# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014


data_sb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H45 N5 O11, C7 H8'
_chemical_formula_sum            'C37 H53 N5 O11'
_chemical_formula_weight         743.84
_chemical_absolute_configuration rm

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.579(15)
_cell_length_b                   24.34(2)
_cell_length_c                   14.063(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.30(4)
_cell_angle_gamma                90.00
_cell_volume                     4064(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.01

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.162
_exptl_crystal_density_meas      1.216
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592.0
_exptl_crystal_F_000'            1592.81
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         4
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  0.5(1)
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34633
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.00
_reflns_number_total             14432
_reflns_number_gt                13362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0938P)²+0.8842P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_number_reflns         14432
_refine_ls_number_parameters     977
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_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_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 0.44890(18) 0.28834(9) -0.22022(15) 0.0207(4) Uani 1 1 d . . .
N1 N 0.3573(2) 0.28540(10) -0.10841(18) 0.0194(5) Uani 1 1 d . . .
H1 H 0.3571 0.3207 -0.1107 0.023 Uiso 1 1 calc R . .
O3 O 1.10807(18) 0.03693(9) 0.40663(15) 0.0207(4) Uani 1 1 d . . .
O4 O 0.99605(17) 0.10280(9) 0.30587(15) 0.0206(4) Uani 1 1 d . . .
O5 O 0.79012(18) 0.04034(9) 0.38447(16) 0.0217(4) Uani 1 1 d . . .
O6 O 0.2399(2) -0.16211(10) 0.12519(19) 0.0301(5) Uani 1 1 d . . .
O7 O 0.1865(2) -0.07504(10) 0.13625(19) 0.0305(5) Uani 1 1 d . . .
O8 O 0.03447(19) -0.14009(10) -0.08435(18) 0.0270(5) Uani 1 1 d . . .
O9 O -0.00630(19) -0.05278(10) -0.05796(17) 0.0258(5) Uani 1 1 d . . .
O10 O 0.44793(19) -0.05054(9) 0.24628(15) 0.0238(5) Uani 1 1 d . . .
O11 O 0.47900(19) 0.25188(9) 0.09611(17) 0.0271(5) Uani 1 1 d . . .
O12 O 0.40671(19) 0.20498(9) -0.16513(16) 0.0223(4) Uani 1 1 d . . .
O13 O 0.8452(2) -0.06156(11) 0.59600(16) 0.0305(6) Uani 1 1 d . . .
O14 O 0.01604(17) 0.08118(9) -0.18202(15) 0.0196(4) Uani 1 1 d . . .
O15 O 0.17942(18) 0.12925(10) -0.10885(16) 0.0236(5) Uani 1 1 d . . .
O16 O 0.89935(19) -0.13043(9) 0.22023(17) 0.0257(5) Uani 1 1 d . . .
O17 O 0.8420(2) -0.18986(9) 0.31687(17) 0.0259(5) Uani 1 1 d . . .
O18 O 0.99442(18) -0.01145(10) 0.59325(15) 0.0227(4) Uani 1 1 d . . .
O19 O 0.64106(18) -0.09313(9) 0.07953(14) 0.0196(4) Uani 1 1 d . . .
O20 O 0.7682(2) 0.21202(10) 0.02008(18) 0.0336(6) Uani 1 1 d . . .
N9 N 0.8933(2) 0.27329(10) 0.20314(18) 0.0173(5) Uani 1 1 d . . .
H9 H 0.9099 0.3038 0.1806 0.021 Uiso 1 1 calc R . .
O22 O 0.80814(19) 0.32574(9) 0.28514(16) 0.0234(5) Uani 1 1 d . . .
O23 O 0.80682(18) 0.23189(9) 0.30341(15) 0.0218(4) Uani 1 1 d . . .
O24 O 0.33916(17) 0.01318(9) -0.12577(15) 0.0215(4) Uani 1 1 d . . .
N2 N 0.3709(2) 0.17337(10) 0.05372(17) 0.0168(5) Uani 1 1 d . . .
H2 H 0.3077 0.1615 0.0134 0.020 Uiso 1 1 calc R . .
N3 N 0.7086(2) 0.12409(10) 0.32955(17) 0.0153(5) Uani 1 1 d . . .
H3 H 0.7208 0.1589 0.3362 0.018 Uiso 1 1 calc R . .
N4 N 0.99929(19) 0.08847(10) 0.46758(17) 0.0164(5) Uani 1 1 d . . .
H4 H 1.0373 0.0760 0.5262 0.020 Uiso 1 1 calc R . .
N10 N 0.3644(2) -0.03643(10) 0.07814(18) 0.0165(5) Uani 1 1 d . . .
H10A H 0.3488 -0.0134 0.0291 0.020 Uiso 1 1 calc R . .
N5 N 0.7381(2) -0.05301(10) 0.22891(17) 0.0153(5) Uani 1 1 d . . .
H5 H 0.7676 -0.0233 0.2595 0.018 Uiso 1 1 calc R . .
N6 N 0.45796(19) 0.08604(10) -0.12072(16) 0.0141(4) Uani 1 1 d . . .
H6 H 0.4613 0.1171 -0.1487 0.017 Uiso 1 1 calc R . .
N8 N 0.8171(2) 0.13880(10) 0.12767(17) 0.0154(5) Uani 1 1 d . . .
H8 H 0.8671 0.1283 0.1827 0.018 Uiso 1 1 calc R . .
C1 C 0.4024(3) 0.23234(17) -0.3749(3) 0.0339(8) Uani 1 1 d . . .
H1A H 0.3875 0.1987 -0.3461 0.051 Uiso 1 1 calc R . .
H1B H 0.4265 0.2242 -0.4315 0.051 Uiso 1 1 calc R . .
H1C H 0.3352 0.2542 -0.3969 0.051 Uiso 1 1 calc R . .
C2 C 0.4951(3) 0.26408(13) -0.2959(2) 0.0228(6) Uani 1 1 d . . .
C3 C 0.4061(2) 0.25567(12) -0.1647(2) 0.0172(6) Uani 1 1 d . . .
C4 C 0.3053(3) 0.25672(12) -0.0444(2) 0.0195(6) Uani 1 1 d . . .
H4A H 0.2528 0.2292 -0.0848 0.023 Uiso 1 1 calc R . .
C5 C 0.3959(2) 0.22759(12) 0.0422(2) 0.0177(6) Uani 1 1 d . . .
C6 C 0.4371(2) 0.13512(11) 0.12407(19) 0.0134(5) Uani 1 1 d . . .
C7 C 0.5407(2) 0.14855(11) 0.1962(2) 0.0143(5) Uani 1 1 d . . .
H7A H 0.5689 0.1841 0.2006 0.017 Uiso 1 1 calc R . .
C8 C 0.6012(2) 0.10735(11) 0.26163(19) 0.0131(5) Uani 1 1 d . . .
C9 C 0.7934(2) 0.09087(12) 0.3846(2) 0.0147(5) Uani 1 1 d . . .
C10 C 0.8990(2) 0.12178(12) 0.4528(2) 0.0169(5) Uani 1 1 d . . .
H10 H 0.9070 0.1564 0.4203 0.020 Uiso 1 1 calc R . .
C11 C 1.0317(2) 0.07742(12) 0.3853(2) 0.0172(5) Uani 1 1 d . . .
C12 C 1.1448(2) 0.01088(13) 0.3255(2) 0.0193(6) Uani 1 1 d . . .
C13 C 1.2177(3) 0.05055(16) 0.2905(3) 0.0321(8) Uani 1 1 d . . .
H13A H 1.1740 0.0822 0.2603 0.048 Uiso 1 1 calc R . .
H13B H 1.2444 0.0327 0.2419 0.048 Uiso 1 1 calc R . .
H13C H 1.2808 0.0618 0.3472 0.048 Uiso 1 1 calc R . .
C14 C 1.2120(3) -0.03844(15) 0.3800(2) 0.0295(7) Uani 1 1 d . . .
H14A H 1.2687 -0.0264 0.4407 0.044 Uiso 1 1 calc R . .
H14B H 1.2472 -0.0561 0.3371 0.044 Uiso 1 1 calc R . .
H14C H 1.1624 -0.0639 0.3964 0.044 Uiso 1 1 calc R . .
C15 C 1.0408(3) -0.00705(15) 0.2382(2) 0.0255(7) Uani 1 1 d . . .
H15A H 0.9858 -0.0222 0.2646 0.038 Uiso 1 1 calc R . .
H15B H 1.0621 -0.0343 0.1987 0.038 Uiso 1 1 calc R . .
H15C H 1.0093 0.0241 0.1967 0.038 Uiso 1 1 calc R . .
C16 C 0.3959(2) 0.08105(11) 0.11664(19) 0.0137(5) Uani 1 1 d . . .
