#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013227.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_7013227
loop_
_publ_author_name
'Thomas Stampfl'
'Rene Gutmann'
'Georg Czermak'
'Christoph Langes'
'Alexander Dumfort'
'Holger Kopacka'
'Karl-Hans Ongania'
'Peter Brüggeller'
_publ_section_title
;
 Regioselective versus complete chalcogen transfer reactions of the
 bis(bidentate) phosphine
 cis,trans,cis-1,2,3,4-tetrakis(diphenylphosphino)cyclobutane: full
 characterization of new, hemilabile ligands and their complexes with
 palladium(II) and platinum(II)
;
_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3425
_journal_page_last               3435
_journal_paper_doi               10.1039/b305775e
_journal_year                    2003
_chemical_formula_moiety         'C52 H44 O4 P4 x C7 H8'
_chemical_formula_sum            'C59 H52 O4 P4'
_chemical_formula_weight         948.94
_chemical_name_systematic        dppcbO4
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.5748(3)
_cell_length_b                   13.0352(1)
_cell_length_c                   24.7531(3)
_cell_measurement_reflns_used    63312
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     10187.98(18)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    'SHELXTL PLUS'
_computing_publication_material  'SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43171
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   Sortav
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         14543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.271
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+6.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                10328
_reflns_number_total             14543
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b305775e.txt
_cod_data_source_block           II
_cod_original_cell_volume        10188.0(2)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7013227
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.990
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
P1 P 0.02159(3) 0.70584(7) 0.29984(4) 0.0324(2) Uani 1 1 d . . .
P2 P 0.08798(3) 0.43456(8) 0.24473(4) 0.0360(2) Uani 1 1 d . . .
P3 P -0.02196(3) 0.35118(7) 0.25663(4) 0.0340(2) Uani 1 1 d . . .
P4 P -0.03709(3) 0.62816(7) 0.17995(4) 0.0316(2) Uani 1 1 d . . .
O1 O -0.01454(8) 0.6693(2) 0.33312(10) 0.0415(6) Uani 1 1 d . . .
O2 O 0.08065(8) 0.4205(2) 0.18608(11) 0.0485(7) Uani 1 1 d . . .
O3 O -0.00420(9) 0.2846(2) 0.21385(11) 0.0457(6) Uani 1 1 d . . .
O4 O -0.06501(8) 0.69326(19) 0.21366(10) 0.0409(6) Uani 1 1 d . . .
C1 C 0.03921(10) 0.6117(3) 0.24979(14) 0.0290(7) Uani 1 1 d . . .
C2 C 0.04515(10) 0.5063(3) 0.27880(14) 0.0302(7) Uani 1 1 d . . .
C3 C -0.00155(10) 0.4811(3) 0.26285(14) 0.0299(7) Uani 1 1 d . . .
C4 C 0.00395(10) 0.5565(3) 0.21452(14) 0.0297(7) Uani 1 1 d . . .
H1 H 0.0633(14) 0.636(3) 0.2289(17) 0.050 Uiso 1 1 d . . .
H2 H 0.0505(12) 0.513(3) 0.3181(17) 0.050 Uiso 1 1 d . . .
H3 H -0.0193(13) 0.513(3) 0.2890(17) 0.050 Uiso 1 1 d . . .
H4 H 0.0192(13) 0.520(3) 0.1880(18) 0.050 Uiso 1 1 d . . .
C11 C 0.01187(11) 0.8269(3) 0.26610(16) 0.0381(8) Uani 1 1 d . . .
C12 C 0.03838(15) 0.8679(3) 0.22798(17) 0.0515(11) Uani 1 1 d . . .
H12A H 0.0619 0.8309 0.2165 0.062 Uiso 1 1 calc R . .
C13 C 0.03043(18) 0.9639(4) 0.2064(2) 0.0668(13) Uani 1 1 d . . .
H13A H 0.0490 0.9922 0.1813 0.080 Uiso 1 1 calc R . .
C14 C -0.0050(2) 1.0172(4) 0.2221(2) 0.0724(15) Uani 1 1 d . . .
H14A H -0.0106 1.0813 0.2073 0.087 Uiso 1 1 calc R . .
C15 C -0.03179(17) 0.9766(4) 0.2591(3) 0.0738(15) Uani 1 1 d . . .
H15A H -0.0560 1.0128 0.2689 0.089 Uiso 1 1 calc R . .
C16 C -0.02383(14) 0.8820(3) 0.2826(2) 0.0563(12) Uani 1 1 d . . .
H16A H -0.0419 0.8557 0.3088 0.068 Uiso 1 1 calc R . .
C21 C 0.06760(12) 0.7287(3) 0.34194(16) 0.0404(9) Uani 1 1 d . . .
C22 C 0.06404(15) 0.7059(5) 0.39591(19) 0.0777(17) Uani 1 1 d . . .
H22A H 0.0395 0.6748 0.4089 0.093 Uiso 1 1 calc R . .
C23 C 0.0971(2) 0.7292(6) 0.4314(2) 0.098(2) Uani 1 1 d . . .
H23A H 0.0946 0.7120 0.4678 0.118 Uiso 1 1 calc R . .
C24 C 0.13249(17) 0.7764(4) 0.4134(2) 0.0672(15) Uani 1 1 d . . .
H24A H 0.1536 0.7956 0.4376 0.081 Uiso 1 1 calc R . .
C25 C 0.13690(18) 0.7951(5) 0.3605(3) 0.0857(19) Uani 1 1 d . . .
H25A H 0.1620 0.8235 0.3477 0.103 Uiso 1 1 calc R . .
C26 C 0.10450(18) 0.7726(5) 0.3248(3) 0.0843(19) Uani 1 1 d . . .
H26A H 0.1079 0.7876 0.2884 0.101 Uiso 1 1 calc R . .
C31 C 0.13551(11) 0.5115(3) 0.25585(19) 0.0485(10) Uani 1 1 d . . .
C32 C 0.15407(16) 0.5280(5) 0.3050(3) 0.0878(18) Uani 1 1 d . . .
H32A H 0.1421 0.5022 0.3365 0.105 Uiso 1 1 calc R . .
C33 C 0.1916(2) 0.5848(6) 0.3065(4) 0.108(2) Uani 1 1 d . . .
H33A H 0.2042 0.5970 0.3399 0.130 Uiso 1 1 calc R . .
C34 C 0.21008(18) 0.6223(5) 0.2623(5) 0.120(3) Uani 1 1 d . . .
H34A H 0.2358 0.6568 0.2645 0.144 Uiso 1 1 calc R . .
C35 C 0.1902(2) 0.6088(4) 0.2134(4) 0.112(3) Uani 1 1 d . . .
H35A H 0.2016 0.6386 0.1824 0.134 Uiso 1 1 calc R . .
C36 C 0.15376(16) 0.5517(4) 0.2099(2) 0.0725(15) Uani 1 1 d . . .
H36A H 0.1413 0.5401 0.1764 0.087 Uiso 1 1 calc R . .
C41 C 0.09511(12) 0.3151(3) 0.28092(17) 0.0433(9) Uani 1 1 d . . .
C42 C 0.09935(15) 0.3094(4) 0.3366(2) 0.0600(12) Uani 1 1 d . . .
H42A H 0.0969 0.3687 0.3573 0.072 Uiso 1 1 calc R . .
C43 C 0.10706(19) 0.2173(4) 0.3615(2) 0.0736(15) Uani 1 1 d . . .
H43A H 0.1102 0.2146 0.3988 0.088 Uiso 1 1 calc R . .
C44 C 0.11013(18) 0.1306(4) 0.3320(3) 0.0814(17) Uani 1 1 d . . .
H44A H 0.1153 0.0685 0.3492 0.098 Uiso 1 1 calc R . .
C45 C 0.10573(16) 0.1332(4) 0.2772(3) 0.0684(14) Uani 1 1 d . . .
H45A H 0.1078 0.0729 0.2574 0.082 Uiso 1 1 calc R . .
