 
data_ww 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C36 H77 N4 O37 P5' 
_chemical_formula_weight          1312.87 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P21/c
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    13.8655(17) 
_cell_length_b                    25.404(3) 
_cell_length_c                    21.834(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  129.423(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      5941.0(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9929 
_cell_measurement_theta_min      2.4874 
_cell_measurement_theta_max       27.0975
 
_exptl_crystal_description        block
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.468 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2768 
_exptl_absorpt_coefficient_mu     0.255 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9483 
_exptl_absorpt_correction_T_max   0.9531 
_exptl_absorpt_process_details    sadabs
 
_exptl_special_details 
; 
 ? 
; 
 
_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_type  bruker-CCD
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             41600 
_diffrn_reflns_av_R_equivalents   0.0366 
_diffrn_reflns_av_sigmaI/netI     0.0354 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          0.80 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              10449 
_reflns_number_gt                 9542 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0615P)²+1.8934P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10449 
_refine_ls_number_parameters      744 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0401 
_refine_ls_R_factor_gt            0.0344 
_refine_ls_wR_factor_ref          0.1029 
_refine_ls_wR_factor_gt           0.0925 
_refine_ls_goodness_of_fit_ref    1.047 
_refine_ls_restrained_S_all       1.047 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
O1 O -0.3869(2) -0.28574(8) -0.34995(13) 0.0286(5) Uani 1 1 d . . . 
O1W O -0.5155(2) -0.02598(8) -0.71218(14) 0.0395(6) Uani 1 1 d . . . 
H1WG H -0.5245 -0.0624 -0.7048 0.059 Uiso 1 1 d R . . 
H1WE H -0.5644 -0.0046 -0.7048 0.059 Uiso 1 1 d R . . 
O2 O -0.3222(2) -0.38818(8) -0.29059(12) 0.0261(5) Uani 1 1 d . . . 
O3 O -0.11324(19) -0.44602(7) -0.25138(12) 0.0268(4) Uani 1 1 d . . . 
O4 O 0.01935(19) -0.37972(8) -0.27757(13) 0.0298(5) Uani 1 1 d . . . 
O5 O -0.0342(2) -0.28661(8) -0.35039(13) 0.0278(5) Uani 1 1 d . . . 
O6 O -0.26122(19) -0.24271(7) -0.40079(12) 0.0260(4) Uani 1 1 d . . . 
O7 O 0.0847(2) -0.13425(8) -0.21529(13) 0.0272(5) Uani 1 1 d . . . 
O8 O -0.12062(19) -0.08306(8) -0.24822(11) 0.0275(5) Uani 1 1 d . . . 
O9 O -0.2504(2) -0.13815(8) -0.21170(13) 0.0281(5) Uani 1 1 d . . . 
O10 O -0.14214(19) -0.22449(8) -0.10328(13) 0.0256(5) Uani 1 1 d . . . 
O11 O 0.0585(2) -0.27308(8) -0.08159(12) 0.0288(5) Uani 1 1 d . . . 
O12 O 0.2075(2) -0.21938(8) -0.10625(13) 0.0253(5) Uani 1 1 d . . . 
O13 O 0.0322(3) 0.03463(9) -0.09249(14) 0.0522(7) Uani 1 1 d . . . 
O14 O 0.1511(3) 0.05184(9) 0.03172(15) 0.0507(7) Uani 1 1 d . . . 
O15 O -0.3259(3) -0.53965(9) -0.45200(14) 0.0540(8) Uani 1 1 d . . . 
O16 O -0.4575(3) -0.53885(9) -0.57913(15) 0.0538(7) Uani 1 1 d . . . 
O17 O -0.2231(2) -0.10397(9) -0.55198(14) 0.0369(6) Uani 1 1 d . . . 
O18 O -0.0415(2) -0.05966(8) -0.52461(13) 0.0288(5) Uani 1 1 d . . . 
H18 H 0.0281 -0.0477 -0.4893 0.043 Uiso 1 1 calc R . . 
O19 O -0.0097(2) -0.12608(8) -0.42709(15) 0.0338(5) Uani 1 1 d . . . 
H19 H 0.0588 -0.1131 -0.3921 0.051 Uiso 1 1 calc R . . 
O20 O -0.09704(19) -0.03980(8) -0.43642(11) 0.0259(5) Uani 1 1 d . . . 
H20 H -0.1402 -0.0148 -0.4647 0.039 Uiso 1 1 calc R . . 
O21 O 0.2292(2) -0.21633(9) -0.32348(14) 0.0364(6) Uani 1 1 d . . . 
H21 H 0.2332 -0.1842 -0.3190 0.055 Uiso 1 1 calc R . . 
O22 O 0.4506(2) -0.22537(7) -0.19620(11) 0.0264(5) Uani 1 1 d . . . 
O23 O 0.3465(2) -0.29753(7) -0.29925(12) 0.0313(5) Uani 1 1 d . . . 
H23 H 0.3192 -0.3112 -0.2789 0.047 Uiso 1 1 calc R . . 
O24 O 0.4083(2) -0.21576(8) -0.32601(13) 0.0318(5) Uani 1 1 d . . . 
H24 H 0.4128 -0.1836 -0.3214 0.048 Uiso 1 1 calc R . . 
