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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/15/4061575.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_4061575
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0503646
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C124 H136 O8 P8 S8'
_chemical_formula_sum            'C124 H136 O8 P8 S8'
_chemical_formula_weight         2258.57
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                93.484(11)
_cell_angle_beta                 100.258(11)
_cell_angle_gamma                112.899(9)
_cell_formula_units_Z            1
_cell_length_a                   10.9358(9)
_cell_length_b                   12.2064(11)
_cell_length_c                   24.537(2)
_cell_measurement_temperature    180(2)
_cell_volume                     2938.2(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.276
_cod_database_code               4061575
loop_
_symmetry_equiv_pos_as_xyz
'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
P1 P 0.09177(9) 0.43393(8) 0.50322(3) 0.02566(19) Uani 1 1 d U . .
P2 P 0.26060(9) 0.30498(7) 0.62604(3) 0.02108(17) Uani 1 1 d U B .
S1 S 0.23376(11) 0.58622(10) 0.49521(4) 0.0496(3) Uani 1 1 d U . .
S2 S 0.13034(10) 0.14319(8) 0.62895(4) 0.0331(2) Uani 1 1 d U . .
C14 C -0.0854(3) 0.4060(3) 0.48165(13) 0.0233(7) Uani 1 1 d U . .
C141 C -0.1450(3) 0.4058(3) 0.42269(13) 0.0236(7) Uani 1 1 d U . .
C142 C -0.0919(4) 0.5076(3) 0.39663(15) 0.0351(8) Uani 1 1 d U . .
H142 H -0.0179 0.5777 0.4170 0.042 Uiso 1 1 calc R . .
C143 C -0.1474(5) 0.5063(4) 0.34090(16) 0.0443(10) Uani 1 1 d U . .
H143 H -0.1102 0.5757 0.3235 0.053 Uiso 1 1 calc R . .
C144 C -0.2537(5) 0.4077(4) 0.31098(15) 0.0419(9) Uani 1 1 d U . .
H144 H -0.2920 0.4088 0.2732 0.050 Uiso 1 1 calc R . .
C145 C -0.3056(4) 0.3067(4) 0.33556(15) 0.0396(9) Uani 1 1 d U . .
H145 H -0.3796 0.2374 0.3145 0.048 Uiso 1 1 calc R . .
C146 C -0.2514(4) 0.3045(3) 0.39072(14) 0.0297(8) Uani 1 1 d U . .
H146 H -0.2873 0.2331 0.4069 0.036 Uiso 1 1 calc R . .
C13 C -0.1458(3) 0.3734(3) 0.52451(13) 0.0231(7) Uani 1 1 d U . .
C131 C -0.2932(4) 0.3352(3) 0.52325(15) 0.0321(8) Uani 1 1 d U . .
H13A H -0.3401 0.3412 0.4863 0.048 Uiso 1 1 calc R . .
H13B H -0.3048 0.3875 0.5520 0.048 Uiso 1 1 calc R . .
H13C H -0.3317 0.2519 0.5306 0.048 Uiso 1 1 calc R . .
C12 C -0.0504(3) 0.3776(3) 0.57762(13) 0.0233(7) Uani 1 1 d U . .
C121 C -0.1037(4) 0.3507(4) 0.62978(14) 0.0362(8) Uani 1 1 d U . .
H12A H -0.0306 0.3529 0.6600 0.054 Uiso 1 1 calc R . .
H12B H -0.1786 0.2707 0.6227 0.054 Uiso 1 1 calc R . .
H12C H -0.1368 0.4110 0.6406 0.054 Uiso 1 1 calc R . .
C11 C 0.0779(3) 0.4056(3) 0.57328(12) 0.0212(6) Uani 1 1 d U . .
C24 C 0.3861(4) 0.3922(3) 0.68846(13) 0.0231(7) Uani 1 1 d U . .
C241 C 0.4833(4) 0.3520(3) 0.72270(12) 0.0253(7) Uani 1 1 d U . .
C242 C 0.4365(4) 0.2637(3) 0.75631(14) 0.0339(8) Uani 1 1 d U . .
H242 H 0.3420 0.2252 0.7554 0.041 Uiso 1 1 calc R . .
C243 C 0.5292(5) 0.2320(4) 0.79146(16) 0.0450(10) Uani 1 1 d U . .
H243 H 0.4979 0.1728 0.8151 0.054 Uiso 1 1 calc R . .
C244 C 0.6654(5) 0.2863(4) 0.79185(16) 0.0476(10) Uani 1 1 d U . .
H244 H 0.7284 0.2655 0.8161 0.057 Uiso 1 1 calc R . .
C245 C 0.7109(5) 0.3706(4) 0.75723(19) 0.0544(12) Uani 1 1 d U . .
H245 H 0.8048 0.4060 0.7567 0.065 Uiso 1 1 calc R . .
C246 C 0.6199(4) 0.4038(4) 0.72321(17) 0.0453(10) Uani 1 1 d U . .