H16 H 0.3276 0.0721 0.0680 0.016 Uiso 1 1 calc R . .
C17 C 0.4582(2) 0.04068(11) 0.18296(19) 0.0135(5) Uani 1 1 d . . .
C18 C 0.5599(2) 0.05389(11) 0.2577(2) 0.0149(5) Uani 1 1 d . . .
H18 H 0.5992 0.0276 0.3039 0.018 Uiso 1 1 calc R . .
C19 C 0.4224(2) -0.01923(12) 0.1731(2) 0.0160(5) Uani 1 1 d . . .
C20 C 0.3280(2) -0.09351(12) 0.0581(2) 0.0169(5) Uani 1 1 d . . .
H20 H 0.3938 -0.1177 0.0813 0.020 Uiso 1 1 calc R . .
C21 C 0.2460(3) -0.10807(13) 0.1134(2) 0.0196(6) Uani 1 1 d . . .
C22 C 0.1527(3) -0.18048(18) 0.1653(3) 0.0414(9) Uani 1 1 d . . .
H22A H 0.1643 -0.1636 0.2296 0.062 Uiso 1 1 calc R . .
H22B H 0.1564 -0.2197 0.1730 0.062 Uiso 1 1 calc R . .
H22C H 0.0801 -0.1703 0.1196 0.062 Uiso 1 1 calc R . .
C23 C 0.2682(2) -0.10203(13) -0.0568(2) 0.0190(6) Uani 1 1 d . . .
H23A H 0.3205 -0.0926 -0.0918 0.023 Uiso 1 1 calc R . .
H23B H 0.2496 -0.1406 -0.0691 0.023 Uiso 1 1 calc R . .
C24 C 0.1592(3) -0.06771(13) -0.1022(2) 0.0226(6) Uani 1 1 d . . .
H24A H 0.1725 -0.0307 -0.0753 0.027 Uiso 1 1 calc R . .
H24B H 0.1419 -0.0654 -0.1746 0.027 Uiso 1 1 calc R . .
C25 C 0.0576(2) -0.09169(13) -0.0801(2) 0.0193(6) Uani 1 1 d . . .
C26 C -0.1020(3) -0.07306(15) -0.0306(3) 0.0332(8) Uani 1 1 d . . .
H26A H -0.1514 -0.0937 -0.0858 0.050 Uiso 1 1 calc R . .
H26B H -0.1421 -0.0425 -0.0158 0.050 Uiso 1 1 calc R . .
H26C H -0.0750 -0.0963 0.0276 0.050 Uiso 1 1 calc R . .
C27 C 0.5976(3) 0.22804(15) -0.2421(3) 0.0303(7) Uani 1 1 d . . .
H27A H 0.6440 0.2464 -0.1824 0.045 Uiso 1 1 calc R . .
H27B H 0.6404 0.2216 -0.2862 0.045 Uiso 1 1 calc R . .
H27C H 0.5724 0.1936 -0.2239 0.045 Uiso 1 1 calc R . .
C28 C 0.5287(3) 0.31501(15) -0.3420(3) 0.0309(7) Uani 1 1 d . . .
H28A H 0.4632 0.3371 -0.3732 0.046 Uiso 1 1 calc R . .
H28B H 0.5617 0.3041 -0.3917 0.046 Uiso 1 1 calc R . .
H28C H 0.5825 0.3359 -0.2902 0.046 Uiso 1 1 calc R . .
C29 C 0.2399(3) 0.29688(15) 0.0007(3) 0.0299(8) Uani 1 1 d . . .
H29A H 0.2905 0.3243 0.0398 0.045 Uiso 1 1 calc R . .
H29B H 0.2072 0.2770 0.0432 0.045 Uiso 1 1 calc R . .
H29C H 0.1813 0.3143 -0.0527 0.045 Uiso 1 1 calc R . .
C30 C 0.8850(3) 0.13418(15) 0.5555(2) 0.0265(7) Uani 1 1 d . . .
H30A H 0.8786 0.1003 0.5881 0.040 Uiso 1 1 calc R . .
H30B H 0.8183 0.1558 0.5454 0.040 Uiso 1 1 calc R . .
H30C H 0.9495 0.1542 0.5969 0.040 Uiso 1 1 calc R . .
C31 C 0.8531(4) -0.0380(2) 0.6928(3) 0.0490(12) Uani 1 1 d . . .
H31A H 0.9307 -0.0307 0.7305 0.074 Uiso 1 1 calc R . .
H31B H 0.8228 -0.0634 0.7294 0.074 Uiso 1 1 calc R . .
H31C H 0.8112 -0.0043 0.6825 0.074 Uiso 1 1 calc R . .
C32 C 0.9191(2) -0.04398(12) 0.5539(2) 0.0170(5) Uani 1 1 d . . .
C33 C 0.8992(2) -0.06995(12) 0.4512(2) 0.0167(5) Uani 1 1 d . . .
H33A H 0.9513 -0.1003 0.4586 0.020 Uiso 1 1 calc R . .
H33B H 0.9159 -0.0430 0.4073 0.020 Uiso 1 1 calc R . .
C34 C 0.7778(2) -0.09134(12) 0.4002(2) 0.0167(5) Uani 1 1 d . . .
H34A H 0.7252 -0.0642 0.4086 0.020 Uiso 1 1 calc R . .
H34B H 0.7677 -0.1246 0.4342 0.020 Uiso 1 1 calc R . .
C35 C 0.7493(2) -0.10371(11) 0.2865(2) 0.0155(5) Uani 1 1 d . . .
H35 H 0.6770 -0.1231 0.2631 0.019 Uiso 1 1 calc R . .
C36 C 0.6825(2) -0.05135(12) 0.1286(2) 0.0143(5) Uani 1 1 d . . .
C37 C 0.6710(2) 0.00480(11) 0.08031(19) 0.0125(5) Uani 1 1 d . . .
C38 C 0.5746(2) 0.01560(11) -0.00448(19) 0.0138(5) Uani 1 1 d . . .
H38 H 0.5243 -0.0123 -0.0349 0.017 Uiso 1 1 calc R . .
C39 C 0.5571(2) 0.06940(11) -0.04116(19) 0.0127(5) Uani 1 1 d . . .
C40 C 0.3579(2) 0.05787(12) -0.1574(2) 0.0149(5) Uani 1 1 d . . .
C41 C 0.2695(2) 0.08626(12) -0.24746(19) 0.0147(5) Uani 1 1 d . . .
H41 H 0.2824 0.1260 -0.2429 0.018 Uiso 1 1 calc R . .
N7 N 0.15570(19) 0.07488(10) -0.24642(17) 0.0162(5) Uani 1 1 d . . .
H7 H 0.1111 0.0541 -0.2916 0.019 Uiso 1 1 calc R . .
C43 C 0.1215(2) 0.09757(12) -0.1734(2) 0.0161(5) Uani 1 1 d . . .
C44 C -0.0415(2) 0.10523(13) -0.1135(2) 0.0205(6) Uani 1 1 d . . .
C45 C 0.0217(3) 0.08961(14) -0.0049(2) 0.0247(6) Uani 1 1 d . . .
H45A H 0.0361 0.0508 -0.0007 0.037 Uiso 1 1 calc R . .
H45B H -0.0229 0.0990 0.0365 0.037 Uiso 1 1 calc R . .
H45C H 0.0919 0.1092 0.0182 0.037 Uiso 1 1 calc R . .
C46 C -0.1573(3) 0.07738(17) -0.1518(3) 0.0315(8) Uani 1 1 d . . .
H46A H -0.1925 0.0853 -0.2221 0.047 Uiso 1 1 calc R . .
H46B H -0.2037 0.0910 -0.1148 0.047 Uiso 1 1 calc R . .
H46C H -0.1483 0.0384 -0.1424 0.047 Uiso 1 1 calc R . .
C47 C -0.0538(3) 0.16732(15) -0.1307(2) 0.0286(7) Uani 1 1 d . . .
H47A H 0.0181 0.1847 -0.1006 0.043 Uiso 1 1 calc R . .
H47B H -0.1063 0.1815 -0.1004 0.043 Uiso 1 1 calc R . .
H47C H -0.0809 0.1748 -0.2017 0.043 Uiso 1 1 calc R . .
C48 C 0.2805(2) 0.06502(15) -0.3468(2) 0.0233(6) Uani 1 1 d . . .
H48A H 0.2686 0.0260 -0.3513 0.035 Uiso 1 1 calc R . .
H48B H 0.3546 0.0731 -0.3485 0.035 Uiso 1 1 calc R . .
H48C H 0.2253 0.0827 -0.4026 0.035 Uiso 1 1 calc R . .
C49 C 0.8397(2) -0.14120(12) 0.2685(2) 0.0171(5) Uani 1 1 d . . .
