(17) . . ?
C53A C52A H52A 120.4 . . ?
C51A C52A H52A 120.4 . . ?
C54A C53A C52A 120.02(18) . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C55A C54A C53A 120.63(18) . . ?
C55A C54A H54A 119.7 . . ?
C53A C54A H54A 119.7 . . ?
C54A C55A C56A 120.12(18) . . ?
C54A C55A H55A 119.9 . . ?
C56A C55A H55A 119.9 . . ?
C55A C56A C51A 119.30(17) . . ?
C55A C56A H56A 120.3 . . ?
C51A C56A H56A 120.3 . . ?
C66A C61A C62A 119.57(18) . . ?
C66A C61A P2A 120.25(14) . . ?
C62A C61A P2A 120.17(15) . . ?
C63A C62A C61A 119.72(19) . . ?
C63A C62A H62A 120.1 . . ?
C61A C62A H62A 120.1 . . ?
C64A C63A C62A 120.66(19) . . ?
C64A C63A H63A 119.7 . . ?
C62A C63A H63A 119.7 . . ?
C63A C64A C65A 119.74(19) . . ?
C63A C64A H64A 120.1 . . ?
C65A C64A H64A 120.1 . . ?
C66A C65A C64A 120.39(18) . . ?
C66A C65A H65A 119.8 . . ?
C64A C65A H65A 119.8 . . ?
C65A C66A C61A 119.91(18) . . ?
C65A C66A H66A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
O1B P1B C21B 112.88(9) . . ?
O1B P1B C11B 109.52(9) . . ?
C21B P1B C11B 103.78(8) . . ?
O1B P1B C1B 115.05(9) . . ?
C21B P1B C1B 103.98(9) . . ?
C11B P1B C1B 110.96(9) . . ?
S1B C1B S2B 127.71(13) . . ?
S1B C1B P1B 120.51(12) . . ?
S2B C1B P1B 111.66(11) . . ?
C16B C11B C12B 118.70(18) . . ?
C16B C11B P1B 117.68(15) . . ?
C12B C11B P1B 123.60(15) . . ?
C13B C12B C11B 120.71(19) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C12B C13B C14B 120.1(2) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 119.67(19) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 120.09(19) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 120.66(19) . . ?
C11B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C22B C21B C26B 119.12(17) . . ?
C22B C21B P1B 124.29(14) . . ?
C26B C21B P1B 116.59(14) . . ?
C23B C22B C21B 120.21(18) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C24B C23B C22B 120.22(19) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C25B C24B C23B 120.02(18) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 119.90(18) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
C25B C26B C21B 120.52(18) . . ?
C25B C26B H26B 119.7 . . ?
C21B C26B H26B 119.7 . . ?
C41B P2B C61B 106.97(9) . . ?
C41B P2B C51B 108.58(9) . . ?
C61B P2B C51B 113.92(9) . . ?
C41B P2B C31B 111.42(8) . . ?
C61B P2B C31B 110.32(9) . . ?
C51B P2B C31B 105.70(9) . . ?
C32B C31B C36B 120.19(17) . . ?
C32B C31B P2B 121.68(14) . . ?
C36B C31B P2B 118.11(14) . . ?
C31B C32B C33B 119.35(18) . . ?
C31B C32B H32B 120.3 . . ?
C33B C32B H32B 120.3 . . ?
C34B C33B C32B 120.48(18) . . ?
C34B C33B H33B 119.8 . . ?
C32B C33B H33B 119.8 . . ?
C33B C34B C35B 120.62(19) . . ?
C33B C34B H34B 119.7 . . ?
C35B C34B H34B 119.7 . . ?
C34B C35B C36B 119.49(19) . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B H35B 120.3 . . ?
C35B C36B C31B 119.86(18) . . ?
C35B C36B H36B 120.1 . . ?
C31B C36B H36B 120.1 . . ?
C46B C41B C42B 120.40(17) . . ?
C46B C41B P2B 121.82(14) . . ?
C42B C41B P2B 117.77(14) . . ?
C43B C42B C41B 119.72(18) . . ?
C43B C42B H42B 120.1 . . ?
C41B C42B H42B 120.1 . . ?
C44B C43B C42B 119.50(18) . . ?