C46 C 0.09803(13) 0.2274(3) 0.2504(2) 0.0556(11) Uani 1 1 d . . .
H46A H 0.0950 0.2298 0.2130 0.067 Uiso 1 1 calc R . .
C51 C -0.01506(12) 0.2990(3) 0.32358(16) 0.0386(9) Uani 1 1 d . . .
C52 C -0.02338(15) 0.3539(4) 0.37067(19) 0.0647(13) Uani 1 1 d . . .
H52A H -0.0309 0.4228 0.3685 0.078 Uiso 1 1 calc R . .
C53 C -0.0206(2) 0.3074(6) 0.4203(2) 0.094(2) Uani 1 1 d . . .
H53A H -0.0265 0.3441 0.4517 0.112 Uiso 1 1 calc R . .
C54 C -0.00853(19) 0.2026(5) 0.4232(2) 0.0859(19) Uani 1 1 d . . .
H54A H -0.0075 0.1694 0.4564 0.103 Uiso 1 1 calc R . .
C55 C 0.0014(2) 0.1519(5) 0.3781(3) 0.0853(18) Uani 1 1 d . . .
H55A H 0.0105 0.0842 0.3803 0.102 Uiso 1 1 calc R . .
C56 C -0.00175(17) 0.1988(4) 0.3279(2) 0.0611(13) Uani 1 1 d . . .
H56A H 0.0052 0.1622 0.2969 0.073 Uiso 1 1 calc R . .
C61 C -0.07889(11) 0.3654(3) 0.25008(15) 0.0382(8) Uani 1 1 d . . .
C62 C -0.09999(14) 0.2912(4) 0.22043(19) 0.0549(11) Uani 1 1 d . . .
H62A H -0.0845 0.2404 0.2029 0.066 Uiso 1 1 calc R . .
C63 C -0.14353(16) 0.2912(5) 0.2164(2) 0.0732(15) Uani 1 1 d . . .
H63A H -0.1574 0.2417 0.1959 0.088 Uiso 1 1 calc R . .
C64 C -0.16639(14) 0.3661(5) 0.2433(2) 0.0753(15) Uani 1 1 d . . .
H64A H -0.1958 0.3651 0.2421 0.090 Uiso 1 1 calc R . .
C65 C -0.14606(13) 0.4416(4) 0.2718(2) 0.0620(12) Uani 1 1 d . . .
H65A H -0.1616 0.4932 0.2885 0.074 Uiso 1 1 calc R . .
C66 C -0.10251(12) 0.4410(3) 0.27569(17) 0.0477(10) Uani 1 1 d . . .
H66A H -0.0888 0.4916 0.2956 0.057 Uiso 1 1 calc R . .
C71 C -0.06710(11) 0.5382(3) 0.13965(14) 0.0355(8) Uani 1 1 d . . .
C72 C -0.04944(13) 0.4586(4) 0.11119(19) 0.0588(12) Uani 1 1 d . . .
H72A H -0.0205 0.4464 0.1132 0.071 Uiso 1 1 calc R . .
C73 C -0.07480(17) 0.3963(4) 0.0794(2) 0.0762(16) Uani 1 1 d . . .
H73A H -0.0626 0.3428 0.0600 0.091 Uiso 1 1 calc R . .
C74 C -0.11818(16) 0.4126(4) 0.0762(2) 0.0705(14) Uani 1 1 d . . .
H74A H -0.1350 0.3715 0.0542 0.085 Uiso 1 1 calc R . .
C75 C -0.13557(14) 0.4894(4) 0.1056(2) 0.0690(15) Uani 1 1 d . . .
H75A H -0.1647 0.4999 0.1046 0.083 Uiso 1 1 calc R . .
C76 C -0.11071(13) 0.5516(4) 0.13700(18) 0.0522(11) Uani 1 1 d . . .
H76A H -0.1233 0.6038 0.1569 0.063 Uiso 1 1 calc R . .
C81 C -0.00543(12) 0.7011(3) 0.13262(14) 0.0341(8) Uani 1 1 d . . .
C82 C 0.03063(15) 0.6638(3) 0.10756(18) 0.0534(11) Uani 1 1 d . . .
H82A H 0.0389 0.5963 0.1134 0.064 Uiso 1 1 calc R . .
C83 C 0.05461(18) 0.7260(4) 0.0738(2) 0.0672(14) Uani 1 1 d . . .
H83A H 0.0791 0.7002 0.0579 0.081 Uiso 1 1 calc R . .
C84 C 0.04227(16) 0.8261(3) 0.06372(18) 0.0558(11) Uani 1 1 d . . .
H84A H 0.0580 0.8674 0.0405 0.067 Uiso 1 1 calc R . .
C85 C 0.00685(15) 0.8634(3) 0.08825(18) 0.0541(11) Uani 1 1 d . . .
H85A H -0.0012 0.9310 0.0822 0.065 Uiso 1 1 calc R . .
C86 C -0.01739(14) 0.8021(3) 0.12219(17) 0.0471(10) Uani 1 1 d . . .
H86A H -0.0417 0.8287 0.1380 0.056 Uiso 1 1 calc R . .
P5 P 0.22888(3) 0.30919(7) -0.05484(4) 0.0323(2) Uani 1 1 d . . .
P6 P 0.28767(3) 0.38801(7) 0.06241(4) 0.0325(2) Uani 1 1 d . . .
P7 P 0.27323(3) 0.66365(7) -0.01779(4) 0.0368(2) Uani 1 1 d . . .
P8 P 0.16335(3) 0.58618(7) 0.00028(4) 0.0339(2) Uani 1 1 d . . .
O5 O 0.26719(8) 0.3413(2) -0.08611(11) 0.0411(6) Uani 1 1 d . . .
O6 O 0.31615(8) 0.3232(2) 0.02951(10) 0.0422(6) Uani 1 1 d . . .
O7 O 0.25644(10) 0.7353(2) 0.02344(13) 0.0522(7) Uani 1 1 d . . .
O8 O 0.17416(8) 0.6104(2) 0.05699(10) 0.0425(6) Uani 1 1 d . . .
C5 C 0.21115(10) 0.4049(3) -0.00518(14) 0.0305(7) Uani 1 1 d . . .
C6 C 0.24663(10) 0.4615(3) 0.02791(14) 0.0287(7) Uani 1 1 d . . .
C7 C 0.25108(11) 0.5349(3) -0.02157(15) 0.0329(8) Uani 1 1 d . . .
C8 C 0.20380(10) 0.5105(3) -0.03512(15) 0.0306(7) Uani 1 1 d . . .
H5 H 0.1864(13) 0.376(3) 0.0205(17) 0.050 Uiso 1 1 d . . .
H6 H 0.2322(13) 0.498(3) 0.0559(18) 0.050 Uiso 1 1 d . . .
H7 H 0.2671(13) 0.501(3) -0.0466(17) 0.050 Uiso 1 1 d . . .
H8 H 0.1985(13) 0.512(3) -0.0710(17) 0.050 Uiso 1 1 d . . .
C91 C 0.18464(12) 0.2920(3) -0.10041(16) 0.0387(9) Uani 1 1 d . . .
C92 C 0.19374(17) 0.2931(4) -0.15414(18) 0.0645(13) Uani 1 1 d . . .
H92A H 0.2215 0.3021 -0.1659 0.077 Uiso 1 1 calc R . .
C93 C 0.16070(19) 0.2803(5) -0.1915(2) 0.0797(17) Uani 1 1 d . . .
H93A H 0.1671 0.2812 -0.2282 0.096 Uiso 1 1 calc R . .
C94 C 0.12052(19) 0.2671(4) -0.1766(2) 0.0722(16) Uani 1 1 d . . .
H94A H 0.0993 0.2592 -0.2023 0.087 Uiso 1 1 calc R . .
C95 C 0.11150(17) 0.2656(5) -0.1239(2) 0.0794(17) Uani 1 1 d . . .