H246 H 0.6522 0.4632 0.6999 0.054 Uiso 1 1 calc R . .
C23 C 0.3781(4) 0.4982(3) 0.69745(13) 0.0253(7) Uani 1 1 d U . .
C231 C 0.4668(4) 0.5967(4) 0.74491(16) 0.0415(10) Uani 1 1 d U . .
H23A H 0.5317 0.5715 0.7677 0.062 Uiso 1 1 calc R . .
H23B H 0.4100 0.6132 0.7681 0.062 Uiso 1 1 calc R . .
H23C H 0.5166 0.6697 0.7298 0.062 Uiso 1 1 calc R . .
C22 C 0.2686(4) 0.5136(3) 0.65736(12) 0.0248(7) Uani 1 1 d U . .
C221 C 0.2477(4) 0.6276(3) 0.66234(15) 0.0362(9) Uani 1 1 d U . .
H22A H 0.1731 0.6221 0.6320 0.054 Uiso 1 1 calc R . .
H22B H 0.3313 0.6954 0.6598 0.054 Uiso 1 1 calc R . .
H22C H 0.2251 0.6401 0.6985 0.054 Uiso 1 1 calc R . .
C21 C 0.1941(3) 0.4182(3) 0.61745(12) 0.0216(6) Uani 1 1 d U . .
O2 O 0.3632(3) 0.1938(2) 0.49138(9) 0.0380(6) Uani 1 1 d U B .
C15 C 0.0968(4) 0.3042(4) 0.46585(14) 0.0449(11) Uani 1 1 d DU B .
H15A H 0.0381 0.2313 0.4793 0.054 Uiso 1 1 calc R . .
H15B H 0.0576 0.2986 0.4256 0.054 Uiso 1 1 calc R . .
C16 C 0.2385(4) 0.3048(4) 0.47180(13) 0.0447(9) Uani 1 1 d DU . .
H16 H 0.3033 0.3907 0.4841 0.054 Uiso 1 1 calc R A 1
O1 O 0.2680(6) 0.2707(5) 0.42201(19) 0.0392(12) Uani 0.58 1 d PDU B 1
C17 C 0.3038(4) 0.1644(3) 0.43273(14) 0.0381(8) Uani 1 1 d DU . .
C171 C 0.1718(9) 0.0568(7) 0.4128(4) 0.072(2) Uani 0.58 1 d PDU B 1
H17A H 0.1400 0.0517 0.3724 0.108 Uiso 0.58 1 calc PR B 1
H17B H 0.1038 0.0642 0.4322 0.108 Uiso 0.58 1 calc PR B 1
H17C H 0.1851 -0.0160 0.4207 0.108 Uiso 0.58 1 calc PR B 1
O1A O 0.2041(7) 0.1991(8) 0.4230(2) 0.0474(19) Uani 0.42 1 d PDU B 2
C17A C 0.2413(11) 0.0183(7) 0.4264(4) 0.049(2) Uani 0.42 1 d PDU B 2
H17D H 0.3153 -0.0087 0.4282 0.073 Uiso 0.42 1 calc PR B 2
H17E H 0.1766 -0.0156 0.3903 0.073 Uiso 0.42 1 calc PR B 2
H17F H 0.1946 -0.0087 0.4568 0.073 Uiso 0.42 1 calc PR B 2
C172 C 0.4097(4) 0.1863(4) 0.40018(15) 0.0448(9) Uani 1 1 d U B .
H17G H 0.4750 0.2705 0.4095 0.067 Uiso 1 1 calc R . .
H17H H 0.3676 0.1690 0.3601 0.067 Uiso 1 1 calc R . .
H17I H 0.4572 0.1340 0.4092 0.067 Uiso 1 1 calc R . .
C25 C 0.3596(3) 0.3093(3) 0.57270(13) 0.0264(7) Uani 1 1 d U . .
H25A H 0.4070 0.3940 0.5672 0.032 Uiso 1 1 calc R B .
H25B H 0.4301 0.2799 0.5870 0.032 Uiso 1 1 calc R . .
C26 C 0.2779(3) 0.2361(3) 0.51636(12) 0.0288(7) Uani 1 1 d U B .
H26 H 0.1954 0.1667 0.5211 0.035 Uiso 1 1 calc R . .
P3 P 0.77129(8) 0.75909(7) 0.60242(3) 0.02095(17) Uani 1 1 d U . .
P4 P 0.59973(9) 0.87779(7) 0.46593(3) 0.02232(18) Uani 1 1 d U . .
S3 S 0.63141(10) 0.60818(8) 0.61267(4) 0.0345(2) Uani 1 1 d U . .
S4 S 0.74027(10) 1.03117(8) 0.45773(4) 0.0341(2) Uani 1 1 d U . .
C34 C 0.9470(3) 0.7811(3) 0.62078(12) 0.0214(6) Uani 1 1 d U . .
C341 C 1.0160(3) 0.7828(3) 0.67877(13) 0.0236(7) Uani 1 1 d U . .
