data_5000314
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C47 H87 N O6 W2'
_chemical_formula_weight          1129.88
_chemical_melting_point           ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Siemens P4'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6685
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.1185
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          22.50
_reflns_number_total              6685
_reflns_number_observed           4474
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6681
_refine_ls_number_parameters      523
_refine_ls_number_restraints      81
_refine_ls_R_factor_all           0.0908
_refine_ls_R_factor_obs           0.0471
_refine_ls_wR_factor_all          0.1145
_refine_ls_wR_factor_obs          0.0945
_refine_ls_goodness_of_fit_all    1.071
_refine_ls_goodness_of_fit_obs    1.173
_refine_ls_restrained_S_all       1.135
_refine_ls_restrained_S_obs       1.162
_refine_ls_shift/esd_max          0.032
_refine_ls_shift/esd_mean         0.001
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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
W1 W 0.60230(6) 0.57356(3) 0.62769(2) 0.0239(2) Uani 1 d . .
W2 W 0.52730(5) 0.69447(3) 0.59773(2) 0.0190(2) Uani 1 d . .
C3 C 0.4077(14) 0.5859(7) 0.5760(5) 0.029(4) Uani 1 d . .
H3A H 0.3486(126) 0.6115(70) 0.5758(49) 0.035 Uiso 1 d . .
H3B H 0.4137(110) 0.5816(61) 0.5398(45) 0.035 Uiso 1 d . .
C4 C 0.4116(14) 0.5202(7) 0.6073(4) 0.034(4) Uani 1 d . .
H4 H 0.3532(14) 0.5146(7) 0.6301(4) 0.041 Uiso 0.69(2) calc PR 1
C5 C 0.5015(13) 0.4665(8) 0.6031(5) 0.034(4) Uiso 1 d . .
H5A H 0.5017(13) 0.4230(8) 0.6206(5) 0.041 Uiso 0.31(2) calc PR 2
C6 C 0.5921(14) 0.4818(8) 0.5709(5) 0.035(4) Uiso 1 d . .
H6A H 0.5695(106) 0.5108(61) 0.5321(41) 0.042 Uiso 1 d . .
H6B H 0.6643(117) 0.4619(64) 0.5676(43) 0.042 Uiso 1 d . .
C7 C 0.4967(19) 0.3982(9) 0.6377(6) 0.028(6) Uani 0.69(2) d P 1
H7A H 0.5825(19) 0.3820(32) 0.6493(30) 0.034 Uiso 0.69(2) calc PR 1
H7B H 0.4497(81) 0.3603(20) 0.6186(12) 0.034 Uiso 0.69(2) calc PR 1
H7C H 0.4548(84) 0.4105(17) 0.6662(20) 0.034 Uiso 0.69(2) calc PR 1
C7A C 0.3269(36) 0.4986(21) 0.6332(14) 0.021(12) Uiso 0.31(2) d P 2
H7A1 H 0.2501(75) 0.4861(107) 0.6109(14) 0.025 Uiso 0.31(2) calc PR 2
H7A2 H 0.3082(146) 0.5364(43) 0.6557(56) 0.025 Uiso 0.31(2) calc PR 2
H7A3 H 0.3580(85) 0.4568(69) 0.6525(61) 0.025 Uiso 0.31(2) calc PR 2
O8 O 0.7803(8) 0.5491(4) 0.6614(3) 0.028(2) Uani 1 d . .
C9 C 0.8565(13) 0.4893(7) 0.6518(5) 0.039(4) Uani 1 d . .
H9A H 0.8680(13) 0.4900(7) 0.6164(5) 0.047 Uiso 1 calc R .
H9B H 0.8106(13) 0.4453(7) 0.6577(5) 0.047 Uiso 1 calc R .
C10 C 0.9878(15) 0.4871(7) 0.6839(6) 0.044(4) Uani 1 d . .
C11 C 0.9695(15) 0.4802(8) 0.7394(5) 0.055(5) Uani 1 d . .
H11A H 0.9256(75) 0.4357(24) 0.7443(8) 0.065 Uiso 1 calc R .
H11B H 0.9196(73) 0.5202(27) 0.7486(10) 0.065 Uiso 1 calc R .
H11C H 1.0518(15) 0.4802(47) 0.7601(6) 0.065 Uiso 1 calc R .
C12 C 1.0589(15) 0.4210(8) 0.6679(5) 0.058(5) Uani 1 d . .
