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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 N3 O4'
_chemical_formula_weight         425.43

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   Pc

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

_cell_length_a                   11.697(2)
_cell_length_b                   14.397(3)
_cell_length_c                   26.731(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.09(3)
_cell_angle_gamma                90.00
_cell_volume                     4366.1(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10533
_cell_measurement_theta_min      1.7950
_cell_measurement_theta_max      27.9064

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            43094
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.91
_reflns_number_total             19506
_reflns_number_gt                13847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0203(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(8)
_refine_ls_number_reflns         19506
_refine_ls_number_parameters     1173
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.999
_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
O1 O 0.76799(18) 0.06160(14) 0.02036(8) 0.0335(5) Uani 1 1 d . . .
O2 O 0.9666(2) -0.04917(15) -0.09458(9) 0.0415(5) Uani 1 1 d . . .
O3 O 0.7738(2) -0.10046(15) 0.15602(9) 0.0409(5) Uani 1 1 d . . .
O4 O 0.8757(3) 0.01624(18) 0.20111(10) 0.0690(9) Uani 1 1 d D . .
O5 O 0.17679(18) 0.56960(14) 0.01979(8) 0.0340(5) Uani 1 1 d . . .
O6 O -0.1439(2) 0.44713(15) -0.09311(9) 0.0421(6) Uani 1 1 d . . .
O7 O 0.32563(19) 0.39942(15) 0.15532(9) 0.0392(5) Uani 1 1 d . . .
O8 O 0.2883(2) 0.52201(18) 0.19925(10) 0.0594(8) Uani 1 1 d . . .
O9 O 0.72065(18) 0.68866(14) 0.09722(8) 0.0332(5) Uani 1 1 d . . .
O10 O 0.5087(2) 0.80316(15) 0.20660(8) 0.0411(5) Uani 1 1 d . . .
O11 O 0.71776(19) 0.85531(14) -0.03995(8) 0.0370(5) Uani 1 1 d . . .
O12 O 0.6319(2) 0.73142(15) -0.08367(9) 0.0446(6) Uani 1 1 d . . .
O13 O 0.31092(18) 0.19038(14) 0.09745(8) 0.0340(5) Uani 1 1 d . . .
O14 O 0.6422(2) 0.29897(16) 0.20917(9) 0.0435(6) Uani 1 1 d . . .
O15 O 0.16748(19) 0.35826(14) -0.03805(9) 0.0393(5) Uani 1 1 d . . .
O16 O 0.2032(2) 0.23411(17) -0.08189(10) 0.0612(8) Uani 1 1 d . . .
N1 N 0.8571(2) 0.02569(15) -0.04531(9) 0.0263(5) Uani 1 1 d . . .
N2 N 1.0459(2) 0.19279(18) 0.01794(11) 0.0378(6) Uani 1 1 d . . .
N3 N 1.2428(2) -0.03519(18) 0.10271(12) 0.0449(7) Uani 1 1 d . . .
N4 N 0.0161(2) 0.52707(15) -0.04509(9) 0.0267(5) Uani 1 1 d . . .
N5 N -0.1009(2) 0.69464(18) 0.02051(11) 0.0397(7) Uani 1 1 d . . .
N6 N -0.2022(2) 0.46520(18) 0.10402(11) 0.0410(7) Uani 1 1 d . . .
N7 N 0.6255(2) 0.72871(15) 0.16091(9) 0.0253(5) Uani 1 1 d . . .
N8 N 0.4396(2) 0.55980(18) 0.09513(11) 0.0381(6) Uani 1 1 d . . .
N9 N 0.2476(2) 0.78753(18) 0.00921(11) 0.0411(7) Uani 1 1 d . . .
N10 N 0.47438(19) 0.22689(15) 0.16227(9) 0.0260(5) Uani 1 1 d . . .
N11 N 0.5884(2) 0.05891(18) 0.09791(11) 0.0404(7) Uani 1 1 d . . .
N12 N 0.6913(2) 0.28658(18) 0.01291(12) 0.0433(7) Uani 1 1 d . . .
C1 C 0.7810(2) 0.07891(19) -0.08548(11) 0.0277(6) Uani 1 1 d . . .
C2 C 0.7188(3) 0.0352(2) -0.12977(12) 0.0360(7) Uani 1 1 d . . .
H2A H 0.7267 -0.0298 -0.1343 0.043 Uiso 1 1 calc R . .
C3 C 0.6445(3) 0.0878(2) -0.16751(13) 0.0455(8) Uani 1 1 d . . .
H3A H 0.6018 0.0589 -0.1984 0.055 Uiso 1 1 calc R . .
C4 C 0.6321(3) 0.1820(3) -0.16053(14) 0.0458(9) Uani 1 1 d . . .
H4A H 0.5793 0.2174 -0.1861 0.055 Uiso 1 1 calc R . .
C5 C 0.6958(3) 0.2240(2) -0.11685(15) 0.0440(9) Uani 1 1 d . . .
H5A H 0.6884 0.2891 -0.1126 0.053 Uiso 1 1 calc R . .
C6 C 0.7712(3) 0.1732(2) -0.07859(12) 0.0342(7) Uani 1 1 d . . .
H6A H 0.8153 0.2027 -0.0482 0.041 Uiso 1 1 calc R . .
C7 C 0.8448(2) 0.02346(18) 0.00524(11) 0.0256(6) Uani 1 1 d . . .
C8 C 0.9492(2) -0.03151(18) 0.03789(11) 0.0265(6) Uani 1 1 d . A .
C9 C 0.9967(3) -0.0831(2) -0.00289(11) 0.0309(7) Uani 1 1 d . . .
H9A H 1.0838 -0.0792 0.0052 0.037 Uiso 1 1 calc R . .
H9B H 0.9736 -0.1494 -0.0043 0.037 Uiso 1 1 calc R . .
C10 C 0.9433(3) -0.0361(2) -0.05342(13) 0.0309(7) Uani 1 1 d . . .
C11 C 0.9148(3) -0.08983(19) 0.07959(11) 0.0286(6) Uani 1 1 d . A .
H11A H 0.8358 -0.1179 0.0667 0.034 Uiso 1 1 calc R . .
H11B H 0.9730 -0.1398 0.0919 0.034 Uiso 1 1 calc R . .
C12 C 0.9145(3) -0.02007(19) 0.12179(12) 0.0287(6) Uani 1 1 d . . .
C13 C 0.9787(2) 0.05568(19) 0.11748(11) 0.0275(6) Uani 1 1 d . A .
C14 C 1.0342(3) 0.04196(19) 0.07142(12) 0.0275(6) Uani 1 1 d . . .
C15 C 1.0432(2) 0.1283(2) 0.04261(11) 0.0282(6) Uani 1 1 d . A .
C16 C 1.1534(3) 0.00129(19) 0.08921(12) 0.0304(6) Uani 1 1 d . A .
C17 C 0.9951(2) 0.14464(19) 0.14627(11) 0.0271(6) Uani 1 1 d . . .
C18 C 0.8969(3) 0.1970(2) 0.14929(13) 0.0385(8) Uani 1 1 d . A .
H18A H 0.8199 0.1747 0.1341 0.046 Uiso 1 1 calc R . .
C19 C 0.9120(3) 0.2819(2) 0.17458(14) 0.0415(8) Uani 1 1 d . . .
H19A H 0.8451 0.3174 0.1770 0.050 Uiso 1 1 calc R A .
C20 C 1.0235(3) 0.3151(2) 0.19623(12) 0.0396(8) Uani 1 1 d . A .
H20A H 1.0334 0.3737 0.2131 0.048 Uiso 1 1 calc R . .
C21 C 1.1200(3) 0.2636(2) 0.19341(13) 0.0403(8) Uani 1 1 d . . .
H21A H 1.1969 0.2862 0.2088 0.048 Uiso 1 1 calc R A .
C22 C 1.1065(3) 0.1784(2) 0.16829(13) 0.0357(7) Uani 1 1 d . A .
H22A H 1.1740 0.1434 0.1662 0.043 Uiso 1 1 calc R . .
C23 C 0.8465(3) -0.0398(2) 0.16073(12) 0.0340(7) Uani 1 1 d . A .
C24 C 0.8253(14) 0.0080(8) 0.2453(4) 0.060(3) Uani 0.50(2) 1 d PDU A 1
H24A H 0.8603 -0.0455 0.2669 0.072 Uiso 0.50(2) 1 calc PR A 1
H24B H 0.7390 -0.0012 0.2340 0.072 Uiso 0.50(2) 1 calc PR A 1
C25 C 0.8527(17) 0.0965(8) 0.2751(5) 0.083(4) Uani 0.50(2) 1 d PDU A 1
H25A H 0.8256 0.0920 0.3069 0.125 Uiso 0.50(2) 1 calc PR A 1
H25B H 0.8126 0.1482 0.2541 0.125 Uiso 0.50(2) 1 calc PR A 1
H25C H 0.9380 0.1072 0.2836 0.125 Uiso 0.50(2) 1 calc PR A 1
C24' C 0.7824(12) 0.0143(9) 0.2297(6) 0.066(3) Uani 0.50(2) 1 d PDU A 2
H24C H 0.7048 0.0089 0.2047 0.079 Uiso 0.50(2) 1 calc PR A 2
H24D H 0.7933 -0.0415 0.2520 0.079 Uiso 0.50(2) 1 calc PR A 2
C25' C 0.7822(16) 0.0964(7) 0.2614(5) 0.075(3) Uani 0.50(2) 1 d PDU A 2
H25D H 0.7214 0.0898 0.2808 0.113 Uiso 0.50(2) 1 calc PR A 2
H25E H 0.7655 0.1514 0.2393 0.113 Uiso 0.50(2) 1 calc PR A 2
H25F H 0.8595 0.1031 0.2856 0.113 Uiso 0.50(2) 1 calc PR A 2
C26 C 0.0437(3) 0.58142(19) -0.08585(11) 0.0280(6) Uani 1 1 d . . .