O25 O 0.38777(19) -0.11467(8) -0.34414(12) 0.0243(5) Uani 1 1 d . . . 
O26 O 0.2069(2) -0.05273(8) -0.42043(12) 0.0315(5) Uani 1 1 d . . . 
H26 H 0.2450 -0.0360 -0.4312 0.047 Uiso 1 1 calc R . . 
O27 O 0.3783(2) -0.03879(8) -0.27375(13) 0.0374(6) Uani 1 1 d . . . 
H27 H 0.4196 -0.0216 -0.2816 0.056 Uiso 1 1 calc R . . 
O28 O 0.2286(2) -0.11218(8) -0.32235(13) 0.0301(5) Uani 1 1 d . . . 
O29 O -0.5439(2) -0.13726(8) -0.68950(12) 0.0286(5) Uani 1 1 d . . . 
O30 O -0.4706(2) -0.20962(8) -0.58955(13) 0.0393(6) Uani 1 1 d . . . 
H30 H -0.5321 -0.2274 -0.6227 0.059 Uiso 1 1 calc R . . 
O31 O -0.6058(2) -0.14034(9) -0.60234(14) 0.0353(6) Uani 1 1 d . . . 
H31 H -0.6237 -0.1090 -0.6102 0.053 Uiso 1 1 calc R . . 
O32 O -0.3927(2) -0.11649(8) -0.54409(13) 0.0321(5) Uani 1 1 d . . . 
H32 H -0.3338 -0.1210 -0.5437 0.048 Uiso 1 1 calc R . . 
O33 O -0.73169(18) -0.03062(8) -0.50270(12) 0.0253(5) Uani 1 1 d . . . 
O34 O -0.50525(19) -0.00887(8) -0.41843(12) 0.0240(5) Uani 1 1 d D . . 
H34 H -0.463(4) 0.0117(15) -0.424(3) 0.087(17) Uiso 1 1 d D . . 
O35 O -0.57407(19) -0.10289(7) -0.44645(13) 0.0262(4) Uani 1 1 d . . . 
H35 H -0.5718 -0.1032 -0.4080 0.039 Uiso 1 1 calc R . . 
O36 O -0.61372(19) -0.04800(8) -0.55400(12) 0.0228(4) Uani 1 1 d . . . 
C1 C -0.4786(3) -0.32264(12) -0.36773(19) 0.0309(7) Uani 1 1 d . . . 
H1A H -0.5104 -0.3420 -0.4155 0.037 Uiso 1 1 calc R . . 
H1B H -0.5478 -0.3045 -0.3762 0.037 Uiso 1 1 calc R . . 
C2 C -0.4178(3) -0.35981(12) -0.29855(19) 0.0293(7) Uani 1 1 d . . . 
H2A H -0.3825 -0.3402 -0.2504 0.035 Uiso 1 1 calc R . . 
H2B H -0.4795 -0.3841 -0.3072 0.035 Uiso 1 1 calc R . . 
C3 C -0.2484(3) -0.41913(12) -0.21980(19) 0.0288(7) Uani 1 1 d . . . 
H3A H -0.3009 -0.4335 -0.2088 0.035 Uiso 1 1 calc R . . 
H3B H -0.1849 -0.3973 -0.1752 0.035 Uiso 1 1 calc R . . 
C4 C -0.1878(3) -0.46329(12) -0.2309(2) 0.0310(7) Uani 1 1 d . . . 
H4A H -0.1356 -0.4835 -0.1823 0.037 Uiso 1 1 calc R . . 
H4B H -0.2525 -0.4865 -0.2723 0.037 Uiso 1 1 calc R . . 
C5 C 0.0012(3) -0.42218(14) -0.18853(19) 0.0386(9) Uani 1 1 d . . . 
H5A H 0.0444 -0.4441 -0.1415 0.046 Uiso 1 1 calc R . . 
H5B H -0.0145 -0.3882 -0.1762 0.046 Uiso 1 1 calc R . . 
C6 C 0.0803(3) -0.41540(13) -0.2125(2) 0.0388(9) Uani 1 1 d . . . 
H6A H 0.1616 -0.4017 -0.1683 0.047 Uiso 1 1 calc R . . 
H6B H 0.0922 -0.4491 -0.2277 0.047 Uiso 1 1 calc R . . 
C7 C 0.0968(3) -0.36088(12) -0.29476(19) 0.0289(7) Uani 1 1 d . . . 
H7A H 0.1294 -0.3903 -0.3051 0.035 Uiso 1 1 calc R . . 
H7B H 0.1667 -0.3413 -0.2499 0.035 Uiso 1 1 calc R . . 
C8 C 0.0203(3) -0.32604(12) -0.36600(19) 0.0302(7) Uani 1 1 d . . . 
H8A H 0.0726 -0.3100 -0.3760 0.036 Uiso 1 1 calc R . . 
H8B H -0.0444 -0.3464 -0.4123 0.036 Uiso 1 1 calc R . . 
C9 C -0.1001(3) -0.24798(12) -0.4115(2) 0.0314(7) Uani 1 1 d . . . 
H9A H -0.1599 -0.2648 -0.4626 0.038 Uiso 1 1 calc R . . 