C50 C 0.9192(4) -0.23052(16) 0.3010(3) 0.0373(9) Uani 1 1 d . . .
H50A H 0.9136 -0.2307 0.2313 0.056 Uiso 1 1 calc R . .
H50B H 0.9000 -0.2662 0.3196 0.056 Uiso 1 1 calc R . .
H50C H 0.9949 -0.2215 0.3417 0.056 Uiso 1 1 calc R . .
C51 C 0.7498(2) 0.04576(11) 0.12111(19) 0.0134(5) Uani 1 1 d . . .
H51 H 0.8137 0.0379 0.1759 0.016 Uiso 1 1 calc R . .
C52 C 0.7334(2) 0.09942(11) 0.07964(19) 0.0122(5) Uani 1 1 d . . .
C53 C 0.6361(2) 0.11177(11) -0.00113(19) 0.0127(5) Uani 1 1 d . . .
H53 H 0.6236 0.1471 -0.0278 0.015 Uiso 1 1 calc R . .
C54 C 0.8286(2) 0.19107(12) 0.0981(2) 0.0168(5) Uani 1 1 d . . .
C55 C 0.9309(2) 0.22146(11) 0.1720(2) 0.0154(5) Uani 1 1 d . . .
H55 H 0.9643 0.1984 0.2315 0.018 Uiso 1 1 calc R . .
C56 C 0.8331(2) 0.27377(12) 0.2668(2) 0.0159(5) Uani 1 1 d . . .
C57 C 0.7491(3) 0.33750(13) 0.3584(2) 0.0242(7) Uani 1 1 d . . .
C58 C 0.6346(3) 0.30942(18) 0.3292(4) 0.0419(10) Uani 1 1 d . . .
H58A H 0.5927 0.3176 0.2601 0.063 Uiso 1 1 calc R . .
H58B H 0.5939 0.3226 0.3716 0.063 Uiso 1 1 calc R . .
H58C H 0.6448 0.2704 0.3374 0.063 Uiso 1 1 calc R . .
C59 C 0.7399(3) 0.40051(15) 0.3532(3) 0.0290(7) Uani 1 1 d . . .
H59A H 0.8140 0.4163 0.3760 0.044 Uiso 1 1 calc R . .
H59B H 0.6985 0.4130 0.3955 0.044 Uiso 1 1 calc R . .
H59C H 0.7014 0.4116 0.2850 0.044 Uiso 1 1 calc R . .
C60 C 0.8229(4) 0.31853(16) 0.4645(3) 0.0378(9) Uani 1 1 d . . .
H60A H 0.8355 0.2797 0.4638 0.057 Uiso 1 1 calc R . .
H60B H 0.7852 0.3267 0.5121 0.057 Uiso 1 1 calc R . .
H60C H 0.8939 0.3374 0.4836 0.057 Uiso 1 1 calc R . .
C61 C 1.0190(2) 0.23250(13) 0.1214(2) 0.0185(6) Uani 1 1 d . . .
H61A H 0.9842 0.2507 0.0582 0.028 Uiso 1 1 calc R . .
H61B H 1.0510 0.1983 0.1101 0.028 Uiso 1 1 calc R . .
H61C H 1.0774 0.2555 0.1642 0.028 Uiso 1 1 calc R . .
C62 C 0.1079(4) 0.2435(3) 0.4478(3) 0.0546(13) Uani 1 1 d . . .
H62A H 0.0327 0.2400 0.4010 0.082 Uiso 1 1 calc R . .
H62B H 0.1132 0.2762 0.4871 0.082 Uiso 1 1 calc R . .
H62C H 0.1253 0.2121 0.4915 0.082 Uiso 1 1 calc R . .
C63 C 0.1909(3) 0.24687(18) 0.3901(3) 0.0352(8) Uani 1 1 d . . .
C64 C 0.2361(3) 0.19917(17) 0.3665(3) 0.0349(8) Uani 1 1 d . . .
H64 H 0.2139 0.1655 0.3851 0.042 Uiso 1 1 calc R . .
C65 C 0.3145(3) 0.2001(2) 0.3151(3) 0.0414(9) Uani 1 1 d . . .
H65 H 0.3438 0.1674 0.2999 0.050 Uiso 1 1 calc R . .
C66 C 0.3477(4) 0.2497(2) 0.2875(3) 0.0455(11) Uani 1 1 d . . .
H66 H 0.3995 0.2506 0.2532 0.055 Uiso 1 1 calc R . .
C67 C 0.2234(4) 0.2967(2) 0.3605(3) 0.0486(11) Uani 1 1 d . . .
H67 H 0.1923 0.3294 0.3734 0.058 Uiso 1 1 calc R . .
C68 C 0.3049(4) 0.2973(2) 0.3101(3) 0.0533(12) Uani 1 1 d . . .
H68 H 0.3291 0.3308 0.2925 0.064 Uiso 1 1 calc R . .
C69 C 0.5533(4) -0.0564(2) 0.6757(4) 0.0539(12) Uani 1 1 d . . .
H69 H 0.5523 -0.0890 0.7100 0.065 Uiso 1 1 calc R . .
C70 C 0.5360(4) -0.0571(3) 0.5765(4) 0.0552(12) Uani 1 1 d . . .
H70 H 0.5239 -0.0908 0.5436 0.066 Uiso 1 1 calc R . .
C71 C 0.5352(4) -0.0090(3) 0.5188(3) 0.0562(14) Uani 1 1 d . . .
H71 H 0.5224 -0.0104 0.4498 0.067 Uiso 1 1 calc R . .
C72 C 0.5556(3) 0.0420(2) 0.5744(4) 0.0529(12) Uani 1 1 d . . .
C73 C 0.5545(5) 0.0941(3) 0.5196(5) 0.0813(19) Uani 1 1 d . . .
H73A H 0.4893 0.0950 0.4600 0.122 Uiso 1 1 calc R . .
H73B H 0.6213 0.0964 0.5010 0.122 Uiso 1 1 calc R . .
H73C H 0.5523 0.1245 0.5622 0.122 Uiso 1 1 calc R . .
C74 C 0.5719(4) -0.0083(2) 0.7255(4) 0.0564(13) Uani 1 1 d . . .
H74 H 0.5838 -0.0082 0.7944 0.068 Uiso 1 1 calc R . .
C75 C 0.5739(3) 0.0401(2) 0.6780(3) 0.0428(10) Uani 1 1 d . . .
H75 H 0.5876 0.0726 0.7150 0.051 Uiso 1 1 calc R . .


_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 C3 1.346(4) . ?
O1 C2 1.493(4) . ?
N1 C3 1.360(4) . ?
N1 C4 1.454(4) . ?
N1 H1 0.8600 . ?
O3 C11 1.340(4) . ?
O3 C12 1.505(4) . ?
O4 C11 1.225(4) . ?
O5 C9 1.230(4) . ?
O6 C21 1.331(4) . ?
O6 C22 1.459(5) . ?
O7 C21 1.212(4) . ?
O8 C25 1.210(4) . ?
O9 C25 1.344(4) . ?
O9 C26 1.464(4) . ?
O10 C19 1.235(4) . ?
O11 C5 1.222(4) . ?
O12 C3 1.234(4) . ?
O13 C32 1.327(4) . ?
O13 C31 1.450(4) . ?
O14 C43 1.352(4) . ?
O14 C44 1.502(3) . ?
O15 C43 1.230(4) . ?
O16 C49 1.196(4) . ?
O17 C49 1.361(4) . ?
O17 C50 1.454(4) . ?
O18 C32 1.218(4) . ?
O19 C36 1.243(4) . ?
O20 C54 1.221(4) . ?
N9 C56 1.350(4) . ?
N9 C55 1.464(4) . ?
N9 H9 0.8600 . ?
O22 C56 1.349(4) . ?
O22 C57 1.483(4) . ?
O23 C56 1.236(4) . ?
O24 C40 1.228(4) . ?
N2 C5 1.379(4) . ?
N2 C6 1.412(4) . ?
N2 H2 0.8600 . ?
N3 C9 1.358(4) . ?
N3 C8 1.433(4) . ?
N3 H3 0.8600 . ?
N4 C11 1.374(4) . ?
N4 C10 1.456(4) . ?
N4 H4 0.8600 . ?
N10 C19 1.359(4) . ?
N10 C20 1.461(4) . ?
N10 H10A 0.8600 . ?
N5 C36 1.352(4) . ?
N5 C35 1.457(4) . ?
N5 H5 0.8600 . ?
N6 C40 1.375(4) . ?
N6 C39 1.431(4) . ?
N6 H6 0.8600 . ?
N8 C54 1.361(4) . ?
N8 C52 1.419(4) . ?
N8 H8 0.8600 . ?
C1 C2 1.528(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C28 1.522(5) . ?
C2 C27 1.536(5) . ?