C27 C 0.0644(3) 0.5373(2) -0.12892(12) 0.0374(7) Uani 1 1 d . . .
H27A H 0.0614 0.4715 -0.1316 0.045 Uiso 1 1 calc R . .
C28 C 0.0893(4) 0.5906(2) -0.16787(13) 0.0495(9) Uani 1 1 d . . .
H28A H 0.1029 0.5613 -0.1978 0.059 Uiso 1 1 calc R . .
C29 C 0.0945(4) 0.6866(3) -0.16359(14) 0.0516(10) Uani 1 1 d . . .
H29A H 0.1114 0.7228 -0.1906 0.062 Uiso 1 1 calc R . .
C30 C 0.0751(4) 0.7300(3) -0.12012(15) 0.0492(10) Uani 1 1 d . . .
H30A H 0.0804 0.7957 -0.1169 0.059 Uiso 1 1 calc R . .
C31 C 0.0479(3) 0.6765(2) -0.08100(13) 0.0377(7) Uani 1 1 d . . .
H31A H 0.0325 0.7055 -0.0514 0.045 Uiso 1 1 calc R . .
C32 C 0.0848(2) 0.52846(18) 0.00535(11) 0.0264(6) Uani 1 1 d . . .
C33 C 0.0196(3) 0.47145(18) 0.03851(11) 0.0263(6) Uani 1 1 d . . .
C34 C -0.0731(3) 0.41875(19) -0.00103(11) 0.0300(6) Uani 1 1 d . . .
H34A H -0.0518 0.3522 -0.0014 0.036 Uiso 1 1 calc R . .
H34B H -0.1511 0.4239 0.0070 0.036 Uiso 1 1 calc R . .
C35 C -0.0752(3) 0.4631(2) -0.05194(13) 0.0292(7) Uani 1 1 d . . .
C36 C 0.1048(3) 0.41494(19) 0.07962(11) 0.0291(6) Uani 1 1 d . . .
H36A H 0.0634 0.3632 0.0922 0.035 Uiso 1 1 calc R . .
H36B H 0.1697 0.3893 0.0660 0.035 Uiso 1 1 calc R . .
C37 C 0.1507(3) 0.4842(2) 0.12201(11) 0.0278(6) Uani 1 1 d . . .
C38 C 0.0799(2) 0.55769(18) 0.11937(10) 0.0249(6) Uani 1 1 d . . .
C39 C -0.0282(2) 0.54393(18) 0.07371(11) 0.0254(6) Uani 1 1 d . . .
C40 C -0.1275(3) 0.5021(2) 0.09109(12) 0.0309(7) Uani 1 1 d . . .
C41 C -0.0705(3) 0.63025(19) 0.04528(12) 0.0284(6) Uani 1 1 d . . .
C42 C 0.0910(3) 0.64527(19) 0.14986(11) 0.0273(6) Uani 1 1 d . . .
C43 C 0.1891(3) 0.7014(2) 0.15270(13) 0.0394(8) Uani 1 1 d . . .
H43A H 0.2485 0.6835 0.1360 0.047 Uiso 1 1 calc R . .
C44 C 0.1992(3) 0.7847(2) 0.18054(14) 0.0467(9) Uani 1 1 d . . .
H44A H 0.2659 0.8235 0.1827 0.056 Uiso 1 1 calc R . .
C45 C 0.1136(3) 0.8105(2) 0.20458(14) 0.0437(8) Uani 1 1 d . . .
H45A H 0.1220 0.8666 0.2239 0.052 Uiso 1 1 calc R . .
C46 C 0.0157(3) 0.7560(2) 0.20110(14) 0.0465(9) Uani 1 1 d . . .
H46A H -0.0441 0.7747 0.2175 0.056 Uiso 1 1 calc R . .
C47 C 0.0042(3) 0.6731(2) 0.17330(13) 0.0377(8) Uani 1 1 d . . .
H47A H -0.0639 0.6356 0.1705 0.045 Uiso 1 1 calc R . .
C48 C 0.2634(3) 0.4636(2) 0.16008(12) 0.0322(7) Uani 1 1 d . . .
C49 C 0.4043(4) 0.5108(4) 0.23580(19) 0.0743(16) Uani 1 1 d . . .
H49A H 0.4040 0.4550 0.2574 0.089 Uiso 1 1 calc R . .
H49B H 0.4663 0.5028 0.2167 0.089 Uiso 1 1 calc R . .
C50 C 0.4284(5) 0.5934(4) 0.2682(2) 0.0901(18) Uani 1 1 d . . .
H50A H 0.5055 0.5872 0.2926 0.135 Uiso 1 1 calc R . .
H50B H 0.3672 0.6004 0.2873 0.135 Uiso 1 1 calc R . .
H50C H 0.4285 0.6483 0.2465 0.135 Uiso 1 1 calc R . .
C51 C 0.6915(2) 0.67102(19) 0.20159(11) 0.0261(6) Uani 1 1 d . . .
C52 C 0.6975(3) 0.5759(2) 0.19251(12) 0.0325(7) Uani 1 1 d . . .
H52A H 0.6616 0.5508 0.1596 0.039 Uiso 1 1 calc R . .
C53 C 0.7563(3) 0.5184(2) 0.23200(14) 0.0388(8) Uani 1 1 d . . .
H53A H 0.7618 0.4536 0.2262 0.047 Uiso 1 1 calc R . .
C54 C 0.8072(3) 0.5563(2) 0.28026(13) 0.0422(8) Uani 1 1 d . . .
H54A H 0.8453 0.5169 0.3078 0.051 Uiso 1 1 calc R . .
C55 C 0.8023(3) 0.6512(2) 0.28821(12) 0.0421(8) Uani 1 1 d . . .
H55A H 0.8385 0.6768 0.3210 0.051 Uiso 1 1 calc R . .
C56 C 0.7453(3) 0.7083(2) 0.24882(11) 0.0336(7) Uani 1 1 d . . .
H56A H 0.7430 0.7735 0.2542 0.040 Uiso 1 1 calc R . .
C57 C 0.6414(3) 0.72800(18) 0.11087(11) 0.0256(6) Uani 1 1 d . . .
C58 C 0.5399(2) 0.78408(18) 0.07677(11) 0.0256(6) Uani 1 1 d . . .
C59 C 0.4891(3) 0.8367(2) 0.11566(11) 0.0291(6) Uani 1 1 d . . .
H59A H 0.5129 0.9028 0.1170 0.035 Uiso 1 1 calc R . .
H59B H 0.4019 0.8333 0.1063 0.035 Uiso 1 1 calc R . .
C60 C 0.5385(3) 0.7902(2) 0.16700(12) 0.0284(7) Uani 1 1 d . . .
C61 C 0.5799(3) 0.8404(2) 0.03558(11) 0.0296(6) Uani 1 1 d . . .
H61A H 0.5242 0.8916 0.0225 0.036 Uiso 1 1 calc R . .
H61B H 0.6595 0.8668 0.0495 0.036 Uiso 1 1 calc R . .
C62 C 0.5808(2) 0.77028(19) -0.00635(11) 0.0270(6) Uani 1 1 d . . .
C63 C 0.5146(2) 0.69503(19) -0.00306(11) 0.0265(6) Uani 1 1 d . . .
C64 C 0.4552(3) 0.71067(18) 0.04208(12) 0.0265(6) Uani 1 1 d . . .
C65 C 0.4437(3) 0.62444(19) 0.07104(12) 0.0286(6) Uani 1 1 d . . .
C66 C 0.3367(3) 0.7517(2) 0.02300(12) 0.0295(6) Uani 1 1 d . . .
C67 C 0.4983(3) 0.6069(2) -0.03187(11) 0.0288(6) Uani 1 1 d . . .
C68 C 0.5950(3) 0.5537(2) -0.03478(13) 0.0383(8) Uani 1 1 d . . .
H68A H 0.6720 0.5753 -0.0188 0.046 Uiso 1 1 calc R . .
C69 C 0.5814(3) 0.4694(2) -0.06059(14) 0.0446(8) Uani 1 1 d . . .
H69A H 0.6486 0.4332 -0.0617 0.054 Uiso 1 1 calc R . .
C70 C 0.4700(3) 0.4382(2) -0.08468(13) 0.0412(8) Uani 1 1 d . . .
H70A H 0.4604 0.3814 -0.1033 0.049 Uiso 1 1 calc R . .
C71 C 0.3736(3) 0.4896(2) -0.08167(14) 0.0435(8) Uani 1 1 d . . .
H71A H 0.2970 0.4673 -0.0978 0.052 Uiso 1 1 calc R . .
C72 C 0.3854(3) 0.5739(2) -0.05549(13) 0.0381(8) Uani 1 1 d . . .
H72A H 0.3175 0.6087 -0.0536 0.046 Uiso 1 1 calc R . .
C73 C 0.6509(3) 0.79056(19) -0.04441(11) 0.0289(6) Uani 1 1 d . . .
C74 C 0.7023(4) 0.7435(3) -0.12165(16) 0.0556(11) Uani 1 1 d . . .
H74A H 0.7858 0.7550 -0.1039 0.067 Uiso 1 1 calc R . .
H74B H 0.6730 0.7974 -0.1441 0.067 Uiso 1 1 calc R . .