H12A H 1.1400(39) 0.4166(28) 0.6893(22) 0.070 Uiso 1 calc R .
H12B H 1.0731(76) 0.4265(23) 0.6334(12) 0.070 Uiso 1 calc R .
H12C H 1.0085(40) 0.3784(10) 0.6711(32) 0.070 Uiso 1 calc R .
C13 C 1.0645(14) 0.5550(8) 0.6757(6) 0.059(5) Uani 1 d . .
H13A H 1.0715(72) 0.5599(26) 0.6404(8) 0.070 Uiso 1 calc R .
H13B H 1.1488(31) 0.5513(22) 0.6947(27) 0.070 Uiso 1 calc R .
H13C H 1.0216(45) 0.5966(9) 0.6868(30) 0.070 Uiso 1 calc R .
O14 O 0.6744(8) 0.6382(4) 0.5716(3) 0.024(2) Uani 1 d . .
C15 C 0.8019(12) 0.6571(7) 0.5654(4) 0.029(3) Uani 1 d . .
H15A H 0.8610(12) 0.6312(7) 0.5902(4) 0.034 Uiso 1 calc R .
H15B H 0.8141(12) 0.7085(7) 0.5719(4) 0.034 Uiso 1 calc R .
C16 C 0.8348(13) 0.6400(8) 0.5120(5) 0.034(4) Uani 1 d . .
C17 C 0.7397(14) 0.6783(8) 0.4728(5) 0.054(5) Uani 1 d . .
H17A H 0.7566(54) 0.6656(37) 0.4396(5) 0.065 Uiso 1 calc R .
H17B H 0.7483(56) 0.7297(8) 0.4774(20) 0.065 Uiso 1 calc R .
H17C H 0.6539(15) 0.6639(35) 0.4768(21) 0.065 Uiso 1 calc R .
C18 C 0.9687(13) 0.6664(10) 0.5104(5) 0.065(6) Uani 1 d . .
H18A H 1.0263(17) 0.6431(36) 0.5366(23) 0.078 Uiso 1 calc R .
H18B H 0.9719(22) 0.7178(11) 0.5156(34) 0.078 Uiso 1 calc R .
H18C H 0.9936(35) 0.6551(46) 0.4781(14) 0.078 Uiso 1 calc R .
C19 C 0.8278(16) 0.5580(8) 0.5024(5) 0.060(5) Uani 1 d . .
H19A H 0.7403(19) 0.5421(11) 0.5003(33) 0.072 Uiso 1 calc R .
H19B H 0.8793(67) 0.5333(9) 0.5297(18) 0.072 Uiso 1 calc R .
H19C H 0.8593(80) 0.5473(9) 0.4712(18) 0.072 Uiso 1 calc R .
O20 O 0.6484(7) 0.6723(4) 0.6640(3) 0.022(2) Uani 1 d . .
C21 C 0.7678(11) 0.7033(6) 0.6839(4) 0.023(3) Uani 1 d . .
H21A H 0.7847(11) 0.7441(6) 0.6630(4) 0.028 Uiso 1 calc R .
H21B H 0.8350(11) 0.6678(6) 0.6823(4) 0.028 Uiso 1 calc R .
C22 C 0.7734(12) 0.7290(6) 0.7389(4) 0.019(3) Uani 1 d . .
C23 C 0.6603(14) 0.7789(8) 0.7429(5) 0.048(4) Uani 1 d . .
H23A H 0.6689(42) 0.7994(35) 0.7763(11) 0.057 Uiso 1 calc R .
H23B H 0.5818(15) 0.7518(11) 0.7366(30) 0.057 Uiso 1 calc R .
H23C H 0.6588(46) 0.8170(25) 0.7184(21) 0.057 Uiso 1 calc R .
C24 C 0.8949(13) 0.7726(7) 0.7523(4) 0.040(4) Uani 1 d . .
H24A H 0.9059(40) 0.7843(35) 0.7877(7) 0.048 Uiso 1 calc R .
H24B H 0.8890(31) 0.8165(20) 0.7328(21) 0.048 Uiso 1 calc R .
H24C H 0.9671(15) 0.7448(16) 0.7449(26) 0.048 Uiso 1 calc R .
C25 C 0.7743(14) 0.6656(7) 0.7754(4) 0.037(4) Uani 1 d . .
H25A H 0.8538(33) 0.6398(25) 0.7768(22) 0.045 Uiso 1 calc R .