H95A H 0.0836 0.2562 -0.1131 0.095 Uiso 1 1 calc R . .
C96 C 0.14271(14) 0.2775(4) -0.08446(19) 0.0630(13) Uani 1 1 d . . .
H96A H 0.1356 0.2759 -0.0480 0.076 Uiso 1 1 calc R . .
C101 C 0.23499(12) 0.1874(3) -0.02112(16) 0.0396(9) Uani 1 1 d . . .
C102 C 0.27195(15) 0.1325(3) -0.0314(2) 0.0551(11) Uani 1 1 d . . .
H10A H 0.2931 0.1611 -0.0529 0.066 Uiso 1 1 calc R . .
C103 C 0.27717(19) 0.0360(4) -0.0100(2) 0.0737(15) Uani 1 1 d . . .
H10B H 0.3018 -0.0006 -0.0172 0.088 Uiso 1 1 calc R . .
C104 C 0.2473(2) -0.0058(4) 0.0212(2) 0.0778(17) Uani 1 1 d . . .
H10C H 0.2512 -0.0716 0.0348 0.093 Uiso 1 1 calc R . .
C105 C 0.2107(2) 0.0474(4) 0.0333(2) 0.0756(16) Uani 1 1 d . . .
H10D H 0.1904 0.0186 0.0559 0.091 Uiso 1 1 calc R . .
C106 C 0.20453(15) 0.1452(3) 0.01123(19) 0.0539(11) Uani 1 1 d . . .
H10E H 0.1798 0.1813 0.0185 0.065 Uiso 1 1 calc R . .
C111 C 0.25484(11) 0.3132(3) 0.10811(15) 0.0370(8) Uani 1 1 d . . .
C112 C 0.21820(15) 0.3514(3) 0.13284(19) 0.0572(12) Uani 1 1 d . . .
H11A H 0.2106 0.4198 0.1280 0.069 Uiso 1 1 calc R . .
C113 C 0.19348(18) 0.2884(4) 0.1641(2) 0.0707(15) Uani 1 1 d . . .
H11B H 0.1689 0.3140 0.1798 0.085 Uiso 1 1 calc R . .
C114 C 0.20470(17) 0.1888(4) 0.17242(19) 0.0601(12) Uani 1 1 d . . .
H11C H 0.1879 0.1469 0.1939 0.072 Uiso 1 1 calc R . .
C115 C 0.23984(17) 0.1512(3) 0.14971(19) 0.0573(12) Uani 1 1 d . . .
H11D H 0.2473 0.0831 0.1558 0.069 Uiso 1 1 calc R . .
C116 C 0.26567(14) 0.2126(3) 0.11692(18) 0.0460(10) Uani 1 1 d . . .
H11E H 0.2900 0.1854 0.1012 0.055 Uiso 1 1 calc R . .
C121 C 0.31738(11) 0.4768(3) 0.10465(15) 0.0395(8) Uani 1 1 d . . .
C122 C 0.30005(15) 0.5585(4) 0.1322(2) 0.0634(13) Uani 1 1 d . . .
H12B H 0.2715 0.5741 0.1280 0.076 Uiso 1 1 calc R . .
C123 C 0.32499(18) 0.6173(4) 0.1659(2) 0.0763(15) Uani 1 1 d . . .
H12C H 0.3133 0.6732 0.1838 0.092 Uiso 1 1 calc R . .
C124 C 0.36680(17) 0.5939(4) 0.1731(2) 0.0733(15) Uani 1 1 d . . .
H12D H 0.3834 0.6329 0.1963 0.088 Uiso 1 1 calc R . .
C125 C 0.38384(16) 0.5134(4) 0.1461(2) 0.0679(14) Uani 1 1 d . . .
H12E H 0.4123 0.4976 0.1510 0.081 Uiso 1 1 calc R . .
C126 C 0.35972(12) 0.4545(4) 0.11160(19) 0.0517(11) Uani 1 1 d . . .
H12F H 0.3719 0.4000 0.0931 0.062 Uiso 1 1 calc R . .
C131 C 0.32970(12) 0.6396(3) -0.01003(16) 0.0476(10) Uani 1 1 d . . .
C132 C 0.35234(15) 0.7130(4) 0.0185(2) 0.0684(14) Uani 1 1 d . . .
H13B H 0.3389 0.7697 0.0335 0.082 Uiso 1 1 calc R . .
C133 C 0.39631(19) 0.6991(6) 0.0242(3) 0.0878(19) Uani 1 1 d . . .
H13C H 0.4123 0.7487 0.0419 0.105 Uiso 1 1 calc R . .
C134 C 0.41593(16) 0.6128(6) 0.0041(2) 0.0813(17) Uani 1 1 d . . .
H13D H 0.4448 0.6029 0.0096 0.098 Uiso 1 1 calc R . .
C135 C 0.39315(14) 0.5426(5) -0.0237(2) 0.0697(14) Uani 1 1 d . . .
H13E H 0.4068 0.4858 -0.0383 0.084 Uiso 1 1 calc R . .
C136 C 0.35036(12) 0.5538(4) -0.03064(18) 0.0523(11) Uani 1 1 d . . .
H13F H 0.3351 0.5039 -0.0492 0.063 Uiso 1 1 calc R . .
C141 C 0.26679(12) 0.7114(3) -0.08624(18) 0.0454(10) Uani 1 1 d . . .
C142 C 0.27801(18) 0.6556(5) -0.13121(19) 0.0732(15) Uani 1 1 d . . .
H14B H 0.2882 0.5890 -0.1276 0.088 Uiso 1 1 calc R . .
C143 C 0.2740(2) 0.6993(6) -0.1819(2) 0.098(2) Uani 1 1 d . . .
H14C H 0.2817 0.6614 -0.2122 0.118 Uiso 1 1 calc R . .
C144 C 0.2596(2) 0.7935(6) -0.1884(3) 0.0872(19) Uani 1 1 d . . .
H14D H 0.2575 0.8213 -0.2229 0.105 Uiso 1 1 calc R . .
C145 C 0.2477(2) 0.8509(5) -0.1441(3) 0.093(2) Uani 1 1 d . . .
H14E H 0.2374 0.9172 -0.1488 0.112 Uiso 1 1 calc R . .
C146 C 0.25097(18) 0.8094(4) -0.0926(2) 0.0696(14) Uani 1 1 d . . .
H14F H 0.2426 0.8473 -0.0627 0.084 Uiso 1 1 calc R . .
C151 C 0.15321(11) 0.6976(3) -0.04117(17) 0.0408(9) Uani 1 1 d . . .
C152 C 0.14742(15) 0.6924(3) -0.09693(18) 0.0531(11) Uani 1 1 d . . .
H15B H 0.1507 0.6299 -0.1146 0.064 Uiso 1 1 calc R . .
C153 C 0.13693(19) 0.7788(4) -0.1261(2) 0.0732(15) Uani 1 1 d . . .
H15C H 0.1331 0.7747 -0.1633 0.088 Uiso 1 1 calc R . .
C154 C 0.13220(19) 0.8715(4) -0.0998(3) 0.0830(17) Uani 1 1 d . . .
H15D H 0.1245 0.9298 -0.1191 0.100 Uiso 1 1 calc R . .
C155 C 0.13886(19) 0.8774(4) -0.0449(3) 0.0790(17) Uani 1 1 d . . .
H15E H 0.1364 0.9403 -0.0275 0.095 Uiso 1 1 calc R . .
C156 C 0.14916(14) 0.7913(3) -0.0154(2) 0.0545(11) Uani 1 1 d . . .
H15F H 0.1534 0.7961 0.0217 0.065 Uiso 1 1 calc R . .
C161 C 0.11574(10) 0.5076(3) -0.00161(15) 0.0367(8) Uani 1 1 d . . .
C162 C 0.09187(13) 0.4877(4) -0.04729(18) 0.0542(11) Uani 1 1 d . . .