C4 C5 1.539(4) . ?
C4 C29 1.542(4) . ?
C4 H4A 0.9800 . ?
C6 C7 1.400(4) . ?
C6 C16 1.405(4) . ?
C7 C8 1.403(4) . ?
C7 H7A 0.9300 . ?
C8 C18 1.395(4) . ?
C9 C10 1.551(4) . ?
C10 C30 1.541(4) . ?
C10 H10 0.9800 . ?
C12 C14 1.521(4) . ?
C12 C13 1.522(5) . ?
C12 C15 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.403(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(4) . ?
C17 C19 1.519(4) . ?
C18 H18 0.9300 . ?
C20 C21 1.524(4) . ?
C20 C23 1.555(4) . ?
C20 H20 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.551(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.527(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.520(4) . ?
C33 C34 1.546(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.549(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C49 1.542(4) . ?
C35 H35 0.9800 . ?
C36 C37 1.512(4) . ?
C37 C51 1.390(4) . ?
C37 C38 1.416(4) . ?
C38 C39 1.398(4) . ?
C38 H38 0.9300 . ?
C39 C53 1.413(4) . ?
C40 C41 1.545(4) . ?
C41 N7 1.462(4) . ?
C41 C48 1.538(4) . ?
C41 H41 0.9800 . ?
N7 C43 1.355(4) . ?
N7 H7 0.8600 . ?
C44 C45 1.519(4) . ?
C44 C47 1.530(5) . ?
C44 C46 1.534(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.417(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.401(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.548(4) . ?
C55 C61 1.526(4) . ?
C55 H55 0.9800 . ?
C57 C58 1.524(5) . ?
C57 C59 1.538(5) . ?
C57 C60 1.544(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.521(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.381(6) . ?
C63 C67 1.387(7) . ?
C64 C65 1.402(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.375(7) . ?
C65 H65 0.9300 . ?
C66 C68 1.361(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.426(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.340(7) . ?
C69 C74 1.344(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.421(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.445(8) . ?
C71 H71 0.9300 . ?
C72 C75 1.399(6) . ?
C72 C73 1.480(9) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.359(8) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?

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
C3 O1 C2 120.3(2) . . ?
C3 N1 C4 119.2(3) . . ?
C3 N1 H1 120.4 . . ?
C4 N1 H1 120.4 . . ?
C11 O3 C12 121.2(2) . . ?
C21 O6 C22 115.6(3) . . ?
C25 O9 C26 115.4(3) . . ?
C32 O13 C31 116.8(3) . . ?
C43 O14 C44 119.6(2) . . ?
C49 O17 C50 114.9(3) . . ?
C56 N9 C55 120.9(2) . . ?
C56 N9 H9 119.6 . . ?
C55 N9 H9 119.6 . . ?
C56 O22 C57 121.0(2) . . ?
C5 N2 C6 127.5(2) . . ?
C5 N2 H2 116.2 . . ?
C6 N2 H2 116.2 . . ?
C9 N3 C8 126.9(2) . . ?
C9 N3 H3 116.5 . . ?
C8 N3 H3 116.5 . . ?
C11 N4 C10 118.2(2) . . ?
C11 N4 H4 120.9 . . ?
C10 N4 H4 120.9 . . ?
C19 N10 C20 121.0(2) . . ?
C19 N10 H10A 119.5 . . ?
C20 N10 H10A 119.5 . . ?
C36 N5 C35 121.8(2) . . ?
C36 N5 H5 119.1 . . ?
C35 N5 H5 119.1 . . ?
C40 N6 C39 127.2(2) . . ?
C40 N6 H6 116.4 . . ?
C39 N6 H6 116.4 . . ?
C54 N8 C52 128.6(2) . . ?
C54 N8 H8 115.7 . . ?
C52 N8 H8 115.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C28 102.1(3) . . ?
O1 C2 C1 109.6(3) . . ?
C28 C2 C1 110.8(3) . . ?
O1 C2 C27 109.6(2) . . ?
C28 C2 C27 111.7(3) . . ?
C1 C2 C27 112.6(3) . . ?
O12 C3 O1 125.7(3) . . ?
O12 C3 N1 122.7(3) . . ?
O1 C3 N1 111.6(3) . . ?
N1 C4 C5 110.1(3) . . ?
N1 C4 C29 111.1(3) . . ?
C5 C4 C29 108.9(2) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C29 C4 H4A 108.9 . . ?
O11 C5 N2 124.9(3) . . ?
O11 C5 C4 121.8(3) . . ?
N2 C5 C4 113.3(2) . . ?
C7 C6 C16 120.3(2) . . ?
C7 C6 N2 123.1(3) . . ?
C16 C6 N2 116.6(2) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C18 C8 C7 121.8(2) . . ?
C18 C8 N3 123.3(2) . . ?
C7 C8 N3 114.9(2) . . ?
O5 C9 N3 125.1(3) . . ?
O5 C9 C10 120.5(2) . . ?
N3 C9 C10 114.4(3) . . ?
N4 C10 C30 109.7(2) . . ?
N4 C10 C9 110.0(2) . . ?
C30 C10 C9 109.5(2) . . ?
N4 C10 H10 109.2 . . ?
C30 C10 H10 109.2 . . ?
C9 C10 H10 109.2 . . ?
O4 C11 O3 126.5(3) . . ?
O4 C11 N4 123.3(3) . . ?
O3 C11 N4 110.2(2) . . ?
O3 C12 C14 102.1(2) . . ?
O3 C12 C13 110.3(3) . . ?
C14 C12 C13 111.7(3) . . ?
O3 C12 C15 109.5(2) . . ?
C14 C12 C15 111.3(3) . . ?
C13 C12 C15 111.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C6 C16 H16 120.2 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 C19 117.4(2) . . ?
C16 C17 C19 121.9(2) . . ?
C8 C18 C17 118.7(2) . . ?
C8 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
O10 C19 N10 122.4(3) . . ?
O10 C19 C17 121.9(3) . . ?
N10 C19 C17 115.6(2) . . ?
N10 C20 C21 110.2(2) . . ?
N10 C20 C23 109.9(2) . . ?
C21 C20 C23 108.8(2) . . ?
N10 C20 H20 109.3 . . ?
C21 C20 H20 109.3 . . ?
C23 C20 H20 109.3 . . ?
O7 C21 O6 123.8(3) . . ?
O7 C21 C20 124.2(3) . . ?
O6 C21 C20 111.7(3) . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 114.5(2) . . ?
C24 C23 H23A 108.6 . . ?
C20 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C20 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 113.3(3) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O8 C25 O9 123.0(3) . . ?
O8 C25 C24 124.4(3) . . ?
O9 C25 C24 112.5(3) . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O18 C32 O13 124.1(3) . . ?
O18 C32 C33 124.2(3) . . ?
O13 C32 C33 111.7(2) . . ?
C32 C33 C34 114.1(2) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 113.6(2) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N5 C35 C49 110.6(2) . . ?
N5 C35 C34 110.9(2) . . ?
C49 C35 C34 110.6(2) . . ?
N5 C35 H35 108.2 . . ?
C49 C35 H35 108.2 . . ?
C34 C35 H35 108.2 . . ?
O19 C36 N5 122.2(3) . . ?
O19 C36 C37 122.0(2) . . ?
N5 C36 C37 115.8(2) . . ?
C51 C37 C38 120.7(3) . . ?
C51 C37 C36 120.9(2) . . ?
C38 C37 C36 118.3(2) . . ?
C39 C38 C37 118.1(2) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C53 122.2(2) . . ?
C38 C39 N6 122.9(2) . . ?
C53 C39 N6 114.9(2) . . ?
O24 C40 N6 124.6(2) . . ?
O24 C40 C41 121.4(2) . . ?
N6 C40 C41 114.0(2) . . ?
N7 C41 C48 109.2(2) . . ?
N7 C41 C40 110.4(2) . . ?
C48 C41 C40 109.7(2) . . ?
N7 C41 H41 109.2 . . ?
C48 C41 H41 109.2 . . ?
C40 C41 H41 109.2 . . ?
C43 N7 C41 119.1(2) . . ?
C43 N7 H7 120.4 . . ?
C41 N7 H7 120.4 . . ?
O15 C43 O14 125.1(3) . . ?
O15 C43 N7 123.8(3) . . ?
O14 C43 N7 111.1(2) . . ?
O14 C44 C45 110.1(2) . . ?
O14 C44 C47 109.2(2) . . ?
C45 C44 C47 113.4(3) . . ?
O14 C44 C46 101.9(2) . . ?
C45 C44 C46 111.3(3) . . ?
C47 C44 C46 110.3(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O16 C49 O17 124.1(3) . . ?
O16 C49 C35 126.7(3) . . ?
O17 C49 C35 109.2(2) . . ?
O17 C50 H50A 109.5 . . ?