C75 C 0.6925(5) 0.6573(3) -0.15311(16) 0.0683(13) Uani 1 1 d . . .
H75A H 0.7392 0.6641 -0.1788 0.102 Uiso 1 1 calc R . .
H75B H 0.6097 0.6467 -0.1707 0.102 Uiso 1 1 calc R . .
H75C H 0.7222 0.6045 -0.1306 0.102 Uiso 1 1 calc R . .
C76 C 0.4449(3) 0.1737(2) 0.20283(12) 0.0297(6) Uani 1 1 d . . .
C77 C 0.4377(3) 0.2176(2) 0.24805(13) 0.0409(8) Uani 1 1 d . . .
H77A H 0.4532 0.2822 0.2527 0.049 Uiso 1 1 calc R . .
C78 C 0.4073(4) 0.1655(3) 0.28627(14) 0.0556(10) Uani 1 1 d . . .
H78A H 0.4016 0.1948 0.3174 0.067 Uiso 1 1 calc R . .
C79 C 0.3852(4) 0.0712(3) 0.27994(15) 0.0519(10) Uani 1 1 d . . .
H79A H 0.3629 0.0362 0.3062 0.062 Uiso 1 1 calc R . .
C80 C 0.3958(3) 0.0290(2) 0.23513(15) 0.0432(9) Uani 1 1 d . . .
H80A H 0.3830 -0.0360 0.2309 0.052 Uiso 1 1 calc R . .
C81 C 0.4246(3) 0.0792(2) 0.19651(12) 0.0346(7) Uani 1 1 d . . .
H81A H 0.4307 0.0494 0.1655 0.042 Uiso 1 1 calc R . .
C82 C 0.4053(2) 0.22798(19) 0.11185(11) 0.0269(6) Uani 1 1 d . . .
C83 C 0.4721(3) 0.28298(18) 0.07860(11) 0.0262(6) Uani 1 1 d . . .
C84 C 0.5665(3) 0.3343(2) 0.11868(11) 0.0305(6) Uani 1 1 d . . .
H84A H 0.6439 0.3300 0.1100 0.037 Uiso 1 1 calc R . .
H84B H 0.5454 0.4006 0.1203 0.037 Uiso 1 1 calc R . .
C85 C 0.5705(3) 0.2870(2) 0.16908(13) 0.0305(7) Uani 1 1 d . . .
C86 C 0.3895(3) 0.34117(19) 0.03687(12) 0.0298(6) Uani 1 1 d . . .
H86A H 0.3258 0.3696 0.0502 0.036 Uiso 1 1 calc R . .
H86B H 0.4334 0.3909 0.0240 0.036 Uiso 1 1 calc R . .
C87 C 0.3409(3) 0.2716(2) -0.00471(11) 0.0293(6) Uani 1 1 d . . .
C88 C 0.4092(3) 0.19536(19) -0.00119(11) 0.0268(6) Uani 1 1 d . . .
C89 C 0.5181(3) 0.20942(19) 0.04434(11) 0.0272(6) Uani 1 1 d . . .
C90 C 0.5585(2) 0.12271(19) 0.07300(11) 0.0272(6) Uani 1 1 d . . .
C91 C 0.6162(3) 0.2499(2) 0.02586(12) 0.0307(6) Uani 1 1 d . . .
C92 C 0.3931(3) 0.10745(19) -0.03040(11) 0.0285(6) Uani 1 1 d . . .
C93 C 0.2899(3) 0.0560(2) -0.03453(13) 0.0365(7) Uani 1 1 d . . .
H93A H 0.2300 0.0788 -0.0193 0.044 Uiso 1 1 calc R . .
C94 C 0.2744(3) -0.0279(2) -0.06059(13) 0.0375(7) Uani 1 1 d . . .
H94A H 0.2040 -0.0625 -0.0632 0.045 Uiso 1 1 calc R . .
C95 C 0.3611(3) -0.0610(2) -0.08272(12) 0.0358(7) Uani 1 1 d . . .
H95A H 0.3497 -0.1181 -0.1011 0.043 Uiso 1 1 calc R . .
C96 C 0.4641(3) -0.0120(2) -0.07837(12) 0.0336(7) Uani 1 1 d . . .
H96A H 0.5239 -0.0354 -0.0934 0.040 Uiso 1 1 calc R . .
C97 C 0.4802(3) 0.0718(2) -0.05187(13) 0.0334(7) Uani 1 1 d . . .
H97A H 0.5518 0.1050 -0.0484 0.040 Uiso 1 1 calc R . .
C98 C 0.2286(3) 0.2930(2) -0.04289(12) 0.0340(7) Uani 1 1 d . . .
C99 C 0.0900(4) 0.2463(3) -0.1185(2) 0.0852(19) Uani 1 1 d . . .
H99A H 0.0935 0.3003 -0.1410 0.102 Uiso 1 1 calc R . .
H99B H 0.0282 0.2584 -0.0998 0.102 Uiso 1 1 calc R . .
C100 C 0.0612(5) 0.1628(3) -0.1497(2) 0.0887(18) Uani 1 1 d . . .
H10A H -0.0159 0.1704 -0.1739 0.133 Uiso 1 1 calc R . .
H10B H 0.0589 0.1095 -0.1272 0.133 Uiso 1 1 calc R . .
H10C H 0.1214 0.1524 -0.1690 0.133 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 C7 1.204(3) . ?
O2 C10 1.211(4) . ?
O3 C23 1.205(4) . ?
O4 C23 1.324(4) . ?
O4 C24 1.447(7) . ?
O4 C24' 1.477(8) . ?
O5 C32 1.206(3) . ?
O6 C35 1.216(4) . ?
O7 C48 1.202(4) . ?
O8 C48 1.319(4) . ?
O8 C49 1.475(5) . ?
O9 C57 1.215(3) . ?
O10 C60 1.207(4) . ?
O11 C73 1.204(3) . ?
O12 C73 1.327(3) . ?
O12 C74 1.465(4) . ?
O13 C82 1.205(3) . ?
O14 C85 1.202(4) . ?
O15 C98 1.206(4) . ?
O16 C98 1.320(4) . ?
O16 C99 1.453(5) . ?
N1 C7 1.394(4) . ?
N1 C10 1.400(4) . ?
N1 C1 1.438(4) . ?
N2 C15 1.144(4) . ?
N3 C16 1.148(4) . ?
N4 C35 1.388(4) . ?
N4 C32 1.392(4) . ?
N4 C26 1.440(4) . ?
N5 C41 1.144(4) . ?
N6 C40 1.145(4) . ?
N7 C60 1.388(4) . ?
N7 C57 1.395(4) . ?
N7 C51 1.435(3) . ?
N8 C65 1.139(4) . ?
N9 C66 1.141(4) . ?
N10 C82 1.393(4) . ?
N10 C85 1.395(4) . ?
N10 C76 1.436(4) . ?
N11 C90 1.139(4) . ?
N12 C91 1.148(4) . ?
C1 C6 1.378(4) . ?
C1 C2 1.381(4) . ?
C2 C3 1.386(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.536(4) . ?
C8 C11 1.526(4) . ?
C8 C9 1.531(4) . ?
C8 C14 1.574(4) . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.511(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.345(4) . ?
C12 C23 1.483(4) . ?
C13 C17 1.482(4) . ?
C13 C14 1.538(4) . ?
C14 C15 1.479(4) . ?
C14 C16 1.479(4) . ?
C17 C22 1.381(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C24 C25 1.494(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24' C25' 1.455(9) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C31 1.375(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.381(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.397(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.540(4) . ?
C33 C34 1.520(4) . ?
C33 C36 1.526(4) . ?
C33 C39 1.595(4) . ?
C34 C35 1.498(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C37 1.507(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.335(4) . ?
C37 C48 1.486(4) . ?
C38 C42 1.490(4) . ?
C38 C39 1.542(4) . ?
C39 C41 1.478(4) . ?
C39 C40 1.480(4) . ?
C42 C47 1.376(4) . ?
C42 C43 1.390(4) . ?
C43 C44 1.401(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.366(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.373(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.395(4) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C49 C50 1.458(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.375(4) . ?
C51 C52 1.396(4) . ?
C52 C53 1.385(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.394(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.386(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.374(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.539(4) . ?
C58 C59 1.519(4) . ?
C58 C61 1.530(4) . ?
C58 C64 1.584(4) . ?
C59 C60 1.510(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C62 1.511(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.347(4) . ?
C62 C73 1.482(4) . ?
C63 C67 1.472(4) . ?
C63 C64 1.548(4) . ?
C64 C66 1.479(4) . ?
C64 C65 1.486(4) . ?
C67 C68 1.384(4) . ?
C67 C72 1.401(4) . ?
C68 C69 1.385(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.381(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.368(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.391(5) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C74 C75 1.487(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C81 1.384(4) . ?
C76 C77 1.385(4) . ?
C77 C78 1.382(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.384(5) . ?
C78 H78A 0.9500 . ?
C79 C80 1.376(5) . ?
C79 H79A 0.9500 . ?
C80 C81 1.368(5) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 C83 1.538(4) . ?
C83 C84 1.529(4) . ?
C83 C86 1.534(4) . ?
C83 C89 1.578(4) . ?
C84 C85 1.500(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C86 C87 1.501(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.348(4) . ?
C87 C98 1.486(4) . ?
C88 C92 1.475(4) . ?
C88 C89 1.546(4) . ?
C89 C91 1.476(4) . ?
C89 C90 1.481(4) . ?
C92 C97 1.384(4) . ?
C92 C93 1.397(4) . ?
C93 C94 1.384(4) . ?
C93 H93A 0.9500 . ?