C342 C 0.9616(4) 0.6853(3) 0.70731(14) 0.0299(8) Uani 1 1 d U . .
H342 H 0.8799 0.6186 0.6896 0.036 Uiso 1 1 calc R . .
C343 C 1.0263(4) 0.6859(3) 0.76130(15) 0.0353(9) Uani 1 1 d U . .
H343 H 0.9883 0.6197 0.7805 0.042 Uiso 1 1 calc R . .
C344 C 1.1469(4) 0.7829(4) 0.78769(15) 0.0373(9) Uani 1 1 d U . .
H344 H 1.1920 0.7824 0.8245 0.045 Uiso 1 1 calc R . .
C345 C 1.1998(4) 0.8796(3) 0.75966(14) 0.0351(8) Uani 1 1 d U . .
H345 H 1.2814 0.9463 0.7775 0.042 Uiso 1 1 calc R . .
C346 C 1.1347(4) 0.8803(3) 0.70558(14) 0.0289(8) Uani 1 1 d U . .
H346 H 1.1716 0.9476 0.6869 0.035 Uiso 1 1 calc R . .
C33 C 1.0021(3) 0.8066(3) 0.57550(13) 0.0244(7) Uani 1 1 d U . .
C331 C 1.1449(4) 0.8342(4) 0.57295(15) 0.0352(8) Uani 1 1 d U . .
H33A H 1.1868 0.9152 0.5632 0.053 Uiso 1 1 calc R . .
H33B H 1.1474 0.7757 0.5445 0.053 Uiso 1 1 calc R . .
H33C H 1.1951 0.8299 0.6095 0.053 Uiso 1 1 calc R . .
C32 C 0.9019(4) 0.8014(3) 0.52402(13) 0.0261(7) Uani 1 1 d U . .
C321 C 0.9443(4) 0.8157(5) 0.46895(16) 0.0477(11) Uani 1 1 d U . .
H32A H 0.8642 0.7748 0.4383 0.072 Uiso 1 1 calc R . .
H32B H 1.0102 0.7802 0.4671 0.072 Uiso 1 1 calc R . .
H32C H 0.9860 0.9013 0.4655 0.072 Uiso 1 1 calc R . .
C31 C 0.7772(3) 0.7812(3) 0.53080(12) 0.0224(7) Uani 1 1 d U . .
C44 C 0.4800(4) 0.7814(3) 0.40416(12) 0.0248(7) Uani 1 1 d U . .
C441 C 0.3867(4) 0.8171(3) 0.36503(13) 0.0274(7) Uani 1 1 d U . .
C442 C 0.4369(4) 0.9119(3) 0.33509(14) 0.0309(8) Uani 1 1 d U . .
H442 H 0.5322 0.9574 0.3411 0.037 Uiso 1 1 calc R . .
C443 C 0.3493(4) 0.9404(3) 0.29676(14) 0.0344(8) Uani 1 1 d U . .
H443 H 0.3850 1.0044 0.2760 0.041 Uiso 1 1 calc R . .
C444 C 0.2127(4) 0.8781(3) 0.28832(15) 0.0426(10) Uani 1 1 d U . .
H444 H 0.1531 0.8992 0.2622 0.051 Uiso 1 1 calc R . .
C445 C 0.1611(5) 0.7851(4) 0.3174(2) 0.0675(15) Uani 1 1 d U . .
H445 H 0.0654 0.7410 0.3110 0.081 Uiso 1 1 calc R . .
C446 C 0.2471(5) 0.7540(4) 0.35614(19) 0.0539(12) Uani 1 1 d U . .
H446 H 0.2101 0.6896 0.3765 0.065 Uiso 1 1 calc R . .
C43 C 0.4857(4) 0.6737(3) 0.40193(13) 0.0278(7) Uani 1 1 d U . .
C431 C 0.4013(5) 0.5683(4) 0.35728(16) 0.0451(11) Uani 1 1 d U . .
H43A H 0.3525 0.5939 0.3267 0.068 Uiso 1 1 calc R . .
H43B H 0.3356 0.5056 0.3731 0.068 Uiso 1 1 calc R . .
H43C H 0.4606 0.5364 0.3428 0.068 Uiso 1 1 calc R . .
C42 C 0.5890(4) 0.6636(3) 0.44767(13) 0.0253(7) Uani 1 1 d U . .
C421 C 0.6118(4) 0.5505(3) 0.44855(15) 0.0368(9) Uani 1 1 d U . .
H42A H 0.6801 0.5586 0.4821 0.055 Uiso 1 1 calc R . .
H42B H 0.6440 0.5359 0.4152 0.055 Uiso 1 1 calc R . .
H42C H 0.5262 0.4829 0.4489 0.055 Uiso 1 1 calc R . .
C41 C 0.6584(3) 0.7633(3) 0.48550(12) 0.0230(7) Uani 1 1 d U . .
O3 O 0.6777(2) 1.04635(18) 0.63321(8) 0.0284(5) Uani 1 1 d U . .