H16B H 0.1004 0.5130 -0.0807 0.065 Uiso 1 1 calc R . .
C163 C 0.05510(14) 0.4296(4) -0.0431(2) 0.0622(13) Uani 1 1 d . . .
H16C H 0.0383 0.4184 -0.0734 0.075 Uiso 1 1 calc R . .
C164 C 0.04364(13) 0.3892(3) 0.0052(2) 0.0583(12) Uani 1 1 d . . .
H16D H 0.0194 0.3491 0.0075 0.070 Uiso 1 1 calc R . .
C165 C 0.06682(14) 0.4062(3) 0.0500(2) 0.0544(11) Uani 1 1 d . . .
H16E H 0.0584 0.3780 0.0828 0.065 Uiso 1 1 calc R . .
C166 C 0.10286(13) 0.4650(3) 0.04761(16) 0.0469(9) Uani 1 1 d . . .
H16F H 0.1187 0.4765 0.0787 0.056 Uiso 1 1 calc R . .
C201 C 0.5613(2) 0.3636(4) 0.0646(3) 0.123(3) Uani 1 1 d G . .
C202 C 0.5296(3) 0.3338(4) 0.1003(2) 0.148(4) Uani 1 1 d G . .
C203 C 0.4875(2) 0.3340(4) 0.0837(3) 0.152(4) Uani 1 1 d G . .
C204 C 0.4771(2) 0.3638(4) 0.0315(4) 0.159(5) Uani 1 1 d G . .
C205 C 0.5088(4) 0.3936(4) -0.0042(3) 0.224(8) Uani 1 1 d G . .
C206 C 0.5509(3) 0.3935(4) 0.0123(3) 0.169(5) Uiso 1 1 d G . .
H20D H 0.5300 0.3143 0.1361 0.203 Uiso 1 1 calc G . .
H20E H 0.4643 0.3158 0.1065 0.203 Uiso 1 1 d G . .
H20F H 0.4573 0.3587 0.0219 0.203 Uiso 1 1 d G . .
H20G H 0.4997 0.4161 -0.0400 0.203 Uiso 1 1 d G . .
H20H H 0.5675 0.4136 -0.0106 0.203 Uiso 1 1 d G . .
C207 C 0.5959(4) 0.3609(11) 0.0870(7) 0.233(7) Uani 1 1 d . . .
H20A H 0.5939 0.3207 0.1194 0.350 Uiso 1 1 calc R . .
H20B H 0.6047 0.4293 0.0960 0.350 Uiso 1 1 calc R . .
H20C H 0.6164 0.3304 0.0632 0.350 Uiso 1 1 calc R . .
C301 C 0.1870(2) 0.8653(5) 0.1715(3) 0.096(2) Uani 1 1 d . . .
C302 C 0.1962(4) 0.9074(5) 0.2214(3) 0.134(4) Uani 1 1 d . . .
H30D H 0.1749 0.9272 0.2451 0.160 Uiso 1 1 calc R . .
C303 C 0.2419(4) 0.9196(6) 0.2356(4) 0.145(4) Uani 1 1 d . . .
H30E H 0.2512 0.9488 0.2678 0.175 Uiso 1 1 calc R . .
C304 C 0.2679(3) 0.8849(6) 0.1981(4) 0.114(3) Uani 1 1 d . . .
H30F H 0.2966 0.8911 0.2059 0.137 Uiso 1 1 calc R . .
C305 C 0.2590(3) 0.8428(5) 0.1514(3) 0.0933(19) Uani 1 1 d . . .
H30G H 0.2804 0.8217 0.1281 0.112 Uiso 1 1 calc R . .
C306 C 0.2189(2) 0.8315(5) 0.1385(3) 0.0893(18) Uani 1 1 d . . .
H30H H 0.2120 0.7998 0.1060 0.107 Uiso 1 1 calc R . .
C307 C 0.1439(3) 0.8466(10) 0.1524(5) 0.177(5) Uani 1 1 d . . .
H30A H 0.1410 0.8721 0.1162 0.265 Uiso 1 1 calc R . .
H30B H 0.1242 0.8812 0.1756 0.265 Uiso 1 1 calc R . .
H30C H 0.1383 0.7743 0.1528 0.265 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C11 113.87(17) . . ?
O1 P1 C21 110.45(17) . . ?
C11 P1 C21 104.92(18) . . ?
O1 P1 C1 113.20(15) . . ?
C11 P1 C1 108.88(17) . . ?
C21 P1 C1 104.82(17) . . ?
O2 P2 C41 113.43(18) . . ?
O2 P2 C31 110.13(19) . . ?
C41 P2 C31 107.19(18) . . ?
O2 P2 C2 113.29(15) . . ?
C41 P2 C2 107.50(17) . . ?
C31 P2 C2 104.77(17) . . ?
O3 P3 C51 112.98(17) . . ?
O3 P3 C61 111.82(18) . . ?
C51 P3 C61 103.91(17) . . ?
O3 P3 C3 118.21(17) . . ?
C51 P3 C3 103.31(17) . . ?
C61 P3 C3 105.27(16) . . ?
O4 P4 C71 111.74(16) . . ?
O4 P4 C81 113.11(16) . . ?
C71 P4 C81 105.85(17) . . ?
O4 P4 C4 117.07(16) . . ?
C71 P4 C4 107.50(16) . . ?
C81 P4 C4 100.47(16) . . ?
C2 C1 C4 86.5(2) . . ?
C2 C1 P1 108.4(2) . . ?
C4 C1 P1 117.6(2) . . ?
C1 C2 C3 87.4(2) . . ?
C1 C2 P2 108.9(2) . . ?
C3 C2 P2 118.0(2) . . ?
C4 C3 C2 87.5(2) . . ?
C4 C3 P3 124.2(2) . . ?
C2 C3 P3 123.5(2) . . ?
C3 C4 C1 86.7(2) . . ?
C3 C4 P4 127.4(2) . . ?
C1 C4 P4 121.8(2) . . ?
C12 C11 C16 119.6(4) . . ?
C12 C11 P1 123.6(3) . . ?
C16 C11 P1 116.7(3) . . ?
C11 C12 C13 120.5(5) . . ?
C14 C13 C12 119.7(5) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 121.2(5) . . ?
C15 C16 C11 118.7(5) . . ?
C26 C21 C22 117.5(4) . . ?
C26 C21 P1 125.1(4) . . ?
C22 C21 P1 117.3(3) . . ?
C21 C22 C23 120.3(5) . . ?
C24 C23 C22 120.6(6) . . ?
C25 C24 C23 119.4(5) . . ?
C24 C25 C26 120.6(6) . . ?
C21 C26 C25 121.5(6) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 P2 125.0(4) . . ?
C36 C31 P2 115.4(4) . . ?
C31 C32 C33 118.2(6) . . ?
C34 C33 C32 122.8(7) . . ?
C33 C34 C35 118.5(6) . . ?
C36 C35 C34 120.4(7) . . ?
C35 C36 C31 120.4(7) . . ?
C46 C41 C42 119.8(4) . . ?
C46 C41 P2 116.8(3) . . ?
C42 C41 P2 123.3(3) . . ?
C43 C42 C41 120.7(5) . . ?
C44 C43 C42 120.2(5) . . ?
C43 C44 C45 120.7(5) . . ?
C44 C45 C46 120.4(5) . . ?
C41 C46 C45 118.3(5) . . ?
C56 C51 C52 118.8(4) . . ?
C56 C51 P3 117.7(3) . . ?
C52 C51 P3 123.5(3) . . ?
C53 C52 C51 120.7(5) . . ?
C52 C53 C54 119.1(5) . . ?
C55 C54 C53 119.8(5) . . ?
C54 C55 C56 120.9(5) . . ?
C51 C56 C55 120.5(5) . . ?
C62 C61 C66 118.6(4) . . ?
C62 C61 P3 116.9(3) . . ?