H9B H -0.0425 -0.2275 -0.4129 0.038 Uiso 1 1 calc R . . 
C10 C -0.1663(3) -0.21304(11) -0.3932(2) 0.0317(7) Uani 1 1 d . . . 
H10A H -0.1071 -0.1994 -0.3397 0.038 Uiso 1 1 calc R . . 
H10B H -0.2037 -0.1835 -0.4297 0.038 Uiso 1 1 calc R . . 
C11 C -0.3340(3) -0.21163(12) -0.3887(2) 0.0343(8) Uani 1 1 d . . . 
H11A H -0.3672 -0.1811 -0.4233 0.041 Uiso 1 1 calc R . . 
H11B H -0.2821 -0.1994 -0.3343 0.041 Uiso 1 1 calc R . . 
C12 C -0.4377(3) -0.24424(13) -0.4065(2) 0.0335(8) Uani 1 1 d . . . 
H12A H -0.4929 -0.2228 -0.4040 0.040 Uiso 1 1 calc R . . 
H12B H -0.4856 -0.2588 -0.4595 0.040 Uiso 1 1 calc R . . 
C13 C 0.0543(3) -0.08129(11) -0.2439(2) 0.0293(7) Uani 1 1 d . . . 
H13A H 0.0815 -0.0741 -0.2745 0.035 Uiso 1 1 calc R . . 
H13B H 0.0964 -0.0569 -0.1996 0.035 Uiso 1 1 calc R . . 
C14 C -0.0840(3) -0.07452(11) -0.29471(18) 0.0273(7) Uani 1 1 d . . . 
H14A H -0.1072 -0.0392 -0.3167 0.033 Uiso 1 1 calc R . . 
H14B H -0.1259 -0.0994 -0.3383 0.033 Uiso 1 1 calc R . . 
C15 C -0.2501(3) -0.07324(12) -0.28978(19) 0.0315(7) Uani 1 1 d . . . 
H15A H -0.3004 -0.0957 -0.3362 0.038 Uiso 1 1 calc R . . 
H15B H -0.2697 -0.0369 -0.3072 0.038 Uiso 1 1 calc R . . 
C16 C -0.2782(3) -0.08423(11) -0.23578(19) 0.0295(7) Uani 1 1 d . . . 
H16A H -0.2284 -0.0615 -0.1896 0.035 Uiso 1 1 calc R . . 
H16B H -0.3657 -0.0773 -0.2628 0.035 Uiso 1 1 calc R . . 
C17 C -0.2876(3) -0.15346(12) -0.1664(2) 0.0305(7) Uani 1 1 d . . . 
H17A H -0.3740 -0.1438 -0.1943 0.037 Uiso 1 1 calc R . . 
H17B H -0.2363 -0.1357 -0.1155 0.037 Uiso 1 1 calc R . . 
C18 C -0.2724(3) -0.21173(12) -0.15462(19) 0.0299(7) Uani 1 1 d . . . 
H18A H -0.3091 -0.2238 -0.1314 0.036 Uiso 1 1 calc R . . 
H18B H -0.3148 -0.2292 -0.2053 0.036 Uiso 1 1 calc R . . 
C19 C -0.1233(3) -0.27993(11) -0.0952(2) 0.0296(7) Uani 1 1 d . . . 
H19A H -0.1652 -0.2957 -0.1469 0.036 Uiso 1 1 calc R . . 
H19B H -0.1586 -0.2948 -0.0723 0.036 Uiso 1 1 calc R . . 
C20 C 0.0124(3) -0.29166(12) -0.04324(19) 0.0299(7) Uani 1 1 d . . . 
H20A H 0.0555 -0.2743 0.0076 0.036 Uiso 1 1 calc R . . 
H20B H 0.0262 -0.3293 -0.0342 0.036 Uiso 1 1 calc R . . 
C21 C 0.1839(3) -0.28862(12) -0.04356(19) 0.0293(7) Uani 1 1 d . . . 
H21A H 0.1935 -0.3262 -0.0332 0.035 Uiso 1 1 calc R . . 
H21B H 0.2411 -0.2703 0.0065 0.035 Uiso 1 1 calc R . . 
C22 C 0.2116(3) -0.27509(12) -0.0976(2) 0.0312(7) Uani 1 1 d . . . 
H22A H 0.2937 -0.2881 -0.0756 0.037 Uiso 1 1 calc R . . 
H22B H 0.1505 -0.2915 -0.1489 0.037 Uiso 1 1 calc R . . 
C23 C 0.2307(3) -0.20409(12) -0.15874(19) 0.0303(7) Uani 1 1 d . . . 
H23A H 0.1734 -0.2223 -0.2090 0.036 Uiso 1 1 calc R . . 
H23B H 0.3152 -0.2138 -0.1361 0.036 Uiso 1 1 calc R . . 
C24 C 0.2141(3) -0.14632(13) -0.17189(19) 0.0302(7) Uani 1 1 d . . . 
H24A H 0.2644 -0.1280 -0.1214 0.036 Uiso 1 1 calc R . . 
H24B H 0.2407 -0.1351 -0.2016 0.036 Uiso 1 1 calc R . . 