O17 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O17 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C51 C52 120.3(2) . . ?
C37 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 N8 123.6(3) . . ?
C51 C52 N8 116.3(2) . . ?
C52 C53 C39 118.5(3) . . ?
C52 C53 H53 120.7 . . ?
C39 C53 H53 120.7 . . ?
O20 C54 N8 124.6(3) . . ?
O20 C54 C55 122.4(3) . . ?
N8 C54 C55 113.0(2) . . ?
N9 C55 C61 110.1(2) . . ?
N9 C55 C54 109.5(2) . . ?
C61 C55 C54 110.0(2) . . ?
N9 C55 H55 109.1 . . ?
C61 C55 H55 109.1 . . ?
C54 C55 H55 109.1 . . ?
O23 C56 O22 125.6(3) . . ?
O23 C56 N9 123.7(3) . . ?
O22 C56 N9 110.6(2) . . ?
O22 C57 C58 111.8(3) . . ?
O22 C57 C59 101.9(2) . . ?
C58 C57 C59 112.6(3) . . ?
O22 C57 C60 109.6(3) . . ?
C58 C57 C60 109.8(3) . . ?
C59 C57 C60 110.8(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C67 118.5(4) . . ?
C64 C63 C62 119.5(4) . . ?
C67 C63 C62 122.0(4) . . ?
C63 C64 C65 121.8(4) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C66 C65 C64 119.4(4) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C68 C66 C65 120.1(4) . . ?
C68 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C63 C67 C68 119.4(4) . . ?
C63 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C66 C68 C67 120.8(4) . . ?
C66 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C70 C69 C74 119.6(6) . . ?
C70 C69 H69 120.2 . . ?
C74 C69 H69 120.2 . . ?
C69 C70 C71 123.5(5) . . ?
C69 C70 H70 118.2 . . ?
C71 C70 H70 118.2 . . ?
C70 C71 C72 115.7(4) . . ?
C70 C71 H71 122.2 . . ?
C72 C71 H71 122.2 . . ?
C75 C72 C71 118.2(5) . . ?
C75 C72 C73 122.7(6) . . ?
C71 C72 C73 119.0(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 C75 121.8(5) . . ?
C69 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C72 121.2(5) . . ?
C74 C75 H75 119.4 . . ?
C72 C75 H75 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 943688'

data_sb1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H43 N5 O11), H2 O'
_chemical_formula_sum            'C58 H88 N10 O23'
_chemical_formula_weight         1293.38
_chemical_absolute_configuration rm

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6087(13)
_cell_length_b                   21.608(3)
_cell_length_c                   14.0422(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.152(2)
_cell_angle_gamma                90.00
_cell_volume                     3400.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.86

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.175
_exptl_crystal_density_meas      1.263
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380.0
_exptl_crystal_F_000'            1380.76
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55248
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.00
_reflns_number_total             12921
_reflns_number_gt                10033
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0520P)²+7.0118P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.100(11)
_refine_ls_number_reflns         12921
_refine_ls_number_parameters     848
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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
O36 O 0.7394(3) 0.81104(17) -0.0284(2) 0.0338(8) Uani 1 1 d . . .
O1S O 0.6798(4) 0.97853(19) 0.8799(3) 0.0394(9) Uani 1 1 d . . .
N40 N 0.5399(3) 1.18838(17) 0.3566(3) 0.0198(7) Uani 1 1 d . . .
H108 H 0.5266 1.2135 0.4000 0.024 Uiso 1 1 calc R . .
O3 O 0.3668(2) 1.14736(16) 0.3589(2) 0.0254(7) Uani 1 1 d . . .
O4 O 0.7588(2) 1.14034(14) 0.4743(2) 0.0214(6) Uani 1 1 d . . .
O5 O 1.1002(3) 1.02631(15) 0.6475(2) 0.0269(7) Uani 1 1 d . . .
O6 O 0.8641(3) 0.79782(16) 0.6939(2) 0.0297(7) Uani 1 1 d . . .
O7 O 0.9127(3) 0.87593(19) 0.8014(3) 0.0395(9) Uani 1 1 d . . .
O8 O 1.2977(3) 0.91982(16) 0.6751(2) 0.0278(7) Uani 1 1 d . . .
O9 O 1.2973(3) 0.8904(2) 0.8289(2) 0.0441(10) Uani 1 1 d . . .
O10 O 0.9213(4) 0.99376(18) 0.0896(2) 0.0428(10) Uani 1 1 d . . .
O11 O 0.8513(3) 0.81641(16) 0.1312(2) 0.0299(7) Uani 1 1 d . . .
O12 O 0.4652(3) 1.11000(15) 0.2501(2) 0.0257(7) Uani 1 1 d . . .
O13 O 0.7403(3) 1.15117(15) -0.0301(2) 0.0276(7) Uani 1 1 d . . .
N47 N 1.1192(3) 0.74170(17) 0.3854(3) 0.0199(7) Uani 1 1 d . . .
H106 H 1.1521 0.7116 0.4226 0.024 Uiso 1 1 calc R . .
O15 O 1.3042(3) 0.77222(15) 0.3955(2) 0.0256(7) Uani 1 1 d . . .
O16 O 0.6941(3) 1.14123(16) 0.1178(2) 0.0287(7) Uani 1 1 d . . .
O17 O 0.6501(3) 0.96175(17) 0.0725(2) 0.0393(9) Uani 1 1 d . . .
O18 O 0.9856(2) 0.81826(14) 0.4834(2) 0.0224(6) Uani 1 1 d . . .
O19 O 0.6572(3) 0.92402(16) 0.6092(2) 0.0286(7) Uani 1 1 d . . .
O20 O 0.5151(3) 1.09170(19) 0.7270(2) 0.0385(9) Uani 1 1 d . . .
O21 O 0.4871(4) 1.0842(3) 0.5641(3) 0.0663(15) Uani 1 1 d . . .
O22 O 0.9736(3) 1.10275(18) 0.7905(3) 0.0386(9) Uani 1 1 d . . .
N46 N 0.9062(3) 0.86687(19) 0.0080(3) 0.0266(9) Uani 1 1 d . . .
H46 H 0.8906 0.8736 -0.0545 0.032 Uiso 1 1 calc R . .
N2 N 1.0099(3) 0.94129(17) 0.2315(2) 0.0200(7) Uani 1 1 d . . .
H2 H 1.0508 0.9085 0.2523 0.024 Uiso 1 1 calc R . .
N3 N 0.7986(3) 1.11377(17) 0.3280(2) 0.0176(7) Uani 1 1 d . . .
H3 H 0.7808 1.1233 0.2664 0.021 Uiso 1 1 calc R . .
N4 N 1.0607(3) 0.92520(17) 0.6091(2) 0.0198(7) Uani 1 1 d . . .
H4 H 1.0299 0.8989 0.5636 0.024 Uiso 1 1 calc R . .
N5 N 0.5934(3) 1.00563(17) 0.2016(2) 0.0198(7) Uani 1 1 d . . .
H5 H 0.5508 1.0351 0.2156 0.024 Uiso 1 1 calc R . .
N6 N 0.8485(3) 0.83088(17) 0.3339(2) 0.0180(7) Uani 1 1 d . . .
H6 H 0.8280 0.8162 0.2749 0.022 Uiso 1 1 calc R . .
C60 C 1.1866(4) 0.7846(2) 0.3575(3) 0.0201(9) Uani 1 1 d . . .
O30 O 1.1475(3) 0.82938(15) 0.3049(2) 0.0260(7) Uani 1 1 d . . .
N9 N 0.7003(3) 1.02435(18) 0.5834(3) 0.0234(8) Uani 1 1 d . . .
H9 H 0.7273 1.0494 0.5469 0.028 Uiso 1 1 calc R . .
O35 O 0.8910(3) 1.0129(2) 0.8144(3) 0.0532(11) Uani 1 1 d . . .
C1 C 0.5585(5) 0.7638(3) -0.1075(4) 0.0533(17) Uani 1 1 d . . .
H1A H 0.5291 0.8040 -0.1309 0.080 Uiso 1 1 calc R . .
H1B H 0.4932 0.7382 -0.1014 0.080 Uiso 1 1 calc R . .
H1C H 0.5967 0.7452 -0.1534 0.080 Uiso 1 1 calc R . .
C2 C 0.6484(4) 0.7700(2) -0.0072(3) 0.0296(11) Uani 1 1 d . . .
C3 C 0.8332(4) 0.8305(2) 0.0435(3) 0.0248(9) Uani 1 1 d . . .
C4 C 1.0112(4) 0.8951(2) 0.0736(3) 0.0240(9) Uani 1 1 d . . .
H4A H 1.0552 0.8640 0.1197 0.029 Uiso 1 1 calc R . .