C66 C61 P3 124.3(3) . . ?
C63 C62 C61 121.2(5) . . ?
C62 C63 C64 119.0(5) . . ?
C65 C64 C63 120.7(4) . . ?
C64 C65 C66 119.9(5) . . ?
C65 C66 C61 120.5(4) . . ?
C72 C71 C76 118.3(4) . . ?
C72 C71 P4 124.1(3) . . ?
C76 C71 P4 117.6(3) . . ?
C71 C72 C73 120.0(4) . . ?
C72 C73 C74 120.9(5) . . ?
C75 C74 C73 118.9(4) . . ?
C74 C75 C76 120.7(4) . . ?
C75 C76 C71 121.3(4) . . ?
C82 C81 C86 118.1(4) . . ?
C82 C81 P4 124.0(3) . . ?
C86 C81 P4 117.8(3) . . ?
C81 C82 C83 120.9(4) . . ?
C84 C83 C82 120.3(5) . . ?
C85 C84 C83 119.1(4) . . ?
C84 C85 C86 121.1(4) . . ?
C85 C86 C81 120.4(4) . . ?
O5 P5 C101 113.51(17) . . ?
O5 P5 C91 109.65(17) . . ?
C101 P5 C91 105.20(17) . . ?
O5 P5 C5 113.75(15) . . ?
C101 P5 C5 108.67(17) . . ?
C91 P5 C5 105.41(16) . . ?
O6 P6 C111 112.53(17) . . ?
O6 P6 C121 111.49(16) . . ?
C111 P6 C121 106.12(17) . . ?
O6 P6 C6 118.31(16) . . ?
C111 P6 C6 99.66(17) . . ?
C121 P6 C6 107.53(17) . . ?
O7 P7 C141 112.71(19) . . ?
O7 P7 C131 112.73(19) . . ?
C141 P7 C131 105.50(18) . . ?
O7 P7 C7 118.63(17) . . ?
C141 P7 C7 103.02(18) . . ?
C131 P7 C7 102.88(18) . . ?
O8 P8 C151 114.09(17) . . ?
O8 P8 C161 109.60(16) . . ?
C151 P8 C161 106.93(17) . . ?
O8 P8 C8 114.04(16) . . ?
C151 P8 C8 106.51(17) . . ?
C161 P8 C8 105.07(16) . . ?
C6 C5 C8 86.6(2) . . ?
C6 C5 P5 116.7(2) . . ?
C8 C5 P5 108.8(2) . . ?
C7 C6 C5 86.7(2) . . ?
C7 C6 P6 128.7(2) . . ?
C5 C6 P6 120.3(2) . . ?
C6 C7 C8 87.6(2) . . ?
C6 C7 P7 124.0(3) . . ?
C8 C7 P7 124.4(2) . . ?
C7 C8 C5 86.3(2) . . ?
C7 C8 P8 116.9(2) . . ?
C5 C8 P8 110.3(2) . . ?
C92 C91 C96 118.6(4) . . ?
C92 C91 P5 116.4(3) . . ?
C96 C91 P5 125.0(3) . . ?
C91 C92 C93 119.0(5) . . ?
C94 C93 C92 122.8(5) . . ?
C93 C94 C95 118.3(5) . . ?
C94 C95 C96 122.1(5) . . ?
C91 C96 C95 119.2(4) . . ?
C106 C101 C102 119.3(4) . . ?
C106 C101 P5 123.4(3) . . ?
C102 C101 P5 117.2(3) . . ?
C103 C102 C101 120.0(5) . . ?
C104 C103 C102 120.8(5) . . ?
C103 C104 C105 120.9(5) . . ?
C104 C105 C106 119.1(5) . . ?
C101 C106 C105 119.9(5) . . ?
C116 C111 C112 118.5(4) . . ?
C116 C111 P6 118.0(3) . . ?
C112 C111 P6 123.5(3) . . ?
C113 C112 C111 120.2(4) . . ?
C114 C113 C112 120.5(5) . . ?
C115 C114 C113 120.2(4) . . ?
C114 C115 C116 121.1(4) . . ?
C111 C116 C115 119.5(4) . . ?
C122 C121 C126 119.1(4) . . ?
C122 C121 P6 124.8(3) . . ?
C126 C121 P6 115.9(3) . . ?
C121 C122 C123 120.1(4) . . ?
C124 C123 C122 120.4(5) . . ?
C125 C124 C123 119.5(4) . . ?
C124 C125 C126 121.1(5) . . ?
C125 C126 C121 119.7(4) . . ?
C132 C131 C136 119.9(4) . . ?
C132 C131 P7 116.1(4) . . ?
C136 C131 P7 124.0(3) . . ?
C131 C132 C133 118.1(6) . . ?
C134 C133 C132 120.8(5) . . ?
C135 C134 C133 119.8(5) . . ?
C134 C135 C136 121.1(6) . . ?
C135 C136 C131 120.1(5) . . ?
C142 C141 C146 119.3(4) . . ?
C142 C141 P7 123.0(3) . . ?
C146 C141 P7 117.7(4) . . ?
C141 C142 C143 119.5(5) . . ?
C144 C143 C142 121.7(6) . . ?
C143 C144 C145 120.1(6) . . ?
C144 C145 C146 119.8(6) . . ?
C141 C146 C145 119.5(6) . . ?
C156 C151 C152 119.1(4) . . ?
C156 C151 P8 117.7(3) . . ?
C152 C151 P8 123.1(3) . . ?
C153 C152 C151 120.7(5) . . ?
C152 C153 C154 119.6(5) . . ?
C155 C154 C153 119.8(5) . . ?
C154 C155 C156 120.9(5) . . ?
C155 C156 C151 119.8(5) . . ?
C162 C161 C166 118.6(3) . . ?
C162 C161 P8 125.2(3) . . ?
C166 C161 P8 116.2(3) . . ?
C161 C162 C163 119.7(4) . . ?
C164 C163 C162 120.1(4) . . ?
C165 C164 C163 121.1(4) . . ?
C164 C165 C166 120.5(4) . . ?
C165 C166 C161 120.0(4) . . ?
C207 C201 C202 110.2(11) . . ?
C207 C201 C206 129.8(11) . . ?
C202 C201 C206 120.0 . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C306 C301 C302 120.4(8) . . ?
C306 C301 C307 115.9(8) . . ?
C302 C301 C307 123.5(8) . . ?
C301 C302 C303 117.1(8) . . ?
C304 C303 C302 113.5(9) . . ?
C305 C304 C303 129.2(10) . . ?
C304 C305 C306 117.9(8) . . ?
C305 C306 C301 121.8(7) . . ?
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
P1 O1 1.485(3) . ?
P1 C11 1.812(4) . ?
P1 C21 1.813(4) . ?
P1 C1 1.831(4) . ?
P2 O2 1.482(3) . ?
P2 C41 1.811(4) . ?
P2 C31 1.825(4) . ?
P2 C2 1.848(3) . ?
P3 O3 1.480(3) . ?
P3 C51 1.805(4) . ?
P3 C61 1.814(4) . ?
P3 C3 1.819(3) . ?
P4 O4 1.481(3) . ?
P4 C71 1.808(4) . ?
P4 C81 1.810(4) . ?
P4 C4 1.812(3) . ?
C1 C2 1.561(5) . ?
C1 C4 1.587(5) . ?
C2 C3 1.561(5) . ?
C3 C4 1.558(5) . ?
C11 C12 1.370(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.372(8) . ?
C14 C15 1.354(8) . ?
C15 C16 1.387(7) . ?
C21 C26 1.365(7) . ?
C21 C22 1.373(6) . ?
C22 C23 1.397(8) . ?
C23 C24 1.352(9) . ?
C24 C25 1.340(8) . ?
C25 C26 1.383(7) . ?
C31 C32 1.367(7) . ?
C31 C36 1.378(7) . ?
C32 C33 1.398(8) . ?
C33 C34 1.333(11) . ?