H25B H 0.7041(45) 0.6337(23) 0.7639(16) 0.045 Uiso 1 calc R .
H25C H 0.7653(75) 0.6834(8) 0.8085(8) 0.045 Uiso 1 calc R .
O26 O 0.3967(7) 0.7286(4) 0.6336(3) 0.023(2) Uani 1 d . .
C27 C 0.3486(12) 0.8006(7) 0.6363(5) 0.034(3) Uani 1 d . .
H27A H 0.3280(12) 0.8199(7) 0.6024(5) 0.041 Uiso 1 calc R .
H27B H 0.4150(12) 0.8309(7) 0.6546(5) 0.041 Uiso 1 calc R .
C28 C 0.2302(11) 0.8036(8) 0.6625(4) 0.029(3) Uani 1 d . .
C29 C 0.2647(14) 0.7775(9) 0.7168(5) 0.062(5) Uani 1 d . .
H29A H 0.1950(38) 0.7875(46) 0.7353(10) 0.074 Uiso 1 calc R .
H29B H 0.3405(52) 0.8021(36) 0.7323(12) 0.074 Uiso 1 calc R .
H29C H 0.2805(85) 0.7263(12) 0.7169(5) 0.074 Uiso 1 calc R .
C30 C 0.1857(15) 0.8818(8) 0.6630(6) 0.060(5) Uani 1 d . .
H30A H 0.1139(54) 0.8853(11) 0.6814(28) 0.072 Uiso 1 calc R .
H30B H 0.1605(79) 0.8981(17) 0.6289(6) 0.072 Uiso 1 calc R .
H30C H 0.2546(30) 0.9115(11) 0.6790(30) 0.072 Uiso 1 calc R .
C31 C 0.1252(12) 0.7559(7) 0.6349(5) 0.045(4) Uani 1 d . .
H31A H 0.1548(29) 0.7068(10) 0.6350(26) 0.054 Uiso 1 calc R .
H31B H 0.1043(53) 0.7723(27) 0.6006(10) 0.054 Uiso 1 calc R .
H31C H 0.0503(28) 0.7586(33) 0.6516(18) 0.054 Uiso 1 calc R .
O32 O 0.4435(7) 0.7248(4) 0.5329(3) 0.020(2) Uani 1 d . .
C33 C 0.3596(12) 0.6986(7) 0.4910(4) 0.030(3) Uani 1 d . .
H33A H 0.2860(12) 0.6761(7) 0.5028(4) 0.036 Uiso 1 calc R .
H33B H 0.4033(12) 0.6620(7) 0.4738(4) 0.036 Uiso 1 calc R .
C34 C 0.3127(12) 0.7595(7) 0.4533(5) 0.029(3) Uani 1 d . .
C35 C 0.2193(13) 0.7249(8) 0.4108(5) 0.041(4) Uani 1 d . .
H35A H 0.1479(38) 0.7046(37) 0.4246(6) 0.049 Uiso 1 calc R .
H35B H 0.2627(24) 0.6874(28) 0.3949(19) 0.049 Uiso 1 calc R .
H35C H 0.1890(57) 0.7611(11) 0.3862(15) 0.049 Uiso 1 calc R .
C36 C 0.4246(14) 0.7920(8) 0.4309(5) 0.049(4) Uani 1 d . .
H36A H 0.4637(48) 0.7553(13) 0.4127(25) 0.059 Uiso 1 calc R .
H36B H 0.4867(39) 0.8105(39) 0.4577(5) 0.059 Uiso 1 calc R .
H36C H 0.3942(19) 0.8306(29) 0.4083(24) 0.059 Uiso 1 calc R .
C37 C 0.2446(13) 0.8185(7) 0.4798(5) 0.043(4) Uani 1 d . .
H37A H 0.1689(41) 0.7987(13) 0.4909(26) 0.051 Uiso 1 calc R .
H37B H 0.2208(67) 0.8575(20) 0.4567(10) 0.051 Uiso 1 calc R .
H37C H 0.3013(28) 0.8362(30) 0.5085(18) 0.051 Uiso 1 calc R .
O38 O 0.6291(8) 0.7852(4) 0.6038(3) 0.025(2) Uani 1 d . .
C39 C 0.6131(13) 0.8386(7) 0.5650(5) 0.031(3) Uani 1 d . .
H39A H 0.5228(13) 0.8508(7) 0.5571(5) 0.037 Uiso 1 calc R .