C94 C95 1.378(5) . ?
C94 H94A 0.9500 . ?
C95 C96 1.376(5) . ?
C95 H95A 0.9500 . ?
C96 C97 1.388(4) . ?
C96 H96A 0.9500 . ?
C97 H97A 0.9500 . ?
C99 C100 1.455(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?

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
C23 O4 C24 122.7(5) . . ?
C23 O4 C24' 109.5(6) . . ?
C24 O4 C24' 22.7(7) . . ?
C48 O8 C49 116.5(3) . . ?
C73 O12 C74 117.2(3) . . ?
C98 O16 C99 116.5(3) . . ?
C7 N1 C10 112.6(2) . . ?
C7 N1 C1 123.0(2) . . ?
C10 N1 C1 124.1(3) . . ?
C35 N4 C32 112.4(3) . . ?
C35 N4 C26 124.6(2) . . ?
C32 N4 C26 122.8(2) . . ?
C60 N7 C57 112.9(2) . . ?
C60 N7 C51 123.7(3) . . ?
C57 N7 C51 123.4(2) . . ?
C82 N10 C85 112.2(2) . . ?
C82 N10 C76 123.2(2) . . ?
C85 N10 C76 124.5(2) . . ?
C6 C1 C2 121.3(3) . . ?
C6 C1 N1 118.8(3) . . ?
C2 C1 N1 119.9(3) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
O1 C7 N1 125.2(3) . . ?
O1 C7 C8 126.8(3) . . ?
N1 C7 C8 107.9(2) . . ?
C11 C8 C9 117.3(2) . . ?
C11 C8 C7 112.6(2) . . ?
C9 C8 C7 102.8(2) . . ?
C11 C8 C14 101.3(2) . . ?
C9 C8 C14 116.3(2) . . ?
C7 C8 C14 106.4(2) . . ?
C10 C9 C8 106.1(2) . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O2 C10 N1 124.7(3) . . ?
O2 C10 C9 127.6(3) . . ?
N1 C10 C9 107.7(3) . . ?
C12 C11 C8 103.2(2) . . ?
C12 C11 H11A 111.1 . . ?
C8 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
C8 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C23 128.4(3) . . ?
C13 C12 C11 111.9(3) . . ?
C23 C12 C11 119.7(3) . . ?
C12 C13 C17 131.4(3) . . ?
C12 C13 C14 108.5(3) . . ?
C17 C13 C14 120.0(2) . . ?
C15 C14 C16 108.6(2) . . ?
C15 C14 C13 114.0(2) . . ?
C16 C14 C13 110.0(2) . . ?
C15 C14 C8 112.5(2) . . ?
C16 C14 C8 109.4(2) . . ?
C13 C14 C8 102.2(2) . . ?
N2 C15 C14 176.1(3) . . ?
N3 C16 C14 176.1(3) . . ?
C22 C17 C18 119.4(3) . . ?
C22 C17 C13 121.0(3) . . ?
C18 C17 C13 119.5(3) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
O3 C23 O4 124.2(3) . . ?
O3 C23 C12 123.5(3) . . ?
O4 C23 C12 112.3(3) . . ?
O4 C24 C25 106.7(8) . . ?
O4 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O4 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25' C24' O4 113.1(8) . . ?
C25' C24' H24C 109.0 . . ?
O4 C24' H24C 109.0 . . ?
C25' C24' H24D 109.0 . . ?
O4 C24' H24D 109.0 . . ?
H24C C24' H24D 107.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C31 C26 C27 121.7(3) . . ?
C31 C26 N4 118.6(3) . . ?
C27 C26 N4 119.7(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27A 120.6 . . ?
C26 C27 H27A 120.6 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C26 C31 C30 119.2(3) . . ?
C26 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
O5 C32 N4 125.2(3) . . ?
O5 C32 C33 127.3(3) . . ?
N4 C32 C33 107.5(2) . . ?
C34 C33 C36 117.7(2) . . ?
C34 C33 C32 103.6(2) . . ?
C36 C33 C32 111.8(2) . . ?
C34 C33 C39 116.3(2) . . ?
C36 C33 C39 100.7(2) . . ?
C32 C33 C39 106.5(2) . . ?
C35 C34 C33 105.7(2) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
O6 C35 N4 124.2(3) . . ?
O6 C35 C34 127.1(3) . . ?
N4 C35 C34 108.7(3) . . ?
C37 C36 C33 103.9(2) . . ?
C37 C36 H36A 111.0 . . ?
C33 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C33 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C48 129.1(3) . . ?
C38 C37 C36 112.4(2) . . ?
C48 C37 C36 118.5(3) . . ?
C37 C38 C42 132.2(3) . . ?
C37 C38 C39 108.6(2) . . ?
C42 C38 C39 119.2(2) . . ?
C41 C39 C40 108.2(2) . . ?
C41 C39 C38 114.0(2) . . ?
C40 C39 C38 111.0(2) . . ?
C41 C39 C33 111.6(2) . . ?
C40 C39 C33 109.5(2) . . ?
C38 C39 C33 102.3(2) . . ?
N6 C40 C39 176.3(3) . . ?
N5 C41 C39 175.4(3) . . ?
C47 C42 C43 119.7(3) . . ?
C47 C42 C38 121.3(3) . . ?
C43 C42 C38 118.9(3) . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43A 120.4 . . ?
C44 C43 H43A 120.4 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C42 C47 C46 120.4(3) . . ?
C42 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
O7 C48 O8 123.5(3) . . ?
O7 C48 C37 122.7(3) . . ?
O8 C48 C37 113.9(3) . . ?
C50 C49 O8 108.5(4) . . ?
C50 C49 H49A 110.0 . . ?
O8 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
O8 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 120.8(3) . . ?
C56 C51 N7 120.7(2) . . ?
C52 C51 N7 118.5(2) . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C52 C53 C54 119.5(3) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C51 119.9(3) . . ?
C55 C56 H56A 120.1 . . ?
C51 C56 H56A 120.1 . . ?
O9 C57 N7 125.5(3) . . ?
O9 C57 C58 127.0(3) . . ?
N7 C57 C58 107.5(2) . . ?
C59 C58 C61 117.8(2) . . ?
C59 C58 C57 103.3(2) . . ?
C61 C58 C57 112.1(2) . . ?
C59 C58 C64 116.1(2) . . ?
C61 C58 C64 100.9(2) . . ?
C57 C58 C64 106.2(2) . . ?
C60 C59 C58 105.9(2) . . ?
C60 C59 H59A 110.6 . . ?
C58 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
C58 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
O10 C60 N7 125.3(3) . . ?
O10 C60 C59 126.9(3) . . ?
N7 C60 C59 107.8(3) . . ?
C62 C61 C58 103.8(2) . . ?
C62 C61 H61A 111.0 . . ?
C58 C61 H61A 111.0 . . ?
C62 C61 H61B 111.0 . . ?
C58 C61 H61B 111.0 . . ?
H61A C61 H61B 109.0 . . ?
C63 C62 C73 128.7(3) . . ?
C63 C62 C61 112.4(3) . . ?
C73 C62 C61 118.8(2) . . ?
C62 C63 C67 131.5(3) . . ?
C62 C63 C64 107.9(2) . . ?
C67 C63 C64 120.5(2) . . ?
C66 C64 C65 108.5(2) . . ?
C66 C64 C63 110.5(2) . . ?
C65 C64 C63 113.5(2) . . ?
C66 C64 C58 109.6(2) . . ?
C65 C64 C58 112.0(2) . . ?
C63 C64 C58 102.6(2) . . ?
N8 C65 C64 176.6(3) . . ?
N9 C66 C64 176.6(3) . . ?
C68 C67 C72 118.7(3) . . ?
C68 C67 C63 120.2(3) . . ?
C72 C67 C63 121.1(3) . . ?
C67 C68 C69 121.1(3) . . ?
C67 C68 H68A 119.4 . . ?
C69 C68 H68A 119.4 . . ?
C70 C69 C68 119.8(3) . . ?
C70 C69 H69A 120.1 . . ?
C68 C69 H69A 120.1 . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70A 120.2 . . ?
C69 C70 H70A 120.2 . . ?
C70 C71 C72 121.3(3) . . ?
C70 C71 H71A 119.4 . . ?
C72 C71 H71A 119.4 . . ?
C71 C72 C67 119.3(3) . . ?
C71 C72 H72A 120.3 . . ?
C67 C72 H72A 120.3 . . ?
O11 C73 O12 123.7(3) . . ?
O11 C73 C62 122.6(3) . . ?
O12 C73 C62 113.7(2) . . ?
O12 C74 C75 108.3(3) . . ?
O12 C74 H74A 110.0 . . ?
C75 C74 H74A 110.0 . . ?
O12 C74 H74B 110.0 . . ?
C75 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 120.7(3) . . ?
C81 C76 N10 119.8(3) . . ?
C77 C76 N10 119.5(3) . . ?
C78 C77 C76 118.6(3) . . ?
C78 C77 H77A 120.7 . . ?
C76 C77 H77A 120.7 . . ?
C77 C78 C79 121.1(4) . . ?
C77 C78 H78A 119.5 . . ?
C79 C78 H78A 119.5 . . ?
C80 C79 C78 119.1(4) . . ?
C80 C79 H79A 120.5 . . ?
C78 C79 H79A 120.5 . . ?
C81 C80 C79 121.0(3) . . ?
C81 C80 H80A 119.5 . . ?
C79 C80 H80A 119.5 . . ?
C80 C81 C76 119.6(3) . . ?
C80 C81 H81A 120.2 . . ?
C76 C81 H81A 120.2 . . ?