C25 C 0.0798(3) -0.12354(10) -0.05261(16) 0.0185(6) Uani 1 1 d . . . 
C26 C 0.0606(3) -0.06988(10) -0.06895(16) 0.0205(6) Uani 1 1 d . . . 
H26A H 0.0079 -0.0575 -0.1209 0.025 Uiso 1 1 calc R . . 
C27 C 0.1227(3) -0.03551(10) -0.00540(16) 0.0213(6) Uani 1 1 d . . . 
C28 C 0.2013(3) -0.05194(12) 0.07244(18) 0.0304(7) Uani 1 1 d . . . 
H28A H 0.2411 -0.0278 0.1139 0.037 Uiso 1 1 calc R . . 
C29 C 0.2191(3) -0.10553(12) 0.08676(18) 0.0354(8) Uani 1 1 d . . . 
H29A H 0.2721 -0.1178 0.1387 0.042 Uiso 1 1 calc R . . 
C30 C 0.1585(3) -0.14137(11) 0.02430(18) 0.0286(7) Uani 1 1 d . . . 
H30A H 0.1713 -0.1773 0.0346 0.034 Uiso 1 1 calc R . . 
C31 C -0.3083(3) -0.37911(10) -0.44163(15) 0.0177(5) Uani 1 1 d . . . 
C32 C -0.3095(3) -0.43346(11) -0.44122(16) 0.0197(6) Uani 1 1 d . . . 
H32A H -0.2605 -0.4525 -0.3941 0.024 Uiso 1 1 calc R . . 
C33 C -0.3874(3) -0.45850(10) -0.51451(17) 0.0217(6) Uani 1 1 d . . . 
C34 C -0.4607(3) -0.43192(12) -0.58551(17) 0.0267(7) Uani 1 1 d . . . 
H34A H -0.5120 -0.4499 -0.6334 0.032 Uiso 1 1 calc R . . 
C35 C -0.4557(3) -0.37718(12) -0.58323(17) 0.0283(7) Uani 1 1 d . . . 
H35A H -0.5042 -0.3582 -0.6304 0.034 Uiso 1 1 calc R . . 
C36 C -0.3796(3) -0.35075(10) -0.51173(16) 0.0224(6) Uani 1 1 d . . . 
H36A H -0.3764 -0.3142 -0.5107 0.027 Uiso 1 1 calc R . . 
N1 N 0.0148(2) -0.16027(8) -0.11936(13) 0.0202(5) Uani 1 1 d . . . 
H1WA H 0.0346 -0.1931 -0.1011 0.030 Uiso 1 1 calc R . . 
H1WB H 0.0375 -0.1542 -0.1488 0.030 Uiso 1 1 calc R . . 
H1WC H -0.0673 -0.1558 -0.1488 0.030 Uiso 1 1 calc R . . 
N2 N 0.1006(3) 0.02121(9) -0.02318(16) 0.0303(6) Uani 1 1 d . . . 
N3 N -0.2289(2) -0.35158(8) -0.36530(13) 0.0193(5) Uani 1 1 d . . . 
H3WA H -0.1891 -0.3750 -0.3261 0.029 Uiso 1 1 calc R . . 
H3WB H -0.2760 -0.3311 -0.3606 0.029 Uiso 1 1 calc R . . 
H3WC H -0.1734 -0.3319 -0.3628 0.029 Uiso 1 1 calc R . . 
N4 N -0.3909(3) -0.51642(9) -0.51527(17) 0.0309(6) Uani 1 1 d . . . 
P1 P -0.09846(7) -0.08286(3) -0.48764(5) 0.02187(16) Uani 1 1 d . . . 
P2 P 0.36218(7) -0.23895(3) -0.28276(4) 0.02103(16) Uani 1 1 d . . . 
P3 P 0.30239(8) -0.08215(3) -0.33948(4) 0.02242(17) Uani 1 1 d . . . 
P4 P -0.50295(8) -0.15143(3) -0.60852(5) 0.02399(17) Uani 1 1 d . . . 
P5 P -0.61057(7) -0.04666(3) -0.48386(4) 0.01685(15) Uani 1 1 d . . . 
 
 
_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 
O1 C1 1.421(4) . ? 
O1 C12 1.424(4) . ? 
O1W H1WG 0.9603 . ? 
O1W H1WE 0.9604 . ? 
O2 C2 1.419(4) . ? 
O2 C3 1.430(4) . ? 
O3 C5 1.415(4) . ? 
O3 C4 1.430(4) . ? 
O4 C6 1.425(4) . ? 
O4 C7 1.427(4) . ? 
O5 C8 1.420(4) . ? 
O5 C9 1.424(4) . ? 
O6 C11 1.431(4) . ? 
O6 C10 1.432(4) . ? 
O7 C13 1.429(4) . ? 
O7 C24 1.433(4) . ? 
O8 C14 1.411(4) . ? 
O8 C15 1.428(4) . ? 
O9 C17 1.429(4) . ? 
O9 C16 1.430(4) . ? 
O10 C19 1.423(3) . ? 
O10 C18 1.432(4) . ? 
O11 C20 1.418(4) . ? 
O11 C21 1.427(4) . ? 
O12 C22 1.424(4) . ? 