O4 O 0.4676(2) 0.89133(19) 0.61068(8) 0.0275(5) Uani 1 1 d U . .
C35 C 0.7640(3) 0.8894(3) 0.63905(13) 0.0259(7) Uani 1 1 d U . .
H35A H 0.7172 0.8643 0.6700 0.031 Uiso 1 1 calc R . .
H35B H 0.8580 0.9484 0.6557 0.031 Uiso 1 1 calc R . .
C36 C 0.6903(3) 0.9510(2) 0.60158(11) 0.0218(6) Uani 1 1 d U . .
H36 H 0.7425 0.9839 0.5724 0.026 Uiso 1 1 calc R . .
C37 C 0.5457(3) 1.0050(3) 0.64529(13) 0.0262(7) Uani 1 1 d U . .
C371 C 0.5493(4) 0.9825(3) 0.70581(13) 0.0415(9) Uani 1 1 d U . .
H37A H 0.5798 0.9179 0.7123 0.062 Uiso 1 1 calc R . .
H37B H 0.4580 0.9591 0.7132 0.062 Uiso 1 1 calc R . .
H37C H 0.6124 1.0560 0.7309 0.062 Uiso 1 1 calc R . .
C372 C 0.4874(4) 1.0955(3) 0.63085(14) 0.0387(8) Uani 1 1 d U . .
H37D H 0.5471 1.1739 0.6529 0.058 Uiso 1 1 calc R . .
H37E H 0.3969 1.0694 0.6393 0.058 Uiso 1 1 calc R . .
H37F H 0.4803 1.1022 0.5909 0.058 Uiso 1 1 calc R . .
C45 C 0.4984(3) 0.8959(3) 0.51466(12) 0.0241(6) Uani 1 1 d U . .
H45A H 0.5050 0.9793 0.5175 0.029 Uiso 1 1 calc R . .
H45B H 0.4018 0.8414 0.4995 0.029 Uiso 1 1 calc R . .
C46 C 0.5434(3) 0.8695(3) 0.57298(11) 0.0222(6) Uani 1 1 d U . .
H46 H 0.5313 0.7837 0.5707 0.027 Uiso 1 1 calc R . .
P5 P 0.67794(9) 0.38775(8) 0.10376(3) 0.02514(19) Uani 1 1 d U . .
P6 P 0.74676(9) 0.12038(8) 0.16550(3) 0.02449(19) Uani 1 1 d U . .
S5 S 0.67993(10) 0.50717(8) 0.16062(4) 0.0332(2) Uani 1 1 d U . .
S6 S 0.72452(11) 0.02262(9) 0.09610(4) 0.0395(2) Uani 1 1 d U . .
C54 C 0.7180(4) 0.4330(3) 0.03799(13) 0.0290(8) Uani 1 1 d U . .
C541 C 0.6309(4) 0.4729(3) -0.00247(14) 0.0310(8) Uani 1 1 d U . .
C542 C 0.5923(4) 0.5622(4) 0.01483(16) 0.0404(9) Uani 1 1 d U . .
H542 H 0.6216 0.5982 0.0529 0.049 Uiso 1 1 calc R . .
C543 C 0.5104(5) 0.6001(5) -0.02323(18) 0.0528(12) Uani 1 1 d U . .
H543 H 0.4860 0.6629 -0.0115 0.063 Uiso 1 1 calc R . .
C544 C 0.4659(5) 0.5448(5) -0.07803(18) 0.0561(12) Uani 1 1 d U . .
H544 H 0.4092 0.5689 -0.1040 0.067 Uiso 1 1 calc R . .
C545 C 0.5026(5) 0.4558(5) -0.09522(18) 0.0573(12) Uani 1 1 d U . .
H545 H 0.4717 0.4189 -0.1332 0.069 Uiso 1 1 calc R . .
C546 C 0.5842(5) 0.4187(4) -0.05794(16) 0.0447(10) Uani 1 1 d U . .
H546 H 0.6084 0.3561 -0.0703 0.054 Uiso 1 1 calc R . .
C53 C 0.8286(4) 0.4155(3) 0.03149(15) 0.0327(8) Uani 1 1 d U . .
C531 C 0.8992(5) 0.4480(4) -0.01579(17) 0.0443(10) Uani 1 1 d U . .
H53A H 0.8594 0.4933 -0.0391 0.066 Uiso 1 1 calc R . .
H53B H 0.8883 0.3745 -0.0385 0.066 Uiso 1 1 calc R . .
H53C H 0.9962 0.4973 -0.0008 0.066 Uiso 1 1 calc R . .
C52 C 0.8843(4) 0.3611(3) 0.07775(15) 0.0312(8) Uani 1 1 d U . .
C521 C 1.0040(4) 0.3310(4) 0.07529(19) 0.0449(10) Uani 1 1 d U . .
H52A H 1.0879 0.4046 0.0852 0.067 Uiso 1 1 calc R . .
H52B H 0.9941 0.2938 0.0373 0.067 Uiso 1 1 calc R . .