O13 C82 N10 125.1(3) . . ?
O13 C82 C83 126.9(3) . . ?
N10 C82 C83 108.0(2) . . ?
C84 C83 C86 117.7(2) . . ?
C84 C83 C82 103.0(2) . . ?
C86 C83 C82 112.5(2) . . ?
C84 C83 C89 116.2(2) . . ?
C86 C83 C89 100.8(2) . . ?
C82 C83 C89 106.4(2) . . ?
C85 C84 C83 105.7(2) . . ?
C85 C84 H84A 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
O14 C85 N10 124.8(3) . . ?
O14 C85 C84 126.7(3) . . ?
N10 C85 C84 108.4(3) . . ?
C87 C86 C83 103.4(2) . . ?
C87 C86 H86A 111.1 . . ?
C83 C86 H86A 111.1 . . ?
C87 C86 H86B 111.1 . . ?
C83 C86 H86B 111.1 . . ?
H86A C86 H86B 109.0 . . ?
C88 C87 C98 128.8(3) . . ?
C88 C87 C86 112.3(2) . . ?
C98 C87 C86 118.8(2) . . ?
C87 C88 C92 131.7(3) . . ?
C87 C88 C89 108.0(2) . . ?
C92 C88 C89 120.3(2) . . ?
C91 C89 C90 109.3(2) . . ?
C91 C89 C88 110.3(2) . . ?
C90 C89 C88 113.3(2) . . ?
C91 C89 C83 109.4(2) . . ?
C90 C89 C83 112.1(2) . . ?
C88 C89 C83 102.3(2) . . ?
N11 C90 C89 175.4(3) . . ?
N12 C91 C89 175.7(3) . . ?
C97 C92 C93 118.6(3) . . ?
C97 C92 C88 121.7(3) . . ?
C93 C92 C88 119.6(3) . . ?
C94 C93 C92 120.5(3) . . ?
C94 C93 H93A 119.8 . . ?
C92 C93 H93A 119.8 . . ?
C95 C94 C93 119.9(3) . . ?
C95 C94 H94A 120.1 . . ?
C93 C94 H94A 120.1 . . ?
C96 C95 C94 120.5(3) . . ?
C96 C95 H95A 119.8 . . ?
C94 C95 H95A 119.8 . . ?
C95 C96 C97 119.7(3) . . ?
C95 C96 H96A 120.1 . . ?
C97 C96 H96A 120.1 . . ?
C92 C97 C96 120.8(3) . . ?
C92 C97 H97A 119.6 . . ?
C96 C97 H97A 119.6 . . ?
O15 C98 O16 124.0(3) . . ?
O15 C98 C87 122.4(3) . . ?
O16 C98 C87 113.6(3) . . ?
O16 C99 C100 109.4(4) . . ?
O16 C99 H99A 109.8 . . ?
C100 C99 H99A 109.8 . . ?
O16 C99 H99B 109.8 . . ?
C100 C99 H99B 109.8 . . ?
H99A C99 H99B 108.3 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

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
C7 N1 C1 C6 57.0(4) . . . . ?
C10 N1 C1 C6 -129.6(3) . . . . ?
C7 N1 C1 C2 -122.6(3) . . . . ?
C10 N1 C1 C2 50.8(4) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
N1 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
N1 C1 C6 C5 -178.6(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C10 N1 C7 O1 -170.8(3) . . . . ?
C1 N1 C7 O1 3.3(4) . . . . ?
C10 N1 C7 C8 12.0(3) . . . . ?
C1 N1 C7 C8 -173.9(2) . . . . ?
O1 C7 C8 C11 38.9(4) . . . . ?
N1 C7 C8 C11 -144.0(2) . . . . ?
O1 C7 C8 C9 166.0(3) . . . . ?
N1 C7 C8 C9 -16.8(3) . . . . ?
O1 C7 C8 C14 -71.3(3) . . . . ?
N1 C7 C8 C14 105.9(2) . . . . ?
C11 C8 C9 C10 139.6(3) . . . . ?
C7 C8 C9 C10 15.6(3) . . . . ?
C14 C8 C9 C10 -100.2(3) . . . . ?
C7 N1 C10 O2 177.0(3) . . . . ?
C1 N1 C10 O2 2.9(5) . . . . ?
C7 N1 C10 C9 -1.5(3) . . . . ?
C1 N1 C10 C9 -175.6(2) . . . . ?
C8 C9 C10 O2 172.1(3) . . . . ?
C8 C9 C10 N1 -9.5(3) . . . . ?
C9 C8 C11 C12 160.7(2) . . . . ?
C7 C8 C11 C12 -80.3(3) . . . . ?
C14 C8 C11 C12 33.0(3) . . . . ?
C8 C11 C12 C13 -20.5(3) . . . . ?
C8 C11 C12 C23 158.5(3) . . . . ?
C23 C12 C13 C17 -5.4(5) . . . . ?
C11 C12 C13 C17 173.6(3) . . . . ?
C23 C12 C13 C14 178.8(3) . . . . ?
C11 C12 C13 C14 -2.2(3) . . . . ?
C12 C13 C14 C15 144.9(3) . . . . ?
C17 C13 C14 C15 -31.4(3) . . . . ?
C12 C13 C14 C16 -92.9(3) . . . . ?
C17 C13 C14 C16 90.8(3) . . . . ?
C12 C13 C14 C8 23.2(3) . . . . ?
C17 C13 C14 C8 -153.1(2) . . . . ?
C11 C8 C14 C15 -156.8(3) . . . . ?
C9 C8 C14 C15 74.8(3) . . . . ?
C7 C8 C14 C15 -38.9(3) . . . . ?
C11 C8 C14 C16 82.4(3) . . . . ?
C9 C8 C14 C16 -46.0(3) . . . . ?
C7 C8 C14 C16 -159.8(3) . . . . ?
C11 C8 C14 C13 -34.1(3) . . . . ?
C9 C8 C14 C13 -162.6(2) . . . . ?
C7 C8 C14 C13 83.7(3) . . . . ?
C16 C14 C15 N2 120(5) . . . . ?
C13 C14 C15 N2 -117(5) . . . . ?
C8 C14 C15 N2 -1(5) . . . . ?
C15 C14 C16 N3 -148(5) . . . . ?
C13 C14 C16 N3 87(5) . . . . ?
C8 C14 C16 N3 -25(5) . . . . ?
C12 C13 C17 C22 128.1(4) . . . . ?
C14 C13 C17 C22 -56.5(4) . . . . ?
C12 C13 C17 C18 -54.7(4) . . . . ?
C14 C13 C17 C18 120.7(3) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
C13 C17 C18 C19 -177.7(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
C13 C17 C22 C21 177.6(3) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C24 O4 C23 O3 2.4(10) . . . . ?
C24' O4 C23 O3 -18.3(8) . . . . ?
C24 O4 C23 C12 -177.2(8) . . . . ?
C24' O4 C23 C12 162.1(7) . . . . ?
C13 C12 C23 O3 165.0(3) . . . . ?
C11 C12 C23 O3 -13.9(4) . . . . ?
C13 C12 C23 O4 -15.4(5) . . . . ?
C11 C12 C23 O4 165.7(3) . . . . ?
C23 O4 C24 C25 -164.7(7) . . . . ?
C24' O4 C24 C25 -105(2) . . . . ?
C23 O4 C24' C25' -157.8(8) . . . . ?
C24 O4 C24' C25' 73(2) . . . . ?
C35 N4 C26 C31 124.6(3) . . . . ?
C32 N4 C26 C31 -60.4(4) . . . . ?
C35 N4 C26 C27 -55.0(4) . . . . ?
C32 N4 C26 C27 120.1(3) . . . . ?
C31 C26 C27 C28 -0.3(5) . . . . ?
N4 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C31 -1.3(6) . . . . ?
C27 C26 C31 C30 -0.8(5) . . . . ?
N4 C26 C31 C30 179.7(3) . . . . ?
C29 C30 C31 C26 1.6(6) . . . . ?
C35 N4 C32 O5 170.8(3) . . . . ?
C26 N4 C32 O5 -4.8(4) . . . . ?
C35 N4 C32 C33 -11.1(3) . . . . ?
C26 N4 C32 C33 173.3(2) . . . . ?
O5 C32 C33 C34 -167.4(3) . . . . ?
N4 C32 C33 C34 14.6(3) . . . . ?
O5 C32 C33 C36 -39.7(4) . . . . ?
N4 C32 C33 C36 142.3(2) . . . . ?
O5 C32 C33 C39 69.3(3) . . . . ?
N4 C32 C33 C39 -108.7(2) . . . . ?
C36 C33 C34 C35 -136.6(3) . . . . ?
C32 C33 C34 C35 -12.7(3) . . . . ?
C39 C33 C34 C35 103.8(3) . . . . ?
C32 N4 C35 O6 -177.1(3) . . . . ?
C26 N4 C35 O6 -1.6(5) . . . . ?
C32 N4 C35 C34 2.7(3) . . . . ?
C26 N4 C35 C34 178.2(3) . . . . ?
C33 C34 C35 O6 -173.3(3) . . . . ?
C33 C34 C35 N4 7.0(3) . . . . ?
C34 C33 C36 C37 -159.5(3) . . . . ?
C32 C33 C36 C37 80.8(3) . . . . ?
C39 C33 C36 C37 -32.0(3) . . . . ?
C33 C36 C37 C38 20.7(3) . . . . ?
C33 C36 C37 C48 -159.7(3) . . . . ?
C48 C37 C38 C42 4.8(6) . . . . ?
C36 C37 C38 C42 -175.5(3) . . . . ?