O12 C23 1.428(4) . ? 
O13 N2 1.218(3) . ? 
O14 N2 1.211(3) . ? 
O15 N4 1.220(4) . ? 
O16 N4 1.219(3) . ? 
O17 P1 1.471(2) . ? 
O18 P1 1.560(2) . ? 
O18 H18 0.8200 . ? 
O19 P1 1.550(2) . ? 
O19 H19 0.8200 . ? 
O20 P1 1.555(2) . ? 
O20 H20 0.8200 . ? 
O21 P2 1.561(2) . ? 
O21 H21 0.8200 . ? 
O22 P2 1.500(2) . ? 
O23 P2 1.514(2) . ? 
O23 H23 0.8200 . ? 
O24 P2 1.553(2) . ? 
O24 H24 0.8200 . ? 
O25 P3 1.499(2) . ? 
O26 P3 1.570(2) . ? 
O26 H26 0.8200 . ? 
O27 P3 1.569(2) . ? 
O27 H27 0.8200 . ? 
O28 P3 1.502(2) . ? 
O29 P4 1.517(2) . ? 
O30 P4 1.524(2) . ? 
O30 H30 0.8200 . ? 
O31 P4 1.541(2) . ? 
O31 H31 0.8200 . ? 
O32 P4 1.540(2) . ? 
O32 H32 0.8200 . ? 
O33 P5 1.509(2) . ? 
O34 P5 1.564(2) . ? 
O34 H34 0.857(10) . ? 
O35 P5 1.5616(19) . ? 
O35 H35 0.8200 . ? 
O36 P5 1.504(2) . ? 
C1 C2 1.506(4) . ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C3 C4 1.512(4) . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C5 C6 1.495(5) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C7 C8 1.494(4) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
C9 C10 1.500(5) . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
C10 H10A 0.9700 . ? 
C10 H10B 0.9700 . ? 
C11 C12 1.482(5) . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
C13 C14 1.495(5) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 C16 1.485(5) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C17 C18 1.494(4) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 C20 1.485(5) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C21 C22 1.494(5) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.485(4) . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C24 H24A 0.9700 . ? 
C24 H24B 0.9700 . ? 
C25 C30 1.374(4) . ? 
C25 C26 1.391(4) . ? 
C25 N1 1.463(3) . ? 
C26 C27 1.383(4) . ? 
C26 H26A 0.9300 . ? 
C27 C28 1.378(4) . ? 
C27 N2 1.473(4) . ? 
C28 C29 1.383(4) . ? 
C28 H28A 0.9300 . ? 
C29 C30 1.393(4) . ? 
C29 H29A 0.9300 . ? 
C30 H30A 0.9300 . ? 
C31 C32 1.381(4) . ? 
C31 C36 1.385(4) . ? 
C31 N3 1.466(3) . ? 
C32 C33 1.392(4) . ? 
C32 H32A 0.9300 . ? 
C33 C34 1.375(4) . ? 
C33 N4 1.472(4) . ? 
C34 C35 1.392(4) . ? 
C34 H34A 0.9300 . ? 
C35 C36 1.382(4) . ? 
C35 H35A 0.9300 . ? 
C36 H36A 0.9300 . ? 
N1 H1WA 0.8900 . ? 
N1 H1WB 0.8900 . ? 
N1 H1WC 0.8900 . ? 
N3 H3WA 0.8900 . ? 
N3 H3WB 0.8900 . ? 
N3 H3WC 0.8900 . ? 
 
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 
C1 O1 C12 112.8(2) . . ? 
H1WG O1W H1WE 109.5 . . ? 
C2 O2 C3 112.5(2) . . ? 
C5 O3 C4 114.6(2) . . ? 
C6 O4 C7 114.0(2) . . ? 
C8 O5 C9 112.6(2) . . ? 
C11 O6 C10 113.1(2) . . ? 
C13 O7 C24 112.8(2) . . ? 
C14 O8 C15 113.4(2) . . ? 
C17 O9 C16 112.5(2) . . ? 
C19 O10 C18 111.2(2) . . ? 
C20 O11 C21 113.8(2) . . ? 
C22 O12 C23 111.5(2) . . ? 
P1 O18 H18 109.5 . . ? 
P1 O19 H19 109.5 . . ? 
P1 O20 H20 109.5 . . ? 
P2 O21 H21 109.5 . . ? 
P2 O23 H23 109.5 . . ? 
P2 O24 H24 109.5 . . ? 
P3 O26 H26 109.5 . . ? 
P3 O27 H27 109.5 . . ? 
P4 O30 H30 109.5 . . ? 
P4 O31 H31 109.5 . . ? 
P4 O32 H32 109.5 . . ? 
P5 O34 H34 125(3) . . ? 
P5 O35 H35 109.5 . . ? 
O1 C1 C2 107.8(3) . . ? 
O1 C1 H1A 110.1 . . ? 
C2 C1 H1A 110.1 . . ? 
O1 C1 H1B 110.1 . . ? 
C2 C1 H1B 110.1 . . ? 
H1A C1 H1B 108.5 . . ? 
O2 C2 C1 109.0(2) . . ? 
O2 C2 H2A 109.9 . . ? 
C1 C2 H2A 109.9 . . ? 