H52C H 1.0083 0.2749 0.1017 0.067 Uiso 1 1 calc R . .
C51 C 0.8155(4) 0.3406(3) 0.11905(14) 0.0266(7) Uani 1 1 d U . .
C64 C 0.8583(4) 0.1192(3) 0.22956(13) 0.0265(7) Uani 1 1 d U . .
C641 C 0.8360(4) 0.0079(3) 0.25411(14) 0.0284(7) Uani 1 1 d U . .
C642 C 0.8387(4) -0.0909(3) 0.22368(15) 0.0365(9) Uani 1 1 d U . .
H642 H 0.8570 -0.0849 0.1873 0.044 Uiso 1 1 calc R . .
C643 C 0.8154(5) -0.1967(4) 0.24514(19) 0.0483(11) Uani 1 1 d U . .
H643 H 0.8200 -0.2624 0.2241 0.058 Uiso 1 1 calc R . .
C644 C 0.7853(5) -0.2073(4) 0.2975(2) 0.0523(11) Uani 1 1 d U . .
H644 H 0.7661 -0.2812 0.3120 0.063 Uiso 1 1 calc R . .
C645 C 0.7832(5) -0.1111(4) 0.32830(18) 0.0509(11) Uani 1 1 d U . .
H645 H 0.7649 -0.1180 0.3647 0.061 Uiso 1 1 calc R . .
C646 C 0.8075(5) -0.0044(4) 0.30711(15) 0.0404(9) Uani 1 1 d U . .
H646 H 0.8047 0.0614 0.3288 0.048 Uiso 1 1 calc R . .
C63 C 0.9462(4) 0.2328(3) 0.25019(13) 0.0284(7) Uani 1 1 d U . .
C631 C 1.0475(5) 0.2720(4) 0.30530(16) 0.0426(10) Uani 1 1 d U . .
H63A H 1.0265 0.3260 0.3296 0.064 Uiso 1 1 calc R . .
H63B H 1.1393 0.3143 0.2990 0.064 Uiso 1 1 calc R . .
H63C H 1.0428 0.2014 0.3233 0.064 Uiso 1 1 calc R . .
C62 C 0.9391(4) 0.3248(3) 0.21355(14) 0.0279(7) Uani 1 1 d U . .
C621 C 1.0415(4) 0.4529(3) 0.22732(17) 0.0408(9) Uani 1 1 d U . .
H62A H 1.1323 0.4559 0.2271 0.061 Uiso 1 1 calc R . .
H62B H 1.0406 0.4865 0.2645 0.061 Uiso 1 1 calc R . .
H62C H 1.0185 0.4998 0.1994 0.061 Uiso 1 1 calc R . .
C61 C 0.8393(4) 0.2803(3) 0.16692(13) 0.0260(7) Uani 1 1 d U . .
O5 O 0.3695(2) 0.2480(2) 0.13957(9) 0.0315(5) Uani 1 1 d U . .
O6 O 0.4290(2) 0.1628(2) 0.21488(8) 0.0313(5) Uani 1 1 d U . .
C55 C 0.5246(3) 0.2503(3) 0.08164(13) 0.0264(7) Uani 1 1 d U . .
H55A H 0.4593 0.2684 0.0542 0.032 Uiso 1 1 calc R . .
H55B H 0.5486 0.1916 0.0613 0.032 Uiso 1 1 calc R . .
C56 C 0.4497(3) 0.1878(3) 0.12494(12) 0.0256(7) Uani 1 1 d U . .
H56 H 0.3878 0.1033 0.1080 0.031 Uiso 1 1 calc R . .
C57 C 0.3350(4) 0.2137(3) 0.19165(14) 0.0328(7) Uani 1 1 d U . .
C571 C 0.1942(4) 0.1178(4) 0.1822(2) 0.0538(10) Uani 1 1 d U . .
H57A H 0.1283 0.1507 0.1675 0.081 Uiso 1 1 calc R . .
H57B H 0.1772 0.0890 0.2177 0.081 Uiso 1 1 calc R . .
H57C H 0.1846 0.0509 0.1552 0.081 Uiso 1 1 calc R . .
C572 C 0.3602(5) 0.3264(4) 0.22928(16) 0.0521(10) Uani 1 1 d U . .
H57D H 0.4558 0.3824 0.2348 0.078 Uiso 1 1 calc R . .
H57E H 0.3395 0.3058 0.2655 0.078 Uiso 1 1 calc R . .
H57F H 0.3017 0.3642 0.2119 0.078 Uiso 1 1 calc R . .
C65 C 0.5852(4) 0.0907(3) 0.18723(15) 0.0319(8) Uani 1 1 d U . .
H65A H 0.5153 0.0150 0.1648 0.038 Uiso 1 1 calc R . .
H65B H 0.5975 0.0771 0.2268 0.038 Uiso 1 1 calc R . .
C66 C 0.5304(3) 0.1857(3) 0.18203(11) 0.0238(6) Uani 1 1 d U . .