H39B H 0.6414(13) 0.8191(7) 0.5347(5) 0.037 Uiso 1 calc R .
C40 C 0.6891(13) 0.9060(7) 0.5813(5) 0.033(4) Uani 1 d . .
C41 C 0.6668(17) 0.9594(8) 0.5365(6) 0.076(6) Uani 1 d . .
H41A H 0.5764(18) 0.9630(42) 0.5247(25) 0.091 Uiso 1 calc R .
H41B H 0.7105(80) 0.9424(29) 0.5096(16) 0.091 Uiso 1 calc R .
H41C H 0.6995(90) 1.0062(16) 0.5474(12) 0.091 Uiso 1 calc R .
C42 C 0.8311(13) 0.8911(7) 0.5935(5) 0.035(4) Uani 1 d . .
H42A H 0.8626(19) 0.8729(37) 0.5639(9) 0.042 Uiso 1 calc R .
H42B H 0.8457(14) 0.8559(29) 0.6201(19) 0.042 Uiso 1 calc R .
H42C H 0.8753(15) 0.9351(10) 0.6042(26) 0.042 Uiso 1 calc R .
C43 C 0.6411(13) 0.9395(7) 0.6260(5) 0.045(4) Uani 1 d . .
H43A H 0.6600(68) 0.9081(21) 0.6547(9) 0.054 Uiso 1 calc R .
H43B H 0.5499(18) 0.9465(39) 0.6186(12) 0.054 Uiso 1 calc R .
H43C H 0.6825(58) 0.9854(21) 0.6333(19) 0.054 Uiso 1 calc R .
N44 N 0.5505(10) 0.5502(5) 0.7026(4) 0.025(3) Uani 1 d . .
C45 C 0.4618(15) 0.5906(7) 0.7204(5) 0.041(4) Uani 1 d . .
H45 H 0.4205(15) 0.6259(7) 0.6993(5) 0.049 Uiso 1 calc R .
C46 C 0.4271(14) 0.5833(7) 0.7682(4) 0.038(4) Uani 1 d . .
H46 H 0.3659(14) 0.6137(7) 0.7790(4) 0.045 Uiso 1 calc R .
C47 C 0.4851(16) 0.5299(8) 0.7997(5) 0.047(4) Uani 1 d . .
H47 H 0.4649(16) 0.5226(8) 0.8321(5) 0.056 Uiso 1 calc R .
C48 C 0.5733(15) 0.4888(8) 0.7804(5) 0.043(4) Uani 1 d . .
H48 H 0.6131(15) 0.4519(8) 0.8006(5) 0.051 Uiso 1 calc R .
C49 C 0.6077(14) 0.4979(7) 0.7331(5) 0.036(4) Uani 1 d . .
H49 H 0.6698(14) 0.4682(7) 0.7221(5) 0.044 Uiso 1 calc R .
C50 C 0.2876(29) 0.0498(21) 0.6047(11) 0.030(11) Uiso 0.31(3) d PGDU 1
H50 H 0.3144(29) 0.0042(21) 0.5957(11) 0.036 Uiso 0.31(3) calc PR 1
C51 C 0.3668(26) 0.0915(23) 0.6395(11) 0.040(12) Uiso 0.31(3) d PGU 1
H51 H 0.4466(27) 0.0739(27) 0.6537(12) 0.048 Uiso 0.31(3) calc PR 1
C52 C 0.3267(31) 0.1596(22) 0.6530(11) 0.050(12) Uiso 0.31(3) d PGU 1
H52 H 0.3797(37) 0.1875(24) 0.6763(13) 0.060 Uiso 0.31(3) calc PR 1
C53 C 0.2074(35) 0.1859(20) 0.6318(13) 0.052(12) Uiso 0.31(3) d PGU 1
H53 H 0.1806(46) 0.2314(21) 0.6408(16) 0.062 Uiso 0.31(3) calc PR 1
C54 C 0.1282(28) 0.1441(22) 0.5970(12) 0.059(13) Uiso 0.31(3) d PGDU 1
H54 H 0.0483(32) 0.1617(26) 0.5828(14) 0.071 Uiso 0.31(3) calc PR 1
C55 C 0.1682(26) 0.0761(21) 0.5835(10) 0.047(11) Uiso 0.31(3) d PGDU 1
C56 C 0.0868(37) 0.0332(26) 0.5477(14) 0.100(24) Uiso 0.31(3) d PDU 1
H56A H 0.1333(123) -0.0085(113) 0.5387(114) 0.120 Uiso 0.31(3) calc PR 1
H56B H 0.0592(304) 0.0614(71) 0.5180(61) 0.120 Uiso 0.31(3) calc PR 1
H56C H 0.0132(191) 0.0177(178) 0.5625(53) 0.120 Uiso 0.31(3) calc PR 1