O2 C2 H2B 109.9 . . ? 
C1 C2 H2B 109.9 . . ? 
H2A C2 H2B 108.3 . . ? 
O2 C3 C4 108.8(2) . . ? 
O2 C3 H3A 109.9 . . ? 
C4 C3 H3A 109.9 . . ? 
O2 C3 H3B 109.9 . . ? 
C4 C3 H3B 109.9 . . ? 
H3A C3 H3B 108.3 . . ? 
O3 C4 C3 114.1(2) . . ? 
O3 C4 H4A 108.7 . . ? 
C3 C4 H4A 108.7 . . ? 
O3 C4 H4B 108.7 . . ? 
C3 C4 H4B 108.7 . . ? 
H4A C4 H4B 107.6 . . ? 
O3 C5 C6 109.3(3) . . ? 
O3 C5 H5A 109.8 . . ? 
C6 C5 H5A 109.8 . . ? 
O3 C5 H5B 109.8 . . ? 
C6 C5 H5B 109.8 . . ? 
H5A C5 H5B 108.3 . . ? 
O4 C6 C5 108.7(3) . . ? 
O4 C6 H6A 110.0 . . ? 
C5 C6 H6A 110.0 . . ? 
O4 C6 H6B 110.0 . . ? 
C5 C6 H6B 110.0 . . ? 
H6A C6 H6B 108.3 . . ? 
O4 C7 C8 108.5(2) . . ? 
O4 C7 H7A 110.0 . . ? 
C8 C7 H7A 110.0 . . ? 
O4 C7 H7B 110.0 . . ? 
C8 C7 H7B 110.0 . . ? 
H7A C7 H7B 108.4 . . ? 
O5 C8 C7 107.6(2) . . ? 
O5 C8 H8A 110.2 . . ? 
C7 C8 H8A 110.2 . . ? 
O5 C8 H8B 110.2 . . ? 
C7 C8 H8B 110.2 . . ? 
H8A C8 H8B 108.5 . . ? 
O5 C9 C10 107.3(3) . . ? 
O5 C9 H9A 110.3 . . ? 
C10 C9 H9A 110.3 . . ? 
O5 C9 H9B 110.3 . . ? 
C10 C9 H9B 110.3 . . ? 
H9A C9 H9B 108.5 . . ? 
O6 C10 C9 109.3(2) . . ? 
O6 C10 H10A 109.8 . . ? 
C9 C10 H10A 109.8 . . ? 
O6 C10 H10B 109.8 . . ? 
C9 C10 H10B 109.8 . . ? 
H10A C10 H10B 108.3 . . ? 
O6 C11 C12 108.9(2) . . ? 
O6 C11 H11A 109.9 . . ? 
C12 C11 H11A 109.9 . . ? 
O6 C11 H11B 109.9 . . ? 
C12 C11 H11B 109.9 . . ? 
H11A C11 H11B 108.3 . . ? 
O1 C12 C11 108.9(3) . . ? 
O1 C12 H12A 109.9 . . ? 
C11 C12 H12A 109.9 . . ? 
O1 C12 H12B 109.9 . . ? 
C11 C12 H12B 109.9 . . ? 
H12A C12 H12B 108.3 . . ? 
O7 C13 C14 108.4(2) . . ? 
O7 C13 H13A 110.0 . . ? 
C14 C13 H13A 110.0 . . ? 
O7 C13 H13B 110.0 . . ? 
C14 C13 H13B 110.0 . . ? 
H13A C13 H13B 108.4 . . ? 
O8 C14 C13 109.0(2) . . ? 
O8 C14 H14A 109.9 . . ? 
C13 C14 H14A 109.9 . . ? 
O8 C14 H14B 109.9 . . ? 
C13 C14 H14B 109.9 . . ? 
H14A C14 H14B 108.3 . . ? 
O8 C15 C16 108.7(2) . . ? 
O8 C15 H15A 109.9 . . ? 
C16 C15 H15A 109.9 . . ? 
O8 C15 H15B 109.9 . . ? 
C16 C15 H15B 109.9 . . ? 
H15A C15 H15B 108.3 . . ? 
O9 C16 C15 109.1(2) . . ? 
O9 C16 H16A 109.9 . . ? 
C15 C16 H16A 109.9 . . ? 
O9 C16 H16B 109.9 . . ? 
C15 C16 H16B 109.9 . . ? 
H16A C16 H16B 108.3 . . ? 
O9 C17 C18 108.4(2) . . ? 
O9 C17 H17A 110.0 . . ? 
C18 C17 H17A 110.0 . . ? 
O9 C17 H17B 110.0 . . ? 
C18 C17 H17B 110.0 . . ? 
H17A C17 H17B 108.4 . . ? 
O10 C18 C17 109.2(2) . . ? 
O10 C18 H18A 109.8 . . ? 
C17 C18 H18A 109.8 . . ? 
O10 C18 H18B 109.8 . . ? 
C17 C18 H18B 109.8 . . ? 
H18A C18 H18B 108.3 . . ? 
O10 C19 C20 109.7(2) . . ? 
O10 C19 H19A 109.7 . . ? 
C20 C19 H19A 109.7 . . ? 