C48 C37 C38 C39 -178.0(3) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C37 C38 C39 C41 -142.8(3) . . . . ?
C42 C38 C39 C41 34.8(4) . . . . ?
C37 C38 C39 C40 94.6(3) . . . . ?
C42 C38 C39 C40 -87.8(3) . . . . ?
C37 C38 C39 C33 -22.1(3) . . . . ?
C42 C38 C39 C33 155.5(2) . . . . ?
C34 C33 C39 C41 -76.5(3) . . . . ?
C36 C33 C39 C41 155.1(2) . . . . ?
C32 C33 C39 C41 38.4(3) . . . . ?
C34 C33 C39 C40 43.4(3) . . . . ?
C36 C33 C39 C40 -85.0(3) . . . . ?
C32 C33 C39 C40 158.2(2) . . . . ?
C34 C33 C39 C38 161.2(2) . . . . ?
C36 C33 C39 C38 32.8(3) . . . . ?
C32 C33 C39 C38 -83.9(2) . . . . ?
C41 C39 C40 N6 143(5) . . . . ?
C38 C39 C40 N6 -91(5) . . . . ?
C33 C39 C40 N6 21(5) . . . . ?
C40 C39 C41 N5 -123(4) . . . . ?
C38 C39 C41 N5 113(4) . . . . ?
C33 C39 C41 N5 -3(4) . . . . ?
C37 C38 C42 C47 -126.3(4) . . . . ?
C39 C38 C42 C47 56.7(4) . . . . ?
C37 C38 C42 C43 56.3(5) . . . . ?
C39 C38 C42 C43 -120.6(3) . . . . ?
C47 C42 C43 C44 1.5(5) . . . . ?
C38 C42 C43 C44 178.9(3) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C43 C42 C47 C46 -1.8(5) . . . . ?
C38 C42 C47 C46 -179.1(3) . . . . ?
C45 C46 C47 C42 0.7(5) . . . . ?
C49 O8 C48 O7 5.6(6) . . . . ?
C49 O8 C48 C37 -174.3(4) . . . . ?
C38 C37 C48 O7 -172.1(3) . . . . ?
C36 C37 C48 O7 8.3(5) . . . . ?
C38 C37 C48 O8 7.9(5) . . . . ?
C36 C37 C48 O8 -171.7(3) . . . . ?
C48 O8 C49 C50 166.0(4) . . . . ?
C60 N7 C51 C56 -50.5(4) . . . . ?
C57 N7 C51 C56 130.3(3) . . . . ?
C60 N7 C51 C52 128.0(3) . . . . ?
C57 N7 C51 C52 -51.2(4) . . . . ?
C56 C51 C52 C53 1.4(5) . . . . ?
N7 C51 C52 C53 -177.1(3) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C55 -2.1(5) . . . . ?
C53 C54 C55 C56 1.2(5) . . . . ?
C54 C55 C56 C51 0.9(5) . . . . ?
C52 C51 C56 C55 -2.2(5) . . . . ?
N7 C51 C56 C55 176.2(3) . . . . ?
C60 N7 C57 O9 171.0(3) . . . . ?
C51 N7 C57 O9 -9.7(4) . . . . ?
C60 N7 C57 C58 -10.0(3) . . . . ?
C51 N7 C57 C58 169.3(2) . . . . ?
O9 C57 C58 C59 -165.6(3) . . . . ?
N7 C57 C58 C59 15.4(3) . . . . ?
O9 C57 C58 C61 -37.7(4) . . . . ?
N7 C57 C58 C61 143.3(2) . . . . ?
O9 C57 C58 C64 71.7(3) . . . . ?
N7 C57 C58 C64 -107.3(2) . . . . ?
C61 C58 C59 C60 -139.3(3) . . . . ?
C57 C58 C59 C60 -15.0(3) . . . . ?
C64 C58 C59 C60 100.8(3) . . . . ?
C57 N7 C60 O10 -180.0(3) . . . . ?
C51 N7 C60 O10 0.7(5) . . . . ?
C57 N7 C60 C59 0.0(3) . . . . ?
C51 N7 C60 C59 -179.3(2) . . . . ?
C58 C59 C60 O10 -170.0(3) . . . . ?
C58 C59 C60 N7 10.0(3) . . . . ?
C59 C58 C61 C62 -159.5(2) . . . . ?
C57 C58 C61 C62 80.7(3) . . . . ?
C64 C58 C61 C62 -31.9(3) . . . . ?
C58 C61 C62 C63 19.6(3) . . . . ?
C58 C61 C62 C73 -160.3(2) . . . . ?
C73 C62 C63 C67 6.3(5) . . . . ?
C61 C62 C63 C67 -173.6(3) . . . . ?
C73 C62 C63 C64 -177.3(3) . . . . ?
C61 C62 C63 C64 2.9(3) . . . . ?
C62 C63 C64 C66 93.5(3) . . . . ?
C67 C63 C64 C66 -89.6(3) . . . . ?
C62 C63 C64 C65 -144.4(2) . . . . ?
C67 C63 C64 C65 32.5(3) . . . . ?
C62 C63 C64 C58 -23.3(3) . . . . ?
C67 C63 C64 C58 153.6(2) . . . . ?
C59 C58 C64 C66 44.7(3) . . . . ?
C61 C58 C64 C66 -83.9(3) . . . . ?
C57 C58 C64 C66 158.9(2) . . . . ?
C59 C58 C64 C65 -75.7(3) . . . . ?
C61 C58 C64 C65 155.6(2) . . . . ?
C57 C58 C64 C65 38.5(3) . . . . ?
C59 C58 C64 C63 162.1(2) . . . . ?
C61 C58 C64 C63 33.5(3) . . . . ?
C57 C58 C64 C63 -83.6(3) . . . . ?
C66 C64 C65 N8 -134(6) . . . . ?
C63 C64 C65 N8 103(6) . . . . ?
C58 C64 C65 N8 -13(6) . . . . ?
C65 C64 C66 N9 132(6) . . . . ?
C63 C64 C66 N9 -103(6) . . . . ?
C58 C64 C66 N9 10(6) . . . . ?
C62 C63 C67 C68 53.9(5) . . . . ?
C64 C63 C67 C68 -122.2(3) . . . . ?
C62 C63 C67 C72 -128.1(4) . . . . ?
C64 C63 C67 C72 55.9(4) . . . . ?
C72 C67 C68 C69 0.2(5) . . . . ?
C63 C67 C68 C69 178.3(3) . . . . ?
C67 C68 C69 C70 1.1(6) . . . . ?
C68 C69 C70 C71 -1.8(6) . . . . ?
C69 C70 C71 C72 1.2(6) . . . . ?
C70 C71 C72 C67 0.2(5) . . . . ?
C68 C67 C72 C71 -0.9(5) . . . . ?
C63 C67 C72 C71 -179.0(3) . . . . ?
C74 O12 C73 O11 3.8(5) . . . . ?
C74 O12 C73 C62 -176.8(3) . . . . ?
C63 C62 C73 O11 -171.0(3) . . . . ?
C61 C62 C73 O11 8.8(4) . . . . ?
C63 C62 C73 O12 9.5(4) . . . . ?
C61 C62 C73 O12 -170.6(2) . . . . ?
C73 O12 C74 C75 164.5(3) . . . . ?
C82 N10 C76 C81 54.5(4) . . . . ?
C85 N10 C76 C81 -129.3(3) . . . . ?
C82 N10 C76 C77 -125.7(3) . . . . ?
C85 N10 C76 C77 50.4(4) . . . . ?
C81 C76 C77 C78 -1.3(5) . . . . ?
N10 C76 C77 C78 178.9(3) . . . . ?
C76 C77 C78 C79 0.4(6) . . . . ?
C77 C78 C79 C80 1.2(6) . . . . ?
C78 C79 C80 C81 -1.8(6) . . . . ?
C79 C80 C81 C76 0.9(5) . . . . ?
C77 C76 C81 C80 0.7(5) . . . . ?
N10 C76 C81 C80 -179.5(3) . . . . ?
C85 N10 C82 O13 -171.4(3) . . . . ?
C76 N10 C82 O13 5.2(4) . . . . ?
C85 N10 C82 C83 10.0(3) . . . . ?
C76 N10 C82 C83 -173.5(2) . . . . ?
O13 C82 C83 C84 165.7(3) . . . . ?
N10 C82 C83 C84 -15.7(3) . . . . ?
O13 C82 C83 C86 37.9(4) . . . . ?
N10 C82 C83 C86 -143.4(2) . . . . ?
O13 C82 C83 C89 -71.6(3) . . . . ?
N10 C82 C83 C89 107.0(2) . . . . ?
C86 C83 C84 C85 139.9(3) . . . . ?
C82 C83 C84 C85 15.4(3) . . . . ?
C89 C83 C84 C85 -100.5(3) . . . . ?
C82 N10 C85 O14 179.3(3) . . . . ?
C76 N10 C85 O14 2.8(5) . . . . ?
C82 N10 C85 C84 0.4(3) . . . . ?
C76 N10 C85 C84 -176.1(3) . . . . ?
C83 C84 C85 O14 170.6(3) . . . . ?
C83 C84 C85 N10 -10.5(3) . . . . ?
C84 C83 C86 C87 160.6(3) . . . . ?
C82 C83 C86 C87 -79.8(3) . . . . ?
C89 C83 C86 C87 33.2(3) . . . . ?
C83 C86 C87 C88 -20.8(3) . . . . ?
C83 C86 C87 C98 159.0(3) . . . . ?
C98 C87 C88 C92 -4.8(6) . . . . ?
C86 C87 C88 C92 174.8(3) . . . . ?