C60 C 0.2742(18) 0.0812(13) 0.6103(7) 0.044(8) Uiso 0.48(3) d PGDU 2
H60 H 0.3036(18) 0.0365(13) 0.6007(7) 0.053 Uiso 0.48(3) calc PR 2
C61 C 0.3525(17) 0.1244(16) 0.6444(8) 0.046(9) Uiso 0.48(3) d PGU 2
H61 H 0.4343(18) 0.1086(20) 0.6577(9) 0.056 Uiso 0.48(3) calc PR 2
C62 C 0.3085(22) 0.1912(15) 0.6587(8) 0.070(11) Uiso 0.48(3) d PGU 2
H62 H 0.3609(27) 0.2201(18) 0.6815(10) 0.084 Uiso 0.48(3) calc PR 2
C63 C 0.1863(24) 0.2148(13) 0.6389(9) 0.059(10) Uiso 0.48(3) d PGU 2
H63 H 0.1568(31) 0.2595(13) 0.6484(11) 0.071 Uiso 0.48(3) calc PR 2
C64 C 0.1080(19) 0.1716(12) 0.6048(8) 0.053(9) Uiso 0.48(3) d PGDU 2
H64 H 0.0262(21) 0.1874(15) 0.5915(10) 0.063 Uiso 0.48(3) calc PR 2
C65 C 0.1519(17) 0.1048(12) 0.5905(7) 0.035(8) Uiso 0.48(3) d PGDU 2
C66 C 0.0711(24) 0.0603(16) 0.5553(10) 0.059(12) Uiso 0.48(3) d PDU 2
H66A H 0.1014(116) 0.0112(25) 0.5580(54) 0.071 Uiso 0.48(3) calc PR 2
H66B H 0.0733(149) 0.0776(67) 0.5215(11) 0.071 Uiso 0.48(3) calc PR 2
H66C H -0.0154(44) 0.0622(85) 0.5628(46) 0.071 Uiso 0.48(3) calc PR 2
C73 C 0.2687(44) 0.0214(19) 0.5981(13) 0.038(15) Uiso 0.21(2) d PGU 3
H70 H 0.3231(44) -0.0185(19) 0.6008(13) 0.046 Uiso 0.21(2) calc PR 3
C74 C 0.3042(33) 0.0838(20) 0.6255(13) 0.051(15) Uiso 0.21(2) d PGDU 3
H71 H 0.3824(35) 0.0857(27) 0.6466(16) 0.061 Uiso 0.21(2) calc PR 3
C75 C 0.2229(36) 0.1435(17) 0.6214(12) 0.043(12) Uiso 0.21(2) d PGDU 3
C70 C 0.1060(36) 0.1406(22) 0.5898(14) 0.060(16) Uiso 0.21(2) d PGDU 3
H73 H 0.0515(46) 0.1805(27) 0.5871(17) 0.072 Uiso 0.21(2) calc PR 3
C71 C 0.0704(36) 0.0782(24) 0.5624(15) 0.070(19) Uiso 0.21(2) d PGU 3
H74 H -0.0078(40) 0.0763(31) 0.5413(19) 0.084 Uiso 0.21(2) calc PR 3
C72 C 0.1518(46) 0.0185(19) 0.5665(13) 0.056(19) Uiso 0.21(2) d PGU 3
H75 H 0.1280(60) -0.0233(20) 0.5481(14) 0.068 Uiso 0.21(2) calc PR 3
C76 C 0.2597(54) 0.2082(21) 0.6498(14) 0.031(17) Uiso 0.21(2) d PDU 3
H76A H 0.2783(324) 0.1965(39) 0.6852(18) 0.037 Uiso 0.21(2) calc PR 3
H76B H 0.1906(142) 0.2426(77) 0.6447(107) 0.037 Uiso 0.21(2) calc PR 3
H76C H 0.3346(209) 0.2286(105) 0.6386(91) 0.037 Uiso 0.21(2) calc PR 3
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
W1 0.0385(4) 0.0165(3) 0.0144(3) -0.0009(2) -0.0045(2) -0.0009(3)
W2 0.0251(3) 0.0173(3) 0.0134(3) -0.0002(2) -0.0017(2) -0.0013(3)
C3 0.036(10) 0.023(9) 0.023(7) -0.002(7) -0.012(7) -0.004(7)
C4 0.051(10) 0.035(9) 0.013(7) 0.003(6) -0.007(7) -0.015(8)
C7 0.048(14) 0.019(11) 0.017(10) 0.001(8) 0.001(9) -0.007(10)
O8 0.037(6) 0.021(5) 0.022(5) -0.008(4) -0.008(4) 0.013(4)
C9 0.050(10) 0.039(9) 0.024(8) -0.005(7) -0.007(7) 0.004(8)