H66 H 0.6058 0.2667 0.1962 0.029 Uiso 1 1 calc R . .
P7 P 0.13814(9) 0.04900(8) 0.92954(3) 0.02415(19) Uani 1 1 d U . .
P8 P 0.19779(9) -0.22080(7) 0.99326(3) 0.02395(18) Uani 1 1 d U . .
S7 S 0.17500(10) 0.15358(9) 0.99864(3) 0.0353(2) Uani 1 1 d U . .
S8 S 0.18504(10) -0.34596(8) 0.93648(4) 0.0353(2) Uani 1 1 d U . .
C74 C 0.0219(4) 0.0490(3) 0.86650(13) 0.0271(7) Uani 1 1 d U . .
C741 C 0.0443(4) 0.1591(3) 0.83993(13) 0.0274(8) Uani 1 1 d U . .
C742 C 0.0535(4) 0.2623(3) 0.87108(15) 0.0374(9) Uani 1 1 d U . .
H742 H 0.0469 0.2617 0.9092 0.045 Uiso 1 1 calc R . .
C743 C 0.0722(5) 0.3664(4) 0.84708(18) 0.0481(11) Uani 1 1 d U . .
H743 H 0.0761 0.4359 0.8683 0.058 Uiso 1 1 calc R . .
C744 C 0.0852(5) 0.3678(4) 0.79190(18) 0.0500(11) Uani 1 1 d U . .
H744 H 0.0979 0.4386 0.7753 0.060 Uiso 1 1 calc R . .
C745 C 0.0798(5) 0.2684(4) 0.76141(17) 0.0493(11) Uani 1 1 d U . .
H745 H 0.0916 0.2709 0.7240 0.059 Uiso 1 1 calc R . .
C746 C 0.0571(4) 0.1630(4) 0.78498(14) 0.0368(9) Uani 1 1 d U . .
H746 H 0.0503 0.0931 0.7630 0.044 Uiso 1 1 calc R . .
C73 C -0.0680(4) -0.0640(3) 0.84791(13) 0.0288(7) Uani 1 1 d U . .
C731 C -0.1711(4) -0.1044(4) 0.79338(15) 0.0382(9) Uani 1 1 d U . .
H73A H -0.1803 -0.0345 0.7787 0.057 Uiso 1 1 calc R . .
H73B H -0.2591 -0.1597 0.7994 0.057 Uiso 1 1 calc R . .
H73C H -0.1412 -0.1456 0.7665 0.057 Uiso 1 1 calc R . .
C72 C -0.0618(4) -0.1538(3) 0.88570(14) 0.0300(8) Uani 1 1 d U . .
C721 C -0.1675(5) -0.2795(4) 0.87542(18) 0.0436(10) Uani 1 1 d U . .
H72A H -0.1384 -0.3271 0.9014 0.065 Uiso 1 1 calc R . .
H72B H -0.1799 -0.3149 0.8368 0.065 Uiso 1 1 calc R . .
H72C H -0.2537 -0.2792 0.8813 0.065 Uiso 1 1 calc R . .
C71 C 0.0420(4) -0.1081(3) 0.93113(13) 0.0278(7) Uani 1 1 d U . .
C84 C 0.1679(4) -0.2556(3) 1.06188(13) 0.0264(7) Uani 1 1 d U . .
C841 C 0.2568(4) -0.2948(3) 1.10100(14) 0.0295(8) Uani 1 1 d U . .
C842 C 0.3040(5) -0.2416(4) 1.15671(15) 0.0386(9) Uani 1 1 d U . .
H842 H 0.2783 -0.1803 1.1695 0.046 Uiso 1 1 calc R . .
C843 C 0.3883(5) -0.2770(4) 1.19387(16) 0.0483(11) Uani 1 1 d U . .
H843 H 0.4195 -0.2403 1.2319 0.058 Uiso 1 1 calc R . .
C844 C 0.4268(5) -0.3652(4) 1.17583(17) 0.0481(11) Uani 1 1 d U . .
H844 H 0.4843 -0.3896 1.2013 0.058 Uiso 1 1 calc R . .
C845 C 0.3819(5) -0.4174(4) 1.12113(17) 0.0442(10) Uani 1 1 d U . .
H845 H 0.4083 -0.4785 1.1087 0.053 Uiso 1 1 calc R . .
C846 C 0.2991(4) -0.3827(3) 1.08387(15) 0.0351(8) Uani 1 1 d U . .
H846 H 0.2702 -0.4192 1.0459 0.042 Uiso 1 1 calc R . .
C83 C 0.0621(4) -0.2313(3) 1.06976(14) 0.0295(8) Uani 1 1 d U . .
C831 C -0.0009(5) -0.2546(4) 1.11982(16) 0.0386(9) Uani 1 1 d U . .
H83A H 0.0362 -0.3025 1.1425 0.058 Uiso 1 1 calc R . .
H83B H -0.0997 -0.2986 1.1073 0.058 Uiso 1 1 calc R . .