C34 C35 1.375(12) . ?
C35 C36 1.374(8) . ?
C41 C46 1.373(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.371(7) . ?
C43 C44 1.349(8) . ?
C44 C45 1.363(8) . ?
C45 C46 1.417(7) . ?
C51 C56 1.377(6) . ?
C51 C52 1.393(6) . ?
C52 C53 1.374(7) . ?
C53 C54 1.419(9) . ?
C54 C55 1.335(9) . ?
C55 C56 1.389(7) . ?
C61 C62 1.385(6) . ?
C61 C66 1.389(6) . ?
C62 C63 1.379(6) . ?
C63 C64 1.385(8) . ?
C64 C65 1.370(7) . ?
C65 C66 1.379(6) . ?
C71 C72 1.373(6) . ?
C71 C76 1.390(5) . ?
C72 C73 1.385(6) . ?
C73 C74 1.388(7) . ?
C74 C75 1.354(7) . ?
C75 C76 1.370(6) . ?
C81 C82 1.385(6) . ?
C81 C86 1.394(5) . ?
C82 C83 1.389(6) . ?
C83 C84 1.384(7) . ?
C84 C85 1.362(7) . ?
C85 C86 1.389(6) . ?
P5 O5 1.496(3) . ?
P5 C101 1.803(4) . ?
P5 C91 1.810(4) . ?
P5 C5 1.838(4) . ?
P6 O6 1.478(3) . ?
P6 C111 1.818(4) . ?
P6 C121 1.820(4) . ?
P6 C6 1.824(3) . ?
P7 O7 1.482(3) . ?
P7 C141 1.817(4) . ?
P7 C131 1.820(4) . ?
P7 C7 1.821(4) . ?
P8 O8 1.479(3) . ?
P8 C151 1.807(4) . ?
P8 C161 1.820(4) . ?
P8 C8 1.836(3) . ?
C5 C6 1.572(5) . ?
C5 C8 1.581(5) . ?
C6 C7 1.561(5) . ?
C7 C8 1.563(5) . ?
C91 C92 1.361(6) . ?
C91 C96 1.394(6) . ?
C92 C93 1.404(7) . ?
C93 C94 1.332(8) . ?
C94 C95 1.337(8) . ?
C95 C96 1.395(7) . ?
C101 C106 1.367(6) . ?
C101 C102 1.393(6) . ?
C102 C103 1.376(7) . ?
C103 C104 1.334(8) . ?
C104 C105 1.382(8) . ?
C105 C106 1.401(7) . ?
C111 C116 1.372(6) . ?
C111 C112 1.401(6) . ?
C112 C113 1.372(6) . ?
C113 C114 1.362(7) . ?
C114 C115 1.337(7) . ?
C115 C116 1.402(6) . ?
C121 C122 1.378(6) . ?
C121 C126 1.379(5) . ?
C122 C123 1.380(6) . ?
C123 C124 1.367(7) . ?
C124 C125 1.355(8) . ?
C125 C126 1.378(6) . ?
C131 C132 1.388(6) . ?
C131 C136 1.392(6) . ?
C132 C133 1.407(8) . ?
C133 C134 1.377(9) . ?
C134 C135 1.352(8) . ?
C135 C136 1.370(6) . ?
C141 C142 1.376(7) . ?
C141 C146 1.380(6) . ?
C142 C143 1.384(7) . ?
C143 C144 1.319(9) . ?
C144 C145 1.379(9) . ?
C145 C146 1.388(8) . ?
C151 C156 1.383(6) . ?
C151 C152 1.394(6) . ?
C152 C153 1.378(6) . ?
C153 C154 1.381(8) . ?
C154 C155 1.377(9) . ?
C155 C156 1.378(7) . ?
C161 C162 1.384(5) . ?
C161 C166 1.399(5) . ?
C162 C163 1.390(6) . ?
C163 C164 1.355(7) . ?
C164 C165 1.346(7) . ?
C165 C166 1.373(6) . ?
C201 C207 1.229(13) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C301 C306 1.370(8) . ?
C301 C302 1.382(10) . ?
C301 C307 1.461(12) . ?
C302 C303 1.493(13) . ?
C303 C304 1.319(13) . ?
C304 C305 1.309(10) . ?
C305 C306 1.315(9) . ?
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
O1 P1 C1 C2 -49.3(3) . . . . ?
C11 P1 C1 C2 -177.0(2) . . . . ?
C21 P1 C1 C2 71.1(3) . . . . ?
O1 P1 C1 C4 46.5(3) . . . . ?
C11 P1 C1 C4 -81.3(3) . . . . ?
C21 P1 C1 C4 166.9(3) . . . . ?
C4 C1 C2 C3 -25.6(2) . . . . ?
P1 C1 C2 C3 92.4(2) . . . . ?
C4 C1 C2 P2 93.2(2) . . . . ?
P1 C1 C2 P2 -148.87(17) . . . . ?
O2 P2 C2 C1 -55.8(3) . . . . ?
C41 P2 C2 C1 178.1(2) . . . . ?
C31 P2 C2 C1 64.3(3) . . . . ?
O2 P2 C2 C3 41.6(3) . . . . ?
C41 P2 C2 C3 -84.6(3) . . . . ?
C31 P2 C2 C3 161.6(3) . . . . ?
C1 C2 C3 C4 26.0(2) . . . . ?
P2 C2 C3 C4 -84.0(3) . . . . ?
C1 C2 C3 P3 156.2(3) . . . . ?
P2 C2 C3 P3 46.2(4) . . . . ?
O3 P3 C3 C4 48.1(3) . . . . ?
C51 P3 C3 C4 173.7(3) . . . . ?
C61 P3 C3 C4 -77.6(3) . . . . ?
O3 P3 C3 C2 -64.7(3) . . . . ?
C51 P3 C3 C2 60.9(3) . . . . ?
C61 P3 C3 C2 169.6(3) . . . . ?
C2 C3 C4 C1 -25.6(2) . . . . ?
P3 C3 C4 C1 -155.3(3) . . . . ?
C2 C3 C4 P4 -154.0(3) . . . . ?
P3 C3 C4 P4 76.4(4) . . . . ?
C2 C1 C4 C3 25.6(2) . . . . ?
P1 C1 C4 C3 -83.3(3) . . . . ?
C2 C1 C4 P4 158.5(3) . . . . ?
P1 C1 C4 P4 49.6(4) . . . . ?
O4 P4 C4 C3 54.1(4) . . . . ?
C71 P4 C4 C3 -72.6(3) . . . . ?
C81 P4 C4 C3 177.0(3) . . . . ?
O4 P4 C4 C1 -58.8(3) . . . . ?
C71 P4 C4 C1 174.5(3) . . . . ?
C81 P4 C4 C1 64.1(3) . . . . ?
O1 P1 C11 C12 -171.0(3) . . . . ?
C21 P1 C11 C12 68.1(4) . . . . ?
C1 P1 C11 C12 -43.7(4) . . . . ?
O1 P1 C11 C16 12.0(4) . . . . ?
C21 P1 C11 C16 -108.8(3) . . . . ?
C1 P1 C11 C16 139.4(3) . . . . ?
C16 C11 C12 C13 1.0(6) . . . . ?
P1 C11 C12 C13 -175.8(3) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C14 C15 C16 C11 -2.1(8) . . . . ?
C12 C11 C16 C15 0.9(6) . . . . ?
P1 C11 C16 C15 178.0(4) . . . . ?
O1 P1 C21 C26 -172.8(5) . . . . ?
C11 P1 C21 C26 -49.7(5) . . . . ?
C1 P1 C21 C26 64.9(5) . . . . ?
O1 P1 C21 C22 2.9(4) . . . . ?
C11 P1 C21 C22 126.0(4) . . . . ?
C1 P1 C21 C22 -119.3(4) . . . . ?
C26 C21 C22 C23 1.2(9) . . . . ?
P1 C21 C22 C23 -174.9(5) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?