C10 0.051(11) 0.020(8) 0.057(10) -0.006(7) -0.009(8) 0.006(8)
C11 0.063(12) 0.045(10) 0.047(10) -0.001(8) -0.027(9) 0.026(9)
C12 0.072(12) 0.049(11) 0.047(10) 0.000(8) -0.012(9) 0.025(10)
C13 0.047(11) 0.045(11) 0.078(12) 0.013(9) -0.012(9) 0.004(9)
O14 0.024(6) 0.027(5) 0.019(5) -0.004(4) -0.001(4) -0.007(4)
C15 0.041(10) 0.027(8) 0.017(7) -0.001(6) 0.003(6) 0.006(7)
C16 0.029(9) 0.056(10) 0.018(7) -0.002(7) 0.006(6) 0.005(8)
C17 0.058(11) 0.084(13) 0.019(8) 0.009(8) 0.007(7) -0.007(10)
C18 0.027(10) 0.137(17) 0.034(9) -0.041(10) 0.010(7) -0.004(10)
C19 0.072(13) 0.068(13) 0.043(10) -0.012(9) 0.019(9) 0.012(10)
O20 0.021(5) 0.021(5) 0.023(5) 0.008(4) -0.002(4) 0.006(4)
C21 0.026(8) 0.020(7) 0.020(7) -0.007(6) -0.007(6) 0.001(6)
C22 0.030(8) 0.009(6) 0.018(7) -0.008(5) -0.001(6) 0.000(6)
C23 0.061(11) 0.057(11) 0.021(8) -0.015(7) -0.007(7) 0.006(9)
C24 0.060(11) 0.041(9) 0.017(7) -0.010(6) -0.005(7) -0.013(8)
C25 0.061(11) 0.039(9) 0.011(7) 0.000(6) 0.002(7) -0.011(8)
O26 0.019(5) 0.023(5) 0.025(5) -0.002(4) -0.004(4) -0.004(4)
C27 0.042(9) 0.026(8) 0.031(8) 0.001(7) -0.003(7) 0.001(8)
C28 0.018(7) 0.043(9) 0.027(7) -0.010(7) 0.002(6) -0.001(7)
C29 0.043(11) 0.098(15) 0.047(10) -0.004(9) 0.015(8) 0.021(10)
C30 0.047(11) 0.052(11) 0.082(13) -0.021(10) 0.012(9) 0.014(9)
C31 0.018(9) 0.047(10) 0.066(11) -0.012(8) -0.006(8) 0.002(8)
O32 0.022(5) 0.017(5) 0.018(5) 0.001(4) -0.006(4) 0.002(4)
C33 0.032(8) 0.040(9) 0.016(7) 0.008(7) 0.000(6) -0.011(8)
C34 0.019(8) 0.032(9) 0.033(8) 0.008(7) -0.005(6) -0.012(7)
C35 0.028(9) 0.053(10) 0.039(9) 0.018(7) -0.007(7) 0.000(8)
C36 0.061(11) 0.059(11) 0.021(8) 0.021(8) -0.019(7) -0.014(9)
C37 0.036(9) 0.041(10) 0.044(9) 0.022(8) -0.019(7) -0.006(8)
O38 0.027(5) 0.019(5) 0.026(5) 0.008(4) -0.008(4) -0.002(4)
C39 0.035(9) 0.025(8) 0.028(8) 0.004(6) -0.015(7) -0.006(7)
C40 0.037(10) 0.026(9) 0.035(8) 0.003(6) 0.000(7) -0.001(7)
C41 0.095(15) 0.035(10) 0.084(13) 0.037(9) -0.031(11) -0.015(10)
C42 0.041(10) 0.028(8) 0.036(8) 0.004(7) 0.008(7) -0.005(7)
C43 0.034(10) 0.020(8) 0.080(12) -0.010(8) 0.001(9) -0.007(7)
N44 0.039(7) 0.015(6) 0.020(6) -0.008(5) 0.001(5) -0.001(5)
C45 0.062(11) 0.028(9) 0.031(9) 0.001(7) -0.002(8) -0.009(8)
C46 0.056(10) 0.038(9) 0.019(7) -0.012(7) 0.004(7) -0.018(8)
C47 0.076(13) 0.044(10) 0.022(8) 0.000(8) 0.013(8) -0.022(10)
C48 0.068(12) 0.031(9) 0.025(9) 0.015(7) -0.010(8) -0.021(9)
C49 0.048(10) 0.027(9) 0.029(8) 0.014(7) -0.012(7) -0.009(8)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 O8 2.011(8) . ?