H83C H 0.0197 -0.1779 1.1423 0.058 Uiso 1 1 calc R . .
C82 C 0.0059(4) -0.1786(3) 1.02377(14) 0.0302(8) Uani 1 1 d U . .
C821 C -0.1070(5) -0.1402(4) 1.02813(18) 0.0450(10) Uani 1 1 d U . .
H82A H -0.1342 -0.1124 0.9932 0.067 Uiso 1 1 calc R . .
H82B H -0.0757 -0.0746 1.0593 0.067 Uiso 1 1 calc R . .
H82C H -0.1851 -0.2083 1.0348 0.067 Uiso 1 1 calc R . .
C81 C 0.0663(4) -0.1670(3) 0.98019(13) 0.0265(7) Uani 1 1 d U . .
O7 O 0.5163(2) 0.0981(2) 0.90483(9) 0.0373(5) Uani 1 1 d U . .
O8 O 0.5415(2) -0.0409(2) 0.95800(9) 0.0304(5) Uani 1 1 d U . .
C75 C 0.2846(4) 0.0688(3) 0.89962(13) 0.0259(7) Uani 1 1 d U . .
H75A H 0.2541 0.0050 0.8671 0.031 Uiso 1 1 calc R . .
H75B H 0.3116 0.1465 0.8849 0.031 Uiso 1 1 calc R . .
C76 C 0.4125(3) 0.0672(3) 0.93646(12) 0.0265(6) Uani 1 1 d U . .
H76 H 0.4430 0.1267 0.9712 0.032 Uiso 1 1 calc R . .
C77 C 0.5953(4) 0.0292(3) 0.91713(13) 0.0304(7) Uani 1 1 d U . .
C771 C 0.7407(4) 0.1117(4) 0.94300(19) 0.0558(11) Uani 1 1 d U . .
H77A H 0.7793 0.1641 0.9162 0.084 Uiso 1 1 calc R . .
H77B H 0.7934 0.0639 0.9529 0.084 Uiso 1 1 calc R . .
H77C H 0.7440 0.1609 0.9768 0.084 Uiso 1 1 calc R . .
C772 C 0.5797(5) -0.0495(4) 0.86459(15) 0.0588(11) Uani 1 1 d U . .
H77D H 0.4835 -0.1027 0.8504 0.088 Uiso 1 1 calc R . .
H77E H 0.6324 -0.0980 0.8728 0.088 Uiso 1 1 calc R . .
H77F H 0.6131 0.0008 0.8363 0.088 Uiso 1 1 calc R . .
C85 C 0.3585(4) -0.0900(3) 1.00548(13) 0.0279(7) Uani 1 1 d U . .
H85A H 0.3492 -0.0214 1.0253 0.033 Uiso 1 1 calc R . .
H85B H 0.4293 -0.1070 1.0301 0.033 Uiso 1 1 calc R . .
C86 C 0.4043(3) -0.0546(3) 0.95165(12) 0.0256(6) Uani 1 1 d U . .
H86 H 0.3454 -0.1191 0.9197 0.031 Uiso 1 1 calc R . .
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 C11 1.795(3) . ?
P1 C14 1.802(3) . ?
P1 C15 1.805(4) . ?
P1 S1 1.9525(15) . ?
P2 C21 1.802(3) . ?
P2 C24 1.811(3) . ?
P2 C25 1.832(3) . ?
P2 S2 1.9489(13) . ?
C14 C13 1.339(5) . ?
C14 C141 1.477(4) . ?
C141 C146 1.392(5) . ?
C141 C142 1.399(5) . ?
C142 C143 1.390(5) . ?
C143 C144 1.356(6) . ?
C144 C145 1.369(6) . ?
C145 C146 1.384(5) . ?
C13 C131 1.487(5) . ?
C13 C12 1.502(4) . ?
C12 C11 1.334(5) . ?
C12 C121 1.501(5) . ?
C11 C21 1.466(4) . ?
C24 C23 1.339(4) . ?
C24 C241 1.488(4) . ?
C241 C246 1.374(6) . ?
C241 C242 1.390(5) . ?
C242 C243 1.399(5) . ?
C243 C244 1.373(7) . ?
C244 C245 1.374(6) . ?
C245 C246 1.382(5) . ?
C23 C22 1.488(4) . ?
C23 C231 1.504(5) . ?
C22 C21 1.348(4) . ?
C22 C221 1.498(4) . ?
O2 C17 1.430(4) . ?
O2 C26 1.433(4) . ?
C15 C16 1.528(5) . ?
C16 O1 1.398(5) . ?
C16 C26 1.520(4) . ?
C16 O1A 1.586(7) . ?
O1 C17 1.518(6) . ?
C17 O1A 1.305(7) . ?
C17 C172 1.472(5) . ?
C17 C171 1.498(8) . ?
C17 C17A 1.629(9) . ?
C25 C26 1.516(4) . ?
P3 C34 1.801(3) . ?
P3 C31 1.803(3) . ?