C22 C23 C24 C25 -4.1(10) . . . . ?
C23 C24 C25 C26 4.1(10) . . . . ?
C22 C21 C26 C25 -1.2(9) . . . . ?
P1 C21 C26 C25 174.6(5) . . . . ?
C24 C25 C26 C21 -1.5(11) . . . . ?
O2 P2 C31 C32 -171.5(4) . . . . ?
C41 P2 C31 C32 -47.7(5) . . . . ?
C2 P2 C31 C32 66.3(5) . . . . ?
O2 P2 C31 C36 6.3(4) . . . . ?
C41 P2 C31 C36 130.2(3) . . . . ?
C2 P2 C31 C36 -115.8(3) . . . . ?
C36 C31 C32 C33 -0.8(8) . . . . ?
P2 C31 C32 C33 177.0(5) . . . . ?
C31 C32 C33 C34 -0.7(10) . . . . ?
C32 C33 C34 C35 3.3(11) . . . . ?
C33 C34 C35 C36 -4.5(11) . . . . ?
C34 C35 C36 C31 3.2(9) . . . . ?
C32 C31 C36 C35 -0.5(7) . . . . ?
P2 C31 C36 C35 -178.5(4) . . . . ?
O2 P2 C41 C46 7.4(4) . . . . ?
C31 P2 C41 C46 -114.3(3) . . . . ?
C2 P2 C41 C46 133.5(3) . . . . ?
O2 P2 C41 C42 -175.2(4) . . . . ?
C31 P2 C41 C42 63.0(4) . . . . ?
C2 P2 C41 C42 -49.2(4) . . . . ?
C46 C41 C42 C43 1.0(7) . . . . ?
P2 C41 C42 C43 -176.3(4) . . . . ?
C41 C42 C43 C44 -0.8(9) . . . . ?
C42 C43 C44 C45 0.1(9) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C42 C41 C46 C45 -0.5(6) . . . . ?
P2 C41 C46 C45 176.9(3) . . . . ?
C44 C45 C46 C41 -0.1(7) . . . . ?
O3 P3 C51 C56 -11.3(4) . . . . ?
C61 P3 C51 C56 110.1(4) . . . . ?
C3 P3 C51 C56 -140.2(3) . . . . ?
O3 P3 C51 C52 170.2(4) . . . . ?
C61 P3 C51 C52 -68.4(4) . . . . ?
C3 P3 C51 C52 41.3(4) . . . . ?
C56 C51 C52 C53 -3.5(7) . . . . ?
P3 C51 C52 C53 175.0(5) . . . . ?
C51 C52 C53 C54 0.8(9) . . . . ?
C52 C53 C54 C55 2.4(10) . . . . ?
C53 C54 C55 C56 -2.9(10) . . . . ?
C52 C51 C56 C55 3.0(7) . . . . ?
P3 C51 C56 C55 -175.5(4) . . . . ?
C54 C55 C56 C51 0.2(9) . . . . ?
O3 P3 C61 C62 20.7(4) . . . . ?
C51 P3 C61 C62 -101.5(3) . . . . ?
C3 P3 C61 C62 150.2(3) . . . . ?
O3 P3 C61 C66 -164.0(3) . . . . ?
C51 P3 C61 C66 73.9(4) . . . . ?
C3 P3 C61 C66 -34.4(4) . . . . ?
C66 C61 C62 C63 -0.4(6) . . . . ?
P3 C61 C62 C63 175.3(4) . . . . ?
C61 C62 C63 C64 -1.1(8) . . . . ?
C62 C63 C64 C65 2.6(8) . . . . ?
C63 C64 C65 C66 -2.7(8) . . . . ?
C64 C65 C66 C61 1.2(7) . . . . ?
C62 C61 C66 C65 0.3(6) . . . . ?
P3 C61 C66 C65 -175.0(3) . . . . ?
O4 P4 C71 C72 -169.6(4) . . . . ?
C81 P4 C71 C72 66.9(4) . . . . ?
C4 P4 C71 C72 -39.8(4) . . . . ?
O4 P4 C71 C76 11.2(4) . . . . ?
C81 P4 C71 C76 -112.3(3) . . . . ?
C4 P4 C71 C76 141.0(3) . . . . ?
C76 C71 C72 C73 2.2(7) . . . . ?
P4 C71 C72 C73 -177.0(4) . . . . ?
C71 C72 C73 C74 -0.6(9) . . . . ?
C72 C73 C74 C75 -1.4(9) . . . . ?
C73 C74 C75 C76 1.6(9) . . . . ?
C74 C75 C76 C71 0.0(8) . . . . ?
C72 C71 C76 C75 -2.0(7) . . . . ?
P4 C71 C76 C75 177.3(4) . . . . ?
O4 P4 C81 C82 161.6(3) . . . . ?
C71 P4 C81 C82 -75.7(4) . . . . ?
C4 P4 C81 C82 36.0(4) . . . . ?
O4 P4 C81 C86 -16.2(4) . . . . ?
C71 P4 C81 C86 106.5(3) . . . . ?
C4 P4 C81 C86 -141.8(3) . . . . ?
C86 C81 C82 C83 1.2(7) . . . . ?
P4 C81 C82 C83 -176.6(4) . . . . ?
C81 C82 C83 C84 -1.3(8) . . . . ?
C82 C83 C84 C85 1.4(8) . . . . ?
C83 C84 C85 C86 -1.3(7) . . . . ?
C84 C85 C86 C81 1.1(7) . . . . ?
C82 C81 C86 C85 -1.1(6) . . . . ?
P4 C81 C86 C85 176.9(3) . . . . ?
O5 P5 C5 C6 -40.8(3) . . . . ?
C101 P5 C5 C6 86.7(3) . . . . ?
C91 P5 C5 C6 -160.9(3) . . . . ?
O5 P5 C5 C8 55.0(3) . . . . ?
C101 P5 C5 C8 -177.5(2) . . . . ?
C91 P5 C5 C8 -65.2(3) . . . . ?
C8 C5 C6 C7 -26.5(2) . . . . ?
P5 C5 C6 C7 82.9(3) . . . . ?
C8 C5 C6 P6 -160.3(3) . . . . ?
P5 C5 C6 P6 -50.9(4) . . . . ?
O6 P6 C6 C7 -50.9(4) . . . . ?
C111 P6 C6 C7 -173.1(3) . . . . ?
C121 P6 C6 C7 76.5(3) . . . . ?
O6 P6 C6 C5 61.7(3) . . . . ?
C111 P6 C6 C5 -60.5(3) . . . . ?
C121 P6 C6 C5 -171.0(3) . . . . ?
C5 C6 C7 C8 26.8(2) . . . . ?
P6 C6 C7 C8 153.7(3) . . . . ?
C5 C6 C7 P7 157.6(3) . . . . ?
P6 C6 C7 P7 -75.4(4) . . . . ?
O7 P7 C7 C6 -51.4(4) . . . . ?
C141 P7 C7 C6 -176.6(3) . . . . ?
C131 P7 C7 C6 73.8(3) . . . . ?
O7 P7 C7 C8 62.3(4) . . . . ?
C141 P7 C7 C8 -63.0(3) . . . . ?
C131 P7 C7 C8 -172.5(3) . . . . ?
C6 C7 C8 C5 -26.6(2) . . . . ?
P7 C7 C8 C5 -157.2(3) . . . . ?
C6 C7 C8 P8 84.3(3) . . . . ?
P7 C7 C8 P8 -46.3(4) . . . . ?
C6 C5 C8 C7 26.4(2) . . . . ?
P5 C5 C8 C7 -90.7(2) . . . . ?
C6 C5 C8 P8 -91.0(2) . . . . ?
P5 C5 C8 P8 151.94(17) . . . . ?
O8 P8 C8 C7 -36.8(3) . . . . ?
C151 P8 C8 C7 90.0(3) . . . . ?
C161 P8 C8 C7 -156.8(3) . . . . ?