W1 O20 2.091(8) . ?
W1 O14 2.137(8) . ?
W1 N44 2.188(10) . ?
W1 W2 2.4644(9) . ?
W2 O26 1.890(8) . ?
W2 O32 1.912(7) . ?
W2 O38 1.983(8) . ?
W2 O14 2.066(8) . ?
W2 O20 2.069(7) . ?
W2 C3 2.396(14) . ?
C3 C4 1.47(2) . ?
C4 C7A 1.27(4) . ?
C4 C5 1.39(2) . ?
C5 C6 1.40(2) . ?
C5 C7 1.57(2) . ?
O8 C9 1.409(14) . ?
C9 C10 1.52(2) . ?
C10 C12 1.52(2) . ?
C10 C13 1.52(2) . ?
C10 C11 1.53(2) . ?
O14 C15 1.418(14) . ?
C15 C16 1.54(2) . ?
C16 C18 1.50(2) . ?
C16 C17 1.52(2) . ?
C16 C19 1.54(2) . ?
O20 C21 1.414(13) . ?
C21 C22 1.535(15) . ?
C22 C24 1.51(2) . ?
C22 C23 1.52(2) . ?
C22 C25 1.52(2) . ?
O26 C27 1.429(14) . ?
C27 C28 1.51(2) . ?
C28 C31 1.52(2) . ?
C28 C30 1.52(2) . ?
C28 C29 1.52(2) . ?
O32 C33 1.409(13) . ?
C33 C34 1.54(2) . ?
C34 C36 1.52(2) . ?
C34 C35 1.53(2) . ?
C34 C37 1.53(2) . ?
O38 C39 1.423(13) . ?
C39 C40 1.51(2) . ?
C40 C43 1.49(2) . ?
C40 C42 1.51(2) . ?
C40 C41 1.54(2) . ?
N44 C45 1.33(2) . ?
N44 C49 1.349(14) . ?
C45 C46 1.38(2) . ?
C46 C47 1.38(2) . ?
C47 C48 1.36(2) . ?
C48 C49 1.37(2) . ?
C50 C51 1.39 . ?
C50 C55 1.39 . ?
C51 C52 1.39 . ?
C52 C53 1.39 . ?
C53 C54 1.39 . ?
C54 C55 1.39 . ?
C55 C56 1.43(3) . ?
C60 C61 1.39 . ?
C60 C65 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?
C63 C64 1.39 . ?
C64 C65 1.39 . ?
C65 C66 1.43(3) . ?
C73 C74 1.39 . ?
C73 C72 1.39 . ?
C74 C75 1.39 . ?
C75 C70 1.39 . ?
C75 C76 1.44(3) . ?
C70 C71 1.39 . ?
C71 C72 1.39 . ?
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
O8 W1 O20 81.3(3) . . ?
O8 W1 O14 92.2(3) . . ?
O20 W1 O14 75.8(3) . . ?
O8 W1 N44 83.3(4) . . ?
O20 W1 N44 79.6(3) . . ?
O14 W1 N44 155.4(3) . . ?
O8 W1 W2 125.7(2) . . ?
O20 W1 W2 53.3(2) . . ?
O14 W1 W2 52.8(2) . . ?
N44 W1 W2 111.4(3) . . ?
O26 W2 O32 94.9(3) . . ?
O26 W2 O38 95.7(3) . . ?
O32 W2 O38 90.1(3) . . ?
O26 W2 O14 166.3(3) . . ?
O32 W2 O14 96.5(3) . . ?
O38 W2 O14 91.8(3) . . ?
O26 W2 O20 92.1(3) . . ?
O32 W2 O20 168.8(3) . . ?