P3 C35 1.815(3) . ?
P3 S3 1.9485(13) . ?
P4 C41 1.807(3) . ?
P4 C44 1.809(3) . ?
P4 C45 1.826(3) . ?
P4 S4 1.9556(14) . ?
C34 C33 1.352(5) . ?
C34 C341 1.482(4) . ?
C341 C346 1.390(5) . ?
C341 C342 1.400(5) . ?
C342 C343 1.385(5) . ?
C343 C344 1.396(6) . ?
C344 C345 1.382(6) . ?
C345 C346 1.391(5) . ?
C33 C331 1.478(5) . ?
C33 C32 1.498(4) . ?
C32 C31 1.331(5) . ?
C32 C321 1.503(5) . ?
C31 C41 1.486(4) . ?
C44 C43 1.337(4) . ?
C44 C441 1.484(4) . ?
C441 C446 1.385(6) . ?
C441 C442 1.390(5) . ?
C442 C443 1.379(5) . ?
C443 C444 1.357(6) . ?
C444 C445 1.363(6) . ?
C445 C446 1.391(5) . ?
C43 C42 1.492(4) . ?
C43 C431 1.501(5) . ?
C42 C41 1.346(5) . ?
C42 C421 1.496(4) . ?
O3 C36 1.425(3) . ?
O3 C37 1.425(4) . ?
O4 C46 1.424(3) . ?
O4 C37 1.433(4) . ?
C35 C36 1.534(4) . ?
C36 C46 1.528(4) . ?
C37 C372 1.506(4) . ?
C37 C371 1.523(4) . ?
C45 C46 1.524(4) . ?
P5 C51 1.799(3) . ?
P5 C54 1.809(3) . ?
P5 C55 1.816(4) . ?
P5 S5 1.9465(12) . ?
P6 C61 1.811(4) . ?
P6 C64 1.815(3) . ?
P6 C65 1.843(4) . ?
P6 S6 1.9396(12) . ?
C54 C53 1.341(5) . ?
C54 C541 1.487(5) . ?
C541 C542 1.383(5) . ?
C541 C546 1.390(5) . ?
C542 C543 1.401(5) . ?
C543 C544 1.379(6) . ?
C544 C545 1.365(6) . ?
C545 C546 1.383(6) . ?
C53 C531 1.496(5) . ?
C53 C52 1.504(5) . ?
C52 C51 1.346(5) . ?
C52 C521 1.501(5) . ?
C51 C61 1.460(4) . ?
C64 C63 1.344(5) . ?
C64 C641 1.470(5) . ?
C641 C642 1.392(5) . ?
C641 C646 1.394(5) . ?
C642 C643 1.373(6) . ?
C643 C644 1.382(7) . ?
C644 C645 1.367(6) . ?
C645 C646 1.379(6) . ?
C63 C62 1.497(5) . ?
C63 C631 1.504(5) . ?
C62 C61 1.347(5) . ?
C62 C621 1.500(5) . ?
O5 C56 1.421(4) . ?
O5 C57 1.437(4) . ?
O6 C66 1.436(4) . ?
O6 C57 1.448(3) . ?
C55 C56 1.517(5) . ?
C56 C66 1.524(4) . ?
C57 C571 1.494(6) . ?
C57 C572 1.511(5) . ?
C65 C66 1.500(4) . ?
P7 C71 1.799(4) . ?
P7 C75 1.817(4) . ?
P7 C74 1.819(3) . ?
P7 S7 1.9391(12) . ?
P8 C81 1.788(3) . ?
P8 C84 1.816(3) . ?
P8 C85 1.816(4) . ?
P8 S8 1.9496(12) . ?
C74 C73 1.336(5) . ?
C74 C741 1.483(5) . ?
C741 C746 1.382(5) . ?
C741 C742 1.393(5) . ?
C742 C743 1.391(6) . ?
C743 C744 1.386(6) . ?
C744 C745 1.362(6) . ?
C745 C746 1.395(6) . ?
C73 C72 1.491(5) . ?
C73 C731 1.501(5) . ?
C72 C71 1.350(5) . ?
C72 C721 1.491(6) . ?
C71 C81 1.476(5) . ?
C84 C83 1.343(5) . ?
C84 C841 1.477(5) . ?
C841 C842 1.392(5) . ?
C841 C846 1.394(5) . ?
C842 C843 1.389(5) . ?
C843 C844 1.375(6) . ?
C844 C845 1.366(6) . ?
C845 C846 1.374(5) . ?
C83 C82 1.488(5) . ?
C83 C831 1.502(5) . ?
C82 C81 1.340(5) . ?
C82 C821 1.500(5) . ?
O7 C76 1.432(4) . ?
O7 C77 1.432(3) . ?
O8 C77 1.416(4) . ?
O8 C86 1.422(4) . ?
C75 C76 1.532(4) . ?
C76 C86 1.528(4) . ?
C77 C772 1.503(5) . ?
C77 C771 1.504(5) . ?
C85 C86 1.523(4) . ?