C5 C 0.9751(4) 0.9493(2) 0.1322(3) 0.0251(10) Uani 1 1 d . . .
C6 C 0.9865(3) 0.9807(2) 0.3051(3) 0.0184(8) Uani 1 1 d . . .
C7 C 0.9099(3) 1.0313(2) 0.2816(3) 0.0187(8) Uani 1 1 d . . .
H7 H 0.8765 1.0420 0.2160 0.022 Uiso 1 1 calc R . .
C8 C 0.8836(3) 1.0662(2) 0.3578(3) 0.0166(8) Uani 1 1 d . . .
C9 C 0.7413(3) 1.1464(2) 0.3844(3) 0.0183(8) Uani 1 1 d . . .
C10 C 0.6500(3) 1.1931(2) 0.3273(3) 0.0199(9) Uani 1 1 d . . .
H10 H 0.6338 1.1841 0.2566 0.024 Uiso 1 1 calc R . .
C11 C 0.4580(3) 1.1452(2) 0.3168(3) 0.0194(8) Uani 1 1 d . . .
C12 C 0.2646(4) 1.1039(2) 0.3303(4) 0.0297(11) Uani 1 1 d . . .
C13 C 0.3075(4) 1.0372(2) 0.3497(4) 0.0346(12) Uani 1 1 d . . .
H13A H 0.3537 1.0260 0.3047 0.052 Uiso 1 1 calc R . .
H13B H 0.2399 1.0101 0.3402 0.052 Uiso 1 1 calc R . .
H13C H 0.3559 1.0334 0.4163 0.052 Uiso 1 1 calc R . .
C14 C 0.1979(4) 1.1142(3) 0.2235(4) 0.0410(13) Uani 1 1 d . . .
H14A H 0.1774 1.1571 0.2132 0.061 Uiso 1 1 calc R . .
H14B H 0.1264 1.0897 0.2079 0.061 Uiso 1 1 calc R . .
H14C H 0.2476 1.1022 0.1817 0.061 Uiso 1 1 calc R . .
C15 C 0.9371(3) 1.05200(19) 0.4561(3) 0.0155(8) Uani 1 1 d . . .
H15 H 0.9225 1.0763 0.5063 0.019 Uiso 1 1 calc R . .
C16 C 1.0128(3) 1.00095(19) 0.4785(3) 0.0171(8) Uani 1 1 d . . .
C17 C 1.0632(3) 0.9853(2) 0.5856(3) 0.0181(8) Uani 1 1 d . . .
C18 C 1.1084(4) 0.9038(2) 0.7092(3) 0.0208(9) Uani 1 1 d . . .
H18 H 1.0790 0.9320 0.7522 0.025 Uiso 1 1 calc R . .
C19 C 1.0588(4) 0.8388(2) 0.7218(3) 0.0229(9) Uani 1 1 d . . .
H19A H 1.0529 0.8150 0.6622 0.028 Uiso 1 1 calc R . .
H19B H 1.1142 0.8177 0.7757 0.028 Uiso 1 1 calc R . .
C20 C 0.9372(4) 0.8414(2) 0.7427(3) 0.0232(9) Uani 1 1 d . . .
C21 C 0.7496(4) 0.7950(3) 0.7168(4) 0.0342(11) Uani 1 1 d . . .
H21A H 0.7615 0.7869 0.7859 0.051 Uiso 1 1 calc R . .
H21B H 0.7025 0.7624 0.6791 0.051 Uiso 1 1 calc R . .
H21C H 0.7089 0.8338 0.7004 0.051 Uiso 1 1 calc R . .
C22 C 1.2447(4) 0.9039(2) 0.7451(3) 0.0265(10) Uani 1 1 d . . .
C23 C 1.4270(4) 0.9254(3) 0.7072(4) 0.0399(13) Uani 1 1 d . . .
H23A H 1.4483 0.9578 0.7552 0.060 Uiso 1 1 calc R . .
H23B H 1.4573 0.9350 0.6515 0.060 Uiso 1 1 calc R . .
H23C H 1.4607 0.8870 0.7359 0.060 Uiso 1 1 calc R . .
C24 C 1.0371(4) 0.9649(2) 0.4034(3) 0.0183(8) Uani 1 1 d . . .
H24 H 1.0867 0.9305 0.4189 0.022 Uiso 1 1 calc R . .
C25 C 1.0917(4) 0.9218(3) 0.0137(4) 0.0346(11) Uani 1 1 d . . .
H25A H 1.1092 0.8902 -0.0286 0.052 Uiso 1 1 calc R . .
H25B H 1.1646 0.9362 0.0576 0.052 Uiso 1 1 calc R . .
H25C H 1.0519 0.9557 -0.0257 0.052 Uiso 1 1 calc R . .
C26 C 0.5896(5) 0.7986(4) 0.0667(5) 0.0555(18) Uani 1 1 d . . .
H26A H 0.6450 0.7987 0.1309 0.083 Uiso 1 1 calc R . .
H26B H 0.5204 0.7748 0.0688 0.083 Uiso 1 1 calc R . .
H26C H 0.5663 0.8403 0.0473 0.083 Uiso 1 1 calc R . .
C27 C 0.7039(6) 0.7077(3) 0.0265(5) 0.0534(16) Uani 1 1 d . . .
H27A H 0.7387 0.6910 -0.0229 0.080 Uiso 1 1 calc R . .
H27B H 0.6435 0.6800 0.0366 0.080 Uiso 1 1 calc R . .
H27C H 0.7646 0.7126 0.0873 0.080 Uiso 1 1 calc R . .
C28 C 0.7007(4) 1.2588(2) 0.3463(4) 0.0302(11) Uani 1 1 d . . .
H28A H 0.6437 1.2879 0.3094 0.045 Uiso 1 1 calc R . .
H28B H 0.7733 1.2616 0.3260 0.045 Uiso 1 1 calc R . .
H28C H 0.7167 1.2681 0.4154 0.045 Uiso 1 1 calc R . .
C29 C 0.1916(4) 1.1235(3) 0.4006(5) 0.0444(14) Uani 1 1 d . . .
H29A H 0.2376 1.1174 0.4674 0.067 Uiso 1 1 calc R . .
H29B H 0.1201 1.0991 0.3883 0.067 Uiso 1 1 calc R . .
H29C H 0.1709 1.1665 0.3904 0.067 Uiso 1 1 calc R . .
C30 C 0.9290(5) 1.1802(3) 0.0899(5) 0.0589(18) Uani 1 1 d . . .
H30A H 0.9004 1.1743 0.1475 0.088 Uiso 1 1 calc R . .
H30B H 0.9914 1.2106 0.1033 0.088 Uiso 1 1 calc R . .
H30C H 0.9595 1.1418 0.0724 0.088 Uiso 1 1 calc R . .
C31 C 0.8273(4) 1.2021(2) 0.0052(4) 0.0305(11) Uani 1 1 d . . .
C32 C 0.6806(4) 1.1262(2) 0.0312(3) 0.0230(9) Uani 1 1 d . . .
N45 N 0.5988(3) 1.08477(18) -0.0161(3) 0.0234(8) Uani 1 1 d . . .
H33 H 0.5898 1.0774 -0.0778 0.028 Uiso 1 1 calc R . .
C34 C 0.5252(4) 1.0523(2) 0.0384(3) 0.0228(9) Uani 1 1 d . . .
H34 H 0.4960 1.0822 0.0792 0.027 Uiso 1 1 calc R . .
C35 C 0.5974(4) 1.0014(2) 0.1056(3) 0.0222(9) Uani 1 1 d . . .
C36 C 0.6514(3) 0.9669(2) 0.2807(3) 0.0166(8) Uani 1 1 d . . .
C37 C 0.7195(3) 0.9157(2) 0.2698(3) 0.0187(9) Uani 1 1 d . . .
H37 H 0.7258 0.9043 0.2075 0.022 Uiso 1 1 calc R . .
C38 C 0.7785(3) 0.8813(2) 0.3528(3) 0.0172(8) Uani 1 1 d . . .
C39 C 0.9432(3) 0.80285(19) 0.3965(3) 0.0166(8) Uani 1 1 d . . .
C40 C 0.9898(4) 0.7462(2) 0.3522(3) 0.0196(9) Uani 1 1 d . . .
H107 H 0.9654 0.7491 0.2801 0.024 Uiso 1 1 calc R . .
C41 C 1.3970(4) 0.8152(3) 0.3804(4) 0.0340(12) Uani 1 1 d . . .
C42 C 1.3983(5) 0.8150(4) 0.2728(4) 0.061(2) Uani 1 1 d . . .
H42A H 1.4042 0.7732 0.2515 0.091 Uiso 1 1 calc R . .
H42B H 1.4654 0.8385 0.2650 0.091 Uiso 1 1 calc R . .