O38 W2 O20 80.6(3) . . ?
O14 W2 O20 77.8(3) . . ?
O26 W2 C3 90.4(4) . . ?
O32 W2 C3 82.4(4) . . ?
O38 W2 C3 170.7(4) . . ?
O14 W2 C3 83.6(4) . . ?
O20 W2 C3 106.3(4) . . ?
O26 W2 W1 111.1(2) . . ?
O32 W2 W1 130.2(2) . . ?
O38 W2 W1 126.5(2) . . ?
O14 W2 W1 55.4(2) . . ?
O20 W2 W1 54.1(2) . . ?
C3 W2 W1 56.8(3) . . ?
C4 C3 W2 125.6(9) . . ?
C7A C4 C5 111.1(21) . . ?
C7A C4 C3 127.2(23) . . ?
C5 C4 C3 120.6(14) . . ?
C4 C5 C6 115.9(13) . . ?
C4 C5 C7 116.7(13) . . ?
C6 C5 C7 127.2(14) . . ?
C9 O8 W1 127.7(7) . . ?
O8 C9 C10 114.5(11) . . ?
C9 C10 C12 107.9(11) . . ?
C9 C10 C13 110.8(12) . . ?
C12 C10 C13 109.2(13) . . ?
C9 C10 C11 108.6(13) . . ?
C12 C10 C11 109.8(12) . . ?
C13 C10 C11 110.5(12) . . ?
C15 O14 W2 133.0(7) . . ?
C15 O14 W1 130.9(7) . . ?
W2 O14 W1 71.8(3) . . ?
O14 C15 C16 113.3(10) . . ?
C18 C16 C17 111.1(12) . . ?
C18 C16 C19 109.8(13) . . ?
C17 C16 C19 109.5(12) . . ?
C18 C16 C15 107.1(11) . . ?
C17 C16 C15 109.1(11) . . ?
C19 C16 C15 110.2(11) . . ?
C21 O20 W2 130.4(7) . . ?
C21 O20 W1 131.5(7) . . ?
W2 O20 W1 72.7(3) . . ?
O20 C21 C22 113.4(10) . . ?
C24 C22 C23 107.7(10) . . ?
C24 C22 C25 109.2(10) . . ?
C23 C22 C25 110.8(11) . . ?
C24 C22 C21 108.0(10) . . ?
C23 C22 C21 109.3(10) . . ?
C25 C22 C21 111.7(10) . . ?
C27 O26 W2 128.7(7) . . ?
O26 C27 C28 112.2(11) . . ?
C27 C28 C31 110.1(10) . . ?
C27 C28 C30 108.3(12) . . ?
C31 C28 C30 110.6(11) . . ?
C27 C28 C29 109.0(11) . . ?
C31 C28 C29 109.7(12) . . ?
C30 C28 C29 109.0(12) . . ?
C33 O32 W2 140.8(7) . . ?
O32 C33 C34 112.0(10) . . ?
C36 C34 C35 109.0(11) . . ?
C36 C34 C37 109.9(11) . . ?
C35 C34 C37 110.3(11) . . ?
C36 C34 C33 110.5(11) . . ?
C35 C34 C33 107.0(10) . . ?
C37 C34 C33 110.1(11) . . ?
C39 O38 W2 121.2(7) . . ?
O38 C39 C40 111.0(9) . . ?
C43 C40 C42 109.8(11) . . ?
C43 C40 C39 110.2(12) . . ?
C42 C40 C39 112.3(11) . . ?
C43 C40 C41 108.8(12) . . ?
C42 C40 C41 108.8(12) . . ?
C39 C40 C41 106.8(11) . . ?
C45 N44 C49 117.4(12) . . ?
C45 N44 W1 119.5(8) . . ?
C49 N44 W1 123.0(9) . . ?
N44 C45 C46 124.3(13) . . ?
C47 C46 C45 118.6(14) . . ?
C48 C47 C46 115.9(13) . . ?
C47 C48 C49 124.4(14) . . ?
N44 C49 C48 119.3(14) . . ?
C51 C50 C55 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 120.0 . . ?
C50 C55 C56 120.0 . . ?
C61 C60 C65 120.0 . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 C66 120.0 . . ?
C60 C65 C66 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 C76 120.00(6) . . ?
C70 C75 C76 120.0 . . ?
C75 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
_refine_diff_density_max    0.951
_refine_diff_density_min   -1.284
_refine_diff_density_rms    0.163