C98 C87 C88 C89 178.2(3) . . . . ?
C86 C87 C88 C89 -2.2(3) . . . . ?
C87 C88 C89 C91 -92.8(3) . . . . ?
C92 C88 C89 C91 89.7(3) . . . . ?
C87 C88 C89 C90 144.3(3) . . . . ?
C92 C88 C89 C90 -33.1(4) . . . . ?
C87 C88 C89 C83 23.5(3) . . . . ?
C92 C88 C89 C83 -153.9(3) . . . . ?
C84 C83 C89 C91 -45.8(3) . . . . ?
C86 C83 C89 C91 82.7(3) . . . . ?
C82 C83 C89 C91 -159.7(2) . . . . ?
C84 C83 C89 C90 75.6(3) . . . . ?
C86 C83 C89 C90 -155.9(2) . . . . ?
C82 C83 C89 C90 -38.4(3) . . . . ?
C84 C83 C89 C88 -162.7(2) . . . . ?
C86 C83 C89 C88 -34.3(3) . . . . ?
C82 C83 C89 C88 83.3(2) . . . . ?
C91 C89 C90 N11 115(4) . . . . ?
C88 C89 C90 N11 -122(4) . . . . ?
C83 C89 C90 N11 -7(4) . . . . ?
C90 C89 C91 N12 -128(4) . . . . ?
C88 C89 C91 N12 107(4) . . . . ?
C83 C89 C91 N12 -5(5) . . . . ?
C87 C88 C92 C97 129.9(4) . . . . ?
C89 C88 C92 C97 -53.4(4) . . . . ?
C87 C88 C92 C93 -53.3(5) . . . . ?
C89 C88 C92 C93 123.4(3) . . . . ?
C97 C92 C93 C94 -1.4(5) . . . . ?
C88 C92 C93 C94 -178.3(3) . . . . ?
C92 C93 C94 C95 -0.1(5) . . . . ?
C93 C94 C95 C96 1.1(5) . . . . ?
C94 C95 C96 C97 -0.5(5) . . . . ?
C93 C92 C97 C96 2.0(5) . . . . ?
C88 C92 C97 C96 178.8(3) . . . . ?
C95 C96 C97 C92 -1.0(5) . . . . ?
C99 O16 C98 O15 -4.7(6) . . . . ?
C99 O16 C98 C87 175.1(4) . . . . ?
C88 C87 C98 O15 170.0(3) . . . . ?
C86 C87 C98 O15 -9.6(5) . . . . ?
C88 C87 C98 O16 -9.9(5) . . . . ?
C86 C87 C98 O16 170.5(3) . . . . ?
C98 O16 C99 C100 -164.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 1013074'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_r140408a1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H26 N2 O6 S'
_chemical_formula_weight         530.58

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'
S S 0.1246 0.1234 '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)/n

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

_cell_length_a                   18.614(4)
_cell_length_b                   8.3550(17)
_cell_length_c                   18.861(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.82(3)
_cell_angle_gamma                90.00
_cell_volume                     2617.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6780
_cell_measurement_theta_min      2.4523
_cell_measurement_theta_max      27.9024

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21094
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.91
_reflns_number_total             6179
_reflns_number_gt                4939
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0749P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6179
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_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
S1 S 0.84375(2) 1.07807(4) 0.02212(2) 0.01780(11) Uani 1 1 d . . .
O1 O 0.78346(6) 1.20071(13) -0.01076(7) 0.0245(3) Uani 1 1 d . . .
O2 O 0.92649(6) 1.12394(13) 0.05561(7) 0.0220(2) Uani 1 1 d . . .
O3 O 0.64232(6) 0.99419(13) 0.00999(7) 0.0256(3) Uani 1 1 d . . .
O4 O 0.73217(7) 1.48731(14) 0.11850(7) 0.0292(3) Uani 1 1 d . . .
O5 O 0.93570(6) 0.63073(14) 0.25992(7) 0.0255(3) Uani 1 1 d . . .
O6 O 0.83963(6) 0.68068(14) 0.29810(7) 0.0244(3) Uani 1 1 d . . .
N1 N 0.82315(7) 0.98916(16) 0.08924(8) 0.0203(3) Uani 1 1 d . . .
N2 N 0.66998(7) 1.25622(15) 0.05162(7) 0.0184(3) Uani 1 1 d . . .
C1 C 0.86769(8) 0.86106(18) 0.13892(8) 0.0167(3) Uani 1 1 d . . .
C2 C 0.84107(8) 0.82943(18) 0.19261(9) 0.0179(3) Uani 1 1 d . . .
C3 C 0.77003(9) 0.93351(19) 0.17918(9) 0.0203(3) Uani 1 1 d . . .
H3A H 0.7762 0.9813 0.2297 0.024 Uiso 1 1 calc R . .
H3B H 0.7193 0.8715 0.1550 0.024 Uiso 1 1 calc R . .
C4 C 0.77119(8) 1.06413(19) 0.12156(9) 0.0189(3) Uani 1 1 d . . .
C5 C 0.68666(9) 1.09496(19) 0.05353(9) 0.0198(3) Uani 1 1 d . . .
C6 C 0.73288(8) 1.34450(19) 0.10977(9) 0.0203(3) Uani 1 1 d . . .
C7 C 0.80029(9) 1.23052(19) 0.15833(9) 0.0208(3) Uani 1 1 d . . .
H7A H 0.8108 1.2318 0.2147 0.025 Uiso 1 1 calc R . .
H7B H 0.8504 1.2605 0.1554 0.025 Uiso 1 1 calc R . .
C8 C 0.82640(9) 0.92875(18) -0.04958(9) 0.0184(3) Uani 1 1 d . . .
C9 C 0.75163(9) 0.8541(2) -0.08569(10) 0.0257(4) Uani 1 1 d . . .
H9 H 0.7113 0.8771 -0.0694 0.031 Uiso 1 1 calc R . .
C10 C 0.73759(10) 0.7454(2) -0.14591(11) 0.0311(4) Uani 1 1 d . . .
H10 H 0.6871 0.6924 -0.1706 0.037 Uiso 1 1 calc R . .
C11 C 0.79554(10) 0.7118(2) -0.17124(10) 0.0302(4) Uani 1 1 d . . .
C12 C 0.87005(10) 0.7869(2) -0.13323(10) 0.0261(4) Uani 1 1 d . . .
H12 H 0.9105 0.7637 -0.1493 0.031 Uiso 1 1 calc R . .
C13 C 0.88620(9) 0.89511(19) -0.07215(9) 0.0205(3) Uani 1 1 d . . .
H13 H 0.9374 0.9454 -0.0462 0.025 Uiso 1 1 calc R . .
C14 C 0.77905(12) 0.5996(3) -0.23965(13) 0.0483(6) Uani 1 1 d . . .
H14A H 0.7345 0.5281 -0.2471 0.073 Uiso 1 1 calc R . .
H14B H 0.8273 0.5361 -0.2281 0.073 Uiso 1 1 calc R . .
H14C H 0.7646 0.6620 -0.2882 0.073 Uiso 1 1 calc R . .
C15 C 0.92816(8) 0.77242(17) 0.12356(8) 0.0166(3) Uani 1 1 d . . .
C16 C 0.90705(9) 0.62283(18) 0.08737(9) 0.0210(3) Uani 1 1 d . . .
H16 H 0.8542 0.5824 0.0712 0.025 Uiso 1 1 calc R . .
C17 C 0.96279(11) 0.5330(2) 0.07497(10) 0.0276(4) Uani 1 1 d . . .
H17 H 0.9485 0.4307 0.0506 0.033 Uiso 1 1 calc R . .
C18 C 1.03971(10) 0.5930(2) 0.09820(10) 0.0285(4) Uani 1 1 d . . .
H18 H 1.0778 0.5320 0.0891 0.034 Uiso 1 1 calc R . .
C19 C 1.06106(10) 0.7410(2) 0.13452(10) 0.0262(4) Uani 1 1 d . . .
H19 H 1.1139 0.7811 0.1505 0.031 Uiso 1 1 calc R . .
C20 C 1.00564(9) 0.83127(19) 0.14771(9) 0.0205(3) Uani 1 1 d . . .
H20 H 1.0205 0.9326 0.1731 0.025 Uiso 1 1 calc R . .
C21 C 0.87032(9) 0.70656(18) 0.25474(9) 0.0192(3) Uani 1 1 d . . .
C22 C 0.96926(10) 0.5046(2) 0.31874(10) 0.0277(4) Uani 1 1 d . . .
H22A H 0.9266 0.4287 0.3145 0.033 Uiso 1 1 calc R . .
H22B H 0.9945 0.5503 0.3730 0.033 Uiso 1 1 calc R . .
C23 C 1.03109(11) 0.4212(2) 0.30152(11) 0.0334(4) Uani 1 1 d . . .
H23A H 1.0052 0.3770 0.2476 0.050 Uiso 1 1 calc R . .
H23B H 1.0557 0.3344 0.3399 0.050 Uiso 1 1 calc R . .
H23C H 1.0727 0.4979 0.3058 0.050 Uiso 1 1 calc R . .
C24 C 0.59767(8) 1.32614(18) -0.00832(9) 0.0197(3) Uani 1 1 d . . .
C25 C 0.60272(10) 1.4423(2) -0.05785(10) 0.0269(4) Uani 1 1 d . . .
H25 H 0.6537 1.4773 -0.0520 0.032 Uiso 1 1 calc R . .
C26 C 0.53196(11) 1.5074(2) -0.11668(11) 0.0342(4) Uani 1 1 d . . .