C44B C43B H43B 120.3 . . ?
C42B C43B H43B 120.3 . . ?
C43B C44B C45B 120.63(18) . . ?
C43B C44B H44B 119.7 . . ?
C45B C44B H44B 119.7 . . ?
C46B C45B C44B 120.18(19) . . ?
C46B C45B H45B 119.9 . . ?
C44B C45B H45B 119.9 . . ?
C45B C46B C41B 119.55(18) . . ?
C45B C46B H46B 120.2 . . ?
C41B C46B H46B 120.2 . . ?
C56B C51B C52B 119.97(18) . . ?
C56B C51B P2B 120.17(15) . . ?
C52B C51B P2B 119.55(15) . . ?
C53B C52B C51B 120.23(19) . . ?
C53B C52B H52B 119.9 . . ?
C51B C52B H52B 119.9 . . ?
C54B C53B C52B 119.2(2) . . ?
C54B C53B H53B 120.4 . . ?
C52B C53B H53B 120.4 . . ?
C55B C54B C53B 120.8(2) . . ?
C55B C54B H54B 119.6 . . ?
C53B C54B H54B 119.6 . . ?
C54B C55B C56B 120.3(2) . . ?
C54B C55B H55B 119.8 . . ?
C56B C55B H55B 119.8 . . ?
C55B C56B C51B 119.36(19) . . ?
C55B C56B H56B 120.3 . . ?
C51B C56B H56B 120.3 . . ?
C66B C61B C62B 119.75(17) . . ?
C66B C61B P2B 122.98(14) . . ?
C62B C61B P2B 117.27(14) . . ?
C63B C62B C61B 119.78(18) . . ?
C63B C62B H62B 120.1 . . ?
C61B C62B H62B 120.1 . . ?
C62B C63B C64B 120.09(19) . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C65B C64B C63B 119.85(19) . . ?
C65B C64B H64B 120.1 . . ?
C63B C64B H64B 120.1 . . ?
C64B C65B C66B 120.80(19) . . ?
C64B C65B H65B 119.6 . . ?
C66B C65B H65B 119.6 . . ?
C65B C66B C61B 119.73(18) . . ?
C65B C66B H66B 120.1 . . ?
C61B C66B H66B 120.1 . . ?
H1 O3 H2 107(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O1A 1.4918(14) . ?
P1A C21A 1.809(2) . ?
P1A C11A 1.818(2) . ?
P1A C1A 1.839(2) . ?
S1A C1A 1.670(2) . ?
S2A C1A 1.678(2) . ?
C11A C16A 1.390(3) . ?
C11A C12A 1.399(3) . ?
C12A C13A 1.393(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.379(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.400(3) . ?
C21A C26A 1.401(3) . ?
C22A C23A 1.387(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.391(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.391(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.389(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
P2A C41A 1.7867(19) . ?
P2A C31A 1.7909(18) . ?
P2A C51A 1.7921(19) . ?
P2A C61A 1.7934(19) . ?
C31A C36A 1.397(3) . ?
C31A C32A 1.399(3) . ?
C32A C33A 1.384(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.390(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.382(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.384(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C46A 1.399(3) . ?
C41A C42A 1.402(3) . ?
C42A C43A 1.383(3) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.393(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.385(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.379(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.397(2) . ?
C51A C52A 1.401(3) . ?
C52A C53A 1.389(3) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.388(3) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.388(3) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.388(3) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C66A 1.394(3) . ?
C61A C62A 1.404(3) . ?
C62A C63A 1.389(3) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.381(3) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.392(3) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.390(3) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
P1B O1B 1.4880(14) . ?
P1B C21B 1.8105(19) . ?
P1B C11B 1.820(2) . ?
P1B C1B 1.847(2) . ?
S1B C1B 1.666(2) . ?
S2B C1B 1.678(2) . ?
C11B C16B 1.389(3) . ?
C11B C12B 1.397(3) . ?
C12B C13B 1.385(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.392(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.383(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.394(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.396(3) . ?
C21B C26B 1.398(3) . ?
C22B C23B 1.390(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.389(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.388(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.389(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
P2B C41B 1.7877(19) . ?
P2B C61B 1.7929(19) . ?