H42C H 1.3259 0.8333 0.2338 0.091 Uiso 1 1 calc R . .
C43 C 0.7618(5) 1.2578(3) 0.0306(4) 0.0404(13) Uani 1 1 d . . .
H43A H 0.6974 1.2687 -0.0252 0.061 Uiso 1 1 calc R . .
H43B H 0.8160 1.2920 0.0476 0.061 Uiso 1 1 calc R . .
H43C H 0.7304 1.2480 0.0856 0.061 Uiso 1 1 calc R . .
C44 C 0.9337(4) 0.6883(2) 0.3849(4) 0.0284(10) Uani 1 1 d . . .
H44A H 0.9591 0.6523 0.3559 0.043 Uiso 1 1 calc R . .
H44B H 0.8483 0.6915 0.3637 0.043 Uiso 1 1 calc R . .
H44C H 0.9586 0.6850 0.4555 0.043 Uiso 1 1 calc R . .
C45 C 1.5118(4) 0.7862(3) 0.4449(5) 0.0482(16) Uani 1 1 d . . .
H45A H 1.5109 0.7885 0.5130 0.072 Uiso 1 1 calc R . .
H45B H 1.5796 0.8084 0.4355 0.072 Uiso 1 1 calc R . .
H45C H 1.5165 0.7437 0.4266 0.072 Uiso 1 1 calc R . .
C46 C 1.3795(5) 0.8789(3) 0.4190(5) 0.0490(15) Uani 1 1 d . . .
H46A H 1.3130 0.8988 0.3744 0.073 Uiso 1 1 calc R . .
H46B H 1.4503 0.9031 0.4245 0.073 Uiso 1 1 calc R . .
H46C H 1.3643 0.8752 0.4828 0.073 Uiso 1 1 calc R . .
C47 C 0.7662(3) 0.8965(2) 0.4460(3) 0.0170(8) Uani 1 1 d . . .
H105 H 0.8024 0.8725 0.5006 0.020 Uiso 1 1 calc R . .
C48 C 0.6990(3) 0.94817(19) 0.4560(3) 0.0162(8) Uani 1 1 d . . .
C49 C 0.6837(3) 0.9639(2) 0.5568(3) 0.0206(9) Uani 1 1 d . . .
C61 C 0.6735(4) 1.0476(2) 0.6723(3) 0.0219(9) Uani 1 1 d . . .
H50 H 0.6734 1.0126 0.7166 0.026 Uiso 1 1 calc R . .
C51 C 0.5489(4) 1.0765(2) 0.6455(3) 0.0291(10) Uani 1 1 d . . .
C52 C 0.3957(5) 1.1170(3) 0.7104(4) 0.0490(16) Uani 1 1 d . . .
H52A H 0.3863 1.1510 0.6651 0.073 Uiso 1 1 calc R . .
H52B H 0.3836 1.1311 0.7718 0.073 Uiso 1 1 calc R . .
H52C H 0.3381 1.0855 0.6832 0.073 Uiso 1 1 calc R . .
C53 C 0.7659(4) 1.0942(2) 0.7262(3) 0.0256(10) Uani 1 1 d . . .
H53A H 0.7812 1.1238 0.6789 0.031 Uiso 1 1 calc R . .
H53B H 0.7341 1.1168 0.7733 0.031 Uiso 1 1 calc R . .
C54 C 0.8815(4) 1.0638(2) 0.7796(3) 0.0280(10) Uani 1 1 d . . .
C55 C 1.0871(5) 1.0802(3) 0.8514(4) 0.0457(15) Uani 1 1 d . . .
H55A H 1.0788 1.0699 0.9158 0.069 Uiso 1 1 calc R . .
H55B H 1.1466 1.1118 0.8572 0.069 Uiso 1 1 calc R . .
H55C H 1.1107 1.0441 0.8215 0.069 Uiso 1 1 calc R . .
C56 C 0.6422(3) 0.9835(2) 0.3750(3) 0.0175(8) Uani 1 1 d . . .
H56 H 0.5980 1.0181 0.3831 0.021 Uiso 1 1 calc R . .
C57 C 0.4182(4) 1.0219(3) -0.0342(4) 0.0356(12) Uani 1 1 d . . .
H57A H 0.3729 1.0529 -0.0771 0.053 Uiso 1 1 calc R . .
H57B H 0.3685 1.0022 0.0018 0.053 Uiso 1 1 calc R . .
H57C H 0.4462 0.9915 -0.0728 0.053 Uiso 1 1 calc R . .
C58 C 0.8705(5) 1.2166(3) -0.0854(4) 0.0439(14) Uani 1 1 d . . .
H58A H 0.9120 1.1814 -0.1017 0.066 Uiso 1 1 calc R . .
H58B H 0.9234 1.2515 -0.0721 0.066 Uiso 1 1 calc R . .
H58C H 0.8033 1.2260 -0.1398 0.066 Uiso 1 1 calc R . .
H96 H 0.756(7) 0.980(4) 0.871(6) 0.09(3) Uiso 1 1 d . . .
H95 H 0.700(6) 0.962(4) 0.943(6) 0.08(2) Uiso 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
O36 C3 1.345(5) . ?
O36 C2 1.468(5) . ?
O1S H96 0.92(8) . ?
O1S H95 0.93(8) . ?
N40 C11 1.346(5) . ?
N40 C10 1.445(5) . ?
N40 H108 0.8600 . ?
O3 C11 1.342(5) . ?
O3 C12 1.484(5) . ?
O4 C9 1.232(5) . ?
O5 C17 1.237(5) . ?
O6 C20 1.331(6) . ?
O6 C21 1.448(6) . ?
O7 C20 1.201(6) . ?
O8 C22 1.335(6) . ?
O8 C23 1.454(6) . ?
O9 C22 1.211(5) . ?
O10 C5 1.214(6) . ?
O11 C3 1.232(5) . ?
O12 C11 1.225(5) . ?
O13 C32 1.350(5) . ?
O13 C31 1.489(6) . ?
N47 C60 1.336(6) . ?
N47 C40 1.455(5) . ?
N47 H106 0.8600 . ?
O15 C60 1.357(5) . ?
O15 C41 1.477(5) . ?
O16 C32 1.228(5) . ?
O17 C35 1.213(5) . ?
O18 C39 1.237(5) . ?
O19 C49 1.223(5) . ?
O20 C51 1.345(5) . ?
O20 C52 1.451(6) . ?
O21 C51 1.192(6) . ?
O22 C54 1.337(6) . ?
O22 C55 1.455(6) . ?
N46 C3 1.343(6) . ?
N46 C4 1.456(6) . ?
N46 H46 0.8600 . ?
N2 C5 1.358(5) . ?
N2 C6 1.419(5) . ?
N2 H2 0.8600 . ?
N3 C9 1.358(5) . ?
N3 C8 1.410(5) . ?
N3 H3 0.8600 . ?
N4 C17 1.343(6) . ?
N4 C18 1.446(5) . ?
N4 H4 0.8600 . ?
N5 C35 1.364(5) . ?
N5 C36 1.412(5) . ?
N5 H5 0.8600 . ?
N6 C39 1.357(5) . ?
N6 C38 1.425(5) . ?
N6 H6 0.8600 . ?
C60 O30 1.229(5) . ?
N9 C49 1.359(6) . ?
N9 C61 1.453(5) . ?
N9 H9 0.8600 . ?
O35 C54 1.198(6) . ?
C1 C2 1.524(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C27 1.513(8) . ?
C2 C26 1.514(7) . ?
C4 C25 1.524(6) . ?
C4 C5 1.551(6) . ?
C4 H4A 0.9800 . ?
C6 C7 1.393(6) . ?
C6 C24 1.394(6) . ?
C7 C8 1.406(6) . ?
C7 H7 0.9300 . ?
C8 C15 1.392(5) . ?
C9 C10 1.529(6) . ?
C10 C28 1.532(6) . ?
C10 H10 0.9800 . ?
C12 C14 1.514(7) . ?
C12 C29 1.519(7) . ?
C12 C13 1.527(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C24 1.398(6) . ?
C16 C17 1.502(5) . ?
C18 C22 1.530(6) . ?
C18 C19 1.545(6) . ?
C18 H18 0.9800 . ?
C19 C20 1.515(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.515(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C43 1.516(7) . ?
C31 C58 1.516(7) . ?
C32 N45 1.348(6) . ?
N45 C34 1.466(6) . ?
N45 H33 0.8600 . ?
C34 C57 1.534(6) . ?
C34 C35 1.547(6) . ?
C34 H34 0.9800 . ?
C36 C37 1.392(6) . ?
C36 C56 1.403(6) . ?
C37 C38 1.401(6) . ?
C37 H37 0.9300 . ?
C38 C47 1.392(5) . ?
C39 C40 1.533(6) . ?
C40 C44 1.535(6) . ?