H26 H 0.5343 1.5871 -0.1515 0.041 Uiso 1 1 calc R . .
C27 C 0.45807(11) 1.4554(2) -0.12420(11) 0.0339(4) Uani 1 1 d . . .
H27 H 0.4099 1.5003 -0.1642 0.041 Uiso 1 1 calc R . .
C28 C 0.45378(9) 1.3394(2) -0.07442(10) 0.0288(4) Uani 1 1 d . . .
H28 H 0.4029 1.3049 -0.0801 0.035 Uiso 1 1 calc R . .
C29 C 0.52391(9) 1.27289(19) -0.01591(10) 0.0229(3) Uani 1 1 d . . .
H29 H 0.5214 1.1922 0.0184 0.028 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
S1 O2 1.4283(12) . ?
S1 O1 1.4373(11) . ?
S1 N1 1.6550(14) . ?
S1 C8 1.7593(16) . ?
O3 C5 1.2054(19) . ?
O4 C6 1.205(2) . ?
O5 C21 1.3359(18) . ?
O5 C22 1.4512(18) . ?
O6 C21 1.2099(19) . ?
N1 C1 1.4177(19) . ?
N1 C4 1.4939(19) . ?
N2 C5 1.379(2) . ?
N2 C6 1.3995(19) . ?
N2 C24 1.4345(18) . ?
C1 C2 1.339(2) . ?
C1 C15 1.481(2) . ?
C2 C21 1.465(2) . ?
C2 C3 1.505(2) . ?
C3 C4 1.547(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.538(2) . ?
C4 C7 1.539(2) . ?
C6 C7 1.511(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.388(2) . ?
C8 C9 1.391(2) . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 C14 1.510(2) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.392(2) . ?
C15 C16 1.393(2) . ?
C16 C17 1.383(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.501(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.379(2) . ?
C24 C29 1.388(2) . ?
C25 C26 1.394(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

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
O2 S1 O1 118.40(7) . . ?
O2 S1 N1 110.98(7) . . ?
O1 S1 N1 104.17(7) . . ?
O2 S1 C8 108.51(7) . . ?
O1 S1 C8 109.70(7) . . ?
N1 S1 C8 104.13(7) . . ?
C21 O5 C22 117.65(13) . . ?
C1 N1 C4 109.88(12) . . ?
C1 N1 S1 125.18(11) . . ?
C4 N1 S1 122.69(10) . . ?
C5 N2 C6 113.30(12) . . ?
C5 N2 C24 122.58(12) . . ?
C6 N2 C24 123.96(13) . . ?
C2 C1 N1 110.07(13) . . ?
C2 C1 C15 128.49(13) . . ?
N1 C1 C15 121.17(13) . . ?
C1 C2 C21 127.73(14) . . ?
C1 C2 C3 110.82(13) . . ?
C21 C2 C3 121.36(14) . . ?
C2 C3 C4 103.66(12) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N1 C4 C5 109.68(12) . . ?
N1 C4 C7 113.68(12) . . ?
C5 C4 C7 104.13(12) . . ?
N1 C4 C3 101.99(12) . . ?
C5 C4 C3 111.76(12) . . ?
C7 C4 C3 115.75(13) . . ?
O3 C5 N2 125.99(14) . . ?
O3 C5 C4 125.42(14) . . ?
N2 C5 C4 108.59(12) . . ?
O4 C6 N2 124.89(14) . . ?
O4 C6 C7 126.75(14) . . ?
N2 C6 C7 108.36(13) . . ?
C6 C7 C4 105.61(12) . . ?
C6 C7 H7A 110.6 . . ?
C4 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
C4 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
C13 C8 C9 121.51(15) . . ?
C13 C8 S1 119.00(12) . . ?
C9 C8 S1 119.37(12) . . ?
C10 C9 C8 118.23(16) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 121.72(16) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.64(16) . . ?
C12 C11 C14 119.43(18) . . ?
C10 C11 C14 121.91(17) . . ?
C13 C12 C11 120.95(16) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 118.92(15) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.94(14) . . ?
C20 C15 C1 121.74(13) . . ?
C16 C15 C1 118.25(13) . . ?
C17 C16 C15 120.15(15) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.78(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.27(16) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.29(15) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.58(15) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
O6 C21 O5 123.93(14) . . ?
O6 C21 C2 123.18(14) . . ?
O5 C21 C2 112.85(13) . . ?
O5 C22 C23 106.21(14) . . ?
O5 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O5 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 121.48(14) . . ?
C25 C24 N2 119.59(14) . . ?
C29 C24 N2 118.92(14) . . ?
C24 C25 C26 119.02(17) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 119.75(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.72(16) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.03(16) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.00(16) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?

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
O2 S1 N1 C1 -50.23(15) . . . . ?
O1 S1 N1 C1 -178.70(12) . . . . ?
C8 S1 N1 C1 66.33(14) . . . . ?
O2 S1 N1 C4 110.97(12) . . . . ?
O1 S1 N1 C4 -17.50(13) . . . . ?
C8 S1 N1 C4 -132.47(12) . . . . ?
C4 N1 C1 C2 9.53(17) . . . . ?
S1 N1 C1 C2 172.77(11) . . . . ?
C4 N1 C1 C15 -175.95(12) . . . . ?
S1 N1 C1 C15 -12.7(2) . . . . ?
N1 C1 C2 C21 179.87(14) . . . . ?
C15 C1 C2 C21 5.9(3) . . . . ?
N1 C1 C2 C3 3.30(18) . . . . ?
C15 C1 C2 C3 -170.71(14) . . . . ?
C1 C2 C3 C4 -14.00(16) . . . . ?
C21 C2 C3 C4 169.17(13) . . . . ?
C1 N1 C4 C5 -135.93(13) . . . . ?
S1 N1 C4 C5 60.34(16) . . . . ?
C1 N1 C4 C7 107.97(14) . . . . ?
S1 N1 C4 C7 -55.76(16) . . . . ?
C1 N1 C4 C3 -17.34(15) . . . . ?
S1 N1 C4 C3 178.92(10) . . . . ?
C2 C3 C4 N1 18.05(14) . . . . ?
C2 C3 C4 C5 135.14(13) . . . . ?
C2 C3 C4 C7 -105.89(14) . . . . ?
C6 N2 C5 O3 179.73(16) . . . . ?
C24 N2 C5 O3 -4.8(3) . . . . ?
C6 N2 C5 C4 0.54(18) . . . . ?
C24 N2 C5 C4 175.98(13) . . . . ?
N1 C4 C5 O3 59.0(2) . . . . ?
C7 C4 C5 O3 -179.05(16) . . . . ?
C3 C4 C5 O3 -53.4(2) . . . . ?
N1 C4 C5 N2 -121.85(14) . . . . ?
C7 C4 C5 N2 0.14(17) . . . . ?
C3 C4 C5 N2 125.80(14) . . . . ?
C5 N2 C6 O4 178.87(16) . . . . ?
C24 N2 C6 O4 3.5(3) . . . . ?
C5 N2 C6 C7 -1.02(18) . . . . ?
C24 N2 C6 C7 -176.38(14) . . . . ?
O4 C6 C7 C4 -178.85(16) . . . . ?
N2 C6 C7 C4 1.04(17) . . . . ?
N1 C4 C7 C6 118.61(13) . . . . ?
C5 C4 C7 C6 -0.70(16) . . . . ?
C3 C4 C7 C6 -123.79(14) . . . . ?
O2 S1 C8 C13 -9.55(14) . . . . ?
O1 S1 C8 C13 121.20(12) . . . . ?
N1 S1 C8 C13 -127.81(12) . . . . ?
O2 S1 C8 C9 174.27(12) . . . . ?
O1 S1 C8 C9 -54.98(14) . . . . ?
N1 S1 C8 C9 56.01(13) . . . . ?
C13 C8 C9 C10 -0.7(2) . . . . ?
S1 C8 C9 C10 175.42(13) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C9 C10 C11 C14 -176.86(18) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C14 C11 C12 C13 177.58(17) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C9 C8 C13 C12 1.3(2) . . . . ?
S1 C8 C13 C12 -174.79(12) . . . . ?
C2 C1 C15 C20 -105.44(19) . . . . ?
N1 C1 C15 C20 81.13(19) . . . . ?
C2 C1 C15 C16 71.4(2) . . . . ?
N1 C1 C15 C16 -102.02(17) . . . . ?
C20 C15 C16 C17 -0.4(2) . . . . ?
C1 C15 C16 C17 -177.27(14) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C15 -0.5(2) . . . . ?
C16 C15 C20 C19 0.9(2) . . . . ?
C1 C15 C20 C19 177.64(14) . . . . ?
C22 O5 C21 O6 3.1(2) . . . . ?
C22 O5 C21 C2 -179.06(13) . . . . ?
C1 C2 C21 O6 -175.84(15) . . . . ?
C3 C2 C21 O6 0.4(2) . . . . ?
C1 C2 C21 O5 6.3(2) . . . . ?
C3 C2 C21 O5 -177.45(13) . . . . ?
C21 O5 C22 C23 169.71(14) . . . . ?
C5 N2 C24 C25 -119.03(17) . . . . ?
C6 N2 C24 C25 55.9(2) . . . . ?
C5 N2 C24 C29 59.9(2) . . . . ?
C6 N2 C24 C29 -125.20(16) . . . . ?
C29 C24 C25 C26 0.1(2) . . . . ?
N2 C24 C25 C26 178.97(15) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C25 C24 C29 C28 -0.5(2) . . . . ?
N2 C24 C29 C28 -179.41(14) . . . . ?
C27 C28 C29 C24 0.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 1012903'