O10 C19 H19B 109.7 . . ? 
C20 C19 H19B 109.7 . . ? 
H19A C19 H19B 108.2 . . ? 
O11 C20 C19 108.1(2) . . ? 
O11 C20 H20A 110.1 . . ? 
C19 C20 H20A 110.1 . . ? 
O11 C20 H20B 110.1 . . ? 
C19 C20 H20B 110.1 . . ? 
H20A C20 H20B 108.4 . . ? 
O11 C21 C22 107.8(2) . . ? 
O11 C21 H21A 110.1 . . ? 
C22 C21 H21A 110.1 . . ? 
O11 C21 H21B 110.1 . . ? 
C22 C21 H21B 110.1 . . ? 
H21A C21 H21B 108.5 . . ? 
O12 C22 C21 108.9(2) . . ? 
O12 C22 H22A 109.9 . . ? 
C21 C22 H22A 109.9 . . ? 
O12 C22 H22B 109.9 . . ? 
C21 C22 H22B 109.9 . . ? 
H22A C22 H22B 108.3 . . ? 
O12 C23 C24 109.7(2) . . ? 
O12 C23 H23A 109.7 . . ? 
C24 C23 H23A 109.7 . . ? 
O12 C23 H23B 109.7 . . ? 
C24 C23 H23B 109.7 . . ? 
H23A C23 H23B 108.2 . . ? 
O7 C24 C23 108.3(3) . . ? 
O7 C24 H24A 110.0 . . ? 
C23 C24 H24A 110.0 . . ? 
O7 C24 H24B 110.0 . . ? 
C23 C24 H24B 110.0 . . ? 
H24A C24 H24B 108.4 . . ? 
C30 C25 C26 120.7(3) . . ? 
C30 C25 N1 121.1(2) . . ? 
C26 C25 N1 118.2(2) . . ? 
C27 C26 C25 117.8(2) . . ? 
C27 C26 H26A 121.1 . . ? 
C25 C26 H26A 121.1 . . ? 
C28 C27 C26 123.2(3) . . ? 
C28 C27 N2 119.4(2) . . ? 
C26 C27 N2 117.4(2) . . ? 
C27 C28 C29 117.7(3) . . ? 
C27 C28 H28A 121.2 . . ? 
C29 C28 H28A 121.2 . . ? 
C28 C29 C30 120.8(3) . . ? 
C28 C29 H29A 119.6 . . ? 
C30 C29 H29A 119.6 . . ? 
C25 C30 C29 119.9(3) . . ? 
C25 C30 H30A 120.1 . . ? 
C29 C30 H30A 120.1 . . ? 
C32 C31 C36 121.6(2) . . ? 
C32 C31 N3 118.2(2) . . ? 
C36 C31 N3 120.1(2) . . ? 
C31 C32 C33 117.0(2) . . ? 
C31 C32 H32A 121.5 . . ? 
C33 C32 H32A 121.5 . . ? 
C34 C33 C32 123.4(2) . . ? 
C34 C33 N4 118.9(3) . . ? 
C32 C33 N4 117.8(2) . . ? 
C33 C34 C35 117.8(3) . . ? 
C33 C34 H34A 121.1 . . ? 
C35 C34 H34A 121.1 . . ? 
C36 C35 C34 120.7(3) . . ? 
C36 C35 H35A 119.6 . . ? 
C34 C35 H35A 119.6 . . ? 
C35 C36 C31 119.5(2) . . ? 
C35 C36 H36A 120.2 . . ? 
C31 C36 H36A 120.2 . . ? 
C25 N1 H1WA 109.5 . . ? 
C25 N1 H1WB 109.5 . . ? 
H1WA N1 H1WB 109.5 . . ? 
C25 N1 H1WC 109.5 . . ? 
H1WA N1 H1WC 109.5 . . ? 
H1WB N1 H1WC 109.5 . . ? 
O14 N2 O13 123.7(3) . . ? 
O14 N2 C27 118.4(3) . . ? 
O13 N2 C27 117.9(2) . . ? 
C31 N3 H3WA 109.5 . . ? 
C31 N3 H3WB 109.5 . . ? 
H3WA N3 H3WB 109.5 . . ? 
C31 N3 H3WC 109.5 . . ? 
H3WA N3 H3WC 109.5 . . ? 
H3WB N3 H3WC 109.5 . . ? 
O16 N4 O15 123.2(2) . . ? 
O16 N4 C33 118.4(3) . . ? 
O15 N4 C33 118.4(3) . . ? 
O17 P1 O19 111.78(14) . . ? 
O17 P1 O20 114.44(13) . . ? 
O19 P1 O20 104.13(12) . . ? 
O17 P1 O18 108.50(13) . . ? 
O19 P1 O18 108.70(12) . . ? 
O20 P1 O18 109.09(12) . . ? 
O22 P2 O23 113.87(11) . . ? 
O22 P2 O24 110.85(13) . . ? 
O23 P2 O24 106.31(13) . . ? 
O22 P2 O21 110.95(13) . . ? 
O23 P2 O21 106.67(13) . . ? 
O24 P2 O21 107.88(12) . . ? 
O25 P3 O28 115.42(11) . . ? 
O25 P3 O27 110.43(13) . . ? 