C40 H107 0.9800 . ?
C41 C46 1.513(8) . ?
C41 C42 1.516(8) . ?
C41 C45 1.535(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.390(6) . ?
C47 H105 0.9300 . ?
C48 C56 1.385(6) . ?
C48 C49 1.511(5) . ?
C61 C53 1.521(6) . ?
C61 C51 1.529(6) . ?
C61 H50 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.507(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
C3 O36 C2 121.4(3) . . ?
H96 O1S H95 98(6) . . ?
C11 N40 C10 120.8(4) . . ?
C11 N40 H108 119.6 . . ?
C10 N40 H108 119.6 . . ?
C11 O3 C12 121.7(3) . . ?
C20 O6 C21 114.5(4) . . ?
C22 O8 C23 115.5(4) . . ?
C32 O13 C31 120.0(3) . . ?
C60 N47 C40 119.6(4) . . ?
C60 N47 H106 120.2 . . ?
C40 N47 H106 120.2 . . ?
C60 O15 C41 121.1(3) . . ?
C51 O20 C52 115.7(4) . . ?
C54 O22 C55 115.5(4) . . ?
C3 N46 C4 121.0(4) . . ?
C3 N46 H46 119.5 . . ?
C4 N46 H46 119.5 . . ?
C5 N2 C6 127.5(4) . . ?
C5 N2 H2 116.2 . . ?
C6 N2 H2 116.2 . . ?
C9 N3 C8 128.1(3) . . ?
C9 N3 H3 116.0 . . ?
C8 N3 H3 116.0 . . ?
C17 N4 C18 121.4(4) . . ?
C17 N4 H4 119.3 . . ?
C18 N4 H4 119.3 . . ?
C35 N5 C36 127.2(4) . . ?
C35 N5 H5 116.4 . . ?
C36 N5 H5 116.4 . . ?
C39 N6 C38 128.7(3) . . ?
C39 N6 H6 115.7 . . ?
C38 N6 H6 115.7 . . ?
O30 C60 N47 124.7(4) . . ?
O30 C60 O15 124.5(4) . . ?
N47 C60 O15 110.8(4) . . ?
C49 N9 C61 121.5(4) . . ?
C49 N9 H9 119.3 . . ?
C61 N9 H9 119.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O36 C2 C27 109.3(4) . . ?
O36 C2 C26 111.7(4) . . ?
C27 C2 C26 112.3(5) . . ?
O36 C2 C1 102.7(4) . . ?
C27 C2 C1 110.1(5) . . ?
C26 C2 C1 110.3(5) . . ?
O11 C3 N46 123.8(4) . . ?
O11 C3 O36 124.5(4) . . ?
N46 C3 O36 111.7(4) . . ?
N46 C4 C25 110.0(4) . . ?
N46 C4 C5 110.8(4) . . ?
C25 C4 C5 107.3(4) . . ?
N46 C4 H4A 109.6 . . ?
C25 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
O10 C5 N2 125.7(4) . . ?
O10 C5 C4 120.8(4) . . ?
N2 C5 C4 113.5(4) . . ?
C7 C6 C24 120.4(4) . . ?
C7 C6 N2 122.0(4) . . ?
C24 C6 N2 117.5(4) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C15 C8 C7 120.4(4) . . ?
C15 C8 N3 123.5(4) . . ?
C7 C8 N3 116.1(3) . . ?
O4 C9 N3 124.6(4) . . ?
O4 C9 C10 120.9(4) . . ?
N3 C9 C10 114.5(3) . . ?
N40 C10 C9 110.3(3) . . ?
N40 C10 C28 110.1(4) . . ?
C9 C10 C28 109.8(3) . . ?
N40 C10 H10 108.9 . . ?
C9 C10 H10 108.9 . . ?
C28 C10 H10 108.9 . . ?
O12 C11 O3 125.3(4) . . ?
O12 C11 N40 124.5(4) . . ?
O3 C11 N40 110.2(4) . . ?
O3 C12 C14 109.9(4) . . ?
O3 C12 C29 101.0(4) . . ?
C14 C12 C29 112.0(4) . . ?
O3 C12 C13 110.4(4) . . ?
C14 C12 C13 111.9(4) . . ?
C29 C12 C13 111.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C16 119.4(4) . . ?
C8 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C24 120.7(4) . . ?
C15 C16 C17 117.5(4) . . ?
C24 C16 C17 121.8(4) . . ?
O5 C17 N4 123.1(4) . . ?
O5 C17 C16 121.0(4) . . ?
N4 C17 C16 115.9(4) . . ?
N4 C18 C22 114.9(4) . . ?
N4 C18 C19 110.0(3) . . ?
C22 C18 C19 110.4(4) . . ?
N4 C18 H18 107.1 . . ?
C22 C18 H18 107.1 . . ?
C19 C18 H18 107.1 . . ?
C20 C19 C18 112.6(4) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O7 C20 O6 124.0(4) . . ?
O7 C20 C19 123.7(4) . . ?
O6 C20 C19 112.1(4) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O9 C22 O8 124.4(4) . . ?
O9 C22 C18 122.4(4) . . ?
O8 C22 C18 113.2(4) . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C16 119.6(4) . . ?
C6 C24 H24 120.2 . . ?
C16 C24 H24 120.2 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C26 H26A 109.5 . . ?
C2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 C30 110.6(4) . . ?
O13 C31 C43 109.0(4) . . ?
C30 C31 C43 113.5(5) . . ?
O13 C31 C58 102.6(4) . . ?
C30 C31 C58 111.3(5) . . ?
C43 C31 C58 109.3(5) . . ?
O16 C32 N45 123.7(4) . . ?
O16 C32 O13 124.9(4) . . ?
N45 C32 O13 111.4(4) . . ?
C32 N45 C34 119.5(3) . . ?
C32 N45 H33 120.2 . . ?
C34 N45 H33 120.2 . . ?
N45 C34 C57 109.8(3) . . ?
N45 C34 C35 111.3(4) . . ?
C57 C34 C35 108.4(4) . . ?
N45 C34 H34 109.1 . . ?
C57 C34 H34 109.1 . . ?
C35 C34 H34 109.1 . . ?
O17 C35 N5 125.3(4) . . ?
O17 C35 C34 121.0(4) . . ?
N5 C35 C34 113.7(4) . . ?
C37 C36 C56 119.5(4) . . ?
C37 C36 N5 123.5(4) . . ?
C56 C36 N5 116.9(4) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C47 C38 C37 120.6(4) . . ?
C47 C38 N6 124.0(4) . . ?
C37 C38 N6 115.4(4) . . ?
O18 C39 N6 124.4(4) . . ?
O18 C39 C40 121.5(4) . . ?
N6 C39 C40 113.9(3) . . ?
N47 C40 C39 111.6(3) . . ?
N47 C40 C44 109.4(3) . . ?
C39 C40 C44 107.9(3) . . ?
N47 C40 H107 109.3 . . ?
C39 C40 H107 109.3 . . ?
C44 C40 H107 109.3 . . ?
O15 C41 C46 110.5(4) . . ?
O15 C41 C42 109.8(4) . . ?
C46 C41 C42 113.3(5) . . ?
O15 C41 C45 102.3(4) . . ?
C46 C41 C45 109.6(5) . . ?
C42 C41 C45 110.7(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C38 118.9(4) . . ?
C48 C47 H105 120.6 . . ?
C38 C47 H105 120.6 . . ?
C56 C48 C47 121.3(4) . . ?
C56 C48 C49 119.9(4) . . ?
C47 C48 C49 118.8(4) . . ?
O19 C49 N9 123.5(4) . . ?
O19 C49 C48 121.0(4) . . ?
N9 C49 C48 115.5(4) . . ?
N9 C61 C53 112.0(3) . . ?
N9 C61 C51 109.3(3) . . ?
C53 C61 C51 110.6(4) . . ?
N9 C61 H50 108.3 . . ?
C53 C61 H50 108.3 . . ?
C51 C61 H50 108.3 . . ?
O21 C51 O20 123.1(4) . . ?
O21 C51 C61 125.9(4) . . ?
O20 C51 C61 110.9(4) . . ?
O20 C52 H52A 109.5 . . ?
O20 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O20 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C61 112.3(4) . . ?
C54 C53 H53A 109.1 . . ?
C61 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C61 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
O35 C54 O22 123.1(5) . . ?
O35 C54 C53 125.4(5) . . ?
O22 C54 C53 111.4(4) . . ?
O22 C55 H55A 109.5 . . ?
O22 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O22 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 C36 119.8(4) . . ?
C48 C56 H56 120.1 . . ?
C36 C56 H56 120.1 . . ?
C34 C57 H57A 109.5 . . ?
C34 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C34 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C31 C58 H58A 109.5 . . ?
C31 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C31 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 943689'