P2B C51B 1.796(2) . ?
P2B C31B 1.7973(19) . ?
C31B C32B 1.389(3) . ?
C31B C36B 1.402(3) . ?
C32B C33B 1.393(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.378(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.390(3) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.391(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C46B 1.393(3) . ?
C41B C42B 1.397(3) . ?
C42B C43B 1.393(3) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.389(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.390(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.383(3) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C56B 1.399(3) . ?
C51B C52B 1.400(3) . ?
C52B C53B 1.393(3) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.392(3) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.382(3) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.394(3) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C66B 1.395(3) . ?
C61B C62B 1.405(3) . ?
C62B C63B 1.391(3) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.399(3) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.379(3) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.392(3) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
O3 H1 0.80(3) . ?
O3 H2 0.86(3) . ?
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
O1A P1A C1A S1A -31.08(14) . . . . ?
C21A P1A C1A S1A -153.24(10) . . . . ?
C11A P1A C1A S1A 90.98(12) . . . . ?
O1A P1A C1A S2A 153.65(10) . . . . ?
C21A P1A C1A S2A 31.49(14) . . . . ?
C11A P1A C1A S2A -84.29(12) . . . . ?
O1A P1A C11A C16A 153.05(17) . . . . ?
C21A P1A C11A C16A -88.32(18) . . . . ?
C1A P1A C11A C16A 27.95(19) . . . . ?
O1A P1A C11A C12A -23.85(18) . . . . ?
C21A P1A C11A C12A 94.78(16) . . . . ?
C1A P1A C11A C12A -148.95(15) . . . . ?
C16A C11A C12A C13A 0.1(3) . . . . ?
P1A C11A C12A C13A 177.19(16) . . . . ?
C11A C12A C13A C14A 0.0(3) . . . . ?
C12A C13A C14A C15A -0.6(3) . . . . ?
C13A C14A C15A C16A 1.1(3) . . . . ?
C12A C11A C16A C15A 0.4(3) . . . . ?
P1A C11A C16A C15A -176.39(16) . . . . ?
C14A C15A C16A C11A -1.0(3) . . . . ?
O1A P1A C21A C22A 154.60(16) . . . . ?
C11A P1A C21A C22A 34.09(19) . . . . ?
C1A P1A C21A C22A -78.74(18) . . . . ?
O1A P1A C21A C26A -24.34(17) . . . . ?
C11A P1A C21A C26A -144.85(15) . . . . ?
C1A P1A C21A C26A 102.32(15) . . . . ?
C26A C21A C22A C23A -0.9(3) . . . . ?
P1A C21A C22A C23A -179.84(15) . . . . ?
C21A C22A C23A C24A 0.6(3) . . . . ?
C22A C23A C24A C25A 0.2(3) . . . . ?
C23A C24A C25A C26A -0.8(3) . . . . ?
C24A C25A C26A C21A 0.4(3) . . . . ?
C22A C21A C26A C25A 0.4(3) . . . . ?
P1A C21A C26A C25A 179.41(16) . . . . ?
C41A P2A C31A C36A 90.19(17) . . . . ?
C51A P2A C31A C36A -28.42(18) . . . . ?
C61A P2A C31A C36A -149.51(16) . . . . ?
C41A P2A C31A C32A -84.40(16) . . . . ?
C51A P2A C31A C32A 156.99(15) . . . . ?
C61A P2A C31A C32A 35.89(17) . . . . ?
C36A C31A C32A C33A 0.2(3) . . . . ?
P2A C31A C32A C33A 174.80(15) . . . . ?
C31A C32A C33A C34A 0.2(3) . . . . ?
C32A C33A C34A C35A -0.2(3) . . . . ?
C33A C34A C35A C36A -0.2(4) . . . . ?
C34A C35A C36A C31A 0.7(3) . . . . ?
C32A C31A C36A C35A -0.7(3) . . . . ?
P2A C31A C36A C35A -175.27(17) . . . . ?
C31A P2A C41A C46A -23.21(18) . . . . ?
C51A P2A C41A C46A 96.03(16) . . . . ?
C61A P2A C41A C46A -145.33(15) . . . . ?
C31A P2A C41A C42A 162.07(14) . . . . ?