O8 P8 C8 C5 59.6(3) . . . . ?
C151 P8 C8 C5 -173.7(2) . . . . ?
C161 P8 C8 C5 -60.4(3) . . . . ?
O5 P5 C91 C92 10.5(4) . . . . ?
C101 P5 C91 C92 -111.9(4) . . . . ?
C5 P5 C91 C92 133.3(3) . . . . ?
O5 P5 C91 C96 -169.8(4) . . . . ?
C101 P5 C91 C96 67.8(4) . . . . ?
C5 P5 C91 C96 -47.0(4) . . . . ?
C96 C91 C92 C93 0.4(7) . . . . ?
P5 C91 C92 C93 -179.9(4) . . . . ?
C91 C92 C93 C94 0.0(9) . . . . ?
C92 C93 C94 C95 -0.3(10) . . . . ?
C93 C94 C95 C96 0.2(10) . . . . ?
C92 C91 C96 C95 -0.5(7) . . . . ?
P5 C91 C96 C95 179.8(4) . . . . ?
C94 C95 C96 C91 0.2(9) . . . . ?
O5 P5 C101 C106 177.6(3) . . . . ?
C91 P5 C101 C106 -62.5(4) . . . . ?
C5 P5 C101 C106 50.0(4) . . . . ?
O5 P5 C101 C102 -5.9(4) . . . . ?
C91 P5 C101 C102 114.0(3) . . . . ?
C5 P5 C101 C102 -133.5(3) . . . . ?
C106 C101 C102 C103 1.2(6) . . . . ?
P5 C101 C102 C103 -175.5(4) . . . . ?
C101 C102 C103 C104 -0.5(8) . . . . ?
C102 C103 C104 C105 -1.1(8) . . . . ?
C103 C104 C105 C106 1.9(8) . . . . ?
C102 C101 C106 C105 -0.3(6) . . . . ?
P5 C101 C106 C105 176.1(3) . . . . ?
C104 C105 C106 C101 -1.2(7) . . . . ?
O6 P6 C111 C116 14.5(4) . . . . ?
C121 P6 C111 C116 -107.7(3) . . . . ?
C6 P6 C111 C116 140.8(3) . . . . ?
O6 P6 C111 C112 -162.6(3) . . . . ?
C121 P6 C111 C112 75.2(4) . . . . ?
C6 P6 C111 C112 -36.4(4) . . . . ?
C116 C111 C112 C113 -1.4(7) . . . . ?
P6 C111 C112 C113 175.8(4) . . . . ?
C111 C112 C113 C114 1.4(8) . . . . ?
C112 C113 C114 C115 -0.5(9) . . . . ?
C113 C114 C115 C116 -0.3(8) . . . . ?
C112 C111 C116 C115 0.6(6) . . . . ?
P6 C111 C116 C115 -176.7(3) . . . . ?
C114 C115 C116 C111 0.3(7) . . . . ?
O6 P6 C121 C122 167.8(4) . . . . ?
C111 P6 C121 C122 -69.4(4) . . . . ?
C6 P6 C121 C122 36.6(4) . . . . ?
O6 P6 C121 C126 -16.7(4) . . . . ?
C111 P6 C121 C126 106.2(3) . . . . ?
C6 P6 C121 C126 -147.9(3) . . . . ?
C126 C121 C122 C123 0.4(7) . . . . ?
P6 C121 C122 C123 175.9(4) . . . . ?
C121 C122 C123 C124 -1.3(8) . . . . ?
C122 C123 C124 C125 1.1(9) . . . . ?
C123 C124 C125 C126 -0.1(9) . . . . ?
C124 C125 C126 C121 -0.7(8) . . . . ?
C122 C121 C126 C125 0.6(7) . . . . ?
P6 C121 C126 C125 -175.3(4) . . . . ?
O7 P7 C131 C132 -21.5(4) . . . . ?
C141 P7 C131 C132 101.9(4) . . . . ?
C7 P7 C131 C132 -150.4(3) . . . . ?
O7 P7 C131 C136 158.4(3) . . . . ?
C141 P7 C131 C136 -78.2(4) . . . . ?
C7 P7 C131 C136 29.4(4) . . . . ?
C136 C131 C132 C133 1.9(7) . . . . ?
P7 C131 C132 C133 -178.2(4) . . . . ?
C131 C132 C133 C134 -2.8(8) . . . . ?
C132 C133 C134 C135 3.0(9) . . . . ?
C133 C134 C135 C136 -2.3(8) . . . . ?
C134 C135 C136 C131 1.4(7) . . . . ?
C132 C131 C136 C135 -1.3(6) . . . . ?
P7 C131 C136 C135 178.9(3) . . . . ?
O7 P7 C141 C142 -176.5(4) . . . . ?
C131 P7 C141 C142 60.1(4) . . . . ?
C7 P7 C141 C142 -47.5(4) . . . . ?
O7 P7 C141 C146 5.3(4) . . . . ?
C131 P7 C141 C146 -118.1(4) . . . . ?
C7 P7 C141 C146 134.4(4) . . . . ?
C146 C141 C142 C143 1.2(8) . . . . ?
P7 C141 C142 C143 -176.9(5) . . . . ?
C141 C142 C143 C144 -0.1(11) . . . . ?
C142 C143 C144 C145 -0.6(12) . . . . ?
C143 C144 C145 C146 0.2(11) . . . . ?
C142 C141 C146 C145 -1.6(8) . . . . ?
P7 C141 C146 C145 176.6(4) . . . . ?
C144 C145 C146 C141 0.9(9) . . . . ?
O8 P8 C151 C156 -10.8(4) . . . . ?
C161 P8 C151 C156 110.5(3) . . . . ?
C8 P8 C151 C156 -137.5(3) . . . . ?
O8 P8 C151 C152 172.2(3) . . . . ?
C161 P8 C151 C152 -66.4(4) . . . . ?
C8 P8 C151 C152 45.5(4) . . . . ?
C156 C151 C152 C153 -1.4(7) . . . . ?
P8 C151 C152 C153 175.6(4) . . . . ?
C151 C152 C153 C154 0.2(8) . . . . ?
C152 C153 C154 C155 1.4(9) . . . . ?
C153 C154 C155 C156 -1.7(9) . . . . ?
C154 C155 C156 C151 0.5(8) . . . . ?
C152 C151 C156 C155 1.0(7) . . . . ?
P8 C151 C156 C155 -176.1(4) . . . . ?
O8 P8 C161 C162 166.5(3) . . . . ?
C151 P8 C161 C162 42.3(4) . . . . ?
C8 P8 C161 C162 -70.6(4) . . . . ?
O8 P8 C161 C166 -13.4(3) . . . . ?
C151 P8 C161 C166 -137.6(3) . . . . ?
C8 P8 C161 C166 109.5(3) . . . . ?
C166 C161 C162 C163 2.4(6) . . . . ?
P8 C161 C162 C163 -177.5(3) . . . . ?
C161 C162 C163 C164 -2.7(7) . . . . ?
C162 C163 C164 C165 1.6(8) . . . . ?
C163 C164 C165 C166 -0.2(7) . . . . ?
C164 C165 C166 C161 -0.1(6) . . . . ?
C162 C161 C166 C165 -1.1(6) . . . . ?
P8 C161 C166 C165 178.8(3) . . . . ?
C207 C201 C202 C203 178.3(8) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C207 C201 C206 C205 -177.9(9) . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C306 C301 C302 C303 3.5(9) . . . . ?
C307 C301 C302 C303 178.7(8) . . . . ?
C301 C302 C303 C304 -1.8(10) . . . . ?
C302 C303 C304 C305 0.3(12) . . . . ?
C303 C304 C305 C306 -0.4(12) . . . . ?
C304 C305 C306 C301 2.1(9) . . . . ?
C302 C301 C306 C305 -3.8(9) . . . . ?
C307 C301 C306 C305 -179.3(7) . . . . ?