O28 P3 O27 107.23(13) . . ? 
O25 P3 O26 108.89(12) . . ? 
O28 P3 O26 107.54(12) . . ? 
O27 P3 O26 106.97(12) . . ? 
O29 P4 O30 112.00(12) . . ? 
O29 P4 O32 110.33(13) . . ? 
O30 P4 O32 111.14(13) . . ? 
O29 P4 O31 112.09(14) . . ? 
O30 P4 O31 106.42(14) . . ? 
O32 P4 O31 104.56(12) . . ? 
O36 P5 O33 114.87(12) . . ? 
O36 P5 O35 107.58(11) . . ? 
O33 P5 O35 108.93(11) . . ? 
O36 P5 O34 110.51(11) . . ? 
O33 P5 O34 108.37(12) . . ? 
O35 P5 O34 106.22(12) . . ? 
 
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 
C12 O1 C1 C2 -172.1(2) . . . . ? 
C3 O2 C2 C1 172.0(2) . . . . ? 
O1 C1 C2 O2 -63.5(3) . . . . ? 
C2 O2 C3 C4 157.1(3) . . . . ? 
C5 O3 C4 C3 72.6(3) . . . . ? 
O2 C3 C4 O3 56.6(3) . . . . ? 
C4 O3 C5 C6 169.2(2) . . . . ? 
C7 O4 C6 C5 166.8(3) . . . . ? 
O3 C5 C6 O4 64.1(4) . . . . ? 
C6 O4 C7 C8 177.5(3) . . . . ? 
C9 O5 C8 C7 174.5(2) . . . . ? 
O4 C7 C8 O5 54.4(3) . . . . ? 
C8 O5 C9 C10 172.8(2) . . . . ? 
C11 O6 C10 C9 -176.7(3) . . . . ? 
O5 C9 C10 O6 -66.8(3) . . . . ? 
C10 O6 C11 C12 173.8(3) . . . . ? 
C1 O1 C12 C11 -173.2(3) . . . . ? 
O6 C11 C12 O1 65.5(3) . . . . ? 
C24 O7 C13 C14 174.4(2) . . . . ? 
C15 O8 C14 C13 175.1(2) . . . . ? 
O7 C13 C14 O8 62.0(3) . . . . ? 
C14 O8 C15 C16 179.1(2) . . . . ? 
C17 O9 C16 C15 -173.6(2) . . . . ? 
O8 C15 C16 O9 -60.4(3) . . . . ? 
C16 O9 C17 C18 171.7(2) . . . . ? 
C19 O10 C18 C17 -175.5(3) . . . . ? 
O9 C17 C18 O10 68.4(3) . . . . ? 
C18 O10 C19 C20 178.6(2) . . . . ? 
C21 O11 C20 C19 -171.3(3) . . . . ? 
O10 C19 C20 O11 -64.1(3) . . . . ? 
C20 O11 C21 C22 169.7(3) . . . . ? 
C23 O12 C22 C21 -178.8(3) . . . . ? 
O11 C21 C22 O12 64.8(3) . . . . ? 
C22 O12 C23 C24 174.9(3) . . . . ? 
C13 O7 C24 C23 -169.1(2) . . . . ? 
O12 C23 C24 O7 -67.3(3) . . . . ? 
C30 C25 C26 C27 -0.4(4) . . . . ? 
N1 C25 C26 C27 -179.9(2) . . . . ? 
C25 C26 C27 C28 -0.2(4) . . . . ? 
C25 C26 C27 N2 -179.2(3) . . . . ? 
C26 C27 C28 C29 0.6(5) . . . . ? 
N2 C27 C28 C29 179.6(3) . . . . ? 
C27 C28 C29 C30 -0.4(5) . . . . ? 
C26 C25 C30 C29 0.6(5) . . . . ? 
N1 C25 C30 C29 -179.9(3) . . . . ? 
C28 C29 C30 C25 -0.2(5) . . . . ? 
C36 C31 C32 C33 -1.1(4) . . . . ? 
N3 C31 C32 C33 178.9(3) . . . . ? 
C31 C32 C33 C34 0.4(4) . . . . ? 
C31 C32 C33 N4 -179.4(3) . . . . ? 
C32 C33 C34 C35 0.2(5) . . . . ? 
N4 C33 C34 C35 -180.0(3) . . . . ? 
C33 C34 C35 C36 -0.2(5) . . . . ? 
C34 C35 C36 C31 -0.4(5) . . . . ? 
C32 C31 C36 C35 1.1(4) . . . . ? 
N3 C31 C36 C35 -178.8(3) . . . . ? 
C28 C27 N2 O14 -1.3(5) . . . . ? 
C26 C27 N2 O14 177.8(3) . . . . ? 
C28 C27 N2 O13 178.9(3) . . . . ? 
C26 C27 N2 O13 -2.1(4) . . . . ? 
C34 C33 N4 O16 1.1(5) . . . . ? 
C32 C33 N4 O16 -179.0(3) . . . . ? 
C34 C33 N4 O15 -179.7(3) . . . . ? 
C32 C33 N4 O15 0.2(4) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.467 
_refine_diff_density_min   -0.456 
_refine_diff_density_rms    0.061 