C51A P2A C41A C42A -78.69(16) . . . . ?
C61A P2A C41A C42A 39.94(17) . . . . ?
C46A C41A C42A C43A 0.2(3) . . . . ?
P2A C41A C42A C43A 174.95(15) . . . . ?
C41A C42A C43A C44A -0.1(3) . . . . ?
C42A C43A C44A C45A 0.1(3) . . . . ?
C43A C44A C45A C46A -0.3(3) . . . . ?
C44A C45A C46A C41A 0.4(3) . . . . ?
C42A C41A C46A C45A -0.4(3) . . . . ?
P2A C41A C46A C45A -175.04(16) . . . . ?
C41A P2A C51A C56A -167.98(14) . . . . ?
C31A P2A C51A C56A -49.33(17) . . . . ?
C61A P2A C51A C56A 73.47(17) . . . . ?
C41A P2A C51A C52A 15.58(18) . . . . ?
C31A P2A C51A C52A 134.24(15) . . . . ?
C61A P2A C51A C52A -102.96(16) . . . . ?
C56A C51A C52A C53A 0.8(3) . . . . ?
P2A C51A C52A C53A 177.14(15) . . . . ?
C51A C52A C53A C54A -0.8(3) . . . . ?
C52A C53A C54A C55A 0.1(3) . . . . ?
C53A C54A C55A C56A 0.8(3) . . . . ?
C54A C55A C56A C51A -0.8(3) . . . . ?
C52A C51A C56A C55A 0.1(3) . . . . ?
P2A C51A C56A C55A -176.34(14) . . . . ?
C41A P2A C61A C66A -139.07(15) . . . . ?
C31A P2A C61A C66A 100.74(16) . . . . ?
C51A P2A C61A C66A -20.70(18) . . . . ?
C41A P2A C61A C62A 41.27(18) . . . . ?
C31A P2A C61A C62A -78.92(17) . . . . ?
C51A P2A C61A C62A 159.64(15) . . . . ?
C66A C61A C62A C63A -0.4(3) . . . . ?
P2A C61A C62A C63A 179.26(16) . . . . ?
C61A C62A C63A C64A 0.9(3) . . . . ?
C62A C63A C64A C65A -0.7(3) . . . . ?
C63A C64A C65A C66A -0.1(3) . . . . ?
C64A C65A C66A C61A 0.6(3) . . . . ?
C62A C61A C66A C65A -0.4(3) . . . . ?
P2A C61A C66A C65A 179.98(15) . . . . ?
O1B P1B C1B S1B 137.00(12) . . . . ?
C21B P1B C1B S1B -99.04(13) . . . . ?
C11B P1B C1B S1B 11.96(15) . . . . ?
O1B P1B C1B S2B -46.59(13) . . . . ?
C21B P1B C1B S2B 77.37(12) . . . . ?
C11B P1B C1B S2B -171.63(10) . . . . ?
O1B P1B C11B C16B -3.17(17) . . . . ?
C21B P1B C11B C16B -123.95(15) . . . . ?
C1B P1B C11B C16B 124.93(15) . . . . ?
O1B P1B C11B C12B 175.43(16) . . . . ?
C21B P1B C11B C12B 54.65(18) . . . . ?
C1B P1B C11B C12B -56.47(19) . . . . ?
C16B C11B C12B C13B -2.5(3) . . . . ?
P1B C11B C12B C13B 178.95(16) . . . . ?
C11B C12B C13B C14B 2.4(3) . . . . ?
C12B C13B C14B C15B 0.0(3) . . . . ?
C13B C14B C15B C16B -2.1(3) . . . . ?
C12B C11B C16B C15B 0.3(3) . . . . ?
P1B C11B C16B C15B 178.97(16) . . . . ?
C14B C15B C16B C11B 2.0(3) . . . . ?
O1B P1B C21B C22B 132.34(16) . . . . ?
C11B P1B C21B C22B -109.17(17) . . . . ?
C1B P1B C21B C22B 6.98(19) . . . . ?
O1B P1B C21B C26B -47.83(17) . . . . ?
C11B P1B C21B C26B 70.66(16) . . . . ?
C1B P1B C21B C26B -173.19(15) . . . . ?
C26B C21B C22B C23B 1.0(3) . . . . ?
P1B C21B C22B C23B -179.22(15) . . . . ?
C21B C22B C23B C24B -0.2(3) . . . . ?
C22B C23B C24B C25B -0.5(3) . . . . ?
C23B C24B C25B C26B 0.4(3) . . . . ?
C24B C25B C26B C21B 0.5(3) . . . . ?
C22B C21B C26B C25B -1.1(3) . . . . ?
P1B C21B C26B C25B 179.05(15) . . . . ?
C41B P2B C31B C32B 101.19(17) . . . . ?
C61B P2B C31B C32B -17.46(18) . . . . ?
C51B P2B C31B C32B -141.05(16) . . . . ?
C41B P2B C31B C36B -80.32(16) . . . . ?
C61B P2B C31B C36B 161.03(15) . . . . ?
C51B P2B C31B C36B 37.45(17) . . . . ?
C36B C31B C32B C33B -1.3(3) . . . . ?
P2B C31B C32B C33B 177.21(15) . . . . ?
C31B C32B C33B C34B 0.2(3) . . . . ?
C32B C33B C34B C35B 0.7(3) . . . . ?
C33B C34B C35B C36B -0.7(3) . . . . ?
C34B C35B C36B C31B -0.4(3) . . . . ?
C32B C31B C36B C35B 1.3(3) . . . . ?
P2B C31B C36B C35B -177.18(15) . . . . ?
C61B P2B C41B C46B 121.05(16) . . . . ?
C51B P2B C41B C46B -115.60(16) . . . . ?
C31B P2B C41B C46B 0.41(19) . . . . ?
C61B P2B C41B C42B -60.11(17) . . . . ?
C51B P2B C41B C42B 63.24(17) . . . . ?
C31B P2B C41B C42B 179.25(14) . . . . ?
C46B C41B C42B C43B 1.2(3) . . . . ?
P2B C41B C42B C43B -177.69(15) . . . . ?
C41B C42B C43B C44B -1.0(3) . . . . ?
C42B C43B C44B C45B -0.2(3) . . . . ?
C43B C44B C45B C46B 1.3(3) . . . . ?
C44B C45B C46B C41B -1.1(3) . . . . ?
C42B C41B C46B C45B -0.1(3) . . . . ?
P2B C41B C46B C45B 178.72(15) . . . . ?
C41B P2B C51B C56B 9.74(18) . . . . ?
C61B P2B C51B C56B 128.81(16) . . . . ?
C31B P2B C51B C56B -109.91(16) . . . . ?
C41B P2B C51B C52B -176.72(15) . . . . ?
C61B P2B C51B C52B -57.65(17) . . . . ?
C31B P2B C51B C52B 63.63(17) . . . . ?
C56B C51B C52B C53B -1.2(3) . . . . ?
P2B C51B C52B C53B -174.72(15) . . . . ?
C51B C52B C53B C54B 2.2(3) . . . . ?
C52B C53B C54B C55B -1.6(3) . . . . ?
C53B C54B C55B C56B 0.0(3) . . . . ?
C54B C55B C56B C51B 1.0(3) . . . . ?
C52B C51B C56B C55B -0.4(3) . . . . ?
P2B C51B C56B C55B 173.08(16) . . . . ?
C41B P2B C61B C66B 132.90(16) . . . . ?
C51B P2B C61B C66B 12.91(19) . . . . ?
C31B P2B C61B C66B -105.76(17) . . . . ?
C41B P2B C61B C62B -47.58(17) . . . . ?
C51B P2B C61B C62B -167.57(14) . . . . ?
C31B P2B C61B C62B 73.76(17) . . . . ?
C66B C61B C62B C63B 0.8(3) . . . . ?
P2B C61B C62B C63B -178.73(16) . . . . ?
C61B C62B C63B C64B -0.6(3) . . . . ?
C62B C63B C64B C65B 0.2(3) . . . . ?
C63B C64B C65B C66B 0.0(3) . . . . ?
C64B C65B C66B C61B 0.2(3) . . . . ?
C62B C61B C66B C65B -0.6(3) . . . . ?
P2B C61B C66B C65B 178.94(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652729
